Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization benomyl CONF75 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5124,-2.4975,.4082;2.3808,2.9559,.3307;.3865,3.6357,-.4254;-.8491,-.2556,.2422;1.2115,-1.1182,.9171;-1.5358,1.7528,-.3041;.7775,1.4551,.2556;2.9007,-2.5313,-.2271;2.2007,-2.1656,1.0749;-2.2274,-.3457,-.0128;3.9553,-3.6106,-.0231;-2.6453,.9376,-.3549;-.4503,1.0558,.0631;-.0279,-1.3857,.5204;-3.1431,-1.3852,.0479;-3.9584,1.2394,-.6588;4.6937,-3.9562,-1.3072;-4.4672,-1.0881,-.2542;-4.8721,.1971,-.6048;1.1028,2.7497,.0149;2.9,4.2645,.1156;3.3685,-1.6356,-.6468;2.1602,-2.8708,-.9575;2.9307,-1.8079,1.8009;1.7273,-3.0431,1.5146;4.6739,-3.2784,.7321;3.4823,-4.5103,.3812;1.5236,-.1518,.8531;-2.8622,-2.3885,.3192;-4.2547,2.2453,-.9223;5.4424,-4.7313,-1.1401;4.0082,-4.3207,-2.0743;5.2087,-3.0842,-1.7144;-5.199,-1.8832,-.2128;-5.9114,.3881,-.8344;2.9266,4.5158,-.9457;2.3302,5.0243,.6523;3.9163,4.2486,.5013;-1.4946,2.7418,-.5072; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3266814/Gau-32265.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266814/" 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 CONF75 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 1.2179 1.3325 1.4241 1.2215 1.4046 1.3823 1.4244 1.4493 1.3285 1.0176 1.3777 1.3412 1.0105 1.3054 1.3563 1.5228 1.5227 1.0942 1.0941 1.0899 1.0897 1.3923 1.3866 1.521 1.0941 1.0939 1.3812 1.3902 1.0767 1.3871 1.0812 1.0906 1.0914 1.0915 1.3924 1.0814 1.0813 1.091 1.0908 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 117.1316 108.6902 123.385 127.7113 121.5845 118.9324 117.3003 110.758 127.1934 122.0486 119.4299 111.9671 109.1359 109.5245 109.6048 109.7725 106.6922 113.2202 107.0093 109.2296 109.9032 110.5673 106.6439 106.2604 133.4871 120.2305 112.5901 109.3977 109.4505 109.4447 109.5743 106.1799 107.1309 130.1252 122.7402 107.1547 122.849 129.9912 118.484 125.6219 115.8731 117.3397 122.502 120.1581 116.9674 121.1624 121.8697 111.431 111.3696 111.2502 107.5496 107.5203 107.5158 121.9336 118.6245 119.4418 120.7853 119.4793 119.735 122.3878 109.6137 127.998 111.5616 112.0433 105.8918 109.322 109.0028 108.9005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.8934 178.8696 -65.8206 57.1241 175.7206 0.2891 -177.9428 -174.7669 7.0013 -0.664 178.5885 174.117 -6.6306 7.2327 -171.1967 -166.8441 14.7264 84.0401 -154.7198 -39.6368 -78.7154 42.5247 157.6077 9.3943 -172.3039 172.4183 -9.28 -0.6198 178.6863 179.2926 -1.4013 0.7969 -178.3834 -179.1208 1.699 177.741 -3.1913 177.2298 -3.0241 178.691 59.0962 -58.3689 57.1629 -62.4318 -179.897 -59.2999 -178.8947 63.6401 -178.2167 -56.2953 59.6588 -56.9588 64.9627 -179.0832 59.9163 -178.1623 -62.2082 0.1864 -179.1829 178.7017 -0.6676 178.5409 -1.2481 0.5055 -179.2834 -179.904 -59.8095 60.1197 58.2011 178.2957 -61.7751 -57.8495 62.245 -177.8258 -178.9061 0.858 0.3056 -179.9304 -0.0272 -179.969 179.767 -0.1749 0.1849 179.9537 -179.5773 0.1915 -0.3265 179.9053 179.6149 -0.1534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1672.8538504457 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= 1.37D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.47D-07 NBFU= 568 Berny optimization. local minimum Step number 16 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00403 0.00422 0.00456 0.00492 0.00974 0.01232 0.01609 0.01897 0.01961 0.02061 0.02120 0.02195 0.02204 0.02219 0.02228 0.02246 0.02248 0.02280 0.02301 0.02403 0.02471 0.02791 0.02948 0.03621 0.03681 0.04243 0.04918 0.04922 0.05361 0.05555 0.05574 0.05619 0.08265 0.08390 0.09691 0.10220 0.10744 0.12052 0.12126 0.12239 0.12938 0.14472 0.15718 0.15937 0.15998 0.16000 0.16000 0.16001 0.16005 0.16017 0.16061 0.16131 0.16287 0.21850 0.21919 0.21989 0.22046 0.22159 0.22634 0.23690 0.24366 0.24696 0.24884 0.24996 0.25042 0.25309 0.26488 0.29684 0.30115 0.30220 0.30988 0.34335 0.34346 0.34356 0.34396 0.34634 0.34655 0.34692 0.34716 0.34755 0.34784 0.34891 0.35126 0.35831 0.35846 0.35871 0.36454 0.38009 0.38760 0.39574 0.41361 0.43432 0.43627 0.44574 0.45397 0.45867 0.46808 0.47281 0.48074 0.48211 0.48780 0.51913 0.54264 0.57459 0.58877 0.61152 0.77714 0.79848 0.94582 0.97639 -3.74512168e-09 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 2.32404 2.55819 2.73026 2.33112 2.68029 2.63883 2.71907 2.76582 2.52397 1.92841 2.62399 2.55343 1.91568 2.48859 2.57352 2.89101 2.89224 2.07117 2.07041 2.06239 2.06243 2.64725 2.63074 2.89107 2.07224 2.07204 2.62161 2.64009 2.03619 2.63469 2.04595 2.06731 2.06909 2.06909 2.64559 2.04761 2.04741 2.06167 2.06156 2.05590 2.02951 1.89101 2.15892 2.23272 2.11613 2.09690 2.04176 1.93386 2.23386 2.11546 2.08055 1.95632 1.90292 1.90275 1.91550 1.91613 1.86804 1.97288 1.86458 1.89311 1.92537 1.92655 1.87791 1.85840 2.32359 2.10111 1.96516 1.90641 1.90551 1.91295 1.91307 1.85761 1.86972 2.27422 2.13923 1.87178 2.14846 2.26295 2.07084 2.18713 2.02499 2.04804 2.12186 2.11328 2.04224 2.11027 2.13068 1.94416 1.93713 1.93751 1.88158 1.88144 1.87936 2.12634 2.07186 2.08498 2.10940 2.08447 2.08931 2.12579 1.91734 2.24005 1.92781 1.92842 1.83730 1.92023 1.92442 1.92431 -0.00149 3.14045 -1.06714 1.06163 3.13894 -0.00036 -3.12776 -3.10936 0.04642 -0.00154 -3.14139 3.10568 -0.03418 0.09227 -3.02727 -3.01010 0.15355 1.40258 -2.75965 -0.73990 -1.47764 0.64331 2.66306 0.13945 -3.02587 3.02757 -0.13774 -0.00315 3.13231 3.14077 -0.00696 0.00291 -3.14057 -3.14082 -0.00112 3.13595 -0.00349 -3.13827 0.00370 -3.13128 1.06559 -1.00751 1.02753 -1.05878 -3.13188 -1.00622 -3.09253 1.11754 -3.13496 -1.00551 1.01925 -1.01781 1.11164 3.13640 1.03085 -3.12289 -1.09812 0.00206 -3.13398 3.13165 -0.00439 3.13024 -0.01201 0.00442 -3.13783 -3.14045 -1.04367 1.04588 1.01699 3.11377 -1.07987 -1.01576 1.08102 -3.11262 -3.13382 0.00594 0.00081 3.14058 -0.00119 3.14040 3.14106 -0.00054 0.00248 -3.14120 -3.13725 0.00225 -0.00233 3.14135 3.13926 -0.00024 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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 -0.00001 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 0.00000 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 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 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00004 -0.00004 -0.00005 -0.00003 -0.00004 -0.00003 -0.00003 0.00001 0.00002 0.00007 0.00003 0.00002 -0.00002 -0.00034 -0.00038 -0.00029 -0.00033 -0.00004 -0.00003 -0.00005 -0.00028 -0.00028 -0.00030 -0.00008 -0.00004 0.00015 0.00020 0.00007 0.00003 -0.00014 -0.00018 -0.00008 -0.00004 0.00011 0.00015 -0.00009 -0.00015 0.00008 0.00009 -0.00013 -0.00015 -0.00011 -0.00014 -0.00015 -0.00012 -0.00013 -0.00015 -0.00011 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00006 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -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 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 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 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00000 -0.00003 -0.00006 0.00008 0.00007 0.00008 0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00006 0.00004 0.00006 0.00004 -0.00008 -0.00008 -0.00008 -0.00012 -0.00012 -0.00012 0.00002 0.00004 0.00006 0.00008 -0.00003 0.00000 -0.00006 -0.00002 0.00004 -0.00002 0.00007 0.00001 -0.00010 -0.00003 -0.00006 -0.00009 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00005 0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00007 -0.00009 0.00003 0.00004 0.00004 -0.00001 -0.00004 0.00003 0.00001 0.00003 0.00004 -0.00002 -0.00000 -0.00029 -0.00034 -0.00023 -0.00029 -0.00011 -0.00011 -0.00013 -0.00040 -0.00040 -0.00042 -0.00006 -0.00000 0.00022 0.00028 0.00003 0.00003 -0.00020 -0.00020 -0.00004 -0.00005 0.00018 0.00016 -0.00019 -0.00018 0.00002 -0.00000 -0.00007 -0.00008 -0.00005 -0.00008 -0.00008 -0.00006 -0.00007 -0.00008 -0.00006 -0.00006 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00007 -0.00005 -0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 2.32404 2.55820 2.73022 2.33113 2.68031 2.63883 2.71908 2.76580 2.52399 1.92841 2.62400 2.55345 1.91568 2.48859 2.57352 2.89100 2.89224 2.07118 2.07041 2.06240 2.06244 2.64726 2.63074 2.89106 2.07224 2.07205 2.62162 2.64010 2.03620 2.63470 2.04596 2.06732 2.06910 2.06910 2.64560 2.04761 2.04741 2.06168 2.06157 2.05591 2.02949 1.89101 2.15891 2.23273 2.11614 2.09693 2.04179 1.93385 2.23385 2.11547 2.08054 1.95631 1.90292 1.90276 1.91550 1.91613 1.86803 1.97289 1.86458 1.89312 1.92536 1.92655 1.87789 1.85840 2.32360 2.10110 1.96516 1.90641 1.90551 1.91296 1.91307 1.85761 1.86972 2.27422 2.13923 1.87178 2.14846 2.26294 2.07085 2.18712 2.02498 2.04804 2.12188 2.11326 2.04224 2.11026 2.13069 1.94416 1.93714 1.93751 1.88158 1.88143 1.87935 2.12634 2.07186 2.08498 2.10940 2.08448 2.08931 2.12580 1.91732 2.24007 1.92781 1.92844 1.83730 1.92022 1.92441 1.92430 -0.00155 3.14036 -1.06711 1.06167 3.13897 -0.00037 -3.12780 -3.10932 0.04643 -0.00151 -3.14135 3.10566 -0.03418 0.09198 -3.02761 -3.01034 0.15326 1.40247 -2.75976 -0.74003 -1.47804 0.64291 2.66265 0.13938 -3.02587 3.02779 -0.13747 -0.00312 3.13234 3.14056 -0.00716 0.00287 -3.14063 -3.14065 -0.00096 3.13576 -0.00367 -3.13824 0.00369 -3.13135 1.06551 -1.00757 1.02746 -1.05886 -3.13194 -1.00630 -3.09262 1.11749 -3.13502 -1.00556 1.01920 -1.01786 1.11160 3.13636 1.03078 -3.12294 -1.09818 0.00205 -3.13399 3.13166 -0.00438 3.13026 -0.01199 0.00441 -3.13784 -3.14052 -1.04373 1.04582 1.01691 3.11370 -1.07994 -1.01583 1.08095 -3.11269 -3.13382 0.00595 0.00081 3.14059 -0.00119 3.14040 3.14106 -0.00053 0.00248 -3.14120 -3.13727 0.00224 -0.00233 3.14135 3.13926 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001220 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.509285e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 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 1.2298 1.3537 1.4448 1.2336 1.4184 1.3964 1.4389 1.4636 1.3356 1.0205 1.3886 1.3512 1.0137 1.3169 1.3618 1.5299 1.5305 1.096 1.0956 1.0914 1.0914 1.4009 1.3921 1.5299 1.0966 1.0965 1.3873 1.3971 1.0775 1.3942 1.0827 1.094 1.0949 1.0949 1.4 1.0835 1.0834 1.091 1.0909 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 116.2821 108.347 123.6973 127.9253 121.2454 120.1437 116.9844 110.8019 127.9909 121.207 119.2068 112.0887 109.0292 109.0195 109.7499 109.7863 107.031 113.0376 106.8328 108.4674 110.3153 110.3834 107.5962 106.4786 133.1321 120.3846 112.5954 109.229 109.1779 109.6039 109.6108 106.4334 107.127 130.3033 122.5688 107.2452 123.0975 129.6573 118.6502 125.3131 116.0233 117.3442 121.5737 121.082 117.0115 120.9095 122.079 111.3922 110.9896 111.011 107.8066 107.7986 107.6793 121.8304 118.7089 119.4606 120.8598 119.4315 119.7086 121.799 109.8557 128.3452 110.4554 110.4906 105.2693 110.021 110.261 110.2551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0851 179.9346 -61.1428 60.8271 179.8478 -0.0203 -179.2076 -178.1529 2.6598 -0.0881 -179.9885 177.9422 -1.9581 5.2866 -173.4497 -172.4662 8.7975 80.3619 -158.1166 -42.3933 -84.6625 36.859 152.5822 7.9897 -173.3694 173.467 -7.892 -0.1804 179.468 179.9528 -0.3989 0.1668 -179.9417 -179.9559 -0.0643 179.6765 -0.1999 -179.8094 0.2119 -179.4092 61.0541 -57.7263 58.8733 -60.6634 -179.4438 -57.6524 -177.1891 64.0306 -179.62 -57.6116 58.3989 -58.3163 63.6921 179.7027 59.0633 -178.9283 -62.9177 0.1181 -179.5637 179.4306 -0.2512 179.3498 -0.6879 0.2532 -179.7844 -179.9346 -59.7979 59.9243 58.2692 178.406 -61.8719 -58.1988 61.9379 -178.3399 -179.5546 0.3404 0.0467 179.9417 -0.068 179.9318 179.9695 -0.0307 0.1423 -179.9775 -179.7515 0.1288 -0.1338 179.9863 179.8664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0352532898 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5124,-2.4975,.4081;2.3808,2.9559,.3307;.3864,3.6357,-.4254;-.8491,-.2556,.2421;1.2115,-1.1182,.9171;-1.5358,1.7528,-.3041;.7775,1.4551,.2556;2.9007,-2.5313,-.2271;2.2007,-2.1656,1.0749;-2.2274,-.3457,-.0128;3.9553,-3.6106,-.0231;-2.6453,.9376,-.3549;-.4503,1.0558,.0631;-.0279,-1.3857,.5204;-3.1431,-1.3852,.0479;-3.9584,1.2394,-.6588;4.6937,-3.9562,-1.3072;-4.4672,-1.0881,-.2542;-4.8721,.1971,-.6048;1.1028,2.7497,.015;2.9,4.2645,.1156;3.3685,-1.6356,-.6468;2.1602,-2.8707,-.9575;2.9307,-1.8079,1.8009;1.7273,-3.0431,1.5146;4.6739,-3.2784,.7321;3.4823,-4.5104,.3812;1.5236,-.1518,.8531;-2.8622,-2.3885,.3192;-4.2547,2.2453,-.9223;5.4424,-4.7313,-1.1401;4.0082,-4.3207,-2.0743;5.2087,-3.0842,-1.7144;-5.199,-1.8832,-.2128;-5.9114,.3881,-.8344;2.9266,4.5158,-.9457;2.3302,5.0243,.6523;3.9163,4.2486,.5013;-1.4946,2.7418,-.5072; 0.000000 6.173808 0.000000 6.254520 2.238622 0.000000 2.273139 4.555600 4.136941 0.000000 2.265648 4.278944 5.008272 2.333581 0.000000 4.429373 4.146122 2.693560 2.191652 4.157072 0.000000 4.160541 2.197391 2.317725 2.360597 2.692164 2.398613 0.000000 3.471860 5.539920 6.662814 4.411359 2.481825 6.167806 4.542272 0.000000 2.813460 5.178348 6.260761 3.693598 1.449275 5.587142 3.975638 1.522773 0.000000 2.783648 5.679250 4.780581 1.404578 3.645170 2.228595 3.513457 5.578545 4.909472 0.000000 4.624432 6.761882 8.087522 5.865916 3.824219 7.680963 5.986429 1.522735 2.524351 6.991831 0.000000 4.114803 5.459425 4.059092 2.237534 4.551825 1.377696 3.515150 6.542794 5.929393 1.392321 8.022775 0.000000 3.570557 3.420106 2.755860 1.382310 2.866551 1.341224 1.305396 4.917420 4.292861 2.264502 6.418143 2.237571 0.000000 1.217936 4.968647 5.126517 1.424438 1.328523 3.578220 2.964641 3.232324 2.425333 2.490726 4.594742 3.607615 2.519649 0.000000 2.878851 7.031242 6.155569 2.564422 4.448500 3.543151 4.845782 6.157682 5.497271 1.386630 7.439455 2.409433 3.634522 3.150836 0.000000 5.194024 6.641604 4.967321 3.565740 5.896557 2.501657 4.828208 7.839128 7.248028 2.434394 9.303427 1.381173 3.586300 4.871415 2.837707 0.000000 5.672156 7.470525 8.773074 6.842321 5.012714 8.509108 6.860062 2.532133 3.885296 7.912801 1.521038 8.872277 7.311547 5.678114 8.358355 10.113017 0.000000 4.250392 7.974406 6.775063 3.745700 5.798305 4.082401 5.851060 7.507985 6.883930 2.371966 8.795208 2.726333 4.564257 4.516202 1.390246 2.416575 9.656965 0.000000 5.224404 7.816050 6.285560 4.136061 6.407521 3.693413 5.851590 8.246446 7.643843 2.764000 9.631256 2.359955 4.553650 5.218997 2.432940 1.387127 10.452189 1.392360 0.000000 5.504208 1.332486 1.221545 3.590685 3.973184 2.838642 1.356344 5.583900 5.146679 4.546678 6.970769 4.179560 2.298628 4.316895 5.926705 5.324525 7.720828 6.769484 6.526800 0.000000 7.579841 1.424150 2.646861 5.873857 5.697947 5.114772 3.523771 6.804430 6.538684 6.896367 7.946701 6.483782 4.639250 6.376603 8.272954 7.535766 8.533534 9.113829 8.801550 2.352556 0.000000 4.113003 4.797125 6.060367 4.525748 2.714018 5.970784 4.132728 1.094202 2.146748 5.777490 2.152697 6.547692 4.725538 3.600026 6.553331 7.870750 2.752740 7.864597 8.442039 4.980126 5.967531 0.000000 3.024445 5.971389 6.764857 4.163449 2.735976 5.955204 4.700658 1.094069 2.151609 5.149721 2.154729 6.161183 4.824364 3.029451 5.598529 7.377007 2.778276 6.898967 7.680526 5.801110 7.253273 1.755554 0.000000 3.777598 5.015673 6.407982 4.373345 2.052435 6.087582 4.203684 2.153326 1.089925 5.659807 2.761601 6.578525 4.759378 3.251336 6.335844 7.924381 4.169327 7.711733 8.407820 5.225123 6.301923 2.492407 3.054809 0.000000 2.556994 6.149487 7.082936 4.003401 2.080448 6.079117 4.766630 2.161555 1.089744 5.024797 2.765988 6.201677 4.863098 2.610755 5.349853 7.442501 4.194744 6.732231 7.651366 6.016231 7.532106 3.057132 2.515672 1.748105 0.000000 5.254710 6.654735 8.217475 6.315107 4.085195 8.058927 6.149346 2.149947 2.733582 7.535449 1.094052 8.516265 6.744639 5.072843 8.072030 9.841808 2.149057 9.451437 10.246585 7.043052 7.773149 2.510802 3.056010 2.518591 3.057769 0.000000 4.473229 7.547195 8.751746 6.073160 4.117081 8.054648 6.551170 2.150524 2.760740 7.078138 1.093923 8.232234 6.822653 4.701507 7.333072 9.460715 2.150611 8.678155 9.639962 7.648787 8.798122 3.055127 2.495636 3.102107 2.552954 1.749460 0.000000 3.137805 3.265759 4.156081 2.452329 1.017608 3.785051 1.869695 2.953858 2.136086 3.854566 4.317900 4.475068 2.445168 2.010129 4.893691 5.854409 5.402737 6.163863 6.569092 3.049275 4.684170 2.802613 3.328102 2.370800 2.972990 4.440080 4.801670 0.000000 2.354040 7.486777 6.884722 2.933941 4.308834 4.392935 5.293860 5.790518 5.123852 2.164786 6.934666 3.400660 4.212612 3.013195 1.076652 3.914065 7.886358 2.143810 3.402801 6.497293 8.803761 6.349926 5.204592 6.007539 4.787614 7.599670 6.690217 4.952145 0.000000 6.186203 6.790080 4.870367 4.382755 6.676503 2.831475 5.228319 8.631287 8.069486 3.413271 10.124461 2.149919 4.106023 5.756007 3.918824 1.081208 10.894039 3.406294 2.162605 5.462222 7.506252 8.558618 8.205270 8.687587 8.348058 10.628625 10.353686 6.502884 4.995237 0.000000 6.545733 8.404109 9.802056 7.843832 5.931873 9.562295 7.872756 3.483358 4.690165 8.906754 2.171417 9.907810 8.346413 6.623794 9.290833 11.147031 1.090561 10.595227 11.444036 8.725320 9.432102 3.758723 3.777264 4.848096 4.868223 2.491281 2.491005 6.348340 8.751312 11.947986 0.000000 5.470158 7.834626 8.896117 6.744247 5.198678 8.411729 7.016102 2.800141 4.222452 7.676818 2.171302 8.653110 7.304407 5.624700 8.016433 9.817622 1.091415 9.251805 10.071308 7.924457 8.929144 3.107592 2.600911 4.742602 4.440205 3.066806 2.518319 5.667707 7.527654 10.616755 1.760200 0.000000 6.130227 6.975755 8.370901 6.966009 5.173683 8.418594 6.642324 2.800777 4.203741 8.104906 2.169895 8.927942 7.233467 5.941445 8.703144 10.190315 1.091518 9.986952 10.659294 7.340465 7.917166 2.573808 3.148217 4.378889 4.748466 2.511736 3.066849 5.363780 8.352169 10.889713 1.759954 1.760592 0.000000 4.767301 9.009166 7.854948 4.666653 6.554069 5.162090 6.861636 8.125584 7.516195 3.351746 9.317793 3.807656 5.591386 5.246436 2.131335 3.389471 10.166608 1.081374 2.142012 7.824811 10.173215 8.582009 7.462443 8.375718 7.232081 10.015620 9.089527 7.023365 2.449263 4.294086 11.054918 9.704611 10.583772 0.000000 6.246595 8.758494 7.097644 5.215375 7.488115 4.614010 6.860610 9.302944 8.716222 3.845169 10.677078 3.346501 5.574460 6.292646 3.403880 2.137678 11.470139 2.145101 1.081330 7.449635 9.673070 9.499806 8.705545 9.484187 8.697172 11.311271 10.663673 7.643222 4.282283 2.490236 12.458367 11.050306 11.682753 2.460227 0.000000 7.927562 2.088183 2.738208 6.199443 6.176884 5.287667 3.928068 7.083725 7.017858 7.146216 8.243075 6.648239 4.938939 6.760694 8.523532 7.630237 8.661873 9.303258 8.921177 2.714482 1.091005 6.174488 7.426206 6.894379 8.039179 8.161967 9.140064 5.195238 9.098365 7.531759 9.585189 8.973736 7.972345 10.368682 9.755019 0.000000 8.044676 2.093856 2.620622 6.176785 6.249135 5.153951 3.912436 7.627956 7.203399 7.074621 8.812404 6.516944 4.881280 6.831253 8.450029 7.455884 9.490752 9.186241 8.760950 2.662028 1.090842 6.864344 8.059240 6.953990 8.135674 8.627499 9.607790 5.242362 9.056545 7.318668 10.395644 9.878205 8.923757 10.254237 9.572210 1.779829 0.000000 8.070445 2.014442 3.700571 6.562296 6.024272 6.050058 4.209040 6.894182 6.664386 7.688744 7.876824 7.399345 5.427083 6.877718 9.043242 8.509504 8.437666 9.966653 9.740314 3.224751 1.087144 6.020148 7.476440 6.272270 7.680332 7.568595 8.770541 5.021168 9.488554 8.532592 9.255386 8.948522 7.768489 11.008947 10.642854 1.773297 1.772035 0.000000 5.408555 3.970752 2.084279 3.156299 4.924517 1.010482 2.720295 6.870418 6.343504 3.211502 8.383846 2.145282 2.063561 4.499266 4.478527 2.889674 9.154107 4.854687 4.229898 2.649397 4.692429 6.544486 6.712742 6.753503 6.923361 8.707953 8.840353 4.396923 5.373345 2.834949 10.216144 9.089324 8.962856 5.932870 5.015416 4.784030 4.602528 5.706617 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5371,-2.4752,-.459;-.7563,3.6916,-.2613;1.3513,3.4189,.4424;.7483,-.6083,-.2871;-1.4968,-.4727,-.9091;2.2552,.8886,.2533;.032,1.6406,-.2423;-3.6071,-1.0284,.2729;-2.8473,-.9804,-1.0459;1.9543,-1.2955,-.0722;-5.0315,-1.5354,.0915;2.8982,-.3297,.2668;.9663,.7421,-.0877;-.49,-1.2615,-.5498;2.3226,-2.629,-.1662;4.2178,-.6368,.5353;-5.8174,-1.5481,1.3937;3.65,-2.9451,.1002;4.5833,-1.9721,.448;.3102,2.9426,.0164;-.6469,5.0913,-.0225;-3.6273,-.0263,.7119;-3.0729,-1.6704,.9795;-3.3641,-.3265,-1.7483;-2.8146,-1.9681,-1.5051;-5.5497,-.9089,-.6406;-5.0081,-2.5436,-.3323;-1.3541,.5317,-.8295;1.6258,-3.404,-.4363;4.9294,.1339,.7973;-6.833,-1.9156,1.2425;-5.3428,-2.1894,2.1384;-5.8906,-.5466,1.8214;3.96,-3.9788,.0325;5.6065,-2.258,.6493;-.5372,5.3092,1.0409;.1851,5.5363,-.5698;-1.5766,5.5277,-.3791;2.6545,1.7925,.4644; 0.3194939 0.2142732 0.1344603 -19.17239 -19.11475 -19.10845 -14.39619 -14.37829 -14.33864 -14.31099 -10.32839 -10.32255 -10.31496 -10.23063 -10.22834 -10.21556 -10.19804 -10.18459 -10.18429 -10.17865 -10.17666 -10.15764 -10.15675 -10.14803 -1.12837 -1.09501 -1.05943 -1.03101 -0.95552 -0.93817 -0.92787 -0.86519 -0.79662 -0.77086 -0.76439 -0.74067 -0.72816 -0.69866 -0.65826 -0.64496 -0.63085 -0.59809 -0.59285 -0.57999 -0.56025 -0.55197 -0.54428 -0.52876 -0.51363 -0.49426 -0.49171 -0.48076 -0.47097 -0.46535 -0.45632 -0.45282 -0.44978 -0.44189 -0.43562 -0.42292 -0.41472 -0.40823 -0.38439 -0.38058 -0.37484 -0.36937 -0.36612 -0.35570 -0.35188 -0.33999 -0.33662 -0.33162 -0.32109 -0.31713 -0.30763 -0.30118 -0.28331 -0.27212 -0.25342 -0.23182 -0.04408 -0.02126 -0.00157 0.00205 0.01512 0.01681 0.02364 0.02761 0.03061 0.03252 0.03744 0.04237 0.04691 0.04810 0.05212 0.05584 0.05835 0.06031 0.06890 0.07206 0.07283 0.07794 0.07981 0.08225 0.08378 0.08855 0.09351 0.09945 0.10524 0.10775 0.11373 0.11583 0.11920 0.12535 0.12926 0.13229 0.13578 0.14157 0.14166 0.14614 0.14902 0.15391 0.15716 0.15886 0.15985 0.16302 0.16921 0.17302 0.17487 0.17776 0.17960 0.18196 0.18515 0.18681 0.19114 0.19391 0.20018 0.20113 0.20340 0.20648 0.20839 0.21030 0.21325 0.21638 0.21935 0.22225 0.22471 0.22602 0.22784 0.23216 0.23452 0.24085 0.24248 0.24717 0.25061 0.25153 0.25432 0.25690 0.25825 0.26303 0.26868 0.27235 0.27437 0.27590 0.28187 0.28458 0.28552 0.28831 0.29502 0.29908 0.30121 0.30448 0.30594 0.30891 0.31347 0.31440 0.31613 0.32172 0.33040 0.33083 0.33735 0.34137 0.34740 0.35119 0.35471 0.35803 0.36435 0.36614 0.37050 0.38193 0.39325 0.39547 0.40415 0.41390 0.41857 0.41899 0.42609 0.43541 0.44212 0.44503 0.45569 0.45926 0.46314 0.46715 0.47627 0.48924 0.49434 0.50349 0.51064 0.52592 0.52843 0.53818 0.54057 0.54294 0.54644 0.55274 0.55705 0.56360 0.56878 0.57351 0.58306 0.58921 0.59671 0.60711 0.61448 0.61991 0.62440 0.63009 0.63574 0.64007 0.64698 0.64851 0.65806 0.66021 0.66983 0.67373 0.67926 0.68795 0.69186 0.69613 0.70144 0.70369 0.70675 0.71335 0.71885 0.72680 0.72900 0.73144 0.74158 0.74605 0.74840 0.75166 0.75878 0.76187 0.76475 0.77339 0.78613 0.79549 0.80514 0.81637 0.82504 0.83543 0.84495 0.85417 0.86144 0.87103 0.88942 0.89194 0.89900 0.91094 0.91325 0.91682 0.93192 0.93693 0.93856 0.94851 0.96604 0.97840 0.98214 0.99043 0.99425 1.00258 1.01027 1.01778 1.02034 1.02510 1.03090 1.05294 1.05715 1.06964 1.07837 1.08707 1.09212 1.09378 1.10335 1.11267 1.12093 1.13262 1.15010 1.15406 1.15941 1.16153 1.16698 1.17898 1.18297 1.19518 1.20420 1.20828 1.23496 1.25833 1.26171 1.27419 1.29441 1.31253 1.31764 1.32633 1.34327 1.36118 1.37532 1.37791 1.39712 1.40015 1.41075 1.43032 1.45596 1.45920 1.47258 1.47459 1.48405 1.50392 1.51885 1.53506 1.53893 1.54628 1.55300 1.55631 1.55924 1.56547 1.56825 1.57379 1.58601 1.59244 1.59835 1.60690 1.61367 1.62548 1.62893 1.63275 1.63805 1.64844 1.66171 1.67854 1.68403 1.69169 1.69969 1.70120 1.71335 1.71812 1.72130 1.73558 1.74226 1.74453 1.75152 1.75674 1.77561 1.78086 1.79359 1.80343 1.81174 1.82145 1.85154 1.85465 1.86954 1.87547 1.88149 1.88735 1.89278 1.89553 1.90429 1.91126 1.91367 1.92976 1.93774 1.96504 1.98452 1.99442 2.01203 2.02658 2.03490 2.04933 2.05852 2.06754 2.08486 2.09270 2.10291 2.12239 2.12587 2.13594 2.15028 2.15689 2.18149 2.18945 2.19256 2.20611 2.21322 2.22071 2.23759 2.24952 2.28241 2.28811 2.32213 2.32809 2.34027 2.35414 2.36572 2.39585 2.40483 2.41627 2.42735 2.43738 2.44616 2.46764 2.47475 2.48259 2.49314 2.51332 2.52180 2.52598 2.53109 2.53850 2.54619 2.55622 2.56163 2.56550 2.59231 2.60584 2.61155 2.62759 2.63375 2.64059 2.65714 2.66573 2.67973 2.69238 2.70707 2.71273 2.71555 2.72335 2.73715 2.73989 2.74883 2.75294 2.77247 2.77683 2.78107 2.78194 2.79658 2.81958 2.82553 2.83365 2.83710 2.84495 2.86166 2.86316 2.87605 2.87854 2.89095 2.89411 2.91193 2.91870 2.92664 2.93226 2.95243 2.96239 2.96667 2.98375 3.00308 3.00880 3.01644 3.04169 3.04671 3.06691 3.07353 3.08487 3.13129 3.14422 3.22414 3.23048 3.23776 3.27871 3.32613 3.34464 3.35699 3.36824 3.38183 3.40370 3.44376 3.46524 3.48306 3.50565 3.54742 3.57114 3.59159 3.61826 3.65563 3.65761 3.68513 3.73111 3.76481 3.78910 3.80606 3.82693 3.82799 3.83075 3.86634 3.88200 3.88750 3.90852 3.90994 3.92804 3.95103 3.97927 3.98985 4.03456 4.04608 4.08178 4.12012 4.12675 4.14091 4.22445 4.23738 4.36700 4.47765 4.73475 4.80994 4.85279 4.91660 4.97375 4.97659 5.03980 5.08571 5.11262 5.18707 5.26764 5.34068 5.36935 5.45778 5.73201 5.82508 5.90610 23.62863 23.85396 23.88132 23.90100 23.91208 23.92660 23.93106 23.94117 23.97078 23.98666 23.99238 24.09250 24.12279 24.21576 35.53930 35.65777 35.72359 35.74890 49.92381 50.01633 50.04879 1-A. 1.0886 2.5112 -0.0061 2.7370 -101.0344 -124.5621 -126.9109 -7.9056 3.8027 -1.4701 16.4681 -7.0597 -9.4084 -7.9056 3.8027 -1.4701 53.0333 104.1472 -6.0509 -12.4356 -11.3979 4.8478 -11.3929 16.1168 -6.8709 -5.6615 -5932.9584 -3430.1915 -413.3136 -43.6217 176.1529 -277.5110 -31.3976 11.1632 13.3813 -1664.0349 -1195.5847 -741.0472 -1.0732 -21.6034 23.0732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4213,-2.4788,.4627;2.3824,3.1069,.3096;.2895,3.7798,-.2204;-.7954,-.226,.2078;1.3072,-1.0503,.8714;-1.5458,1.7999,-.2686;.7996,1.5479,.2479;2.9125,-2.6074,-.2392;2.3071,-2.1002,1.0711;-2.1845,-.3408,-.0549;3.944,-3.7139,-.0062;-2.6406,.9499,-.3522;-.4309,1.1147,.0681;.0536,-1.3457,.5176;-3.0688,-1.416,-.0482;-3.9669,1.2221,-.6546;4.5638,-4.2234,-1.3088;-4.406,-1.1489,-.3521;-4.8511,.1441,-.6517;1.0683,2.8729,.0843;2.8213,4.4764,.1714;3.3822,-1.7679,-.7644;2.1084,-2.9796,-.8835;3.0851,-1.6784,1.7097;1.8412,-2.9219,1.6177;4.734,-3.3379,.6547;3.4659,-4.5461,.524;1.5983,-.077,.7751;-2.7394,-2.4159,.1812;-4.2904,2.2305,-.8795;5.2964,-5.0136,-1.1198;3.7965,-4.6307,-1.9753;5.0736,-3.4152,-1.8434;-5.1132,-1.9699,-.3543;-5.8962,.3122,-.8828;2.651,4.8305,-.8464;2.2993,5.1184,.8824;3.8867,4.4595,.3911;-1.52,2.8013,-.4239; 0.000000 6.251714 0.000000 6.335688 2.261469 0.000000 2.297760 4.606246 4.172137 0.000000 2.279334 4.330528 5.055362 2.353842 0.000000 4.484009 4.180139 2.700053 2.212355 4.190760 0.000000 4.213163 2.222519 2.336837 2.385910 2.719680 2.414803 0.000000 3.409365 5.765005 6.904841 4.429409 2.497018 6.269131 4.687005 0.000000 2.820948 5.263011 6.349240 3.726051 1.463610 5.643635 4.032216 1.529856 0.000000 2.819158 5.733774 4.809024 1.418350 3.681461 2.244144 3.544532 5.581317 4.953579 0.000000 4.560833 7.004383 8.340051 5.888367 3.849392 7.785146 6.134975 1.530506 2.538479 6.995583 0.000000 4.164782 5.506506 4.075617 2.258614 4.591636 1.388558 3.543016 6.595828 5.984085 1.400862 8.076377 0.000000 3.615084 3.455746 2.775734 1.396410 2.890214 1.351219 1.316906 5.012715 4.340341 2.282225 6.516195 2.255336 0.000000 1.229829 5.029103 5.183644 1.438870 1.335628 3.615355 3.000316 3.215306 2.440087 2.519242 4.584534 3.644883 2.547590 0.000000 2.898211 7.092246 6.188938 2.578688 4.486469 3.565096 4.882274 6.101821 5.533642 1.392127 7.379768 2.423476 3.657326 3.174004 0.000000 5.245586 6.693025 4.984674 3.591567 5.942093 2.518875 4.862163 7.884464 7.306118 2.445268 9.347023 1.387298 3.610690 4.912443 2.851983 0.000000 5.570781 7.817334 9.138121 6.855683 5.042577 8.642300 7.063991 2.546038 3.906979 7.885822 1.529888 8.920872 7.438993 5.653241 8.229662 10.141734 0.000000 4.279023 8.039464 6.808592 3.768502 5.843558 4.108961 5.893342 7.463298 6.927936 2.382556 8.741883 2.742611 4.593680 4.547870 1.397078 2.430269 9.530205 0.000000 5.267324 7.875694 6.311060 4.162281 6.455319 3.716665 5.891586 8.247153 7.697108 2.775294 9.625728 2.371782 4.582384 5.257668 2.444358 1.394220 10.399411 1.399986 0.000000 5.567988 1.353738 1.233578 3.618290 4.008464 2.847651 1.361846 5.791377 5.219243 4.574667 7.187791 4.200492 2.310653 4.360463 5.960456 5.350156 8.032278 6.806859 6.559497 0.000000 7.679484 1.444793 2.655019 5.932572 5.772947 5.140919 3.559430 7.096334 6.657797 6.950899 8.268858 6.522510 4.678576 6.455774 8.334378 7.573188 8.995261 9.173507 8.849449 2.377418 0.000000 4.059304 5.090813 6.374751 4.557968 2.737940 6.104108 4.323042 1.096016 2.152932 5.790334 2.162725 6.620483 4.852051 3.591848 6.500164 7.934853 2.778869 7.823634 8.453177 5.254694 6.338932 0.000000 2.909094 6.208392 7.031182 4.147954 2.728374 6.047742 4.846773 1.095613 2.152508 5.106753 2.162888 6.186831 4.910940 2.975775 5.472318 7.390306 2.785101 6.787587 7.631948 6.022528 7.563993 1.762109 0.000000 3.806667 5.035118 6.428989 4.407203 2.063580 6.120245 4.215329 2.165850 1.091372 5.715923 2.797407 6.628995 4.781073 3.274433 6.405426 7.983355 4.216066 7.787699 8.478310 5.236762 6.349607 2.493443 3.061376 0.000000 2.578586 6.192774 7.120303 4.025791 2.084529 6.109435 4.789602 2.166721 1.091389 5.066128 2.772406 6.241644 4.884458 2.624908 5.399114 7.487990 4.203725 6.786047 7.703078 6.043899 7.601861 3.062830 2.516131 1.761359 0.000000 5.229957 6.869053 8.436863 6.360656 4.125927 8.166114 6.286142 2.156487 2.755898 7.573099 1.096582 8.589793 6.844438 5.088619 8.066694 9.910309 2.160741 9.452252 10.281347 7.234446 8.059512 2.511206 3.064057 2.566271 3.077172 0.000000 4.403219 7.732298 8.942283 6.076359 4.123334 8.125125 6.657500 2.155755 2.761266 7.067323 1.096478 8.262216 6.887547 4.678347 7.268261 9.482023 2.160753 8.618319 9.620495 7.809252 9.052446 3.063589 2.505584 3.126493 2.544422 1.756435 0.000000 3.153616 3.311831 4.192648 2.464565 1.020470 3.807553 1.885725 3.026379 2.164155 3.881791 4.397713 4.504897 2.457195 2.015477 4.924705 5.890986 5.507232 6.202569 6.609101 3.075687 4.753262 2.900229 3.381801 2.376664 2.977048 4.525545 4.850197 0.000000 2.335957 7.533332 6.908090 2.928372 4.326230 4.404571 5.314216 5.670770 5.134090 2.160984 6.810810 3.409294 4.219849 3.009894 1.077508 3.929454 7.669660 2.160366 3.421545 6.517620 8.855864 6.228003 4.995256 6.066746 4.827113 7.544942 6.569714 4.963817 0.000000 6.240928 6.834423 4.879550 4.408198 6.720309 2.844593 5.257925 8.700495 8.129445 3.424424 10.193354 2.154035 4.127811 5.797564 3.934528 1.082672 10.965176 3.422348 2.172409 5.482438 7.531631 8.652755 8.251728 8.739697 8.389290 10.714567 10.394906 6.537573 5.012024 0.000000 6.451513 8.745056 10.158786 7.860873 5.965435 9.693476 8.071186 3.499709 4.714176 8.884390 2.181347 9.957340 8.471666 6.604667 9.168835 11.176277 1.093976 10.471922 11.392674 9.029053 9.892098 3.784818 3.788933 4.900970 4.879327 2.504663 2.504278 6.452625 8.544841 12.018408 0.000000 5.325827 8.190857 9.279780 6.726986 5.207626 8.532579 7.217901 2.808762 4.231048 7.606751 2.177023 8.672572 7.419958 5.569104 7.821762 9.811706 1.094916 9.057461 9.966512 8.245556 9.407392 3.135841 2.601439 4.775074 4.433145 3.076928 2.522493 5.756099 7.230003 10.661850 1.768677 0.000000 6.032374 7.376704 8.791480 6.987420 5.210470 8.572866 6.875521 2.810068 4.228117 8.082741 2.177291 8.988182 7.380657 5.920979 8.574300 10.229828 1.094915 9.860172 10.610814 7.700639 8.450492 2.595935 3.146987 4.426662 4.761461 2.522331 3.077075 5.484341 8.132686 10.976753 1.768585 1.768001 0.000000 4.789609 9.077399 7.890830 4.690451 6.600723 5.190874 6.906445 8.051850 7.557114 3.364671 9.230122 3.826103 5.622887 5.276913 2.140151 3.404841 9.981679 1.083549 2.150858 7.864831 10.236611 8.507708 7.311053 8.459185 7.290975 9.992873 9.000547 7.064252 2.474004 4.312347 10.872441 9.438737 10.396045 0.000000 6.290799 8.818641 7.122188 5.243778 7.538054 4.638617 6.902152 9.302266 8.771076 3.858578 10.668019 3.359634 5.605137 6.333225 3.417218 2.145277 11.408966 2.153422 1.083441 7.483080 9.718425 9.509451 8.655043 9.557593 8.750916 11.344098 10.641028 7.685589 4.305809 2.501735 12.397336 10.934949 11.625534 2.469845 0.000000 8.036083 2.092706 2.659494 6.209511 6.272160 5.208797 3.924376 7.467260 7.199303 7.123964 8.682455 6.580611 4.913445 6.837559 8.507157 7.540195 9.265317 9.262821 8.847722 2.683947 1.090990 6.639308 7.829050 7.006241 8.174832 8.562419 9.511239 5.274513 9.089737 7.412470 10.196998 9.596918 8.651898 10.332996 9.668085 0.000000 8.080460 2.093095 2.654669 6.212453 6.247881 5.207816 3.924258 7.830804 7.221035 7.126346 9.027945 6.580460 4.913883 6.852702 8.507587 7.537121 9.858910 9.260867 8.844457 2.682222 1.090932 7.162756 8.290483 6.891821 8.086805 8.802710 9.741242 5.243471 9.090934 7.407288 10.753955 10.268974 9.378121 10.330405 9.663393 1.787554 0.000000 8.167209 2.024584 3.711608 6.626450 6.102593 6.084445 4.245927 7.161500 6.781369 7.752469 8.183244 7.448173 5.471176 6.957605 9.115504 8.558824 8.873583 10.038711 9.800981 3.248837 1.087937 6.353713 7.754160 6.328838 7.757178 7.847683 9.016411 5.095408 9.550933 8.570190 9.695797 9.393550 8.271190 11.085607 10.701792 1.787715 1.787603 0.000000 5.465598 3.982523 2.067092 3.176343 4.950308 1.013734 2.720872 6.995433 6.395863 3.232754 8.513396 2.165327 2.067099 4.534348 4.508389 2.921414 9.335019 4.892752 4.267210 2.638646 4.691198 6.710096 6.840765 6.769576 6.944152 8.829849 8.929907 4.409785 5.391934 2.865085 10.393277 9.268573 9.172581 5.973328 5.055475 4.657610 4.654221 5.713670 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8379,-2.359,-.5677;-.3311,3.857,-.1338;1.8186,3.3236,.3226;.6568,-.6401,-.2659;-1.5828,-.2246,-.8595;2.3603,.6799,.2342;.2136,1.7029,-.1857;-3.7373,-.776,.276;-2.9867,-.5946,-1.0447;1.7901,-1.4695,-.0677;-5.1982,-1.1765,.0574;2.8566,-.6169,.2456;1.0444,.6874,-.0725;-.6569,-1.1425,-.5696;1.9875,-2.8455,-.1437;4.138,-1.0852,.497;-5.9624,-1.352,1.3711;3.2757,-3.3239,.1086;4.334,-2.4637,.4248;.6756,2.9663,.0269;.0079,5.2478,.0622;-3.6908,.1596,.8449;-3.2286,-1.5405,.8737;-3.4471,.1985,-1.6363;-3.0275,-1.5122,-1.6343;-5.6932,-.4152,-.5573;-5.2338,-2.11,-.5166;-1.3242,.753,-.723;1.1818,-3.5185,-.3866;4.943,-.4017,.7359;-7.0028,-1.6389,1.1922;-5.5029,-2.1284,1.9914;-5.9664,-.4228,1.9502;3.4539,-4.3914,.0565;5.3195,-2.872,.6144;.3605,5.4143,1.0811;.7709,5.5593,-.6526;-.9163,5.7951,-.1108;2.8616,1.5415,.4187; 0.3057685 0.2138958 0.1315298 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= 584 584 584 584 584 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= 1.42D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.68D-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= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. 1 4.28284413e-01 9.87971318e-01 -2.38351782e-03 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 -0.006407548 -0.018467558 -0.001705821 0.012728708 -0.003361334 0.004751343 -0.010229881 0.014776805 -0.006571198 0.000230737 -0.004446023 0.001031994 0.004293230 0.002526420 0.003212670 -0.003004094 0.009773179 -0.002886969 0.008078441 -0.001674358 0.002456552 -0.000239394 0.000445423 -0.002051672 0.004028681 -0.004131813 0.003733903 -0.003666687 -0.003391198 0.000102910 0.000822951 -0.001283740 0.001479548 -0.004732679 0.001932420 -0.001522504 0.001951440 0.001123671 0.000454596 0.003586138 0.008002485 0.001327403 0.000477235 -0.005486748 0.001430728 -0.002080836 0.004612582 -0.001353525 0.001975031 -0.001245967 -0.002224199 -0.003448941 -0.003901510 0.000202766 -0.004994401 0.001267440 -0.001261144 -0.002687342 -0.010286876 0.001442367 0.007030042 0.011769504 -0.000806689 0.000547913 0.001414251 -0.000179457 -0.001437150 -0.000337381 -0.000437772 0.001327898 0.000904061 0.000767384 -0.001460189 -0.000822424 -0.000304959 0.001007665 0.000904544 0.001301706 -0.001168798 -0.001291873 0.000668024 -0.000776139 0.002565249 -0.000812058 0.001806101 -0.000143615 0.000256405 0.000216523 0.001212380 -0.000156301 0.001640366 -0.001783779 0.000411372 -0.001876756 -0.000679561 -0.001445221 0.000898321 0.002112570 -0.000662691 -0.001092671 -0.001210586 0.000023570 -0.001509862 0.000297429 -0.000347003 -0.001656156 -0.001374097 -0.001262094 -0.002169773 -0.001288771 0.000643990 0.001045044 -0.001185444 0.000470158 0.000946835 0.002154244 -0.000178112 0.018467558 0.004016711 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.413157795134 -989.413159696482 -0.000001901349 -989.413159703692 -0.000000007209 -989.413159715633 -0.000000011941 -989.413159716452 -0.000000000819 -989.413159716463 -0.000000000011 -989.413159716516 -0.000000000053 -989.413159717 7 9.853051792086e+02 -5.627426675606e+03 1.992924050766e+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) PT34574.100S 2022-03-16T19:27:15.000 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 -0.479218 -0.139462 -0.428641 -0.190495 -0.226405 -0.272746 -0.642354 0.007734 -0.186351 0.977908 -0.254279 0.355609 0.427437 0.008865 -0.547641 -0.654401 -0.608169 -0.483937 -0.244820 0.281333 -0.148263 0.150472 0.152734 0.177807 0.180226 0.149038 0.148911 0.423669 0.176146 0.165243 0.146564 0.144205 0.144137 0.167985 0.169356 0.176678 0.173904 0.181035 0.420187 -0.00000 -19.17169 -19.11728 -19.11059 -14.39985 -14.38087 -14.34211 -14.31637 -10.33219 -10.32692 -10.31986 -10.23448 -10.23236 -10.21683 -10.20128 -10.18768 -10.18688 -10.18183 -10.18002 -10.15952 -10.15885 -10.15009 -1.11791 -1.08752 -1.05323 -1.02449 -0.95142 -0.93489 -0.92448 -0.86273 -0.79416 -0.76786 -0.76302 -0.73721 -0.72516 -0.69535 -0.65608 -0.64426 -0.62938 -0.59669 -0.59213 -0.57883 -0.55753 -0.54807 -0.54369 -0.52588 -0.50865 -0.49277 -0.48658 -0.47926 -0.47014 -0.46452 -0.45505 -0.45219 -0.44836 -0.44155 -0.43404 -0.42140 -0.41341 -0.40910 -0.38384 -0.38124 -0.37309 -0.37123 -0.36714 -0.35371 -0.35342 -0.33917 -0.33659 -0.33135 -0.32197 -0.31657 -0.30709 -0.30138 -0.28502 -0.27346 -0.25397 -0.23316 -0.04851 -0.02359 -0.00483 0.00173 0.01517 0.01643 0.02372 0.02742 0.03059 0.03214 0.03474 0.04115 0.04616 0.04740 0.05168 0.05595 0.05800 0.05902 0.06868 0.07158 0.07249 0.07565 0.07812 0.08047 0.08349 0.08721 0.09198 0.09848 0.10437 0.10752 0.11320 0.11574 0.12056 0.12256 0.12842 0.12972 0.13334 0.13836 0.14015 0.14381 0.14823 0.15241 0.15375 0.15645 0.15812 0.16227 0.16515 0.17161 0.17344 0.17533 0.17776 0.17900 0.18144 0.18385 0.18783 0.19313 0.19700 0.20018 0.20143 0.20371 0.20682 0.20863 0.21089 0.21467 0.21713 0.21925 0.22462 0.22609 0.22731 0.22879 0.23146 0.23725 0.24017 0.24575 0.24705 0.24915 0.25004 0.25443 0.25614 0.26188 0.26558 0.26770 0.27280 0.27409 0.27937 0.28236 0.28325 0.28672 0.29256 0.29501 0.30095 0.30322 0.30372 0.30588 0.30887 0.31106 0.31690 0.31938 0.32585 0.32729 0.33590 0.34011 0.34310 0.35036 0.35327 0.35657 0.36021 0.36134 0.36676 0.37569 0.38615 0.39238 0.40124 0.41032 0.41525 0.41993 0.42592 0.43322 0.43642 0.44165 0.45202 0.45611 0.46162 0.46942 0.47380 0.48194 0.48869 0.50225 0.51169 0.52203 0.52510 0.53412 0.53814 0.53969 0.54374 0.55067 0.55486 0.56047 0.56837 0.57240 0.58116 0.58574 0.59627 0.60326 0.60838 0.61718 0.61890 0.62503 0.62897 0.63868 0.64344 0.64450 0.65565 0.65962 0.66715 0.67178 0.67742 0.68248 0.68735 0.69055 0.69699 0.69776 0.70531 0.70950 0.71636 0.72033 0.72407 0.72939 0.73350 0.74162 0.74296 0.74581 0.75803 0.75827 0.76576 0.77354 0.78270 0.79120 0.80103 0.81896 0.82471 0.83401 0.84566 0.85599 0.86101 0.87048 0.88860 0.89385 0.89774 0.90984 0.91094 0.91771 0.92586 0.93544 0.94351 0.95138 0.96476 0.97687 0.98284 0.98933 0.99798 1.00449 1.00515 1.01479 1.01791 1.02155 1.02817 1.05355 1.05865 1.07283 1.07614 1.08470 1.08864 1.09834 1.10635 1.11191 1.12223 1.12471 1.14220 1.14682 1.15652 1.15926 1.16282 1.17486 1.18218 1.19377 1.20346 1.20818 1.23193 1.25635 1.25829 1.27164 1.29424 1.30477 1.31033 1.32041 1.34524 1.35822 1.37016 1.37536 1.38978 1.39689 1.40415 1.43166 1.44648 1.45721 1.47018 1.47455 1.48329 1.49755 1.51335 1.52518 1.53057 1.54151 1.54781 1.55045 1.55376 1.55794 1.56317 1.56948 1.58153 1.58621 1.59156 1.59853 1.60476 1.61611 1.62293 1.62664 1.63308 1.64726 1.65314 1.66998 1.67524 1.68390 1.69466 1.70041 1.70927 1.71230 1.71440 1.73079 1.73743 1.73916 1.74839 1.75069 1.76831 1.77365 1.78447 1.79991 1.80769 1.81769 1.84376 1.84698 1.86487 1.87017 1.87722 1.88209 1.88819 1.88920 1.89705 1.90281 1.90677 1.92098 1.93128 1.95963 1.97497 1.98867 2.00787 2.01770 2.02152 2.03185 2.05671 2.05931 2.07759 2.08641 2.09735 2.11681 2.11734 2.13001 2.13961 2.14389 2.17519 2.17996 2.18755 2.19634 2.20742 2.21213 2.22954 2.23635 2.27246 2.27989 2.31111 2.32460 2.33303 2.34737 2.35826 2.38856 2.39642 2.40784 2.42414 2.43155 2.44129 2.46099 2.47443 2.47495 2.48783 2.49936 2.51790 2.52078 2.52379 2.52929 2.54263 2.54484 2.54974 2.55671 2.58455 2.59719 2.60117 2.61546 2.62553 2.63162 2.65016 2.66431 2.67305 2.68265 2.69883 2.70403 2.70906 2.71516 2.72873 2.73453 2.73914 2.74443 2.76913 2.77292 2.77390 2.77847 2.78736 2.81062 2.81596 2.82419 2.82887 2.83624 2.85056 2.85492 2.86598 2.87303 2.87545 2.88436 2.90500 2.90732 2.91440 2.92214 2.94075 2.94925 2.95250 2.97418 2.98572 2.99121 3.00316 3.02414 3.02852 3.04533 3.05341 3.07448 3.11788 3.12227 3.20648 3.20825 3.22525 3.25547 3.30863 3.32025 3.33852 3.34474 3.35943 3.38425 3.42773 3.44844 3.46531 3.48230 3.52883 3.54906 3.57140 3.59853 3.63043 3.63705 3.67248 3.71233 3.75310 3.78630 3.79891 3.81894 3.82014 3.82406 3.85705 3.87685 3.87808 3.89453 3.89736 3.91913 3.94033 3.96879 3.97006 4.03367 4.03833 4.06236 4.10526 4.11712 4.12531 4.21786 4.21941 4.34813 4.46191 4.70716 4.78148 4.83870 4.89092 4.95476 4.97347 5.03380 5.07664 5.09349 5.17290 5.25849 5.32819 5.34490 5.42846 5.70072 5.81397 5.88064 23.62008 23.81474 23.85198 23.87801 23.88603 23.90456 23.91777 23.93139 23.95022 23.96653 23.97987 24.06257 24.09753 24.18624 35.52398 35.64272 35.69841 35.72753 49.91835 50.00086 50.03958 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 -0.479412 -0.164534 -0.425034 -0.182168 -0.258106 -0.282346 -0.621933 -0.005018 -0.185546 0.988781 -0.249410 0.361446 0.396781 0.023873 -0.547026 -0.657479 -0.612990 -0.478112 -0.238124 0.266773 -0.136324 0.151213 0.153888 0.180788 0.181847 0.150270 0.149352 0.430349 0.180320 0.167900 0.147630 0.145217 0.144929 0.170657 0.171960 0.176713 0.176213 0.183141 0.423522 -0.00000 5.50283742e-01 8.50880819e-01 1.50758371e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3987 2.1627 0.3832 2.6039 -102.8214 -122.1938 -127.1561 -10.5056 4.0163 -1.7614 14.5690 -4.8034 -9.7657 -10.5056 4.0163 -1.7614 46.8084 107.8807 -5.8210 4.1222 -20.5653 3.8881 -9.0395 20.3098 1.2433 -5.1727 -5959.7351 -3458.2756 -402.5462 -92.5050 167.8750 -215.6763 -9.7876 12.4069 15.7758 -1753.7818 -1196.0557 -775.1029 -17.1886 -12.9749 31.8967 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4131597 5.605E-9 4.506E-6 13.5632121,-6.596367,-6.9668451,-2.8612788,4.068619,-0.538644 C01 [X(C14H18N4O3)] -0.0231093 1.0167724 -0.1231999 -0.000001208 -0.000000570 -0.000000957 0.000007768 0.000012202 0.000003306 -0.000007559 0.000011857 -0.000003239 0.000001969 0.000002485 0.000000490 0.000014274 -0.000001860 0.000002028 -0.000006456 0.000009126 0.000007297 0.000001282 -0.000010695 0.000005129 0.000000297 -0.000001645 -0.000000478 -0.000004113 0.000003657 -0.000004964 -0.000006516 -0.000005498 -0.000004234 0.000001705 0.000000290 -0.000001297 -0.000002124 -0.000000333 -0.000002370 0.000014660 0.000004603 -0.000000640 -0.000008288 -0.000008941 -0.000002958 0.000005895 0.000001136 -0.000000356 -0.000000856 0.000000639 0.000000186 -0.000001593 0.000001110 0.000000883 -0.000001417 -0.000001776 -0.000001834 -0.000000629 0.000001332 -0.000001334 0.000001177 -0.000001963 0.000002203 -0.000007918 -0.000023891 0.000003943 0.000000649 0.000001868 -0.000000269 -0.000000144 0.000000036 -0.000001620 0.000000271 0.000001038 -0.000000028 -0.000001400 -0.000001993 0.000001931 0.000000845 0.000000409 0.000000641 -0.000001496 -0.000000790 -0.000000048 -0.000000364 0.000001908 0.000004324 0.000000072 -0.000001320 -0.000001564 0.000001544 0.000000827 -0.000000444 0.000001443 0.000000197 0.000000433 -0.000000332 0.000000396 -0.000001458 0.000001194 0.000002406 -0.000000875 0.000000541 -0.000000684 -0.000001724 0.000000072 -0.000000505 -0.000001446 -0.000001290 0.000002996 0.000000340 -0.000001002 0.000002936 0.000003355 -0.000000167 -0.000000261 0.000002407 -0.000000789 -0.000000730 -0.000004755 272.17479999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4213,-2.4788,.4627;2.3824,3.1069,.3096;.2895,3.7798,-.2204;-.7954,-.226,.2078;1.3072,-1.0503,.8714;-1.5458,1.7999,-.2686;.7996,1.5479,.2479;2.9125,-2.6074,-.2392;2.3071,-2.1002,1.0711;-2.1845,-.3408,-.0549;3.944,-3.7139,-.0062;-2.6406,.9499,-.3522;-.4309,1.1147,.0681;.0536,-1.3457,.5176;-3.0688,-1.416,-.0482;-3.9669,1.2221,-.6546;4.5638,-4.2234,-1.3088;-4.406,-1.1489,-.3521;-4.8511,.1441,-.6517;1.0683,2.8729,.0843;2.8213,4.4764,.1714;3.3822,-1.7679,-.7644;2.1084,-2.9796,-.8835;3.0851,-1.6784,1.7097;1.8412,-2.9219,1.6177;4.734,-3.3379,.6547;3.4659,-4.5461,.524;1.5983,-.077,.7751;-2.7394,-2.4159,.1812;-4.2904,2.2305,-.8795;5.2964,-5.0136,-1.1198;3.7965,-4.6307,-1.9753;5.0736,-3.4152,-1.8434;-5.1132,-1.9699,-.3543;-5.8962,.3122,-.8828;2.651,4.8305,-.8464;2.2993,5.1184,.8824;3.8867,4.4595,.3911;-1.52,2.8013,-.4239; Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization benomyl CONF75 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4213,-2.4788,.4627;2.3824,3.1069,.3096;.2895,3.7798,-.2204;-.7954,-.226,.2078;1.3072,-1.0503,.8714;-1.5458,1.7999,-.2686;.7996,1.5479,.2479;2.9125,-2.6074,-.2392;2.3071,-2.1002,1.0711;-2.1845,-.3408,-.0549;3.944,-3.7139,-.0062;-2.6406,.9499,-.3522;-.4309,1.1147,.0681;.0536,-1.3457,.5176;-3.0688,-1.416,-.0482;-3.9669,1.2221,-.6546;4.5638,-4.2234,-1.3088;-4.406,-1.1489,-.3521;-4.8511,.1441,-.6517;1.0683,2.8729,.0843;2.8213,4.4764,.1714;3.3822,-1.7679,-.7644;2.1084,-2.9796,-.8835;3.0851,-1.6784,1.7097;1.8412,-2.9219,1.6177;4.734,-3.3379,.6547;3.4659,-4.5461,.524;1.5983,-.077,.7751;-2.7394,-2.4159,.1812;-4.2904,2.2305,-.8795;5.2964,-5.0136,-1.1198;3.7965,-4.6307,-1.9753;5.0736,-3.4152,-1.8434;-5.1132,-1.9699,-.3543;-5.8962,.3122,-.8828;2.651,4.8305,-.8464;2.2993,5.1184,.8824;3.8867,4.4595,.3911;-1.52,2.8013,-.4239; Optimization benomyl CONF75 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/CONF75/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 1.2298 1.3537 1.4448 1.2336 1.4184 1.3964 1.4389 1.4636 1.3356 1.0205 1.3886 1.3512 1.0137 1.3169 1.3618 1.5299 1.5305 1.096 1.0956 1.0914 1.0914 1.4009 1.3921 1.5299 1.0966 1.0965 1.3873 1.3971 1.0775 1.3942 1.0827 1.094 1.0949 1.0949 1.4 1.0835 1.0834 1.091 1.0909 1.0879 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 38 116.2821 108.347 123.6973 127.9253 121.2454 120.1437 116.9844 110.8019 127.9909 121.207 119.2068 112.0887 109.0292 109.0195 109.7499 109.7863 107.031 113.0376 106.8328 108.4674 110.3153 110.3834 107.5962 106.4786 133.1321 120.3846 112.5954 109.229 109.1779 109.6039 109.6108 106.4334 107.127 130.3033 122.5688 107.2452 123.0975 129.6573 118.6502 125.3131 116.0233 117.3442 121.5737 121.082 117.0115 120.9095 122.079 111.3922 110.9896 111.011 107.8066 107.7986 107.6793 121.8304 118.7089 119.4606 120.8598 119.4315 119.7086 121.799 109.8557 128.3452 110.4554 110.4906 105.2693 110.021 110.261 110.2551 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 -0.0851 179.9346 -61.1428 60.8271 179.8478 -0.0203 -179.2076 -178.1529 2.6598 -0.0881 -179.9885 177.9422 -1.9581 5.2866 -173.4497 -172.4662 8.7975 80.3619 -158.1166 -42.3933 -84.6625 36.859 152.5822 7.9897 -173.3694 173.467 -7.892 -0.1804 179.468 179.9528 -0.3989 0.1668 -179.9417 -179.9559 -0.0643 179.6765 -0.1999 -179.8094 0.2119 -179.4092 61.0541 -57.7263 58.8733 -60.6634 -179.4438 -57.6524 -177.1891 64.0306 -179.62 -57.6116 58.3989 -58.3163 63.6921 179.7027 59.0633 -178.9283 -62.9177 0.1181 -179.5637 179.4306 -0.2512 179.3498 -0.6879 0.2532 -179.7844 -179.9346 -59.7979 59.9243 58.2692 178.406 -61.8719 -58.1988 61.9379 -178.3399 -179.5546 0.3404 0.0467 179.9417 -0.068 179.9318 179.9695 -0.0307 0.1423 -179.9775 -179.7515 0.1288 -0.1338 179.9863 179.8664 -0.0135 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. 0.00090 0.00219 0.00253 0.00278 0.00337 0.00397 0.00407 0.00472 0.00707 0.01152 0.01200 0.01407 0.01574 0.01660 0.01697 0.01862 0.01976 0.02336 0.02386 0.02773 0.02982 0.03021 0.03202 0.03374 0.03640 0.03782 0.03810 0.03893 0.04314 0.04482 0.04539 0.04742 0.05611 0.06902 0.07173 0.08188 0.08314 0.08429 0.09285 0.09885 0.10589 0.10754 0.11515 0.11820 0.11981 0.12130 0.12145 0.12355 0.12525 0.13610 0.14110 0.15720 0.16343 0.16437 0.17498 0.18488 0.18712 0.19161 0.19296 0.19813 0.20309 0.20717 0.21656 0.22267 0.23174 0.23627 0.24234 0.24773 0.27161 0.27557 0.28071 0.28700 0.30366 0.30558 0.32052 0.32374 0.32493 0.32807 0.32937 0.33050 0.33245 0.33463 0.33548 0.33605 0.33825 0.34058 0.34550 0.35504 0.35620 0.35776 0.35820 0.36138 0.36848 0.37380 0.38868 0.39574 0.40494 0.41250 0.41682 0.45046 0.45606 0.46442 0.47919 0.48926 0.49964 0.51224 0.53257 0.71607 0.74283 0.76311 0.80975 Angle between quadratic step and forces= 77.58 degrees. 1 2 0.00059831 0.00000016 0.00000010 0.00000001 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 2.32404 2.55819 2.73026 2.33112 2.68029 2.63883 2.71907 2.76582 2.52397 1.92841 2.62399 2.55343 1.91568 2.48859 2.57352 2.89101 2.89224 2.07117 2.07041 2.06239 2.06243 2.64725 2.63074 2.89107 2.07224 2.07204 2.62161 2.64009 2.03619 2.63469 2.04595 2.06731 2.06909 2.06909 2.64559 2.04761 2.04741 2.06167 2.06156 2.05590 2.02951 1.89101 2.15892 2.23272 2.11613 2.09690 2.04176 1.93386 2.23386 2.11546 2.08055 1.95632 1.90292 1.90275 1.91550 1.91613 1.86804 1.97288 1.86458 1.89311 1.92537 1.92655 1.87791 1.85840 2.32359 2.10111 1.96516 1.90641 1.90551 1.91295 1.91307 1.85761 1.86972 2.27422 2.13923 1.87178 2.14846 2.26295 2.07084 2.18713 2.02499 2.04804 2.12186 2.11328 2.04224 2.11027 2.13068 1.94416 1.93713 1.93751 1.88158 1.88144 1.87936 2.12634 2.07186 2.08498 2.10940 2.08447 2.08931 2.12579 1.91734 2.24005 1.92781 1.92842 1.83730 1.92023 1.92442 1.92431 -0.00149 3.14045 -1.06714 1.06163 3.13894 -0.00036 -3.12776 -3.10936 0.04642 -0.00154 -3.14139 3.10568 -0.03418 0.09227 -3.02727 -3.01010 0.15355 1.40258 -2.75965 -0.73990 -1.47764 0.64331 2.66306 0.13945 -3.02587 3.02757 -0.13774 -0.00315 3.13231 3.14077 -0.00696 0.00291 -3.14057 -3.14082 -0.00112 3.13595 -0.00349 -3.13827 0.00370 -3.13128 1.06559 -1.00751 1.02753 -1.05878 -3.13188 -1.00622 -3.09253 1.11754 -3.13496 -1.00551 1.01925 -1.01781 1.11164 3.13640 1.03085 -3.12289 -1.09812 0.00206 -3.13398 3.13165 -0.00439 3.13024 -0.01201 0.00442 -3.13783 -3.14045 -1.04367 1.04588 1.01699 3.11377 -1.07987 -1.01576 1.08102 -3.11262 -3.13382 0.00594 0.00081 3.14058 -0.00119 3.14040 3.14106 -0.00054 0.00248 -3.14120 -3.13725 0.00225 -0.00233 3.14135 3.13926 -0.00024 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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 -0.00001 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 0.00000 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00008 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00006 0.00004 -0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -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 -0.00002 0.00002 0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00012 -0.00015 0.00022 0.00021 0.00022 -0.00002 -0.00003 0.00016 0.00016 0.00007 0.00002 -0.00012 -0.00017 -0.00038 -0.00043 -0.00016 -0.00021 -0.00041 -0.00042 -0.00043 -0.00079 -0.00080 -0.00081 -0.00010 -0.00005 0.00028 0.00033 0.00008 0.00005 -0.00047 -0.00050 -0.00010 -0.00004 0.00041 0.00047 -0.00030 -0.00036 -0.00004 -0.00007 0.00007 0.00008 0.00010 0.00007 0.00008 0.00010 0.00006 0.00008 0.00009 -0.00009 -0.00008 -0.00008 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00003 -0.00001 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00008 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00006 0.00004 -0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -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 -0.00002 0.00002 0.00002 0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00012 -0.00015 0.00022 0.00021 0.00022 -0.00002 -0.00003 0.00016 0.00016 0.00007 0.00002 -0.00012 -0.00017 -0.00038 -0.00043 -0.00016 -0.00021 -0.00041 -0.00042 -0.00043 -0.00079 -0.00080 -0.00081 -0.00010 -0.00005 0.00028 0.00033 0.00008 0.00005 -0.00047 -0.00050 -0.00010 -0.00004 0.00041 0.00047 -0.00030 -0.00036 -0.00004 -0.00007 0.00007 0.00008 0.00010 0.00007 0.00008 0.00010 0.00006 0.00008 0.00009 -0.00009 -0.00008 -0.00008 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00003 -0.00001 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 2.32404 2.55820 2.73018 2.33114 2.68031 2.63884 2.71908 2.76580 2.52398 1.92841 2.62400 2.55346 1.91568 2.48858 2.57353 2.89101 2.89224 2.07117 2.07041 2.06240 2.06244 2.64725 2.63073 2.89106 2.07224 2.07205 2.62161 2.64010 2.03619 2.63470 2.04595 2.06732 2.06910 2.06909 2.64559 2.04761 2.04741 2.06168 2.06158 2.05591 2.02950 1.89102 2.15891 2.23272 2.11612 2.09697 2.04180 1.93386 2.23384 2.11549 2.08053 1.95631 1.90292 1.90276 1.91550 1.91613 1.86805 1.97290 1.86456 1.89313 1.92536 1.92655 1.87791 1.85840 2.32359 2.10111 1.96515 1.90641 1.90550 1.91296 1.91307 1.85762 1.86973 2.27421 2.13923 1.87178 2.14844 2.26296 2.07085 2.18711 2.02499 2.04804 2.12187 2.11327 2.04223 2.11025 2.13069 1.94416 1.93713 1.93751 1.88159 1.88144 1.87936 2.12634 2.07186 2.08499 2.10940 2.08448 2.08930 2.12580 1.91732 2.24007 1.92784 1.92845 1.83731 1.92019 1.92440 1.92430 -0.00160 3.14030 -1.06692 1.06185 3.13915 -0.00038 -3.12779 -3.10919 0.04658 -0.00146 -3.14137 3.10555 -0.03435 0.09188 -3.02770 -3.01026 0.15334 1.40217 -2.76007 -0.74033 -1.47843 0.64251 2.66225 0.13935 -3.02591 3.02785 -0.13741 -0.00306 3.13236 3.14030 -0.00746 0.00281 -3.14062 -3.14041 -0.00066 3.13564 -0.00385 -3.13830 0.00362 -3.13122 1.06568 -1.00742 1.02760 -1.05869 -3.13179 -1.00617 -3.09246 1.11763 -3.13505 -1.00560 1.01917 -1.01791 1.11155 3.13632 1.03075 -3.12298 -1.09821 0.00203 -3.13398 3.13162 -0.00439 3.13026 -0.01200 0.00443 -3.13782 -3.14051 -1.04372 1.04582 1.01693 3.11371 -1.07993 -1.01584 1.08095 -3.11269 -3.13379 0.00598 0.00081 3.14058 -0.00119 3.14040 3.14106 -0.00053 0.00249 -3.14119 -3.13726 0.00224 -0.00234 3.14135 3.13925 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.002229 0.000598 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.816788e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1659.8074305635 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 -0.0351848726 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.251714 0.000000 6.335688 2.261469 0.000000 2.297760 4.606246 4.172137 0.000000 2.279334 4.330528 5.055362 2.353842 0.000000 4.484009 4.180139 2.700053 2.212355 4.190760 0.000000 4.213163 2.222519 2.336837 2.385910 2.719680 2.414803 0.000000 3.409365 5.765005 6.904841 4.429409 2.497018 6.269131 4.687005 0.000000 2.820948 5.263011 6.349240 3.726051 1.463610 5.643635 4.032216 1.529856 0.000000 2.819158 5.733774 4.809024 1.418350 3.681461 2.244144 3.544532 5.581317 4.953579 0.000000 4.560833 7.004383 8.340051 5.888367 3.849392 7.785146 6.134975 1.530506 2.538479 6.995583 0.000000 4.164782 5.506506 4.075617 2.258614 4.591636 1.388558 3.543016 6.595828 5.984085 1.400862 8.076377 0.000000 3.615084 3.455746 2.775734 1.396410 2.890214 1.351219 1.316906 5.012715 4.340341 2.282225 6.516195 2.255336 0.000000 1.229829 5.029103 5.183644 1.438870 1.335628 3.615355 3.000316 3.215306 2.440087 2.519242 4.584534 3.644883 2.547590 0.000000 2.898211 7.092246 6.188938 2.578688 4.486469 3.565096 4.882274 6.101821 5.533642 1.392127 7.379768 2.423476 3.657326 3.174004 0.000000 5.245586 6.693025 4.984674 3.591567 5.942093 2.518875 4.862163 7.884464 7.306118 2.445268 9.347023 1.387298 3.610690 4.912443 2.851983 0.000000 5.570781 7.817334 9.138121 6.855683 5.042577 8.642300 7.063991 2.546038 3.906979 7.885822 1.529888 8.920872 7.438993 5.653241 8.229662 10.141734 0.000000 4.279023 8.039464 6.808592 3.768502 5.843558 4.108961 5.893342 7.463298 6.927936 2.382556 8.741883 2.742611 4.593680 4.547870 1.397078 2.430269 9.530205 0.000000 5.267324 7.875694 6.311060 4.162281 6.455319 3.716665 5.891586 8.247153 7.697108 2.775294 9.625728 2.371782 4.582384 5.257668 2.444358 1.394220 10.399411 1.399986 0.000000 5.567988 1.353738 1.233578 3.618290 4.008464 2.847651 1.361846 5.791377 5.219243 4.574667 7.187791 4.200492 2.310653 4.360463 5.960456 5.350156 8.032278 6.806859 6.559497 0.000000 7.679484 1.444793 2.655019 5.932572 5.772947 5.140919 3.559430 7.096334 6.657797 6.950899 8.268858 6.522510 4.678576 6.455774 8.334378 7.573188 8.995261 9.173507 8.849449 2.377418 0.000000 4.059304 5.090813 6.374751 4.557968 2.737940 6.104108 4.323042 1.096016 2.152932 5.790334 2.162725 6.620483 4.852051 3.591848 6.500164 7.934853 2.778869 7.823634 8.453177 5.254694 6.338932 0.000000 2.909094 6.208392 7.031182 4.147954 2.728374 6.047742 4.846773 1.095613 2.152508 5.106753 2.162888 6.186831 4.910940 2.975775 5.472318 7.390306 2.785101 6.787587 7.631948 6.022528 7.563993 1.762109 0.000000 3.806667 5.035118 6.428989 4.407203 2.063580 6.120245 4.215329 2.165850 1.091372 5.715923 2.797407 6.628995 4.781073 3.274433 6.405426 7.983355 4.216066 7.787699 8.478310 5.236762 6.349607 2.493443 3.061376 0.000000 2.578586 6.192774 7.120303 4.025791 2.084529 6.109435 4.789602 2.166721 1.091389 5.066128 2.772406 6.241644 4.884458 2.624908 5.399114 7.487990 4.203725 6.786047 7.703078 6.043899 7.601861 3.062830 2.516131 1.761359 0.000000 5.229957 6.869053 8.436863 6.360656 4.125927 8.166114 6.286142 2.156487 2.755898 7.573099 1.096582 8.589793 6.844438 5.088619 8.066694 9.910309 2.160741 9.452252 10.281347 7.234446 8.059512 2.511206 3.064057 2.566271 3.077172 0.000000 4.403219 7.732298 8.942283 6.076359 4.123334 8.125125 6.657500 2.155755 2.761266 7.067323 1.096478 8.262216 6.887547 4.678347 7.268261 9.482023 2.160753 8.618319 9.620495 7.809252 9.052446 3.063589 2.505584 3.126493 2.544422 1.756435 0.000000 3.153616 3.311831 4.192648 2.464565 1.020470 3.807553 1.885725 3.026379 2.164155 3.881791 4.397713 4.504897 2.457195 2.015477 4.924705 5.890986 5.507232 6.202569 6.609101 3.075687 4.753262 2.900229 3.381801 2.376664 2.977048 4.525545 4.850197 0.000000 2.335957 7.533332 6.908090 2.928372 4.326230 4.404571 5.314216 5.670770 5.134090 2.160984 6.810810 3.409294 4.219849 3.009894 1.077508 3.929454 7.669660 2.160366 3.421545 6.517620 8.855864 6.228003 4.995256 6.066746 4.827113 7.544942 6.569714 4.963817 0.000000 6.240928 6.834423 4.879550 4.408198 6.720309 2.844593 5.257925 8.700495 8.129445 3.424424 10.193354 2.154035 4.127811 5.797564 3.934528 1.082672 10.965176 3.422348 2.172409 5.482438 7.531631 8.652755 8.251728 8.739697 8.389290 10.714567 10.394906 6.537573 5.012024 0.000000 6.451513 8.745056 10.158786 7.860873 5.965435 9.693476 8.071186 3.499709 4.714176 8.884390 2.181347 9.957340 8.471666 6.604667 9.168835 11.176277 1.093976 10.471922 11.392674 9.029053 9.892098 3.784818 3.788933 4.900970 4.879327 2.504663 2.504278 6.452625 8.544841 12.018408 0.000000 5.325827 8.190857 9.279780 6.726986 5.207626 8.532579 7.217901 2.808762 4.231048 7.606751 2.177023 8.672572 7.419958 5.569104 7.821762 9.811706 1.094916 9.057461 9.966512 8.245556 9.407392 3.135841 2.601439 4.775074 4.433145 3.076928 2.522493 5.756099 7.230003 10.661850 1.768677 0.000000 6.032374 7.376704 8.791480 6.987420 5.210470 8.572866 6.875521 2.810068 4.228117 8.082741 2.177291 8.988182 7.380657 5.920979 8.574300 10.229828 1.094915 9.860172 10.610814 7.700639 8.450492 2.595935 3.146987 4.426662 4.761461 2.522331 3.077075 5.484341 8.132686 10.976753 1.768585 1.768001 0.000000 4.789609 9.077399 7.890830 4.690451 6.600723 5.190874 6.906445 8.051850 7.557114 3.364671 9.230122 3.826103 5.622887 5.276913 2.140151 3.404841 9.981679 1.083549 2.150858 7.864831 10.236611 8.507708 7.311053 8.459185 7.290975 9.992873 9.000547 7.064252 2.474004 4.312347 10.872441 9.438737 10.396045 0.000000 6.290799 8.818641 7.122188 5.243778 7.538054 4.638617 6.902152 9.302266 8.771076 3.858578 10.668019 3.359634 5.605137 6.333225 3.417218 2.145277 11.408966 2.153422 1.083441 7.483080 9.718425 9.509451 8.655043 9.557593 8.750916 11.344098 10.641028 7.685589 4.305809 2.501735 12.397336 10.934949 11.625534 2.469845 0.000000 8.036083 2.092706 2.659494 6.209511 6.272160 5.208797 3.924376 7.467260 7.199303 7.123964 8.682455 6.580611 4.913445 6.837559 8.507157 7.540195 9.265317 9.262821 8.847722 2.683947 1.090990 6.639308 7.829050 7.006241 8.174832 8.562419 9.511239 5.274513 9.089737 7.412470 10.196998 9.596918 8.651898 10.332996 9.668085 0.000000 8.080460 2.093095 2.654669 6.212453 6.247881 5.207816 3.924258 7.830804 7.221035 7.126346 9.027945 6.580460 4.913883 6.852702 8.507587 7.537121 9.858910 9.260867 8.844457 2.682222 1.090932 7.162756 8.290483 6.891821 8.086805 8.802710 9.741242 5.243471 9.090934 7.407288 10.753955 10.268974 9.378121 10.330405 9.663393 1.787554 0.000000 8.167209 2.024584 3.711608 6.626450 6.102593 6.084445 4.245927 7.161500 6.781369 7.752469 8.183244 7.448173 5.471176 6.957605 9.115504 8.558824 8.873583 10.038711 9.800981 3.248837 1.087937 6.353713 7.754160 6.328838 7.757178 7.847683 9.016411 5.095408 9.550933 8.570190 9.695797 9.393550 8.271190 11.085607 10.701792 1.787715 1.787603 0.000000 5.465598 3.982523 2.067092 3.176343 4.950308 1.013734 2.720872 6.995433 6.395863 3.232754 8.513396 2.165327 2.067099 4.534348 4.508389 2.921414 9.335019 4.892752 4.267210 2.638646 4.691198 6.710096 6.840765 6.769576 6.944152 8.829849 8.929907 4.409785 5.391934 2.865085 10.393277 9.268573 9.172581 5.973328 5.055475 4.657610 4.654221 5.713670 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8379,-2.359,-.5677;-.3311,3.857,-.1338;1.8186,3.3236,.3226;.6568,-.6401,-.2659;-1.5828,-.2246,-.8595;2.3603,.6799,.2342;.2136,1.7029,-.1857;-3.7373,-.776,.276;-2.9867,-.5946,-1.0447;1.7901,-1.4695,-.0677;-5.1982,-1.1765,.0574;2.8566,-.6169,.2456;1.0444,.6874,-.0725;-.6569,-1.1425,-.5696;1.9875,-2.8455,-.1437;4.138,-1.0852,.497;-5.9624,-1.352,1.3711;3.2757,-3.3239,.1086;4.334,-2.4637,.4248;.6756,2.9663,.0269;.0079,5.2478,.0622;-3.6908,.1596,.8449;-3.2286,-1.5405,.8737;-3.4471,.1985,-1.6363;-3.0275,-1.5122,-1.6343;-5.6932,-.4152,-.5573;-5.2338,-2.11,-.5166;-1.3242,.753,-.723;1.1818,-3.5185,-.3866;4.943,-.4017,.7359;-7.0028,-1.6389,1.1922;-5.5029,-2.1284,1.9914;-5.9664,-.4228,1.9502;3.4539,-4.3914,.0565;5.3195,-2.872,.6144;.3605,5.4143,1.0811;.7709,5.5593,-.6526;-.9163,5.7951,-.1108;2.8616,1.5415,.4187; 0.3057685 0.2138958 0.1315298 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= 1.42D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.68D-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= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413159716512 -989.413159717 1 9.853051802084e+02 -5.627426675349e+03 1.992924049510e+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. 12106 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= 740000000 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= 2.86D+02 1.02D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 3.98D+01 1.05D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 2.84D-01 5.24D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.28D-03 3.05D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 2.78D-06 1.34D-04. 101 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.44D-09 3.48D-06. 41 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 6.89D-12 3.00D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 9.57D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 730 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.158 -40.537 384.773 27.985 4.518 194.896 343.681 -33.988 385.289 32.068 5.007 200.524 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28465.300S 2022-03-16T20:26:39.000 -19.17169 -19.11728 -19.11059 -14.39985 -14.38087 -14.34211 -14.31637 -10.33219 -10.32692 -10.31986 -10.23448 -10.23236 -10.21683 -10.20128 -10.18768 -10.18688 -10.18183 -10.18002 -10.15952 -10.15885 -10.15009 -1.11791 -1.08752 -1.05323 -1.02449 -0.95142 -0.93489 -0.92448 -0.86273 -0.79416 -0.76786 -0.76302 -0.73721 -0.72516 -0.69535 -0.65608 -0.64426 -0.62938 -0.59669 -0.59213 -0.57883 -0.55753 -0.54807 -0.54369 -0.52588 -0.50865 -0.49277 -0.48658 -0.47926 -0.47014 -0.46452 -0.45505 -0.45219 -0.44836 -0.44155 -0.43404 -0.42140 -0.41341 -0.40910 -0.38384 -0.38124 -0.37309 -0.37123 -0.36714 -0.35371 -0.35342 -0.33917 -0.33659 -0.33135 -0.32197 -0.31657 -0.30709 -0.30138 -0.28502 -0.27346 -0.25397 -0.23316 -0.04851 -0.02359 -0.00483 0.00173 0.01517 0.01643 0.02372 0.02742 0.03059 0.03214 0.03474 0.04115 0.04616 0.04740 0.05168 0.05595 0.05800 0.05902 0.06868 0.07158 0.07249 0.07565 0.07812 0.08047 0.08349 0.08721 0.09198 0.09848 0.10437 0.10752 0.11320 0.11574 0.12056 0.12256 0.12842 0.12972 0.13334 0.13836 0.14015 0.14381 0.14823 0.15241 0.15375 0.15645 0.15812 0.16227 0.16515 0.17161 0.17344 0.17533 0.17776 0.17900 0.18144 0.18385 0.18783 0.19313 0.19700 0.20018 0.20143 0.20371 0.20682 0.20863 0.21089 0.21467 0.21713 0.21925 0.22462 0.22609 0.22731 0.22879 0.23146 0.23725 0.24017 0.24575 0.24705 0.24915 0.25004 0.25443 0.25614 0.26188 0.26558 0.26770 0.27280 0.27409 0.27937 0.28236 0.28325 0.28672 0.29256 0.29501 0.30095 0.30322 0.30372 0.30588 0.30887 0.31106 0.31690 0.31938 0.32585 0.32729 0.33590 0.34011 0.34310 0.35036 0.35327 0.35657 0.36021 0.36134 0.36676 0.37569 0.38615 0.39238 0.40124 0.41032 0.41525 0.41993 0.42592 0.43322 0.43642 0.44165 0.45202 0.45611 0.46162 0.46942 0.47380 0.48194 0.48869 0.50225 0.51169 0.52203 0.52510 0.53412 0.53814 0.53969 0.54374 0.55067 0.55486 0.56047 0.56837 0.57240 0.58116 0.58574 0.59627 0.60326 0.60838 0.61718 0.61890 0.62503 0.62897 0.63868 0.64344 0.64450 0.65565 0.65962 0.66715 0.67178 0.67742 0.68248 0.68735 0.69055 0.69699 0.69776 0.70531 0.70950 0.71636 0.72033 0.72407 0.72939 0.73350 0.74162 0.74296 0.74581 0.75803 0.75827 0.76576 0.77354 0.78270 0.79120 0.80103 0.81896 0.82471 0.83401 0.84566 0.85599 0.86101 0.87048 0.88860 0.89385 0.89774 0.90984 0.91094 0.91771 0.92586 0.93544 0.94351 0.95138 0.96476 0.97687 0.98284 0.98933 0.99798 1.00449 1.00515 1.01479 1.01791 1.02155 1.02817 1.05355 1.05865 1.07283 1.07614 1.08470 1.08864 1.09834 1.10635 1.11191 1.12223 1.12471 1.14220 1.14682 1.15652 1.15926 1.16282 1.17486 1.18218 1.19377 1.20346 1.20818 1.23193 1.25635 1.25829 1.27164 1.29424 1.30477 1.31033 1.32041 1.34524 1.35822 1.37016 1.37536 1.38978 1.39689 1.40415 1.43166 1.44648 1.45721 1.47018 1.47455 1.48329 1.49755 1.51335 1.52518 1.53057 1.54151 1.54781 1.55045 1.55376 1.55794 1.56317 1.56948 1.58153 1.58621 1.59156 1.59853 1.60476 1.61611 1.62293 1.62664 1.63308 1.64726 1.65314 1.66998 1.67524 1.68390 1.69466 1.70041 1.70927 1.71230 1.71440 1.73079 1.73743 1.73916 1.74839 1.75069 1.76831 1.77365 1.78447 1.79991 1.80769 1.81769 1.84376 1.84698 1.86487 1.87017 1.87722 1.88209 1.88819 1.88920 1.89705 1.90281 1.90677 1.92098 1.93128 1.95963 1.97497 1.98867 2.00787 2.01770 2.02152 2.03185 2.05671 2.05931 2.07759 2.08641 2.09735 2.11681 2.11734 2.13001 2.13961 2.14389 2.17519 2.17996 2.18755 2.19634 2.20742 2.21213 2.22954 2.23635 2.27246 2.27989 2.31111 2.32460 2.33303 2.34737 2.35826 2.38856 2.39642 2.40784 2.42414 2.43155 2.44129 2.46099 2.47443 2.47495 2.48783 2.49936 2.51790 2.52078 2.52379 2.52929 2.54263 2.54484 2.54974 2.55671 2.58455 2.59719 2.60117 2.61546 2.62553 2.63162 2.65016 2.66431 2.67305 2.68265 2.69883 2.70403 2.70906 2.71516 2.72873 2.73453 2.73914 2.74443 2.76913 2.77292 2.77390 2.77847 2.78736 2.81062 2.81596 2.82419 2.82887 2.83624 2.85056 2.85492 2.86598 2.87303 2.87545 2.88436 2.90500 2.90732 2.91440 2.92214 2.94075 2.94925 2.95250 2.97418 2.98572 2.99121 3.00316 3.02414 3.02852 3.04533 3.05341 3.07448 3.11788 3.12227 3.20648 3.20825 3.22525 3.25547 3.30863 3.32025 3.33852 3.34474 3.35943 3.38425 3.42773 3.44844 3.46531 3.48230 3.52883 3.54906 3.57140 3.59853 3.63043 3.63705 3.67248 3.71233 3.75310 3.78630 3.79891 3.81894 3.82014 3.82406 3.85705 3.87685 3.87808 3.89453 3.89736 3.91913 3.94033 3.96879 3.97006 4.03367 4.03833 4.06236 4.10526 4.11712 4.12531 4.21786 4.21941 4.34813 4.46191 4.70716 4.78148 4.83870 4.89092 4.95476 4.97347 5.03380 5.07664 5.09349 5.17290 5.25849 5.32819 5.34490 5.42846 5.70072 5.81397 5.88064 23.62008 23.81474 23.85198 23.87801 23.88603 23.90456 23.91777 23.93139 23.95022 23.96653 23.97987 24.06257 24.09753 24.18624 35.52398 35.64272 35.69841 35.72753 49.91835 50.00086 50.03958 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 -0.479412 -0.164535 -0.425034 -0.182169 -0.258106 -0.282346 -0.621933 -0.005018 -0.185546 0.988782 -0.249410 0.361446 0.396781 0.023873 -0.547026 -0.657479 -0.612990 -0.478112 -0.238124 0.266773 -0.136324 0.151213 0.153888 0.180788 0.181847 0.150270 0.149352 0.430349 0.180320 0.167900 0.147630 0.145217 0.144929 0.170657 0.171960 0.176713 0.176213 0.183141 0.423522 -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 -0.479412 -0.164535 -0.425034 -0.182169 0.172243 0.141176 -0.621933 0.300083 0.177090 0.988782 0.050212 0.361446 0.396781 0.023873 -0.366706 -0.489579 -0.175214 -0.307455 -0.066165 0.266773 0.399743 -0.00000 5.50283934e-01 8.50880570e-01 1.50758011e-01 3.41158311e+02 -4.05372106e+01 3.84772804e+02 2.79853287e+01 4.51769765e+00 1.94895535e+02 -7.2361 -6.3975 -0.0007 -0.0006 -0.0002 5.5126 14.8141 26.1156 45.7938 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 14.5011 26.0331 45.7817 54.0034 61.4323 74.4427 80.6586 95.4844 121.7501 128.2523 169.5110 176.1733 205.9681 209.6883 244.6064 254.5919 270.8937 289.9827 304.5661 327.8867 345.9837 395.8657 413.9508 429.2629 433.8083 493.7152 552.0167 571.4889 589.2098 635.6817 649.9175 664.2042 725.2211 730.4876 743.5806 749.6982 756.3513 757.4211 768.4817 790.7800 792.5731 844.7219 867.0709 893.0463 912.2203 937.5826 953.9204 954.1619 976.4738 993.4024 1010.3027 1034.6528 1049.3014 1062.1868 1095.9734 1118.3516 1130.3051 1148.7333 1170.2544 1174.9460 1184.9180 1201.5080 1205.9469 1221.1944 1262.4609 1269.1227 1282.5222 1298.1339 1308.5298 1326.5350 1344.7356 1351.1326 1379.7139 1385.7407 1403.4052 1408.6852 1410.4163 1467.5078 1469.2655 1472.2743 1476.5286 1479.2642 1480.9671 1488.9495 1492.0436 1498.3718 1506.4627 1561.7656 1592.6332 1629.4576 1637.3219 1658.8325 1689.8333 3006.6173 3014.1682 3017.7916 3029.9862 3051.0867 3055.9376 3065.8846 3075.7228 3079.7592 3112.7402 3129.3521 3160.3065 3180.3892 3193.4398 3206.2935 3257.8888 3384.1207 3558.4913 3.9159 4.9426 5.3994 5.2611 5.2973 1.9010 4.1053 3.7897 2.5751 3.7444 3.2142 1.3215 3.4002 4.0067 5.4133 1.1456 5.8593 5.5212 4.4381 4.2873 6.5410 6.5399 7.1498 3.0240 3.2270 4.7003 6.2979 2.2502 1.3801 6.3974 4.1875 1.4231 5.1354 5.9987 1.9141 2.0709 1.6076 2.3355 4.2400 2.0036 9.3630 2.0454 1.3812 4.0183 1.8765 2.8015 2.9607 1.7421 1.6947 1.2834 4.1843 2.1555 4.3950 2.4553 4.5598 2.6918 2.2772 2.3398 1.2733 1.1214 1.9804 1.7837 1.4764 2.7620 1.3559 2.9488 3.6153 1.2965 2.9355 1.1049 1.1211 2.9172 1.3910 4.2816 1.2600 3.1188 1.8062 1.0668 1.1547 1.0777 1.0740 1.0543 1.0392 1.1127 2.5732 1.1082 2.8752 1.9978 5.2361 7.6055 7.9885 6.9752 9.6434 1.0576 1.0390 1.0569 1.1010 1.0299 1.1046 1.0593 1.1033 1.1016 1.1075 1.1086 1.1064 1.0881 1.0927 1.0964 1.0934 1.0826 1.0822 0.0005 0.0020 0.0067 0.0090 0.0118 0.0062 0.0157 0.0204 0.0225 0.0363 0.0544 0.0242 0.0850 0.1038 0.1908 0.0438 0.2533 0.2735 0.2426 0.2716 0.4613 0.6038 0.7218 0.3283 0.3578 0.6750 1.1307 0.4330 0.2823 1.5231 1.0421 0.3699 1.5914 1.8860 0.6235 0.6858 0.5418 0.7894 1.4753 0.7382 3.4653 0.8599 0.6118 1.8881 0.9200 1.4510 1.5873 0.9345 0.9521 0.7462 2.5164 1.3595 2.8511 1.6321 3.2270 1.9836 1.7141 1.8192 1.0274 0.9121 1.6383 1.5171 1.2650 2.4269 1.2733 2.7983 3.5037 1.2873 2.9614 1.1456 1.1945 3.1377 1.5602 4.8441 1.4621 3.6464 2.1169 1.3536 1.4686 1.3763 1.3795 1.3593 1.3429 1.4534 3.3751 1.4659 3.8444 2.8709 7.8251 11.8977 12.6178 11.3087 16.2245 5.6327 5.5615 5.6711 5.9554 5.6487 6.0778 5.8665 6.1493 6.1564 6.3222 6.3966 6.5106 6.4845 6.5653 6.6411 6.8375 7.3052 8.0737 0.9582 2.5369 7.1080 6.6783 0.7160 1.6156 0.3441 0.6520 0.7239 9.3459 13.2612 0.1125 1.1888 5.0047 7.0985 0.6765 1.4139 1.3998 15.5282 47.6152 0.3002 19.2890 1.9890 5.4933 5.8212 49.2341 0.6695 68.1694 108.4626 34.8640 35.9553 146.4750 3.4350 38.0568 11.5555 25.3536 138.6442 32.6934 8.1148 11.8384 67.1439 28.5390 0.0607 0.0988 2.1022 12.9715 26.7007 15.6182 8.6221 0.0319 13.3265 35.8757 79.3719 5.4479 150.1960 569.1457 18.0705 775.3878 1.1375 8.1036 81.9063 121.9281 130.0372 368.5326 3.5847 578.9315 405.2440 2.5685 413.0548 9.6964 22.5330 102.9082 8.2730 431.9760 4.6828 90.5496 17.2714 10.2164 114.6139 45.7959 23.1626 20.5995 12.4456 41.5026 154.5232 18.7028 24.2592 1075.7553 1561.2012 444.0186 420.7606 105.8383 1058.8749 46.6102 27.6863 85.1463 8.5074 44.0960 41.6464 65.8707 126.5544 79.3381 51.9751 29.7491 19.1172 3.1753 13.3125 4.6220 2.1163 626.2239 357.7564 0.03 -0.06 0.08 -0.08 -0.06 0.02 -0.08 -0.02 0.06 0.02 -0.04 -0.02 0.03 -0.08 -0.11 -0.02 -0.01 0.02 -0.03 -0.05 -0.00 0.03 0.10 -0.04 0.03 -0.09 -0.06 0.03 -0.01 -0.02 0.02 0.12 0.02 0.01 0.00 0.01 -0.01 -0.03 0.00 0.03 -0.06 -0.01 0.06 -0.01 -0.05 0.02 0.03 0.01 0.01 0.31 0.04 0.07 0.01 -0.05 0.05 0.03 -0.02 -0.06 -0.04 0.03 -0.12 -0.06 0.05 0.06 0.17 -0.15 0.01 0.16 0.05 0.04 -0.15 -0.16 0.02 -0.16 0.05 0.04 0.06 -0.08 -0.02 0.05 0.14 0.02 -0.08 -0.13 0.08 -0.02 -0.07 0.00 0.04 0.03 0.00 0.32 0.08 -0.01 0.37 0.14 0.05 0.38 -0.08 0.10 0.02 -0.07 0.06 0.05 -0.02 -0.14 -0.07 0.07 -0.11 -0.03 0.08 -0.13 -0.07 0.04 -0.04 0.00 0.04 0.00 -0.02 0.18 -0.01 -0.01 0.09 0.04 0.01 -0.12 0.00 -0.01 0.12 -0.00 -0.03 0.13 0.04 0.01 -0.06 -0.00 -0.01 0.10 -0.09 -0.01 -0.01 0.01 -0.03 0.04 0.02 -0.00 0.04 -0.08 0.01 -0.13 0.05 0.01 -0.07 0.01 -0.00 0.05 -0.00 -0.02 0.15 0.02 -0.00 0.06 0.07 0.03 -0.17 -0.20 0.04 -0.20 0.05 0.01 -0.04 0.07 0.03 -0.15 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.13 -0.00 -0.02 -0.15 -0.00 0.04 0.05 -0.04 -0.01 0.06 -0.04 0.06 -0.01 -0.00 -0.19 -0.04 -0.01 -0.12 -0.00 -0.02 0.10 0.01 -0.01 0.15 0.09 0.04 -0.26 -0.19 0.05 -0.29 -0.27 0.05 -0.14 -0.24 0.06 -0.22 0.05 0.01 -0.03 0.09 0.04 -0.23 0.13 0.03 -0.05 -0.07 -0.03 -0.10 -0.01 -0.01 0.09 0.05 0.02 -0.12 -0.03 0.01 0.16 0.07 0.03 -0.20 -0.05 -0.02 0.29 -0.01 0.01 0.04 -0.00 -0.00 0.01 -0.03 -0.01 0.12 -0.00 0.01 0.03 -0.02 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.05 -0.01 -0.01 -0.00 0.05 -0.02 0.00 0.08 -0.02 0.00 0.07 0.02 0.02 -0.13 -0.01 -0.01 0.00 -0.02 -0.05 -0.02 0.03 0.01 -0.19 0.01 0.00 -0.12 -0.00 0.00 0.06 0.09 0.03 -0.24 -0.05 0.01 -0.02 -0.01 0.03 0.03 -0.00 -0.02 -0.01 0.00 -0.02 0.02 -0.01 -0.07 -0.03 0.04 -0.06 0.00 0.00 0.00 -0.05 0.02 0.03 -0.19 -0.01 -0.01 0.05 -0.01 -0.08 -0.03 -0.00 -0.02 -0.00 -0.05 -0.04 -0.04 0.04 0.02 -0.29 0.02 0.00 -0.16 -0.14 0.10 -0.17 0.28 -0.07 -0.08 0.16 0.07 -0.51 -0.03 -0.01 0.16 -0.11 0.04 0.33 0.01 0.03 0.08 0.04 0.01 -0.08 -0.03 0.02 0.01 0.02 0.01 -0.20 -0.01 0.00 -0.02 -0.00 0.02 -0.01 0.06 0.07 -0.11 0.02 0.00 -0.14 -0.04 0.01 0.02 0.10 -0.12 -0.03 -0.03 -0.00 -0.01 -0.01 0.02 -0.01 -0.04 0.03 0.07 -0.07 0.00 0.02 -0.03 -0.02 -0.03 0.17 -0.11 0.02 -0.07 -0.01 -0.00 -0.05 -0.03 -0.02 0.01 0.02 -0.01 0.02 0.02 0.10 -0.02 0.13 -0.20 0.15 0.18 -0.04 -0.00 -0.03 -0.18 0.00 -0.03 -0.08 -0.01 -0.22 -0.07 0.19 -0.17 0.05 0.03 0.02 -0.30 -0.08 0.02 0.03 -0.01 -0.04 -0.05 0.20 -0.25 0.08 0.29 -0.01 0.06 0.08 -0.07 -0.05 -0.09 -0.02 -0.00 -0.06 -0.04 -0.04 0.10 -0.02 0.08 -0.03 0.04 0.05 0.01 0.03 0.19 0.01 -0.00 -0.05 -0.01 0.00 0.10 0.04 0.02 -0.12 -0.05 -0.02 0.26 0.02 0.01 -0.08 -0.01 -0.01 0.05 0.06 0.02 -0.21 0.05 0.02 -0.20 -0.04 -0.00 0.03 -0.01 -0.02 0.04 0.01 0.01 -0.03 -0.02 -0.03 -0.01 0.03 0.01 -0.12 0.05 0.02 -0.17 0.00 0.00 0.03 -0.02 -0.01 0.10 0.03 0.01 -0.09 -0.07 -0.00 -0.03 -0.03 -0.01 0.15 -0.00 -0.00 0.05 0.01 0.00 -0.00 -0.02 -0.01 0.18 -0.07 0.01 0.02 -0.04 0.01 0.06 -0.01 -0.03 0.03 0.00 -0.03 0.06 -0.01 -0.06 -0.05 0.01 -0.05 0.02 0.00 0.00 -0.04 -0.03 -0.01 0.18 0.04 0.02 -0.16 -0.06 -0.03 -0.07 -0.09 0.02 0.01 -0.11 0.02 -0.06 -0.05 -0.02 0.26 -0.01 -0.00 0.08 -0.30 -0.16 0.30 0.17 0.10 0.43 0.02 0.01 0.01 0.05 0.02 -0.19 -0.02 -0.00 0.04 -0.03 -0.03 -0.02 -0.03 0.01 0.03 -0.00 -0.01 0.04 0.03 0.01 -0.03 0.01 -0.01 -0.02 -0.00 -0.02 0.02 0.04 -0.02 -0.02 0.02 0.04 -0.03 0.00 -0.01 0.02 -0.02 0.19 -0.02 0.01 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.00 0.02 -0.01 -0.01 0.05 0.02 -0.00 -0.05 0.07 -0.07 0.00 -0.00 -0.01 0.03 0.01 -0.01 -0.03 -0.02 -0.01 0.01 -0.06 -0.02 -0.03 0.18 -0.10 0.09 -0.03 -0.16 -0.14 0.02 0.09 0.03 -0.02 0.08 -0.09 0.02 0.39 0.22 -0.16 0.33 -0.25 0.04 0.00 -0.03 -0.02 -0.02 0.09 0.03 -0.00 -0.09 0.02 0.12 0.01 0.02 -0.31 -0.25 0.25 -0.23 0.26 -0.01 -0.01 0.05 0.02 -0.01 -0.05 -0.09 0.01 -0.03 -0.05 -0.02 -0.02 -0.07 -0.04 -0.07 0.02 -0.01 -0.03 -0.01 0.00 0.18 0.01 -0.00 -0.02 0.03 0.02 -0.11 0.04 0.01 -0.12 -0.01 -0.02 0.05 -0.00 -0.00 0.07 0.04 0.01 -0.14 -0.03 -0.05 0.06 -0.01 -0.01 0.07 0.03 0.01 -0.07 -0.06 0.09 -0.01 -0.00 -0.00 0.08 0.03 0.01 -0.06 0.01 -0.00 0.05 0.05 0.02 -0.19 -0.03 -0.02 0.18 -0.08 -0.05 -0.04 0.03 0.01 -0.11 -0.01 -0.01 0.09 0.03 0.01 -0.09 -0.03 -0.01 0.11 0.04 -0.09 0.12 -0.10 -0.13 0.00 -0.01 0.00 0.09 -0.02 0.00 0.05 0.00 0.22 0.11 -0.13 0.18 -0.15 0.02 -0.01 -0.06 0.08 0.04 -0.34 -0.05 -0.03 0.30 -0.11 0.08 -0.10 -0.16 -0.20 -0.17 -0.00 -0.15 0.12 0.05 0.02 -0.20 -0.03 -0.02 0.16 -0.01 -0.10 0.11 -0.06 0.09 0.12 -0.06 -0.02 0.19 -0.01 -0.00 0.09 0.01 -0.06 0.01 0.09 0.08 0.05 0.04 -0.10 0.01 -0.05 -0.01 -0.01 -0.04 -0.09 -0.08 -0.08 0.03 -0.02 -0.07 0.02 -0.00 -0.01 -0.14 -0.04 -0.04 -0.14 -0.05 -0.02 0.02 0.00 -0.07 0.04 0.01 -0.04 0.05 -0.01 -0.08 0.00 -0.02 -0.02 -0.06 -0.02 0.02 0.03 0.03 -0.03 0.10 -0.01 -0.01 0.03 0.04 0.04 0.07 0.03 0.02 0.11 0.01 0.01 -0.01 0.01 0.25 0.04 0.05 0.12 -0.18 0.01 -0.07 -0.23 -0.10 -0.07 -0.15 -0.05 -0.03 -0.14 -0.05 -0.01 0.16 0.11 -0.21 0.10 -0.07 -0.09 -0.08 -0.08 0.05 -0.01 0.04 -0.05 0.14 -0.02 -0.06 0.20 0.08 -0.08 -0.10 -0.06 0.17 -0.03 0.13 0.07 0.08 0.05 0.03 0.14 0.02 0.29 -0.00 0.05 0.28 -0.04 0.04 0.31 0.15 0.07 -0.11 0.05 -0.03 0.01 -0.04 -0.03 0.01 -0.01 0.00 0.00 -0.05 -0.01 -0.00 -0.03 -0.01 -0.01 -0.03 0.02 -0.02 -0.00 -0.00 -0.02 -0.02 -0.01 -0.09 0.27 0.00 -0.02 0.00 0.01 0.01 -0.01 -0.00 -0.04 0.08 0.00 -0.00 0.01 -0.00 -0.02 -0.02 -0.01 -0.00 -0.03 -0.01 0.04 -0.01 0.00 0.01 0.04 0.01 0.01 -0.15 0.00 0.06 0.02 0.01 0.04 0.05 0.01 -0.01 -0.03 -0.01 0.05 -0.02 0.01 -0.20 0.40 -0.20 -0.06 0.45 0.21 0.05 -0.09 -0.17 -0.02 -0.11 0.19 -0.16 0.05 0.06 0.09 0.11 -0.05 0.00 -0.03 0.02 0.06 -0.03 0.00 -0.01 0.06 0.01 0.05 -0.28 -0.00 0.14 -0.14 -0.09 -0.11 -0.20 0.10 0.08 0.03 0.02 0.04 0.07 0.02 0.06 -0.04 0.01 0.06 -0.04 0.01 0.07 0.01 0.02 -0.04 0.01 -0.01 0.00 0.01 0.07 -0.05 -0.02 0.21 -0.02 0.00 0.09 0.04 0.01 -0.13 -0.00 -0.00 -0.01 0.04 0.01 -0.12 -0.01 -0.00 0.05 -0.00 0.00 0.02 -0.00 -0.01 0.02 0.03 0.01 -0.12 -0.00 0.01 0.00 0.03 0.01 -0.10 0.02 0.01 -0.07 0.01 0.01 -0.01 0.01 0.01 -0.08 -0.00 -0.01 0.03 -0.03 -0.01 -0.02 -0.02 -0.01 0.06 -0.03 -0.02 0.13 -0.03 -0.01 0.12 0.04 0.02 -0.20 -0.01 0.01 0.02 -0.01 0.01 0.03 -0.01 -0.03 0.01 -0.00 -0.02 0.04 0.01 0.02 0.01 0.00 0.02 -0.01 -0.00 0.00 -0.04 0.02 0.01 -0.11 -0.01 -0.02 0.08 -0.03 -0.00 -0.04 -0.05 -0.03 -0.02 -0.04 -0.03 0.00 -0.04 -0.02 0.13 -0.06 -0.04 0.26 0.36 0.25 -0.35 -0.18 -0.17 -0.52 -0.01 -0.00 -0.04 0.02 0.00 -0.04 -0.13 0.00 0.02 -0.01 -0.05 0.00 -0.03 -0.11 -0.00 -0.02 -0.06 -0.02 0.03 0.07 0.00 -0.06 -0.01 -0.01 -0.05 -0.06 -0.05 0.06 -0.01 0.04 -0.01 0.24 0.04 0.00 -0.03 -0.00 0.08 -0.03 -0.00 -0.02 0.01 0.00 -0.04 -0.05 -0.03 -0.05 -0.01 -0.00 0.07 -0.02 0.01 -0.00 0.08 0.01 -0.00 0.03 -0.05 0.10 0.05 0.02 0.06 0.09 0.01 -0.03 -0.07 -0.02 0.06 -0.06 -0.00 0.05 -0.10 0.20 0.11 -0.09 -0.10 0.02 0.42 0.26 -0.15 0.38 -0.18 0.10 -0.06 -0.06 0.12 -0.05 0.03 0.13 0.05 0.00 0.10 -0.06 0.01 -0.04 0.13 0.01 0.04 -0.08 -0.10 0.02 0.13 0.06 -0.13 0.08 -0.14 0.15 0.05 0.02 0.08 0.14 0.02 0.16 -0.09 -0.03 -0.00 -0.08 -0.07 0.06 -0.03 0.10 -0.09 0.01 -0.02 0.01 -0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.07 -0.00 0.00 0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.03 0.03 0.01 -0.09 -0.01 -0.00 -0.01 -0.00 -0.02 -0.01 -0.01 -0.00 0.04 -0.01 -0.00 0.00 -0.01 -0.00 0.04 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.03 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.01 -0.00 -0.05 0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.01 0.01 0.00 -0.00 -0.03 -0.02 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 0.05 0.01 -0.00 -0.03 -0.00 0.01 0.02 0.01 -0.01 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.04 0.02 0.00 -0.10 0.52 -0.09 -0.17 -0.40 0.15 -0.37 -0.14 -0.05 0.55 0.00 -0.00 0.01 0.04 -0.02 -0.01 -0.02 0.03 0.02 -0.03 -0.00 -0.01 -0.00 0.01 -0.02 0.05 -0.03 -0.15 -0.03 0.01 0.05 -0.03 0.01 -0.03 0.15 0.04 0.20 0.04 -0.06 0.11 -0.02 0.01 0.02 0.17 0.05 0.06 -0.03 0.01 0.03 -0.02 0.01 -0.00 0.03 -0.02 -0.06 -0.06 0.00 0.05 -0.02 -0.01 -0.04 -0.12 -0.04 -0.12 -0.06 -0.01 0.01 -0.04 -0.01 -0.06 -0.03 0.01 -0.01 0.03 0.02 0.00 0.15 0.08 0.14 0.14 0.06 0.23 -0.06 -0.13 0.09 -0.04 -0.12 0.21 0.27 0.08 0.01 0.26 0.08 0.00 0.03 -0.03 -0.12 -0.07 0.02 0.07 0.00 -0.02 -0.07 -0.08 0.02 -0.41 -0.30 -0.13 -0.09 -0.22 -0.10 -0.03 -0.07 -0.01 0.01 -0.03 -0.02 -0.12 0.01 0.03 0.01 0.06 -0.02 0.02 0.05 0.05 -0.03 -0.03 0.01 0.04 0.00 -0.01 0.01 0.05 0.03 -0.24 -0.01 -0.01 -0.02 -0.01 -0.00 0.02 0.01 -0.01 -0.02 0.01 0.01 -0.07 -0.08 -0.02 0.28 0.03 0.01 0.03 0.01 -0.00 0.02 0.02 0.01 -0.12 0.04 0.01 0.00 0.02 0.01 -0.13 -0.03 -0.01 0.09 0.00 -0.01 0.01 0.01 0.01 -0.10 -0.01 0.00 -0.01 -0.01 -0.00 -0.03 -0.02 -0.00 0.04 -0.04 -0.01 0.11 -0.01 -0.00 0.01 -0.01 -0.00 0.08 0.03 0.01 0.02 0.03 0.01 0.03 0.00 -0.01 0.02 -0.00 -0.01 0.02 0.06 0.01 -0.00 0.05 0.01 -0.00 -0.00 -0.01 0.05 0.01 0.02 -0.12 -0.01 -0.01 0.04 0.00 0.00 -0.07 -0.03 -0.01 -0.02 -0.03 -0.01 -0.01 -0.04 -0.01 0.11 -0.07 -0.02 0.26 0.30 -0.29 0.02 -0.26 0.29 -0.06 -0.11 -0.03 0.55 -0.02 0.00 0.02 0.09 -0.08 -0.02 -0.08 0.05 0.02 -0.12 -0.04 -0.01 -0.02 -0.01 0.13 0.07 -0.03 0.25 -0.01 0.05 -0.15 -0.09 -0.01 -0.09 0.08 0.02 -0.02 0.13 0.00 0.04 -0.03 0.03 0.05 0.11 0.03 -0.08 -0.02 0.03 -0.00 -0.04 0.02 -0.04 0.04 -0.06 0.12 -0.07 0.03 -0.07 -0.06 -0.03 0.06 0.17 0.04 -0.06 -0.09 -0.01 -0.11 -0.11 -0.04 0.03 -0.12 -0.01 -0.04 0.12 0.01 0.02 0.06 0.03 -0.03 0.05 0.03 0.01 0.19 0.01 0.00 0.18 0.01 0.03 0.12 0.03 -0.08 0.12 0.03 -0.08 0.10 -0.04 0.27 -0.09 0.08 -0.14 -0.03 -0.08 0.11 0.15 0.05 0.01 0.20 0.05 -0.08 0.21 0.05 -0.07 -0.10 -0.01 -0.20 -0.13 -0.07 0.07 0.16 -0.05 0.02 0.17 -0.11 0.02 0.21 0.16 0.03 -0.03 0.06 -0.18 -0.02 0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 -0.09 0.08 -0.07 0.04 0.12 0.07 -0.00 -0.02 -0.03 0.03 -0.02 0.03 0.01 -0.14 -0.07 0.07 -0.12 0.07 -0.01 0.03 0.02 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.15 0.56 -0.01 -0.35 -0.33 -0.18 0.48 -0.10 0.19 0.01 0.01 -0.00 0.01 0.01 0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.07 0.04 0.06 -0.07 -0.01 -0.03 -0.10 -0.06 -0.05 0.10 0.05 -0.26 0.01 0.03 0.13 -0.06 0.01 0.31 -0.06 -0.04 -0.00 -0.03 -0.01 -0.04 0.04 0.01 0.02 0.06 0.05 -0.15 -0.02 -0.00 -0.05 0.03 0.03 -0.01 0.00 0.01 0.04 0.05 0.04 -0.01 -0.04 0.02 0.05 0.05 -0.01 -0.16 0.07 0.02 0.01 -0.10 -0.03 0.17 -0.02 -0.03 -0.08 -0.10 -0.04 -0.03 0.11 -0.05 0.03 -0.05 -0.02 -0.02 -0.05 -0.01 -0.02 0.07 0.00 -0.01 0.11 0.01 0.01 -0.04 -0.00 -0.03 -0.04 -0.01 -0.04 0.04 0.04 0.04 -0.09 0.05 0.12 0.10 -0.05 -0.23 0.05 0.01 0.11 0.13 0.04 -0.01 0.11 0.04 -0.02 -0.17 -0.05 0.38 -0.02 -0.05 -0.14 0.15 -0.15 0.03 0.15 -0.13 0.03 0.19 0.08 0.06 -0.07 0.02 0.31 0.01 0.21 -0.02 -0.05 -0.15 -0.03 -0.06 -0.15 -0.02 0.04 0.08 0.09 -0.04 0.14 -0.09 0.11 0.07 -0.09 -0.03 -0.09 0.01 -0.01 -0.04 0.01 -0.01 -0.10 -0.02 0.02 0.07 0.09 -0.04 0.02 0.04 0.06 0.05 0.05 0.08 0.02 0.00 0.02 0.20 -0.01 -0.02 0.08 0.01 0.04 -0.01 0.07 -0.07 -0.02 0.03 -0.03 0.04 -0.07 -0.01 -0.01 -0.00 -0.06 -0.13 -0.02 0.10 -0.21 0.01 0.04 -0.02 -0.02 -0.03 -0.04 0.02 -0.13 -0.26 -0.13 0.13 -0.19 0.11 -0.03 0.07 0.08 -0.09 0.05 -0.00 -0.14 0.15 -0.04 -0.06 0.13 -0.01 0.07 -0.05 0.10 -0.02 -0.16 -0.01 -0.00 0.06 0.08 -0.22 -0.00 -0.00 -0.05 0.04 -0.17 -0.02 -0.06 -0.02 0.14 -0.29 0.01 0.13 -0.27 0.01 0.16 -0.08 0.05 0.07 0.08 -0.05 -0.06 0.04 -0.01 0.12 -0.10 0.03 0.17 -0.14 0.03 -0.04 0.01 -0.03 -0.02 0.04 0.13 -0.07 0.01 0.04 0.01 0.00 -0.02 0.06 -0.02 0.02 0.07 -0.13 0.04 -0.05 0.03 -0.05 0.08 0.05 -0.05 -0.07 0.04 -0.03 -0.04 -0.01 -0.00 -0.02 0.03 0.04 -0.06 0.04 -0.03 -0.07 0.09 -0.04 0.10 0.02 -0.06 -0.06 0.08 0.02 -0.07 0.10 -0.00 0.13 -0.06 0.02 -0.17 -0.05 -0.05 0.09 0.01 -0.03 0.01 -0.01 0.07 -0.00 -0.28 -0.10 0.23 -0.22 0.18 0.12 0.10 -0.02 0.06 0.08 -0.10 -0.07 0.05 0.13 -0.05 0.02 -0.02 -0.08 0.12 -0.05 0.13 -0.08 -0.03 0.19 0.09 -0.04 0.03 0.04 -0.09 -0.04 0.08 0.07 -0.07 0.10 0.01 -0.23 0.09 -0.05 -0.22 0.08 -0.05 -0.28 -0.26 -0.10 -0.09 0.02 0.02 0.20 -0.11 0.04 0.06 -0.08 0.01 0.08 -0.12 0.01 0.02 0.04 0.03 0.05 -0.11 -0.07 0.01 0.08 0.00 -0.01 -0.01 -0.01 -0.05 0.04 -0.02 -0.05 0.17 -0.03 0.01 0.10 0.02 -0.06 -0.04 0.03 0.03 0.09 0.01 0.01 0.02 0.01 0.06 -0.09 -0.01 -0.09 0.11 -0.01 0.00 0.02 -0.01 -0.06 -0.01 0.04 -0.13 0.05 -0.02 -0.10 0.01 -0.02 0.05 -0.05 0.01 -0.07 -0.06 -0.02 -0.08 -0.01 0.05 0.00 0.02 -0.09 0.09 0.40 0.17 -0.28 0.31 -0.23 -0.10 -0.10 -0.00 -0.02 -0.07 0.08 0.13 -0.12 -0.10 -0.13 0.18 -0.03 0.06 -0.04 -0.01 -0.09 0.08 0.03 -0.13 -0.07 0.03 0.01 -0.03 0.07 -0.17 0.04 -0.03 -0.12 -0.05 -0.02 -0.09 -0.00 -0.02 -0.09 -0.00 -0.02 -0.12 -0.15 -0.04 -0.04 0.11 -0.00 -0.04 0.01 -0.05 -0.03 -0.02 0.06 -0.02 0.02 0.02 -0.07 -0.01 0.34 -0.00 0.01 -0.06 -0.02 -0.01 0.19 0.07 0.01 -0.24 0.02 0.00 -0.00 -0.01 -0.02 -0.04 0.04 0.02 -0.13 0.01 0.00 0.04 0.07 0.02 -0.18 -0.01 -0.01 0.15 -0.03 0.01 0.06 0.06 0.03 -0.22 0.07 0.01 -0.19 -0.05 -0.01 0.01 -0.02 -0.01 0.10 -0.03 -0.02 0.17 0.01 -0.00 -0.07 0.03 -0.03 -0.00 0.05 0.01 -0.02 0.04 0.01 -0.01 -0.03 -0.03 -0.04 -0.02 -0.02 -0.02 0.01 0.01 0.04 0.00 0.01 0.03 -0.01 0.01 -0.07 0.07 0.05 -0.31 0.09 0.01 -0.24 -0.04 -0.02 -0.06 -0.08 -0.02 0.03 -0.09 -0.02 0.03 -0.07 -0.02 0.28 -0.09 -0.06 0.44 0.03 0.01 -0.01 0.05 -0.10 -0.01 0.05 0.01 -0.04 0.06 0.02 -0.15 -0.10 -0.09 -0.02 -0.04 -0.19 -0.03 -0.00 0.37 0.03 -0.02 -0.02 -0.04 -0.02 -0.07 0.01 0.01 0.01 -0.00 0.16 0.01 0.05 -0.00 0.00 0.02 -0.03 -0.02 0.03 -0.03 0.04 -0.01 0.02 0.00 -0.03 -0.02 0.04 0.01 0.04 -0.02 -0.00 -0.05 -0.10 -0.01 -0.08 0.06 0.00 -0.03 0.08 0.01 0.05 0.01 -0.03 -0.07 0.10 -0.01 -0.07 0.09 -0.02 0.10 0.01 0.03 0.15 -0.30 0.01 -0.01 0.01 0.02 -0.01 0.00 0.03 -0.01 0.01 0.04 -0.07 -0.01 0.02 0.03 0.01 -0.04 0.04 0.00 -0.03 0.00 -0.08 -0.01 -0.09 0.07 0.01 -0.04 0.09 0.02 0.04 0.01 0.01 0.07 0.02 -0.04 0.07 0.02 -0.04 -0.06 0.10 -0.01 -0.07 0.06 -0.04 0.21 -0.40 0.01 0.21 -0.40 0.03 0.26 -0.11 0.05 0.02 0.01 0.01 0.41 0.11 0.09 -0.02 -0.05 -0.01 -0.01 0.07 0.01 -0.06 0.06 0.03 -0.02 0.07 -0.02 -0.05 -0.12 -0.02 0.03 0.02 -0.00 0.00 0.01 -0.00 -0.02 0.06 -0.01 -0.18 -0.15 -0.03 0.00 -0.00 0.00 -0.20 -0.15 -0.05 -0.01 0.01 0.01 0.06 0.15 0.03 -0.00 -0.17 -0.04 -0.18 0.06 -0.06 -0.00 0.00 0.00 0.08 0.00 0.02 -0.01 0.11 0.03 0.02 0.00 0.00 0.03 -0.09 0.00 0.00 -0.02 0.03 0.02 -0.01 -0.04 -0.04 0.06 0.02 -0.01 0.07 -0.03 -0.00 -0.01 0.00 0.01 -0.00 0.01 -0.06 0.08 0.01 0.14 -0.33 -0.07 -0.30 0.23 -0.12 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.20 0.02 0.06 0.03 0.22 0.07 0.05 -0.12 -0.00 0.05 -0.12 0.01 0.07 -0.03 0.01 0.12 -0.23 -0.01 0.03 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.00 -0.01 0.02 0.03 -0.07 -0.03 -0.11 0.03 0.01 -0.00 -0.01 -0.00 -0.00 -0.10 -0.01 0.14 -0.12 -0.00 0.18 -0.00 0.01 0.04 -0.03 -0.01 -0.16 0.02 -0.00 0.03 0.01 0.01 0.01 -0.02 0.02 -0.04 0.03 0.02 -0.03 0.03 -0.02 -0.03 0.18 0.05 -0.09 0.01 -0.01 0.01 0.02 -0.03 0.03 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.22 -0.04 0.19 -0.21 -0.05 0.18 -0.18 0.00 0.24 -0.25 0.00 0.18 0.01 0.00 -0.17 0.03 -0.02 -0.16 -0.08 -0.03 -0.10 0.04 0.02 -0.09 0.05 -0.02 -0.09 0.13 0.05 0.22 0.35 0.09 -0.15 0.36 0.08 -0.15 -0.01 -0.01 -0.00 0.02 -0.03 0.04 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 0.02 0.01 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.02 -0.01 -0.06 0.01 0.01 0.02 0.01 0.00 -0.06 -0.01 -0.00 0.05 0.01 0.00 -0.02 0.02 -0.00 -0.02 -0.04 -0.02 0.21 0.00 0.00 0.02 -0.05 -0.01 0.22 0.01 -0.00 -0.07 0.01 -0.01 -0.01 0.04 0.02 -0.18 0.04 0.02 -0.18 -0.02 -0.01 0.01 -0.03 -0.01 0.09 -0.02 -0.00 0.07 -0.00 0.00 0.02 0.00 0.00 0.00 0.03 0.01 -0.03 0.03 0.01 -0.02 0.03 -0.01 -0.04 0.05 -0.00 -0.02 -0.00 -0.00 0.02 -0.01 0.00 0.02 0.01 0.00 0.06 0.12 0.06 -0.59 0.14 0.05 -0.61 -0.02 -0.01 -0.03 -0.05 -0.01 0.02 -0.05 -0.01 0.02 -0.02 -0.00 0.07 -0.01 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.04 -0.01 0.13 -0.08 0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 0.05 -0.07 0.04 0.27 0.08 -0.13 -0.04 -0.02 -0.01 0.01 -0.01 -0.01 -0.10 -0.04 0.03 0.25 0.01 0.14 0.01 -0.05 0.01 -0.18 -0.05 -0.06 -0.03 0.01 -0.02 -0.02 -0.03 0.01 0.15 -0.01 -0.06 -0.06 -0.05 -0.01 -0.05 0.07 -0.01 -0.04 -0.01 0.07 -0.04 0.01 -0.02 -0.09 0.07 -0.00 0.00 0.01 -0.00 0.00 0.02 0.00 -0.24 -0.06 0.08 -0.25 -0.04 0.16 0.19 -0.09 0.05 0.30 -0.03 0.20 -0.21 -0.04 -0.02 -0.22 -0.06 -0.04 0.33 0.07 -0.11 -0.07 -0.04 -0.01 -0.05 0.07 -0.00 -0.07 -0.02 0.27 0.07 0.03 0.03 0.06 0.02 0.03 0.04 0.03 -0.01 -0.09 0.08 0.02 -0.00 0.02 0.00 0.00 0.02 0.00 -0.00 0.01 0.00 -0.04 -0.01 -0.04 -0.06 -0.04 -0.02 -0.08 0.08 -0.01 -0.06 -0.13 -0.03 0.04 0.02 0.01 -0.02 -0.06 0.01 0.23 -0.16 0.03 0.14 -0.08 0.03 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.09 -0.05 -0.04 0.02 0.00 0.00 0.02 -0.17 0.00 0.22 -0.01 0.05 -0.02 -0.04 0.01 -0.19 -0.01 -0.05 0.06 0.14 0.04 0.01 0.00 -0.01 -0.11 0.25 0.02 -0.03 0.18 -0.01 -0.08 -0.02 -0.02 -0.00 0.13 0.01 0.02 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.03 0.02 -0.09 0.01 -0.04 0.02 0.00 -0.00 0.03 0.00 0.00 0.02 -0.07 -0.03 -0.11 -0.10 -0.04 -0.05 0.28 0.02 0.01 0.00 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.26 0.07 -0.08 0.03 -0.07 0.01 0.10 0.01 0.01 0.10 0.01 0.02 0.17 0.02 0.42 -0.31 0.16 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.02 -0.00 0.09 0.01 0.00 -0.01 0.02 0.02 -0.11 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.01 0.00 0.00 0.03 0.01 -0.12 -0.01 -0.00 -0.00 -0.03 -0.00 0.09 -0.01 0.01 0.01 -0.00 0.00 0.02 0.03 0.00 -0.08 -0.03 -0.01 0.08 -0.00 -0.00 0.00 -0.02 -0.03 0.15 0.04 0.01 -0.15 0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.02 0.00 -0.05 -0.03 -0.02 0.09 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.07 -0.04 0.35 0.08 0.03 -0.33 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.19 -0.05 0.77 -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 0.01 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.04 0.00 0.00 0.00 0.01 0.00 -0.06 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.02 -0.01 0.07 0.01 0.01 -0.07 0.00 0.00 -0.00 0.02 0.01 -0.09 -0.02 -0.01 0.09 0.00 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 -0.01 -0.02 -0.01 0.11 0.01 0.00 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.02 -0.19 -0.05 -0.02 0.22 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.20 -0.07 0.90 -0.11 -0.08 -0.03 -0.10 -0.02 -0.03 0.05 -0.15 -0.00 -0.07 0.18 -0.02 0.09 -0.06 0.01 0.11 0.05 0.03 0.02 0.14 0.02 0.00 -0.00 -0.00 0.12 0.00 0.03 -0.19 0.10 -0.03 -0.03 -0.01 -0.01 -0.15 -0.07 -0.03 0.08 0.23 0.03 -0.01 -0.08 -0.02 0.10 0.11 0.04 -0.19 -0.15 -0.06 -0.02 -0.00 0.02 0.11 0.01 0.02 0.15 -0.09 0.04 -0.02 0.09 0.01 -0.01 -0.11 -0.01 -0.03 0.00 -0.01 -0.04 0.01 0.05 0.16 0.02 0.03 0.09 0.02 0.01 -0.04 -0.01 -0.00 -0.05 -0.01 -0.01 0.20 -0.06 -0.20 0.20 -0.01 0.05 -0.31 0.00 -0.10 -0.02 -0.01 0.05 -0.00 -0.00 0.02 -0.01 -0.00 0.02 -0.06 -0.02 -0.04 0.21 0.06 0.07 0.04 -0.19 -0.01 0.03 -0.19 -0.00 0.08 0.04 0.02 0.34 -0.09 0.01 0.07 -0.03 0.03 0.01 -0.00 0.00 0.00 0.03 0.00 -0.11 -0.00 -0.02 0.04 0.09 -0.06 -0.09 -0.15 -0.02 -0.04 0.01 -0.01 0.00 -0.01 -0.00 0.07 0.03 0.02 -0.09 0.08 -0.02 -0.02 -0.01 -0.01 0.05 -0.12 -0.00 -0.10 -0.06 -0.06 -0.06 -0.01 0.00 -0.04 0.17 0.00 0.16 -0.08 0.03 -0.01 -0.00 0.01 -0.04 0.20 0.01 0.19 -0.08 0.03 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.03 0.04 -0.02 -0.03 -0.01 -0.01 -0.10 -0.08 0.19 -0.03 0.11 -0.03 -0.00 0.00 -0.04 -0.01 -0.01 -0.04 0.03 0.64 0.03 0.09 0.02 0.10 -0.01 0.04 -0.02 -0.00 0.04 -0.00 0.00 0.02 0.00 0.00 0.00 -0.23 0.17 -0.03 0.12 -0.27 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.13 -0.14 0.01 -0.01 -0.02 -0.00 -0.01 0.00 -0.01 0.00 -0.02 -0.00 0.02 0.00 -0.00 0.01 0.01 -0.09 0.03 0.04 0.04 0.02 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.03 -0.01 0.05 0.02 -0.06 -0.02 -0.02 0.07 0.02 -0.03 0.00 -0.04 0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 -0.04 0.02 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.20 -0.06 0.95 -0.00 -0.01 0.02 -0.04 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 0.05 -0.04 0.01 -0.03 0.07 0.02 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 0.04 0.03 0.04 0.01 -0.03 0.04 0.01 -0.00 0.04 -0.03 0.01 0.02 0.02 -0.01 -0.16 -0.01 0.05 -0.01 0.07 0.03 -0.13 0.07 -0.05 -0.10 0.00 0.01 -0.01 -0.01 0.02 -0.00 -0.02 0.02 0.03 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.07 -0.07 0.48 -0.03 -0.02 -0.09 0.03 0.04 0.04 -0.08 -0.02 0.03 -0.00 -0.00 0.00 0.00 -0.02 0.04 -0.02 -0.01 0.02 0.02 -0.02 -0.12 0.00 0.04 0.01 0.03 -0.04 0.07 0.00 -0.05 -0.08 -0.05 -0.09 -0.11 0.10 -0.05 0.11 -0.01 -0.02 -0.02 0.02 -0.01 0.02 -0.03 0.00 0.44 0.09 0.09 -0.27 -0.03 0.01 -0.23 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.04 0.01 -0.31 0.08 0.08 -0.30 -0.01 0.07 0.01 -0.01 0.04 -0.00 -0.02 -0.00 -0.01 0.05 0.05 -0.14 -0.02 0.02 -0.01 -0.21 0.02 -0.04 0.16 -0.12 0.04 0.03 0.03 -0.05 0.00 -0.03 -0.01 -0.08 -0.04 -0.07 -0.02 0.25 -0.02 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 0.07 -0.09 0.01 0.00 0.00 0.00 0.10 -0.03 0.02 -0.13 0.10 0.12 0.04 0.01 0.04 -0.10 -0.19 -0.02 0.22 0.08 0.07 0.00 0.00 -0.00 -0.04 -0.02 -0.00 -0.02 0.03 0.01 0.05 0.18 -0.01 -0.03 -0.14 -0.02 -0.02 0.04 -0.07 0.01 0.05 0.06 0.01 0.07 0.09 -0.08 0.05 -0.10 0.02 0.02 0.02 -0.01 0.01 -0.01 -0.12 -0.03 0.16 -0.08 -0.19 -0.13 0.31 0.01 -0.02 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.17 0.01 -0.09 -0.05 -0.13 -0.14 0.08 -0.29 -0.02 0.07 -0.31 0.00 0.16 0.20 0.05 -0.06 -0.06 -0.06 -0.03 0.04 -0.05 0.08 -0.01 0.02 -0.04 0.04 -0.00 0.03 0.03 -0.03 0.02 -0.06 -0.03 0.00 -0.01 -0.02 -0.07 -0.02 -0.03 0.01 -0.04 0.00 0.02 -0.04 0.00 -0.00 0.00 -0.07 0.00 -0.03 -0.00 -0.02 -0.03 0.04 -0.02 0.02 0.04 0.03 0.03 0.15 -0.02 -0.01 0.03 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.03 -0.01 0.02 -0.01 0.05 -0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.19 0.17 -0.32 0.06 0.26 0.33 0.06 0.21 0.31 -0.14 0.16 -0.30 0.09 0.18 0.19 -0.17 0.10 -0.20 -0.09 -0.05 0.00 0.01 -0.02 -0.02 0.02 0.03 -0.19 -0.01 0.03 0.01 -0.04 0.04 0.09 0.01 0.05 -0.09 0.03 0.04 -0.17 0.05 -0.01 -0.12 -0.03 0.05 0.00 -0.02 0.05 -0.00 -0.05 -0.11 -0.02 0.05 -0.03 -0.02 -0.01 0.01 0.03 0.00 -0.00 0.01 -0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.02 -0.00 -0.00 0.02 -0.00 0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.02 -0.00 -0.05 -0.02 0.19 0.01 -0.03 0.00 0.03 0.01 -0.14 -0.00 0.00 0.02 0.03 0.00 -0.09 0.02 0.01 -0.08 -0.01 -0.00 0.03 0.00 -0.00 -0.00 -0.01 -0.00 0.04 0.03 0.01 -0.10 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.18 0.13 -0.25 0.09 0.21 0.24 -0.01 0.10 0.17 -0.04 0.10 -0.18 0.09 0.19 0.21 -0.16 0.11 -0.21 -0.05 -0.02 0.14 0.01 0.01 -0.06 -0.11 -0.03 0.43 -0.01 0.04 -0.01 -0.06 0.05 0.11 0.02 0.06 -0.11 -0.07 -0.02 0.32 -0.05 -0.02 0.23 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.09 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.00 -0.00 -0.00 -0.03 -0.01 0.15 -0.02 -0.01 0.08 -0.00 -0.00 0.02 0.00 0.00 -0.02 0.02 0.01 -0.08 -0.00 -0.00 0.00 0.02 0.01 -0.10 0.00 0.00 -0.02 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 -0.01 -0.00 0.04 -0.10 -0.04 0.46 -0.04 -0.02 0.21 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.13 -0.05 0.55 -0.13 -0.05 0.56 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.01 -0.11 -0.02 0.03 -0.06 0.07 -0.01 0.02 -0.03 0.03 -0.00 0.04 0.04 -0.07 0.02 -0.06 -0.04 0.01 0.00 0.01 -0.08 0.00 -0.03 -0.01 0.04 0.00 0.01 -0.01 0.00 -0.04 -0.02 0.12 -0.02 0.06 -0.01 0.02 -0.02 -0.09 -0.02 0.04 0.04 0.01 0.02 0.18 -0.02 -0.03 -0.05 0.02 -0.00 0.02 -0.01 0.01 0.00 -0.01 0.02 0.03 0.04 0.00 -0.05 -0.01 -0.01 -0.02 0.00 -0.03 -0.00 0.23 -0.11 0.22 -0.15 -0.22 -0.20 0.08 0.01 -0.03 -0.08 -0.03 0.04 -0.11 -0.28 -0.33 0.23 -0.17 0.34 -0.04 -0.04 -0.10 0.01 -0.05 -0.09 -0.05 -0.00 0.24 0.02 -0.08 0.02 0.10 -0.08 -0.19 -0.04 -0.11 0.19 -0.02 0.01 0.13 -0.01 -0.04 0.10 -0.03 0.03 -0.00 -0.02 0.03 -0.01 -0.04 -0.11 -0.02 0.05 -0.04 0.08 0.07 -0.03 -0.09 -0.14 0.02 -0.03 0.05 -0.05 0.00 -0.02 -0.07 -0.10 0.01 0.07 -0.08 -0.04 -0.02 -0.01 0.16 -0.02 0.03 0.00 -0.01 0.01 0.01 0.03 0.00 0.01 0.03 0.07 0.00 -0.04 -0.01 0.01 0.05 -0.05 0.00 -0.11 -0.00 -0.13 0.00 0.33 0.06 0.08 0.01 -0.05 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.03 -0.00 -0.03 0.02 -0.00 0.02 -0.00 0.07 0.01 -0.12 0.00 0.00 0.08 0.06 0.04 -0.06 -0.10 -0.10 0.08 -0.06 0.12 0.04 0.16 0.21 -0.13 0.10 -0.23 0.16 0.09 -0.51 0.02 0.15 -0.04 -0.05 -0.05 0.11 -0.03 0.06 0.03 -0.07 0.06 0.14 0.05 0.08 -0.14 -0.06 -0.03 0.02 -0.03 0.05 0.04 0.05 -0.04 0.00 0.04 -0.04 0.01 0.08 0.22 0.04 -0.18 0.06 0.04 0.01 -0.07 -0.01 0.09 -0.01 0.00 -0.03 0.02 -0.03 -0.01 0.05 -0.01 -0.00 0.05 -0.01 0.05 0.05 0.01 -0.08 0.02 -0.04 -0.00 0.02 0.00 -0.00 0.07 0.00 -0.02 -0.03 0.01 0.01 -0.06 -0.00 0.02 -0.01 -0.00 0.01 0.07 0.02 -0.07 -0.04 0.02 -0.04 -0.09 -0.02 0.06 0.02 0.02 0.00 -0.02 0.00 -0.00 -0.02 0.00 0.00 0.01 -0.00 -0.04 -0.00 0.07 0.00 -0.05 -0.01 -0.09 -0.09 0.18 0.12 -0.04 -0.17 -0.05 -0.20 -0.32 0.15 -0.15 0.33 0.01 0.18 0.30 -0.11 0.13 -0.31 0.14 0.03 -0.10 -0.00 -0.13 -0.03 0.07 0.01 0.04 -0.04 0.12 0.01 -0.14 0.09 0.24 0.08 0.13 -0.24 0.08 -0.01 0.02 -0.02 -0.03 0.00 -0.03 0.01 -0.00 -0.03 0.03 -0.00 -0.05 -0.14 -0.02 0.11 0.01 0.04 -0.01 0.03 0.01 0.00 0.02 -0.16 0.06 0.01 -0.20 0.01 -0.02 -0.01 0.00 -0.02 0.01 -0.01 -0.02 -0.05 0.09 0.01 -0.24 0.00 -0.01 -0.00 0.00 -0.04 -0.00 0.00 0.01 0.03 -0.01 0.03 0.00 -0.00 0.00 -0.02 -0.03 -0.04 0.11 0.04 0.02 -0.04 0.01 0.03 0.01 -0.02 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.16 -0.06 0.72 0.00 0.02 -0.01 0.04 0.05 -0.10 -0.06 0.02 0.09 0.02 0.10 0.16 -0.07 0.08 -0.17 -0.00 -0.09 -0.15 0.05 -0.07 0.16 -0.08 -0.02 0.12 0.01 0.05 -0.03 -0.04 -0.01 0.02 0.02 -0.06 -0.01 0.07 -0.04 -0.12 -0.04 -0.07 0.12 -0.03 0.00 -0.01 0.00 0.01 0.02 -0.00 -0.12 0.01 0.02 0.11 0.03 0.00 0.04 0.08 -0.05 -0.01 0.03 -0.05 0.08 -0.01 -0.03 0.00 -0.01 0.02 0.00 0.00 0.07 -0.02 0.02 0.02 -0.11 0.01 -0.04 -0.06 -0.01 -0.01 -0.00 -0.01 -0.03 0.08 -0.01 -0.06 0.02 -0.01 0.03 0.01 0.01 0.02 -0.05 0.01 -0.03 -0.03 -0.01 -0.02 -0.01 -0.00 0.14 0.03 0.01 0.02 0.06 0.01 -0.06 -0.03 -0.01 0.02 -0.03 -0.01 -0.01 0.03 0.00 0.01 -0.00 0.00 0.02 0.00 0.01 -0.00 0.01 -0.00 0.08 -0.13 0.31 0.01 -0.16 -0.34 0.13 -0.02 -0.20 -0.18 -0.10 0.19 -0.12 0.07 0.26 0.08 0.11 -0.24 -0.15 -0.10 0.13 -0.01 0.10 0.02 -0.09 0.02 -0.03 -0.02 0.16 -0.05 -0.18 0.08 0.28 0.10 0.14 -0.29 -0.07 0.02 -0.01 0.02 0.03 0.00 0.01 -0.02 -0.00 0.01 -0.02 0.00 0.02 0.04 0.01 0.00 -0.09 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 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 -0.01 0.09 0.02 0.01 -0.11 0.00 -0.00 -0.00 -0.01 -0.01 0.05 0.01 0.00 -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 0.12 0.06 -0.57 -0.14 -0.05 0.64 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.08 0.03 -0.33 -0.06 -0.02 0.27 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.01 0.03 -0.00 -0.06 -0.03 -0.02 0.03 0.01 0.01 -0.00 -0.03 -0.00 0.00 -0.04 0.00 -0.03 0.26 0.01 0.08 -0.07 0.01 -0.00 0.02 -0.00 0.01 -0.01 0.00 -0.10 -0.07 -0.03 0.00 -0.01 -0.00 -0.03 0.07 0.00 0.03 -0.04 0.00 0.03 0.02 -0.00 -0.16 -0.16 -0.05 0.00 -0.07 -0.01 0.00 -0.01 0.00 -0.01 0.14 0.01 0.20 -0.08 0.04 0.03 -0.06 0.00 0.01 0.09 0.01 0.06 -0.02 0.06 -0.03 -0.05 -0.06 0.08 0.04 0.01 -0.06 0.00 -0.01 -0.06 -0.01 0.04 0.05 0.02 -0.05 -0.04 -0.04 0.04 0.02 -0.39 -0.04 -0.05 -0.02 0.01 -0.02 0.04 0.01 -0.04 0.02 0.08 0.03 0.04 -0.07 0.00 0.14 -0.00 0.15 -0.20 0.02 0.03 0.03 0.01 0.03 0.03 0.01 0.03 0.14 0.02 -0.39 0.51 -0.05 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.00 -0.03 -0.04 0.02 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.15 0.06 0.07 0.03 -0.01 -0.04 -0.01 0.01 -0.00 -0.06 -0.02 -0.11 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.02 0.01 0.00 -0.14 -0.05 0.05 0.00 -0.02 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.26 0.06 0.05 0.18 0.02 -0.01 0.05 0.04 0.01 -0.04 0.00 -0.04 0.07 0.02 -0.16 0.16 0.04 -0.22 -0.07 -0.03 0.02 0.00 0.01 0.00 0.03 -0.00 0.01 -0.25 -0.02 0.70 0.19 0.12 0.01 0.27 0.05 -0.09 0.02 -0.02 0.00 -0.01 0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.04 0.00 0.04 -0.01 0.01 -0.08 -0.03 -0.02 -0.14 0.09 -0.02 -0.02 -0.07 -0.01 -0.04 -0.02 -0.01 0.15 0.01 0.04 -0.03 0.05 -0.05 0.13 -0.05 0.07 -0.07 0.03 -0.01 0.01 0.01 0.00 0.03 0.02 0.01 0.00 -0.01 -0.00 -0.05 0.03 -0.02 0.02 -0.01 0.00 0.10 0.07 0.03 0.04 -0.04 0.02 0.03 -0.11 -0.00 -0.04 0.01 -0.01 -0.05 -0.02 -0.01 0.01 0.01 0.00 0.19 -0.03 0.06 -0.31 -0.15 -0.07 0.23 0.13 0.23 -0.03 0.09 -0.13 -0.31 -0.09 0.13 0.18 0.04 -0.05 -0.09 -0.07 0.02 0.01 -0.00 0.01 0.18 -0.02 0.04 0.03 0.15 -0.21 -0.25 0.02 0.29 -0.02 0.10 -0.20 0.08 -0.11 0.00 -0.04 0.01 -0.01 -0.02 0.06 0.01 -0.02 0.06 -0.01 -0.04 -0.10 -0.02 -0.18 0.07 -0.04 -0.00 0.00 -0.00 0.10 0.07 0.03 -0.11 -0.07 -0.03 0.02 -0.05 -0.00 0.02 0.01 0.01 -0.07 0.00 -0.02 0.18 0.09 0.05 0.01 -0.01 0.03 -0.07 0.01 -0.04 0.02 -0.02 0.02 -0.00 -0.01 0.01 -0.01 0.01 0.02 0.00 0.01 0.00 0.06 0.00 0.02 0.00 0.00 -0.09 -0.01 -0.02 -0.08 -0.01 0.01 -0.01 -0.02 0.04 0.05 0.01 -0.02 0.07 -0.10 0.08 -0.02 -0.00 -0.12 -0.01 -0.06 0.01 -0.00 0.13 0.05 0.00 -0.08 -0.04 -0.10 -0.04 -0.04 0.04 0.12 0.04 -0.04 -0.05 -0.01 0.01 0.03 0.01 0.01 -0.11 -0.06 0.45 -0.12 -0.05 0.40 -0.01 -0.05 0.09 0.10 0.00 -0.11 0.03 -0.03 0.05 0.02 0.06 -0.28 0.10 -0.00 -0.35 -0.06 -0.00 -0.01 -0.06 -0.00 -0.02 -0.08 -0.25 -0.04 -0.21 0.10 -0.05 0.00 -0.00 0.00 -0.05 -0.03 -0.01 0.06 0.03 0.02 -0.01 0.03 -0.01 -0.01 -0.00 -0.00 0.03 -0.00 0.00 -0.09 -0.04 -0.02 -0.00 0.01 -0.01 0.03 -0.00 0.02 -0.02 0.01 0.02 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.03 -0.00 -0.01 0.03 0.01 -0.10 0.03 0.02 -0.09 0.01 -0.01 0.01 -0.01 -0.02 0.06 -0.04 0.00 0.07 0.05 -0.04 0.01 0.00 0.06 0.01 0.02 -0.00 0.00 -0.06 -0.02 -0.00 0.04 0.02 0.05 0.02 0.02 -0.02 -0.06 -0.02 0.02 0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.11 -0.05 0.55 -0.09 -0.05 0.50 0.01 0.02 -0.04 -0.05 -0.00 0.05 -0.01 0.01 -0.02 0.09 0.01 -0.32 0.08 0.05 -0.43 0.03 0.00 0.00 0.03 -0.00 0.01 0.04 0.12 0.02 0.11 -0.05 0.01 0.02 -0.04 0.01 0.01 0.05 0.01 0.01 -0.00 0.00 0.04 -0.08 0.00 0.00 0.10 0.00 0.03 0.02 0.01 -0.04 0.02 -0.01 -0.01 0.03 0.02 -0.01 -0.08 -0.02 0.04 -0.02 0.01 -0.01 0.04 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.04 -0.01 -0.00 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.02 -0.06 -0.01 -0.01 0.06 0.00 0.00 -0.00 0.00 -0.01 0.04 0.00 -0.01 -0.06 -0.01 0.36 0.06 -0.07 -0.32 -0.12 0.09 -0.13 0.06 0.26 0.03 0.09 -0.29 -0.30 -0.12 0.05 0.35 0.05 -0.04 0.05 0.11 -0.05 0.01 -0.01 0.00 -0.06 -0.02 -0.01 -0.05 0.16 0.03 -0.12 0.07 0.25 0.14 0.12 -0.30 -0.02 0.06 0.00 -0.00 -0.01 -0.00 -0.01 -0.05 -0.01 -0.01 -0.05 -0.00 0.00 -0.03 -0.00 0.08 -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 0.01 -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 -0.00 0.05 0.01 0.00 -0.04 0.00 0.00 -0.00 0.02 0.01 -0.10 -0.02 -0.01 0.10 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.07 0.04 -0.35 -0.06 -0.03 0.28 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.14 -0.05 0.61 0.14 0.05 -0.59 -0.00 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 0.00 0.01 0.09 0.01 0.01 -0.01 0.00 0.02 -0.09 0.00 -0.10 -0.04 -0.04 0.04 0.02 0.01 -0.02 0.01 -0.00 0.10 0.02 -0.23 0.03 0.02 0.25 0.05 -0.03 0.01 0.09 0.01 -0.20 0.01 0.01 0.00 0.01 -0.03 -0.00 -0.05 0.01 -0.01 0.02 0.00 0.00 -0.05 -0.05 -0.02 -0.04 0.00 0.20 -0.01 0.09 0.01 -0.03 0.00 -0.01 -0.01 0.05 0.00 -0.03 -0.09 -0.01 -0.06 -0.02 -0.16 0.05 0.02 -0.21 -0.03 -0.02 0.23 -0.11 -0.01 0.31 0.01 0.00 -0.15 -0.09 -0.01 -0.15 -0.17 -0.03 -0.06 0.06 -0.05 0.01 -0.02 -0.10 -0.01 0.01 -0.03 -0.13 -0.27 -0.10 0.23 -0.32 -0.07 0.31 0.01 0.10 0.01 -0.04 -0.03 -0.01 -0.01 -0.06 -0.02 -0.02 -0.07 0.00 0.01 -0.03 -0.00 0.04 0.02 0.01 0.00 -0.03 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 -0.00 0.03 0.00 0.01 0.02 0.04 0.00 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.00 -0.05 -0.06 -0.01 0.04 0.02 0.02 0.01 0.03 0.02 -0.05 -0.02 -0.00 -0.01 -0.00 0.01 0.00 0.02 -0.01 0.01 -0.12 0.02 -0.03 -0.00 0.11 0.01 -0.01 -0.01 0.05 -0.02 -0.16 -0.02 0.17 -0.02 0.04 0.00 -0.00 -0.00 0.01 0.02 0.00 0.05 0.02 -0.09 -0.03 -0.01 -0.02 -0.15 -0.03 0.08 -0.03 -0.01 0.02 -0.01 -0.02 -0.05 0.07 0.01 -0.04 0.05 0.04 -0.01 -0.42 0.38 -0.04 -0.30 0.49 -0.02 -0.01 0.02 -0.00 -0.07 -0.01 0.09 -0.04 0.00 0.03 -0.19 -0.20 -0.07 0.25 0.14 0.06 0.00 0.01 0.01 0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.05 -0.06 0.01 0.03 0.07 0.00 0.00 0.24 0.02 0.05 0.02 0.01 -0.05 -0.09 -0.01 -0.09 -0.10 -0.01 0.09 0.04 0.02 -0.06 -0.07 -0.02 0.00 0.02 0.07 0.18 0.04 -0.04 -0.01 -0.01 -0.00 -0.08 -0.04 0.09 0.01 0.02 0.00 0.03 -0.11 -0.00 -0.09 0.03 -0.03 -0.06 0.02 -0.01 -0.02 0.05 -0.00 0.03 0.03 -0.09 -0.01 -0.07 -0.01 0.08 -0.01 0.02 0.02 0.03 0.01 -0.07 -0.20 -0.03 -0.08 -0.05 0.19 0.10 0.02 0.00 0.38 0.09 -0.13 0.06 0.03 -0.02 -0.04 0.02 0.14 -0.24 -0.04 0.10 -0.18 -0.09 0.00 -0.22 0.22 -0.02 -0.17 0.25 -0.01 0.04 -0.04 -0.04 0.13 0.01 -0.19 0.06 -0.01 -0.04 -0.11 -0.09 -0.04 0.12 0.09 0.03 -0.01 -0.15 -0.05 -0.03 -0.16 0.02 0.05 0.03 0.01 0.05 0.07 0.02 0.00 0.01 0.00 -0.00 0.04 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.19 -0.05 0.09 0.04 0.01 -0.12 -0.01 0.00 -0.00 0.19 0.05 -0.09 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.13 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.03 -0.01 -0.36 -0.09 0.17 -0.33 -0.10 0.14 0.13 0.03 -0.17 0.08 0.02 -0.16 0.41 0.11 -0.18 0.39 0.10 -0.18 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.01 0.11 -0.08 -0.01 0.15 -0.08 -0.03 0.17 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 0.02 -0.00 -0.03 0.00 -0.01 -0.02 0.20 0.01 0.05 0.04 0.01 -0.04 0.06 -0.01 0.18 0.04 0.04 -0.00 0.04 0.00 -0.03 -0.11 -0.02 0.02 -0.01 -0.06 -0.22 -0.05 0.03 -0.21 0.04 -0.04 0.01 0.01 -0.02 -0.02 -0.04 -0.01 0.06 -0.06 0.01 0.10 -0.01 0.03 0.07 0.04 0.02 0.11 0.08 0.03 -0.01 -0.01 0.01 0.01 -0.09 -0.01 -0.06 -0.01 -0.01 0.05 -0.08 0.00 -0.06 -0.13 -0.03 0.12 0.05 -0.17 0.07 0.02 -0.09 -0.29 -0.07 0.07 -0.17 -0.07 0.07 0.01 -0.01 -0.04 0.07 0.01 -0.02 0.36 0.01 0.07 0.29 -0.23 0.03 0.15 0.03 0.04 -0.02 0.01 0.04 -0.01 0.01 0.03 0.01 0.01 -0.01 -0.10 -0.11 -0.03 -0.10 -0.12 -0.03 0.01 -0.10 -0.05 -0.01 -0.11 0.03 0.07 0.12 0.03 -0.26 0.21 -0.04 -0.01 -0.03 -0.00 -0.02 0.09 0.00 0.00 0.02 0.00 0.05 0.19 0.02 0.01 -0.00 0.00 -0.06 -0.08 -0.02 0.02 -0.02 0.00 0.02 -0.01 0.02 -0.01 0.01 -0.01 0.08 0.06 0.02 -0.02 0.01 -0.03 0.03 0.02 0.01 0.00 -0.04 -0.00 -0.03 -0.02 -0.01 -0.11 -0.06 -0.03 -0.07 -0.12 -0.03 0.02 -0.00 0.02 0.04 0.02 0.01 0.03 0.07 0.01 0.04 -0.12 -0.00 -0.02 -0.05 -0.01 0.02 0.02 -0.02 -0.03 0.00 0.08 -0.07 -0.03 -0.01 0.06 -0.01 0.00 -0.08 -0.03 -0.02 -0.01 -0.02 0.01 0.10 -0.02 0.02 -0.26 0.12 -0.04 0.15 -0.41 -0.00 0.02 0.02 -0.08 -0.07 -0.02 0.06 -0.05 0.01 -0.00 0.39 0.07 0.09 0.20 0.52 0.10 -0.01 0.02 -0.02 -0.02 0.02 0.02 0.02 0.04 0.01 -0.18 -0.01 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.11 -0.03 -0.16 0.01 0.00 0.13 0.01 0.01 0.00 0.10 0.03 0.16 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 -0.01 -0.03 -0.00 -0.09 -0.03 -0.09 0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.20 0.00 0.01 -0.21 0.07 -0.00 0.07 0.06 0.03 0.08 0.29 0.07 0.06 0.28 0.09 0.05 0.01 -0.01 -0.02 -0.09 0.07 -0.01 0.06 -0.11 0.00 -0.17 -0.04 0.45 0.32 0.15 -0.17 0.35 0.02 -0.16 0.11 0.02 0.03 0.05 0.13 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.03 -0.00 -0.02 0.06 0.00 -0.01 0.01 -0.00 0.12 0.13 0.04 -0.07 -0.01 -0.02 -0.09 -0.02 -0.02 0.03 0.01 0.01 -0.01 -0.03 -0.02 0.06 0.04 0.02 0.09 -0.01 0.02 0.01 0.02 0.03 -0.03 -0.02 -0.01 0.03 0.02 0.01 -0.05 -0.02 -0.01 0.08 -0.03 0.02 -0.01 0.05 0.00 -0.01 -0.02 -0.02 -0.06 0.02 -0.01 -0.00 -0.05 -0.00 0.03 -0.12 -0.00 -0.00 -0.03 -0.00 -0.01 0.01 -0.07 -0.05 0.01 0.07 -0.01 -0.03 -0.02 0.17 0.03 0.03 -0.01 -0.02 -0.01 0.07 0.01 0.05 -0.08 -0.01 -0.03 0.30 -0.29 0.04 -0.32 0.43 -0.03 -0.03 0.02 0.06 0.03 0.03 0.02 0.07 0.02 -0.07 -0.34 -0.02 -0.08 -0.14 -0.42 -0.07 -0.02 0.06 -0.01 -0.02 0.06 0.01 0.01 0.01 0.00 -0.13 0.00 -0.03 -0.00 -0.00 -0.00 0.02 0.00 -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 -0.01 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 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.25 0.60 -0.06 -0.17 -0.60 -0.26 0.07 0.04 -0.30 -0.00 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 -0.00 0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.03 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.06 0.02 0.02 -0.04 -0.04 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.02 0.00 0.01 0.02 -0.02 -0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.01 0.03 -0.01 0.01 -0.25 0.31 -0.02 -0.20 0.23 -0.02 -0.00 0.01 -0.00 -0.01 0.00 0.02 0.00 0.00 -0.01 0.62 0.11 0.15 -0.21 -0.50 -0.09 0.01 -0.03 -0.00 0.01 -0.02 0.01 0.01 0.03 0.01 -0.10 0.07 -0.02 -0.00 0.04 -0.00 0.01 -0.02 0.00 0.01 -0.00 0.00 -0.01 -0.03 -0.00 -0.03 -0.09 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.04 -0.14 0.01 -0.01 0.14 -0.00 -0.03 -0.01 -0.01 -0.04 0.13 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.03 0.00 0.01 -0.00 0.01 0.00 0.01 0.00 0.00 0.02 -0.09 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.02 0.05 -0.00 -0.01 0.01 -0.00 -0.07 0.07 -0.31 0.02 0.11 0.33 -0.17 -0.14 -0.25 0.27 -0.03 0.24 -0.15 -0.13 -0.23 0.18 -0.03 0.24 0.06 -0.12 0.02 -0.01 0.03 -0.00 0.06 -0.07 0.01 -0.05 0.17 -0.01 -0.11 0.06 0.27 0.07 0.09 -0.27 -0.05 -0.02 -0.01 0.03 0.11 0.02 0.02 -0.05 -0.00 0.02 -0.05 0.00 0.00 0.03 0.01 -0.06 0.06 -0.01 0.00 0.02 -0.00 -0.01 0.04 0.00 -0.04 -0.01 -0.01 -0.07 -0.01 -0.02 0.04 -0.01 0.01 -0.00 0.01 0.00 0.05 -0.00 0.01 0.01 -0.02 0.00 -0.03 0.01 -0.00 0.03 0.01 0.01 -0.01 0.02 -0.00 -0.04 0.15 0.00 -0.09 0.00 -0.02 0.02 0.00 0.01 -0.02 -0.04 -0.01 -0.00 0.02 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.04 -0.04 0.00 0.06 -0.09 0.01 -0.01 -0.02 -0.00 -0.01 0.01 -0.05 0.03 0.02 0.03 -0.02 -0.01 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 -0.05 0.02 -0.01 0.04 0.02 -0.01 0.01 0.02 -0.09 -0.00 0.09 -0.08 0.01 -0.01 0.03 -0.01 -0.02 0.01 0.05 0.00 0.01 -0.04 0.07 0.03 0.02 -0.05 -0.29 -0.04 -0.00 0.05 -0.01 -0.01 0.05 0.02 0.02 0.04 0.01 0.73 -0.49 0.13 -0.00 -0.02 0.00 0.10 -0.02 0.02 -0.03 -0.00 -0.01 0.00 0.02 0.00 -0.01 0.01 -0.00 -0.02 -0.01 -0.00 0.02 -0.02 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 0.01 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 -0.01 0.01 -0.00 -0.14 0.05 -0.03 0.00 -0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.02 0.00 0.01 -0.02 0.00 0.01 0.02 -0.01 0.00 -0.01 -0.04 0.02 -0.01 0.02 -0.04 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.02 -0.00 -0.01 0.02 -0.04 -0.00 -0.01 0.01 0.00 0.00 0.24 -0.43 -0.09 0.20 -0.41 0.13 0.20 0.65 0.11 0.01 -0.03 -0.00 0.02 0.10 -0.00 0.02 -0.05 0.00 0.02 -0.01 0.00 -0.04 0.08 -0.00 0.11 -0.08 0.02 0.07 -0.06 0.01 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.07 -0.04 0.01 0.09 0.03 0.02 -0.00 -0.01 -0.00 0.06 0.08 0.02 -0.04 -0.12 -0.02 -0.16 0.00 -0.03 -0.01 -0.05 -0.01 -0.06 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.02 -0.00 0.01 -0.02 0.00 -0.06 0.12 -0.00 0.01 0.02 0.00 0.06 0.02 -0.05 0.01 -0.01 -0.02 0.08 0.02 -0.02 -0.06 -0.04 0.01 0.03 0.01 -0.00 0.01 0.00 -0.02 0.65 -0.19 0.16 0.19 -0.30 0.01 -0.31 0.29 -0.04 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 -0.10 0.01 -0.02 -0.00 -0.05 -0.01 0.01 -0.07 0.01 0.02 -0.07 -0.01 -0.02 -0.03 -0.01 -0.09 0.04 -0.02 0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.01 -0.02 -0.06 -0.00 -0.02 0.01 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.07 0.00 -0.02 -0.01 -0.01 0.02 -0.09 0.00 -0.02 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.02 0.08 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.02 0.00 0.00 -0.00 0.00 0.36 0.09 -0.18 -0.33 -0.09 0.18 -0.25 -0.10 -0.03 0.32 0.04 0.02 -0.20 -0.00 0.29 0.18 0.08 -0.29 0.16 -0.11 0.03 -0.04 0.06 -0.00 0.10 -0.09 0.01 0.05 -0.16 -0.00 0.07 -0.05 -0.23 -0.05 -0.07 0.23 0.01 -0.00 0.00 -0.01 -0.05 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.07 -0.06 0.01 -0.03 -0.09 -0.00 -0.01 0.00 -0.00 0.04 -0.00 0.01 -0.06 0.07 -0.01 -0.07 0.05 -0.01 0.05 -0.09 0.00 -0.01 -0.12 -0.01 0.01 0.00 -0.01 0.04 0.04 -0.02 -0.01 0.07 0.00 0.01 -0.01 0.00 0.08 0.12 0.03 -0.03 -0.05 -0.01 0.19 0.00 0.04 -0.08 -0.00 -0.02 -0.05 0.02 -0.01 -0.01 0.02 -0.01 0.04 -0.02 0.01 -0.00 -0.06 -0.01 -0.05 0.14 -0.00 0.02 -0.00 0.01 -0.03 -0.01 0.03 -0.11 -0.02 0.07 -0.23 -0.06 0.05 0.05 0.02 0.02 -0.10 -0.02 0.08 0.01 0.01 -0.04 -0.48 0.15 -0.12 0.31 -0.49 0.02 -0.17 0.16 -0.02 -0.00 -0.03 0.03 0.02 0.00 -0.05 0.00 -0.02 0.05 0.15 -0.01 0.03 0.03 0.02 0.01 -0.04 -0.03 0.03 -0.03 -0.02 -0.05 -0.06 -0.17 -0.03 -0.08 -0.02 -0.02 0.01 0.01 0.00 0.01 -0.02 0.00 0.05 -0.00 0.01 0.24 0.01 0.06 -0.04 0.00 -0.01 -0.13 -0.05 -0.03 -0.00 -0.10 -0.01 -0.00 0.02 -0.00 0.03 -0.04 0.01 -0.15 0.03 -0.03 -0.00 0.03 0.00 -0.08 0.11 -0.01 0.08 0.00 0.02 -0.13 -0.02 -0.03 -0.06 0.05 -0.01 -0.01 0.10 0.01 0.01 -0.04 -0.00 0.07 -0.04 0.01 0.03 -0.07 0.00 -0.06 0.15 -0.00 0.01 0.01 0.00 -0.15 -0.05 0.12 0.11 0.02 -0.10 0.15 0.05 0.05 -0.06 0.01 -0.07 0.13 0.02 -0.12 -0.15 -0.05 0.14 0.22 -0.04 0.04 0.03 -0.07 0.00 0.39 -0.37 0.05 -0.02 0.06 0.01 -0.02 0.02 0.09 0.03 0.03 -0.10 0.19 -0.03 0.04 -0.04 -0.29 -0.04 -0.02 -0.07 0.02 -0.00 -0.06 -0.04 -0.05 -0.11 -0.02 0.14 -0.25 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 -0.01 0.01 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.09 -0.02 0.05 -0.01 0.00 0.05 -0.01 0.01 -0.00 -0.08 -0.02 -0.01 0.01 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 0.04 0.01 0.03 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.46 0.11 -0.22 0.44 0.12 -0.22 0.22 0.03 -0.10 0.23 0.08 -0.10 0.30 0.09 -0.19 0.27 0.06 -0.17 -0.07 0.02 -0.03 0.04 -0.06 0.00 -0.02 0.02 -0.00 0.07 0.02 -0.17 -0.08 -0.08 0.01 -0.11 0.03 -0.01 0.03 -0.00 0.01 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.02 0.05 0.00 0.00 -0.01 -0.00 -0.06 -0.00 -0.01 0.12 -0.12 0.02 0.00 -0.01 0.00 0.04 -0.03 0.01 -0.01 0.17 0.01 0.02 -0.01 -0.01 -0.00 0.01 0.00 -0.13 0.10 -0.02 0.01 -0.00 0.00 0.10 0.02 0.02 -0.04 -0.01 -0.01 -0.05 -0.03 -0.01 -0.10 0.09 -0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.04 -0.06 0.00 -0.04 -0.05 -0.01 0.06 -0.13 0.00 -0.02 0.00 -0.00 -0.03 -0.00 -0.02 -0.09 -0.02 0.08 0.07 0.01 -0.05 -0.03 -0.02 0.04 -0.10 -0.03 0.06 0.02 0.01 -0.01 -0.08 0.01 -0.01 0.34 -0.46 0.03 -0.22 0.26 -0.02 -0.01 -0.02 0.02 0.02 0.01 -0.02 0.01 -0.01 0.02 0.46 -0.00 0.11 0.08 0.26 0.04 0.04 0.06 -0.03 0.02 0.06 0.05 0.06 0.14 0.02 -0.04 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.06 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 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 -0.36 -0.07 0.05 0.37 0.12 -0.07 0.14 0.04 -0.02 -0.11 -0.02 0.01 -0.50 -0.14 0.18 0.53 0.12 -0.19 -0.03 0.03 -0.00 -0.01 0.02 -0.00 0.02 -0.02 0.00 0.01 -0.04 -0.00 0.05 -0.01 -0.12 -0.04 -0.03 0.11 -0.02 -0.00 -0.00 -0.01 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.04 -0.00 -0.01 0.02 0.00 0.01 -0.00 0.00 -0.01 0.05 0.00 0.02 -0.02 -0.00 0.00 0.02 0.00 -0.01 0.02 -0.00 0.00 -0.02 -0.00 -0.01 0.00 -0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.25 -0.08 0.24 0.26 0.05 -0.24 -0.50 -0.12 0.28 0.51 0.13 -0.27 -0.00 -0.00 -0.03 -0.00 -0.00 0.04 0.14 -0.09 0.01 0.03 -0.04 0.00 -0.05 0.06 -0.01 -0.01 0.03 0.00 0.00 0.01 0.02 -0.01 0.00 -0.02 0.07 0.01 0.02 0.02 0.06 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.01 -0.01 0.02 -0.00 -0.09 0.11 -0.01 0.05 -0.12 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.03 0.16 0.02 -0.00 -0.00 0.00 -0.07 -0.10 -0.02 -0.03 0.01 -0.01 -0.02 -0.00 -0.00 0.04 -0.03 0.01 0.13 -0.14 0.02 -0.00 0.00 0.00 -0.15 -0.05 -0.04 0.00 0.10 0.01 -0.03 0.09 0.00 0.01 0.00 0.00 0.06 0.02 -0.06 -0.05 -0.01 0.07 0.17 0.04 -0.09 -0.18 -0.04 0.08 -0.01 -0.00 0.01 0.02 0.00 -0.02 0.03 0.01 0.01 0.17 -0.18 0.02 -0.25 0.32 -0.03 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.48 0.05 0.11 0.06 0.25 0.04 -0.02 -0.06 0.02 -0.00 -0.06 -0.03 -0.04 -0.08 -0.01 0.37 -0.20 0.07 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.01 0.00 0.05 0.01 -0.06 0.06 0.01 -0.04 -0.00 0.00 -0.00 -0.12 -0.03 0.07 -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 0.03 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 -0.19 -0.07 0.10 -0.20 -0.04 0.09 -0.32 -0.04 0.19 -0.31 -0.12 0.19 0.43 0.10 -0.22 0.43 0.12 -0.22 0.02 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 0.06 0.01 -0.18 0.02 -0.10 -0.11 -0.04 0.09 -0.12 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 0.01 0.01 0.00 -0.01 0.02 -0.00 0.02 0.01 0.00 -0.12 -0.06 -0.03 0.01 -0.01 0.01 -0.20 0.03 -0.04 -0.00 -0.11 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.10 -0.12 0.01 -0.00 -0.00 0.00 0.16 -0.03 0.03 0.17 0.23 0.06 -0.03 0.03 -0.01 -0.08 0.09 -0.01 -0.03 0.04 -0.00 0.00 0.00 -0.00 0.08 0.06 0.02 -0.10 -0.18 -0.04 0.02 -0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.05 0.01 -0.01 -0.13 -0.03 0.02 -0.00 -0.00 -0.00 0.02 0.01 -0.01 0.33 -0.09 0.08 0.14 -0.16 0.01 -0.18 0.23 -0.02 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.03 0.06 0.01 0.18 0.57 0.09 -0.02 0.02 0.00 -0.02 0.02 -0.01 0.01 -0.00 0.00 0.15 -0.21 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 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.03 -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 0.08 0.02 -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 -0.03 -0.00 -0.00 -0.03 -0.01 -0.00 -0.02 -0.00 0.01 -0.03 -0.01 0.02 0.10 0.02 -0.04 0.10 0.03 -0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.00 0.55 -0.43 0.08 0.36 -0.33 -0.27 0.37 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 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.01 -0.07 -0.12 -0.03 0.00 -0.01 0.01 -0.01 -0.13 -0.01 -0.05 0.03 -0.01 -0.09 -0.02 0.03 0.08 0.02 -0.05 0.03 0.12 0.02 0.04 0.01 -0.03 -0.05 0.12 -0.00 0.18 0.12 0.05 -0.00 -0.01 0.00 0.03 -0.07 0.00 -0.02 -0.02 -0.01 -0.01 -0.00 -0.00 -0.10 -0.03 -0.03 0.08 0.07 0.02 -0.01 -0.06 -0.01 -0.00 -0.00 -0.00 0.25 0.05 -0.11 0.25 0.08 -0.12 -0.35 -0.02 0.24 -0.34 -0.15 0.24 -0.12 -0.03 0.05 -0.12 -0.03 0.05 0.08 -0.03 0.03 0.04 -0.09 -0.00 0.03 -0.09 -0.00 -0.01 -0.00 0.01 0.02 0.03 0.02 0.03 -0.02 0.02 0.16 0.00 0.04 -0.03 -0.25 -0.03 0.01 0.04 -0.01 0.00 0.03 0.02 0.02 0.04 0.01 -0.33 0.07 -0.07 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.04 -0.06 -0.01 0.00 -0.00 -0.01 -0.01 -0.06 -0.01 -0.02 0.00 -0.01 0.11 0.03 -0.04 -0.11 -0.02 0.07 0.02 0.06 0.01 -0.05 -0.01 0.03 -0.02 0.06 -0.00 0.08 0.06 0.02 0.01 0.02 0.00 0.01 -0.04 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.01 -0.05 -0.01 -0.01 0.04 0.03 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.30 -0.06 0.15 -0.30 -0.10 0.15 0.41 0.00 -0.31 0.42 0.20 -0.33 0.14 0.04 -0.06 0.13 0.03 -0.06 -0.03 -0.00 -0.02 0.02 -0.04 -0.00 0.01 -0.03 -0.00 0.01 0.00 -0.04 0.01 -0.04 -0.05 -0.01 0.04 -0.05 0.07 0.00 0.02 -0.01 -0.11 -0.01 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.15 0.03 -0.03 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 -0.00 -0.00 -0.02 -0.01 -0.04 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.04 -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 -0.00 -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 0.21 -0.22 0.31 0.08 0.30 0.30 -0.05 -0.17 -0.17 -0.15 0.12 -0.17 -0.05 -0.29 -0.29 -0.18 0.21 -0.30 0.05 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.00 -0.13 0.07 0.16 0.15 0.15 -0.10 0.15 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.05 -0.01 -0.04 0.09 0.00 0.06 0.09 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.04 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -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 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -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 0.05 0.01 -0.00 -0.08 0.02 -0.03 0.03 -0.05 -0.01 -0.05 -0.04 0.02 0.01 0.00 -0.00 -0.01 0.01 0.01 0.06 0.06 0.04 -0.04 0.07 0.04 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.00 0.03 -0.02 -0.04 -0.04 -0.04 0.02 -0.04 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.20 -0.04 -0.30 0.58 -0.03 0.39 0.52 -0.25 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -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 -0.01 -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 0.01 0.03 0.00 0.01 -0.04 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.02 0.02 0.01 -0.02 0.02 0.03 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 0.02 -0.01 -0.02 -0.02 -0.02 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.34 0.56 -0.01 0.18 -0.12 0.12 0.01 0.20 0.68 -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 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.03 -0.03 -0.00 -0.04 -0.00 -0.00 -0.00 -0.01 -0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.00 0.01 -0.00 0.00 0.00 -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 -0.00 0.00 -0.01 -0.00 -0.14 0.13 -0.18 -0.06 -0.19 -0.17 0.12 0.29 0.26 0.26 -0.20 0.26 -0.00 -0.19 -0.23 -0.10 0.15 -0.23 -0.05 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.00 0.04 -0.03 -0.23 0.10 0.26 0.23 0.26 -0.15 0.24 0.00 0.01 0.00 0.01 0.02 0.00 -0.03 0.04 0.00 -0.02 0.02 -0.01 0.03 0.05 0.03 -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 -0.00 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 -0.01 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 -0.01 0.02 0.00 -0.05 -0.02 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.58 0.27 -0.26 0.37 0.23 0.52 -0.11 -0.18 -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 0.01 -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 0.01 -0.05 0.00 -0.00 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 -0.01 0.00 0.01 0.01 0.01 0.01 -0.01 0.02 -0.01 -0.01 0.03 0.00 0.01 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.18 0.68 -0.02 0.46 0.18 -0.08 -0.48 -0.09 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 0.01 -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 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.03 0.03 0.01 0.03 0.02 0.00 0.01 -0.03 -0.01 -0.03 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.03 -0.01 -0.02 0.00 -0.01 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.12 0.13 -0.19 -0.03 -0.18 -0.18 -0.12 -0.28 -0.25 -0.26 0.19 -0.25 0.07 0.18 0.14 0.16 -0.12 0.15 0.05 -0.01 0.01 0.04 -0.06 0.00 0.04 -0.06 0.00 0.02 0.01 -0.26 0.14 0.30 0.25 0.26 -0.17 0.26 0.02 -0.01 0.00 -0.01 -0.05 -0.01 0.00 -0.01 0.00 0.00 -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 0.05 -0.00 0.01 0.00 0.00 0.00 -0.02 -0.05 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.17 -0.00 -0.04 -0.01 -0.00 -0.02 0.06 0.17 0.03 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.11 -0.14 0.01 0.09 -0.12 0.01 -0.01 -0.00 -0.01 0.03 0.08 0.01 -0.08 -0.03 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.01 0.01 -0.06 -0.10 -0.08 -0.08 0.06 -0.08 0.03 0.10 0.09 0.08 -0.07 0.09 -0.05 0.01 -0.01 -0.35 0.41 -0.04 -0.33 0.41 -0.04 0.01 0.00 -0.08 0.05 0.10 0.09 0.09 -0.06 0.09 -0.26 0.06 -0.05 0.02 0.28 0.03 -0.01 0.02 -0.00 -0.01 0.02 0.00 0.01 0.02 0.01 0.04 -0.10 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 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.05 -0.03 -0.01 -0.02 0.01 -0.01 0.00 -0.03 -0.01 -0.05 -0.01 -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 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.18 -0.21 0.30 0.05 0.29 0.29 0.08 0.20 0.18 0.19 -0.14 0.18 0.09 0.30 0.26 0.22 -0.21 0.28 -0.04 0.01 -0.01 0.03 -0.02 0.00 0.02 -0.02 0.00 0.01 0.00 -0.14 0.08 0.18 0.16 0.15 -0.11 0.16 0.04 0.00 0.01 0.01 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 0.01 0.02 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.05 -0.00 -0.01 0.00 -0.00 -0.05 0.03 -0.01 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.14 0.01 -0.00 -0.00 -0.00 0.13 -0.08 0.02 -0.02 0.06 0.00 -0.01 -0.01 -0.00 -0.11 -0.04 -0.03 -0.05 -0.10 -0.02 -0.00 -0.00 -0.00 0.21 -0.05 0.04 -0.03 0.19 0.01 0.03 0.01 0.01 -0.00 0.00 0.00 0.01 -0.02 0.03 0.00 0.02 0.03 0.05 0.07 0.05 0.05 -0.05 0.05 0.01 0.02 0.02 0.02 -0.01 0.02 0.05 -0.02 0.01 -0.09 -0.10 -0.03 -0.14 -0.03 -0.03 0.00 -0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 0.01 -0.61 -0.19 -0.15 -0.30 -0.47 -0.11 0.02 -0.01 -0.00 0.01 -0.01 0.01 -0.02 -0.04 -0.01 0.08 -0.06 0.01 -0.02 -0.03 -0.00 -0.02 0.01 -0.00 -0.07 -0.02 -0.02 0.01 -0.00 0.00 -0.17 0.04 -0.04 0.04 -0.02 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.02 -0.03 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.04 0.01 -0.01 0.11 0.04 0.03 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.00 0.00 0.13 0.02 0.03 0.00 0.01 0.00 -0.02 -0.01 0.01 -0.01 -0.00 0.01 0.22 0.11 0.04 -0.09 -0.07 0.05 -0.00 0.01 0.00 0.01 -0.00 0.00 0.85 -0.19 0.18 0.00 0.01 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 0.03 0.01 0.01 0.01 0.00 0.00 0.02 -0.06 0.01 0.02 -0.06 -0.01 -0.05 -0.09 -0.02 -0.11 0.07 -0.02 0.02 0.05 0.00 -0.04 0.03 -0.01 -0.17 -0.05 -0.04 0.06 -0.02 0.01 0.12 -0.03 0.03 0.08 -0.07 0.01 0.04 -0.20 -0.01 -0.01 -0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.03 -0.03 0.00 -0.17 0.23 -0.02 -0.14 -0.04 -0.03 0.05 -0.04 0.01 -0.05 0.06 -0.01 -0.00 -0.00 -0.00 -0.07 0.01 -0.02 0.03 -0.03 0.00 0.31 0.13 0.08 0.01 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.12 -0.06 -0.01 0.05 0.03 -0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.52 0.11 -0.11 -0.03 0.06 -0.00 0.07 -0.09 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.09 0.04 0.02 0.05 0.02 0.01 0.04 -0.06 0.01 0.04 -0.05 -0.00 -0.08 -0.16 -0.03 -0.43 0.24 -0.08 -0.02 -0.12 0.00 -0.01 -0.03 -0.01 -0.19 -0.07 -0.05 -0.04 0.07 -0.00 0.09 -0.07 0.02 -0.15 0.05 -0.03 -0.13 0.11 -0.02 -0.01 -0.00 -0.00 -0.00 0.02 0.01 -0.04 -0.18 -0.02 0.00 -0.00 0.00 0.07 0.10 0.02 0.30 -0.26 0.05 -0.03 0.20 -0.02 -0.02 0.12 0.01 0.01 -0.13 -0.01 -0.00 -0.00 -0.00 -0.06 -0.08 -0.02 0.06 0.17 0.03 0.28 0.16 0.08 0.01 0.03 0.01 0.02 0.00 -0.01 0.00 0.01 -0.00 -0.17 -0.11 -0.04 0.01 0.06 -0.04 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.37 0.08 -0.05 0.15 -0.06 0.03 -0.15 0.05 -0.03 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 -0.07 0.02 -0.09 -0.20 -0.04 0.01 -0.09 0.03 0.03 -0.08 -0.03 -0.07 -0.13 -0.03 0.21 -0.19 0.03 0.00 0.03 -0.00 -0.01 -0.02 -0.00 -0.11 -0.04 -0.03 -0.04 -0.02 -0.01 -0.01 0.01 -0.00 -0.06 0.06 -0.01 -0.09 0.10 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.06 0.41 0.05 -0.00 -0.00 -0.00 -0.08 -0.18 -0.03 0.20 -0.23 0.03 0.04 -0.06 0.01 0.04 -0.27 -0.01 -0.03 0.21 0.01 0.00 0.00 0.00 0.10 0.13 0.04 -0.09 -0.27 -0.04 0.16 0.10 0.04 0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 0.04 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.16 0.06 -0.04 -0.27 0.07 -0.06 0.23 -0.10 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.10 -0.04 0.13 0.30 0.05 0.01 -0.05 0.02 0.02 -0.05 -0.02 -0.04 -0.07 -0.02 0.12 -0.07 0.02 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.04 0.01 0.01 -0.00 0.02 0.00 -0.03 0.02 -0.01 -0.09 0.07 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.18 0.02 -0.04 -0.00 0.00 -0.00 0.45 -0.11 0.09 -0.02 -0.04 -0.01 0.04 -0.04 0.01 0.19 -0.11 0.03 -0.29 0.15 -0.05 0.00 0.00 0.00 -0.26 -0.02 -0.06 0.14 0.03 0.04 -0.06 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.02 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.08 -0.01 0.01 -0.08 0.24 0.00 0.07 -0.34 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.07 0.07 0.07 -0.20 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.00 0.01 0.02 0.01 0.31 -0.19 0.06 -0.04 -0.34 0.00 0.00 0.01 0.00 0.05 0.02 0.01 0.07 -0.10 0.01 0.09 -0.15 0.02 0.05 -0.01 0.01 0.05 -0.00 0.01 -0.02 -0.00 -0.01 0.03 0.03 0.01 -0.00 0.16 0.01 0.00 -0.00 0.01 0.02 -0.07 -0.00 -0.13 0.06 -0.03 -0.10 0.68 -0.04 0.01 -0.08 -0.00 -0.04 0.07 -0.00 -0.00 -0.00 -0.00 0.02 0.03 0.01 -0.01 -0.07 -0.01 -0.08 -0.07 -0.03 -0.00 -0.01 -0.00 0.03 -0.01 -0.01 0.01 0.02 -0.01 -0.27 -0.21 -0.05 -0.12 0.09 -0.05 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.22 -0.17 0.13 -0.03 -0.03 -0.01 0.08 -0.07 0.01 -0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.02 -0.01 0.03 0.04 0.01 -0.00 0.02 -0.01 -0.01 0.02 0.01 0.02 0.03 0.01 -0.04 0.06 -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 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -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 0.01 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 -0.17 -0.10 -0.08 0.12 -0.09 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.30 -0.48 0.36 0.01 0.57 0.33 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.17 -0.05 -0.04 0.04 -0.06 0.05 0.00 0.07 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 0.01 0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 0.02 0.00 -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 -0.17 -0.10 -0.07 0.12 -0.09 0.01 -0.01 0.01 0.00 0.02 0.01 -0.09 0.14 -0.11 -0.00 -0.14 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.43 -0.12 -0.09 0.25 -0.41 0.32 0.00 0.49 0.29 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -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 -0.06 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 0.00 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 0.02 0.62 0.36 0.26 -0.41 0.30 -0.01 0.02 -0.02 -0.00 -0.05 -0.03 0.08 -0.13 0.10 0.00 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.17 -0.05 -0.03 0.08 -0.13 0.10 0.00 0.17 0.10 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -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 -0.01 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 -0.01 -0.18 -0.12 0.17 -0.26 0.20 -0.02 0.03 -0.02 0.00 0.02 0.01 -0.27 0.41 -0.34 0.02 0.54 0.33 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.07 -0.12 0.09 -0.00 -0.13 -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 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.04 -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 0.20 0.09 0.60 0.44 0.17 -0.42 -0.37 0.21 -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 -0.00 -0.00 0.02 -0.08 0.01 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 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 -0.01 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 0.03 0.48 0.29 -0.31 0.46 -0.36 0.07 -0.11 0.08 -0.01 -0.09 -0.05 -0.12 0.17 -0.14 0.01 0.21 0.13 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.09 -0.14 0.11 -0.00 -0.17 -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 -0.03 -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 0.03 0.02 0.03 -0.04 0.03 0.28 -0.50 0.35 0.02 0.62 0.38 0.01 -0.01 0.01 0.00 0.01 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.01 0.02 -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 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.03 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 0.02 -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 0.01 0.09 0.06 -0.06 0.08 -0.07 0.02 -0.03 0.02 -0.00 -0.03 -0.02 -0.10 0.16 -0.13 0.01 0.20 0.12 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.28 0.46 -0.37 0.01 0.55 0.35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 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 -0.08 -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 0.01 -0.01 0.01 0.00 0.02 0.01 0.03 -0.05 0.04 0.00 0.06 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.81 0.22 0.14 0.14 -0.26 0.19 -0.02 0.31 0.18 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -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 0.02 -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 0.11 0.07 -0.06 0.10 -0.08 -0.30 0.52 -0.39 0.02 0.56 0.36 -0.02 0.02 -0.02 0.00 0.03 0.02 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 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.09 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 0.24 0.10 0.66 -0.50 -0.19 0.46 0.00 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 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.09 0.03 -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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.08 0.04 0.28 0.20 0.08 -0.20 0.77 -0.45 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 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.06 -0.00 -0.05 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 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.04 -0.01 -0.15 -0.12 -0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.12 0.69 0.03 0.61 -0.26 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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.00 -0.00 0.00 0.01 -0.06 -0.00 0.05 -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 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.04 -0.01 0.32 0.27 0.10 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.11 0.67 0.03 -0.54 0.22 -0.10 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.05 -0.02 0.00 0.00 -0.00 -0.00 0.02 0.00 -0.04 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 -0.00 0.00 -0.00 -0.00 -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 0.65 0.55 0.19 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.17 -0.01 0.40 -0.17 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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.06 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.74 0.62 0.22 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.08 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 -0.02 -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 0.01 0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.20 0.97 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 -0.04 -0.06 -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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.52 0.83 0.19 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 0.99976 0.02136 -0.00543 -0.02138 0.99977 -0.00276 0.00537 0.00288 0.99998 asymmetric 1 0.01467 0.01027 0.00631 0.30577 0.21390 0.13153 830804.5 20.86 37.46 65.87 77.70 88.39 107.11 116.05 137.38 175.17 184.53 243.89 253.47 296.34 301.69 351.93 366.30 389.76 417.22 438.20 471.76 497.79 569.56 595.58 617.61 624.15 710.35 794.23 822.25 847.74 914.60 935.09 955.64 1043.43 1051.01 1069.85 1078.65 1088.22 1089.76 1105.67 1137.76 1140.34 1215.37 1247.52 1284.89 1312.48 1348.97 1372.48 1372.83 1404.93 1429.28 1453.60 1488.63 1509.71 1528.25 1576.86 1609.06 1626.26 1652.77 1683.74 1690.49 1704.83 1728.70 1735.09 1757.03 1816.40 1825.98 1845.26 1867.73 1882.68 1908.59 1934.77 1943.98 1985.10 1993.77 2019.19 2026.78 2029.27 2111.42 2113.95 2118.27 2124.40 2128.33 2130.78 2142.27 2146.72 2155.82 2167.46 2247.03 2291.44 2344.43 2355.74 2386.69 2431.29 4325.85 4336.72 4341.93 4359.47 4389.83 4396.81 4411.12 4425.28 4431.09 4478.54 4502.44 4546.98 4575.87 4594.65 4613.14 4687.38 4868.99 5119.88 0.316437 0.336688 0.337632 0.264663 -989.096723 -989.076472 -989.075528 -989.148497 211.275 75.052 153.576 0.000 0.000 0.000 0.889 2.981 42.893 0.889 2.981 34.879 209.497 69.090 75.804 1 0.593 1.986 7.273 2 0.593 1.985 6.111 3 0.595 1.979 4.992 4 0.596 1.976 4.665 5 0.597 1.973 4.411 6 0.599 1.966 4.032 7 0.600 1.962 3.875 8 0.603 1.952 3.544 9 0.609 1.931 3.072 10 0.611 1.925 2.972 11 0.625 1.880 2.441 12 0.628 1.872 2.369 13 0.640 1.831 2.079 14 0.642 1.826 2.046 15 0.660 1.772 1.769 16 0.665 1.755 1.699 17 0.675 1.727 1.590 18 0.686 1.692 1.474 19 0.695 1.665 1.392 20 0.711 1.620 1.270 21 0.724 1.583 1.184 22 0.763 1.479 0.978 23 0.778 1.440 0.913 24 0.791 1.407 0.861 25 0.795 1.397 0.846 26 0.849 1.264 0.674 27 0.907 1.135 0.540 28 0.928 1.093 0.501 29 0.946 1.055 0.469 0.651874e+24 23.814164 54.834138 0.358628e+09 8.554645 19.697797 0.100000e+01 0.000000 0.000000 0.194250e+09 8.288361 19.084655 0.935747e+07 6.971158 16.051686 er ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3987 2.1627 0.3832 2.6039 -102.8214 -122.1938 -127.1561 -10.5056 4.0163 -1.7614 14.5690 -4.8034 -9.7657 -10.5056 4.0163 -1.7614 46.8084 107.8807 -5.8210 4.1222 -20.5653 3.8881 -9.0395 20.3098 1.2433 -5.1727 -5959.7353 -3458.2755 -402.5462 -92.5050 167.8750 -215.6762 -9.7876 12.4069 15.7758 -1753.7819 -1196.0557 -775.1029 -17.1886 -12.9750 31.8967 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4131597 2.951E-9 4.506E-6 0.3164367 0.3366878 -989.0764719 -989.0755277 -989.1484965 13.5632068,-6.5963627,-6.9668441,-2.8612815,4.0686159,-0.5386452 C01 [X(C14H18N4O3)] -0.0231096 1.0167723 -0.1231996 -1.1833894 -0.3079793 -0.1079691 -0.5245717 -2.0132478 0.0076168 -0.1173419 0.0332439 -0.6094092 -2.3010181 -1.0286359 -0.2118103 -0.7403319 -1.3261013 -0.0059739 -0.2536942 -0.0597496 -0.4738444 -1.0714338 0.5805315 -0.1977092 -0.1049913 -1.9893548 0.204619 -0.087068 0.3553381 -0.6209791 -1.493159 0.4322439 -0.3020939 0.1279232 -2.2088336 0.2878298 -0.2744678 0.3656677 -0.2663089 -1.7902195 0.1192624 -0.2090557 0.057642 -1.0530562 -0.0395279 -0.5091255 -0.028876 -0.717923 -1.8917495 -0.3005027 -0.2526622 0.2553095 -0.7309851 0.1044512 -0.3602417 -0.0044585 -0.3916684 -2.649686 -1.5868311 -0.1891527 -1.7177226 -2.9078829 0.0224164 -0.1593719 0.105438 -0.5447213 0.0573939 0.1417528 0.0106178 0.2101087 0.1145493 0.006847 -0.0382555 -0.0462671 0.0228178 0.6689043 -0.2377907 0.0003563 -0.3904253 0.5229378 -0.030442 0.1891 -0.022339 0.4170919 1.1226482 -0.0846035 0.2014924 -0.2631949 -0.2510865 -0.0066684 0.2672493 0.0076101 0.110593 0.1979238 0.0513302 0.0305657 0.0483594 0.1918636 -0.0189369 0.1051988 -0.0330695 0.152084 0.6283239 0.314316 0.0543011 0.9056438 0.3592891 0.1334044 -0.0322815 0.0276867 0.0905509 3.2172989 1.5891245 0.3122962 0.3613685 2.1460546 -0.16883 0.4861153 0.0662718 0.5264733 2.7583716 -0.3193623 0.5915783 0.0715787 3.1337573 -0.2256714 0.6717432 -0.2635938 0.6851863 0.0873191 0.1802173 0.0216925 0.100639 0.0958944 -0.0265886 0.036193 -0.00398 -0.1700004 0.1077115 -0.0042717 0.0616934 0.0476175 0.007698 -0.0246873 0.0495591 -0.0326774 -0.1889202 0.0786227 0.062643 0.0372348 0.0803683 0.094622 -0.0317106 0.0221667 -0.0290383 0.0707732 -0.2794408 -0.1693577 0.0150396 0.122856 0.0936737 -0.0266657 -0.0366556 -0.0775494 -0.2198258 -0.1095798 -0.0079113 0.0210386 -0.2634926 -0.1425203 -0.0637625 0.0668205 -0.0110178 -0.1908042 3.0320943 0.6390437 0.4084355 1.6118626 3.9135368 -0.2105864 0.2402692 -0.435528 0.6341943 0.5352113 0.2824764 -0.0113693 0.4492679 0.9717121 -0.0074138 -0.0402469 -0.0401601 0.3611119 0.004425 -0.078571 0.0868844 -0.0700351 -0.1393627 0.1177565 0.0715504 0.0954347 -0.0203058 -0.0989412 -0.0339538 -0.1318887 -0.0500192 0.028552 -0.0786385 -0.1073625 -0.0579222 -0.0541821 -0.0918634 -0.0003427 -0.1140442 -0.0194506 0.0126048 -0.0948895 -0.1029857 -0.0618984 -0.0175665 -0.0133249 -0.0493485 0.0935633 0.036064 -0.0757947 0.1121983 0.0410826 0.0760776 0.0040514 -0.1185379 -0.0339307 -0.1415172 -0.0611836 0.0124133 -0.1026354 -0.1412181 -0.068279 -0.0889249 -0.0135491 -0.089832 0.107778 -0.0571164 -0.135735 0.1241169 0.0742981 0.1181747 -0.0427844 0.2526569 -0.0217591 -0.0035001 -0.0546402 0.8103282 -0.068212 0.0559831 -0.0585768 0.4024736 0.1703935 0.0175384 -0.0121091 0.0164402 0.0421037 0.0334162 -0.0099661 0.0255155 0.2063701 0.1119437 0.0312449 -0.0241361 0.0440998 -0.024551 0.0471458 -0.0277388 0.0438637 0.201059 -0.0755212 0.1775864 0.0035984 0.1845696 -0.08864 0.002793 -0.0060819 0.0220643 0.0400591 -0.0782138 -0.0898773 -0.1428423 -0.065588 0.0458984 -0.0873487 -0.0860152 -0.0896368 -0.0692658 0.0171537 -0.0897763 0.0945815 -0.121334 -0.0941593 0.1234677 0.0917574 0.0692153 -0.0275312 0.0111014 -0.1110092 -0.0183182 -0.1136383 -0.0096456 0.0128257 -0.0203004 0.0107198 0.1962272 -0.0945968 0.0268316 -0.0615968 0.0246047 0.1143063 0.0187531 -0.0614582 0.0182573 0.1848303 0.0706405 -0.0255104 -0.0613316 -0.112834 -0.0360465 0.0118308 -0.0044258 0.0913011 -0.1060247 0.0162103 0.0416607 0.1022976 -0.0820552 -0.0806424 -0.0548254 0.0809838 -0.0923679 -0.0088589 -0.122786 -0.0480852 -0.0426389 -0.0002736 0.0357873 0.0146718 -0.049851 0.0052212 0.1149721 0.3306617 0.0314388 -0.0192998 0.056575 0.5600629 -0.0121454 -0.0239161 -0.0201159 0.4089298 386.5291598|38.0033676|337.9640397|31.1068932|-12.6882618|196.3334501 -0.000001206 -0.000000540 -0.000000955 0.000007784 0.000012195 0.000003310 -0.000007524 0.000011829 -0.000003230 0.000001947 0.000002503 0.000000488 0.000014298 -0.000001854 0.000002023 -0.000006467 0.000009119 0.000007295 0.000001300 -0.000010669 0.000005131 0.000000295 -0.000001653 -0.000000485 -0.000004128 0.000003663 -0.000004959 -0.000006592 -0.000005472 -0.000004255 0.000001698 0.000000300 -0.000001295 -0.000002124 -0.000000390 -0.000002361 0.000014648 0.000004622 -0.000000647 -0.000008262 -0.000009038 -0.000002945 0.000005958 0.000001150 -0.000000341 -0.000000835 0.000000629 0.000000196 -0.000001589 0.000001113 0.000000882 -0.000001420 -0.000001769 -0.000001837 -0.000000631 0.000001358 -0.000001339 0.000001109 -0.000001953 0.000002189 -0.000007902 -0.000023857 0.000003940 0.000000650 0.000001869 -0.000000270 -0.000000140 0.000000038 -0.000001617 0.000000272 0.000001039 -0.000000027 -0.000001396 -0.000001988 0.000001928 0.000000846 0.000000408 0.000000640 -0.000001495 -0.000000792 -0.000000048 -0.000000367 0.000001911 0.000004322 0.000000068 -0.000001320 -0.000001564 0.000001542 0.000000827 -0.000000444 0.000001445 0.000000195 0.000000433 -0.000000334 0.000000394 -0.000001460 0.000001193 0.000002405 -0.000000874 0.000000532 -0.000000694 -0.000001726 0.000000073 -0.000000508 -0.000001447 -0.000001291 0.000002990 0.000000342 -0.000001003 0.000002930 0.000003355 -0.000000165 -0.000000266 0.000002408 -0.000000786 -0.000000726 -0.000004755 272.17479999999983 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4213,-2.4788,.4627;2.3824,3.1069,.3096;.2895,3.7798,-.2204;-.7954,-.226,.2078;1.3072,-1.0503,.8714;-1.5458,1.7999,-.2686;.7996,1.5479,.2479;2.9125,-2.6074,-.2392;2.3071,-2.1002,1.0711;-2.1845,-.3408,-.0549;3.944,-3.7139,-.0062;-2.6406,.9499,-.3522;-.4309,1.1147,.0681;.0536,-1.3457,.5176;-3.0688,-1.416,-.0482;-3.9669,1.2221,-.6546;4.5638,-4.2234,-1.3088;-4.406,-1.1489,-.3521;-4.8511,.1441,-.6517;1.0683,2.8729,.0843;2.8213,4.4764,.1714;3.3822,-1.7679,-.7644;2.1084,-2.9796,-.8835;3.0851,-1.6784,1.7097;1.8412,-2.9219,1.6177;4.734,-3.3379,.6547;3.4659,-4.5461,.524;1.5983,-.077,.7751;-2.7394,-2.4159,.1812;-4.2904,2.2305,-.8795;5.2964,-5.0136,-1.1198;3.7965,-4.6307,-1.9753;5.0736,-3.4152,-1.8434;-5.1132,-1.9699,-.3543;-5.8962,.3122,-.8828;2.651,4.8305,-.8464;2.2993,5.1184,.8824;3.8867,4.4595,.3911;-1.52,2.8013,-.4239; 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4213,-2.4788,.4627;2.3824,3.1069,.3096;.2895,3.7798,-.2204;-.7954,-.226,.2078;1.3072,-1.0503,.8714;-1.5458,1.7999,-.2686;.7996,1.5479,.2479;2.9125,-2.6074,-.2392;2.3071,-2.1002,1.0711;-2.1845,-.3408,-.0549;3.944,-3.7139,-.0062;-2.6406,.9499,-.3522;-.4309,1.1147,.0681;.0536,-1.3457,.5176;-3.0688,-1.416,-.0482;-3.9669,1.2221,-.6546;4.5638,-4.2234,-1.3088;-4.406,-1.1489,-.3521;-4.8511,.1441,-.6517;1.0683,2.8729,.0843;2.8213,4.4764,.1714;3.3822,-1.7679,-.7644;2.1084,-2.9796,-.8835;3.0851,-1.6784,1.7097;1.8412,-2.9219,1.6177;4.734,-3.3379,.6547;3.4659,-4.5461,.524;1.5983,-.077,.7751;-2.7394,-2.4159,.1812;-4.2904,2.2305,-.8795;5.2964,-5.0136,-1.1198;3.7965,-4.6307,-1.9753;5.0736,-3.4152,-1.8434;-5.1132,-1.9699,-.3543;-5.8962,.3122,-.8828;2.651,4.8305,-.8464;2.2993,5.1184,.8824;3.8867,4.4595,.3911;-1.52,2.8013,-.4239; 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 CONF75 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 1659.8074305635 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 -0.0351848726 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.251714 0.000000 6.335688 2.261469 0.000000 2.297760 4.606246 4.172137 0.000000 2.279334 4.330528 5.055362 2.353842 0.000000 4.484009 4.180139 2.700053 2.212355 4.190760 0.000000 4.213163 2.222519 2.336837 2.385910 2.719680 2.414803 0.000000 3.409365 5.765005 6.904841 4.429409 2.497018 6.269131 4.687005 0.000000 2.820948 5.263011 6.349240 3.726051 1.463610 5.643635 4.032216 1.529856 0.000000 2.819158 5.733774 4.809024 1.418350 3.681461 2.244144 3.544532 5.581317 4.953579 0.000000 4.560833 7.004383 8.340051 5.888367 3.849392 7.785146 6.134975 1.530506 2.538479 6.995583 0.000000 4.164782 5.506506 4.075617 2.258614 4.591636 1.388558 3.543016 6.595828 5.984085 1.400862 8.076377 0.000000 3.615084 3.455746 2.775734 1.396410 2.890214 1.351219 1.316906 5.012715 4.340341 2.282225 6.516195 2.255336 0.000000 1.229829 5.029103 5.183644 1.438870 1.335628 3.615355 3.000316 3.215306 2.440087 2.519242 4.584534 3.644883 2.547590 0.000000 2.898211 7.092246 6.188938 2.578688 4.486469 3.565096 4.882274 6.101821 5.533642 1.392127 7.379768 2.423476 3.657326 3.174004 0.000000 5.245586 6.693025 4.984674 3.591567 5.942093 2.518875 4.862163 7.884464 7.306118 2.445268 9.347023 1.387298 3.610690 4.912443 2.851983 0.000000 5.570781 7.817334 9.138121 6.855683 5.042577 8.642300 7.063991 2.546038 3.906979 7.885822 1.529888 8.920872 7.438993 5.653241 8.229662 10.141734 0.000000 4.279023 8.039464 6.808592 3.768502 5.843558 4.108961 5.893342 7.463298 6.927936 2.382556 8.741883 2.742611 4.593680 4.547870 1.397078 2.430269 9.530205 0.000000 5.267324 7.875694 6.311060 4.162281 6.455319 3.716665 5.891586 8.247153 7.697108 2.775294 9.625728 2.371782 4.582384 5.257668 2.444358 1.394220 10.399411 1.399986 0.000000 5.567988 1.353738 1.233578 3.618290 4.008464 2.847651 1.361846 5.791377 5.219243 4.574667 7.187791 4.200492 2.310653 4.360463 5.960456 5.350156 8.032278 6.806859 6.559497 0.000000 7.679484 1.444793 2.655019 5.932572 5.772947 5.140919 3.559430 7.096334 6.657797 6.950899 8.268858 6.522510 4.678576 6.455774 8.334378 7.573188 8.995261 9.173507 8.849449 2.377418 0.000000 4.059304 5.090813 6.374751 4.557968 2.737940 6.104108 4.323042 1.096016 2.152932 5.790334 2.162725 6.620483 4.852051 3.591848 6.500164 7.934853 2.778869 7.823634 8.453177 5.254694 6.338932 0.000000 2.909094 6.208392 7.031182 4.147954 2.728374 6.047742 4.846773 1.095613 2.152508 5.106753 2.162888 6.186831 4.910940 2.975775 5.472318 7.390306 2.785101 6.787587 7.631948 6.022528 7.563993 1.762109 0.000000 3.806667 5.035118 6.428989 4.407203 2.063580 6.120245 4.215329 2.165850 1.091372 5.715923 2.797407 6.628995 4.781073 3.274433 6.405426 7.983355 4.216066 7.787699 8.478310 5.236762 6.349607 2.493443 3.061376 0.000000 2.578586 6.192774 7.120303 4.025791 2.084529 6.109435 4.789602 2.166721 1.091389 5.066128 2.772406 6.241644 4.884458 2.624908 5.399114 7.487990 4.203725 6.786047 7.703078 6.043899 7.601861 3.062830 2.516131 1.761359 0.000000 5.229957 6.869053 8.436863 6.360656 4.125927 8.166114 6.286142 2.156487 2.755898 7.573099 1.096582 8.589793 6.844438 5.088619 8.066694 9.910309 2.160741 9.452252 10.281347 7.234446 8.059512 2.511206 3.064057 2.566271 3.077172 0.000000 4.403219 7.732298 8.942283 6.076359 4.123334 8.125125 6.657500 2.155755 2.761266 7.067323 1.096478 8.262216 6.887547 4.678347 7.268261 9.482023 2.160753 8.618319 9.620495 7.809252 9.052446 3.063589 2.505584 3.126493 2.544422 1.756435 0.000000 3.153616 3.311831 4.192648 2.464565 1.020470 3.807553 1.885725 3.026379 2.164155 3.881791 4.397713 4.504897 2.457195 2.015477 4.924705 5.890986 5.507232 6.202569 6.609101 3.075687 4.753262 2.900229 3.381801 2.376664 2.977048 4.525545 4.850197 0.000000 2.335957 7.533332 6.908090 2.928372 4.326230 4.404571 5.314216 5.670770 5.134090 2.160984 6.810810 3.409294 4.219849 3.009894 1.077508 3.929454 7.669660 2.160366 3.421545 6.517620 8.855864 6.228003 4.995256 6.066746 4.827113 7.544942 6.569714 4.963817 0.000000 6.240928 6.834423 4.879550 4.408198 6.720309 2.844593 5.257925 8.700495 8.129445 3.424424 10.193354 2.154035 4.127811 5.797564 3.934528 1.082672 10.965176 3.422348 2.172409 5.482438 7.531631 8.652755 8.251728 8.739697 8.389290 10.714567 10.394906 6.537573 5.012024 0.000000 6.451513 8.745056 10.158786 7.860873 5.965435 9.693476 8.071186 3.499709 4.714176 8.884390 2.181347 9.957340 8.471666 6.604667 9.168835 11.176277 1.093976 10.471922 11.392674 9.029053 9.892098 3.784818 3.788933 4.900970 4.879327 2.504663 2.504278 6.452625 8.544841 12.018408 0.000000 5.325827 8.190857 9.279780 6.726986 5.207626 8.532579 7.217901 2.808762 4.231048 7.606751 2.177023 8.672572 7.419958 5.569104 7.821762 9.811706 1.094916 9.057461 9.966512 8.245556 9.407392 3.135841 2.601439 4.775074 4.433145 3.076928 2.522493 5.756099 7.230003 10.661850 1.768677 0.000000 6.032374 7.376704 8.791480 6.987420 5.210470 8.572866 6.875521 2.810068 4.228117 8.082741 2.177291 8.988182 7.380657 5.920979 8.574300 10.229828 1.094915 9.860172 10.610814 7.700639 8.450492 2.595935 3.146987 4.426662 4.761461 2.522331 3.077075 5.484341 8.132686 10.976753 1.768585 1.768001 0.000000 4.789609 9.077399 7.890830 4.690451 6.600723 5.190874 6.906445 8.051850 7.557114 3.364671 9.230122 3.826103 5.622887 5.276913 2.140151 3.404841 9.981679 1.083549 2.150858 7.864831 10.236611 8.507708 7.311053 8.459185 7.290975 9.992873 9.000547 7.064252 2.474004 4.312347 10.872441 9.438737 10.396045 0.000000 6.290799 8.818641 7.122188 5.243778 7.538054 4.638617 6.902152 9.302266 8.771076 3.858578 10.668019 3.359634 5.605137 6.333225 3.417218 2.145277 11.408966 2.153422 1.083441 7.483080 9.718425 9.509451 8.655043 9.557593 8.750916 11.344098 10.641028 7.685589 4.305809 2.501735 12.397336 10.934949 11.625534 2.469845 0.000000 8.036083 2.092706 2.659494 6.209511 6.272160 5.208797 3.924376 7.467260 7.199303 7.123964 8.682455 6.580611 4.913445 6.837559 8.507157 7.540195 9.265317 9.262821 8.847722 2.683947 1.090990 6.639308 7.829050 7.006241 8.174832 8.562419 9.511239 5.274513 9.089737 7.412470 10.196998 9.596918 8.651898 10.332996 9.668085 0.000000 8.080460 2.093095 2.654669 6.212453 6.247881 5.207816 3.924258 7.830804 7.221035 7.126346 9.027945 6.580460 4.913883 6.852702 8.507587 7.537121 9.858910 9.260867 8.844457 2.682222 1.090932 7.162756 8.290483 6.891821 8.086805 8.802710 9.741242 5.243471 9.090934 7.407288 10.753955 10.268974 9.378121 10.330405 9.663393 1.787554 0.000000 8.167209 2.024584 3.711608 6.626450 6.102593 6.084445 4.245927 7.161500 6.781369 7.752469 8.183244 7.448173 5.471176 6.957605 9.115504 8.558824 8.873583 10.038711 9.800981 3.248837 1.087937 6.353713 7.754160 6.328838 7.757178 7.847683 9.016411 5.095408 9.550933 8.570190 9.695797 9.393550 8.271190 11.085607 10.701792 1.787715 1.787603 0.000000 5.465598 3.982523 2.067092 3.176343 4.950308 1.013734 2.720872 6.995433 6.395863 3.232754 8.513396 2.165327 2.067099 4.534348 4.508389 2.921414 9.335019 4.892752 4.267210 2.638646 4.691198 6.710096 6.840765 6.769576 6.944152 8.829849 8.929907 4.409785 5.391934 2.865085 10.393277 9.268573 9.172581 5.973328 5.055475 4.657610 4.654221 5.713670 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8379,-2.359,-.5677;-.3311,3.857,-.1338;1.8186,3.3236,.3226;.6568,-.6401,-.2659;-1.5828,-.2246,-.8595;2.3603,.6799,.2342;.2136,1.7029,-.1857;-3.7373,-.776,.276;-2.9867,-.5946,-1.0447;1.7901,-1.4695,-.0677;-5.1982,-1.1765,.0574;2.8566,-.6169,.2456;1.0444,.6874,-.0725;-.6569,-1.1425,-.5696;1.9875,-2.8455,-.1437;4.138,-1.0852,.497;-5.9624,-1.352,1.3711;3.2757,-3.3239,.1086;4.334,-2.4637,.4248;.6756,2.9663,.0269;.0079,5.2478,.0622;-3.6908,.1596,.8449;-3.2286,-1.5405,.8737;-3.4471,.1985,-1.6363;-3.0275,-1.5122,-1.6343;-5.6932,-.4152,-.5573;-5.2338,-2.11,-.5166;-1.3242,.753,-.723;1.1818,-3.5185,-.3866;4.943,-.4017,.7359;-7.0028,-1.6389,1.1922;-5.5029,-2.1284,1.9914;-5.9664,-.4228,1.9502;3.4539,-4.3914,.0565;5.3195,-2.872,.6144;.3605,5.4143,1.0811;.7709,5.5593,-.6526;-.9163,5.7951,-.1108;2.8616,1.5415,.4187; 0.3057685 0.2138958 0.1315298 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= 1.42D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.68D-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= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413159716426 -989.413159716 1 9.853051787526e+02 -5.627426674120e+03 1.992924049736e+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. PT264S 2022-03-16T20:27:13.000 -19.17169 -19.11728 -19.11059 -14.39985 -14.38087 -14.34211 -14.31637 -10.33219 -10.32692 -10.31986 -10.23448 -10.23236 -10.21683 -10.20128 -10.18768 -10.18688 -10.18183 -10.18002 -10.15952 -10.15885 -10.15009 -1.11791 -1.08752 -1.05323 -1.02449 -0.95142 -0.93489 -0.92448 -0.86273 -0.79416 -0.76786 -0.76302 -0.73721 -0.72516 -0.69535 -0.65608 -0.64426 -0.62938 -0.59669 -0.59213 -0.57883 -0.55753 -0.54807 -0.54369 -0.52588 -0.50865 -0.49277 -0.48658 -0.47926 -0.47014 -0.46452 -0.45505 -0.45219 -0.44836 -0.44155 -0.43404 -0.42140 -0.41341 -0.40910 -0.38384 -0.38124 -0.37309 -0.37123 -0.36714 -0.35371 -0.35342 -0.33917 -0.33659 -0.33135 -0.32197 -0.31657 -0.30709 -0.30138 -0.28502 -0.27346 -0.25397 -0.23316 -0.04851 -0.02359 -0.00483 0.00173 0.01517 0.01643 0.02372 0.02742 0.03059 0.03214 0.03474 0.04115 0.04616 0.04740 0.05168 0.05595 0.05800 0.05902 0.06868 0.07158 0.07249 0.07565 0.07812 0.08047 0.08349 0.08721 0.09198 0.09848 0.10437 0.10752 0.11320 0.11574 0.12056 0.12256 0.12842 0.12972 0.13334 0.13836 0.14015 0.14381 0.14823 0.15241 0.15375 0.15645 0.15812 0.16227 0.16515 0.17161 0.17344 0.17533 0.17776 0.17900 0.18144 0.18385 0.18783 0.19313 0.19700 0.20018 0.20143 0.20371 0.20682 0.20863 0.21089 0.21467 0.21713 0.21925 0.22462 0.22609 0.22731 0.22879 0.23146 0.23725 0.24017 0.24575 0.24705 0.24915 0.25004 0.25443 0.25614 0.26188 0.26558 0.26770 0.27280 0.27409 0.27937 0.28236 0.28325 0.28672 0.29256 0.29501 0.30095 0.30322 0.30372 0.30588 0.30887 0.31106 0.31690 0.31938 0.32585 0.32729 0.33590 0.34011 0.34310 0.35036 0.35327 0.35657 0.36021 0.36134 0.36676 0.37569 0.38615 0.39238 0.40124 0.41032 0.41525 0.41993 0.42592 0.43322 0.43642 0.44165 0.45202 0.45611 0.46162 0.46942 0.47380 0.48194 0.48869 0.50225 0.51169 0.52203 0.52510 0.53412 0.53814 0.53969 0.54374 0.55067 0.55486 0.56047 0.56837 0.57240 0.58116 0.58574 0.59627 0.60326 0.60838 0.61718 0.61890 0.62503 0.62897 0.63868 0.64344 0.64450 0.65565 0.65962 0.66715 0.67178 0.67742 0.68248 0.68735 0.69055 0.69699 0.69776 0.70531 0.70950 0.71636 0.72033 0.72407 0.72939 0.73350 0.74162 0.74296 0.74581 0.75803 0.75827 0.76576 0.77354 0.78270 0.79120 0.80103 0.81896 0.82471 0.83401 0.84566 0.85599 0.86101 0.87048 0.88860 0.89385 0.89774 0.90984 0.91094 0.91771 0.92586 0.93544 0.94351 0.95138 0.96476 0.97687 0.98284 0.98933 0.99798 1.00449 1.00515 1.01479 1.01791 1.02155 1.02817 1.05355 1.05865 1.07283 1.07614 1.08470 1.08864 1.09834 1.10635 1.11191 1.12223 1.12471 1.14220 1.14682 1.15652 1.15926 1.16282 1.17486 1.18218 1.19377 1.20346 1.20818 1.23193 1.25635 1.25829 1.27164 1.29424 1.30477 1.31033 1.32041 1.34524 1.35822 1.37016 1.37536 1.38978 1.39689 1.40415 1.43166 1.44648 1.45721 1.47018 1.47455 1.48329 1.49755 1.51335 1.52518 1.53057 1.54151 1.54781 1.55045 1.55376 1.55794 1.56317 1.56948 1.58153 1.58621 1.59156 1.59853 1.60476 1.61611 1.62293 1.62664 1.63308 1.64726 1.65314 1.66998 1.67524 1.68390 1.69466 1.70041 1.70927 1.71230 1.71440 1.73079 1.73743 1.73916 1.74839 1.75069 1.76831 1.77365 1.78447 1.79991 1.80769 1.81769 1.84376 1.84698 1.86487 1.87017 1.87722 1.88209 1.88819 1.88920 1.89705 1.90281 1.90677 1.92098 1.93128 1.95963 1.97497 1.98867 2.00787 2.01770 2.02152 2.03185 2.05671 2.05931 2.07759 2.08641 2.09735 2.11681 2.11734 2.13001 2.13961 2.14389 2.17519 2.17996 2.18755 2.19634 2.20742 2.21213 2.22954 2.23635 2.27246 2.27989 2.31111 2.32460 2.33303 2.34737 2.35826 2.38856 2.39642 2.40784 2.42414 2.43155 2.44129 2.46099 2.47443 2.47495 2.48783 2.49936 2.51790 2.52078 2.52379 2.52929 2.54263 2.54484 2.54974 2.55671 2.58455 2.59719 2.60117 2.61546 2.62553 2.63162 2.65016 2.66431 2.67305 2.68265 2.69883 2.70403 2.70906 2.71516 2.72873 2.73453 2.73914 2.74443 2.76913 2.77292 2.77390 2.77847 2.78736 2.81062 2.81596 2.82419 2.82887 2.83624 2.85056 2.85492 2.86598 2.87303 2.87545 2.88436 2.90500 2.90732 2.91440 2.92214 2.94075 2.94925 2.95250 2.97418 2.98572 2.99121 3.00316 3.02414 3.02852 3.04533 3.05341 3.07448 3.11788 3.12227 3.20648 3.20825 3.22525 3.25547 3.30863 3.32025 3.33852 3.34474 3.35943 3.38425 3.42773 3.44844 3.46531 3.48230 3.52883 3.54906 3.57140 3.59853 3.63043 3.63705 3.67248 3.71233 3.75310 3.78630 3.79891 3.81894 3.82014 3.82406 3.85705 3.87685 3.87808 3.89453 3.89736 3.91913 3.94033 3.96879 3.97006 4.03367 4.03833 4.06236 4.10526 4.11712 4.12531 4.21786 4.21941 4.34813 4.46191 4.70716 4.78148 4.83870 4.89092 4.95476 4.97347 5.03380 5.07664 5.09349 5.17290 5.25849 5.32819 5.34490 5.42846 5.70072 5.81397 5.88064 23.62008 23.81474 23.85198 23.87801 23.88603 23.90456 23.91777 23.93139 23.95022 23.96653 23.97987 24.06257 24.09753 24.18624 35.52398 35.64272 35.69841 35.72753 49.91835 50.00086 50.03958 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 -0.479412 -0.164534 -0.425034 -0.182168 -0.258106 -0.282346 -0.621933 -0.005018 -0.185546 0.988781 -0.249410 0.361446 0.396781 0.023873 -0.547026 -0.657479 -0.612990 -0.478112 -0.238124 0.266772 -0.136324 0.151213 0.153888 0.180788 0.181847 0.150270 0.149352 0.430349 0.180320 0.167900 0.147630 0.145217 0.144929 0.170657 0.171960 0.176713 0.176213 0.183141 0.423522 -0.00000 1.3987 2.1627 0.3832 2.6039 -102.8214 -122.1938 -127.1561 -10.5056 4.0163 -1.7614 14.5691 -4.8034 -9.7657 -10.5056 4.0163 -1.7614 46.8084 107.8807 -5.8210 4.1223 -20.5654 3.8881 -9.0395 20.3098 1.2433 -5.1727 -5959.7350 -3458.2758 -402.5462 -92.5051 167.8750 -215.6764 -9.7876 12.4069 15.7758 -1753.7818 -1196.0557 -775.1029 -17.1886 -12.9749 31.8967 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2022-03-16T00:00:00.000 0 Wavefunction benomyl CONF75water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4131597 RMSD=3.494e-09 Dipole=-0.0231092,1.0167724,-0.1231997 Quadrupole=13.5632174,-6.5963719,-6.9668454,-2.8612775,4.0686186,-0.5386431 PG=C01 [X(C14H18N4O3)] 0 -0.4213167782 -2.4787608924 0.4627257544 0 2.3824484696 3.1068808444 0.3096388833 0 0.2894662845 3.7797634253 -0.2203586651 0 -0.7954154439 -0.2260334956 0.2078329003 0 1.30719387 -1.0502537569 0.8713582074 0 -1.5457854295 1.7999128734 -0.2686112139 0 0.799634117 1.5478829839 0.2478789974 0 2.9125378159 -2.6074092969 -0.2391527667 0 2.3071201596 -2.1002139882 1.0710692406 0 -2.1844795733 -0.3407870261 -0.0549403651 0 3.9439631403 -3.7139170028 -0.0062335444 0 -2.6406094437 0.9499374276 -0.3522461271 0 -0.4309271789 1.1147072706 0.0681037733 0 0.053602728 -1.3456590265 0.5175982388 0 -3.0687806005 -1.4159533759 -0.0481604011 0 -3.9669204351 1.2221119675 -0.6545961556 0 4.5638009121 -4.2233934926 -1.3088429555 0 -4.4059964373 -1.1489482939 -0.3521146621 0 -4.851116097 0.1441332007 -0.651730038 0 1.0682525685 2.8729206207 0.084341414 0 2.8213152094 4.4764498917 0.1714252374 0 3.3822126285 -1.7678858304 -0.7643736982 0 2.1084186062 -2.9796104423 -0.8835335515 0 3.0851279344 -1.6783580318 1.7096887808 0 1.8411504016 -2.9219189191 1.6176974395 0 4.7340195954 -3.3378764445 0.6547474845 0 3.4659144011 -4.5461307709 0.5240066527 0 1.5983467896 -0.0769509738 0.7750713627 0 -2.7393908709 -2.4159213479 0.1811625561 0 -4.2904310653 2.2305449165 -0.8795020251 0 5.2964037205 -5.0135541256 -1.119840583 0 3.7964704392 -4.6306709214 -1.975304228 0 5.073615143 -3.415214134 -1.8434211342 0 -5.1132066938 -1.96987867 -0.3543202736 0 -5.8962028172 0.3121689487 -0.8828177619 0 2.6510180169 4.830526286 -0.8463602989 0 2.2992593465 5.1183522786 0.8824464495 0 3.8867067003 4.4594748451 0.3911048169 0 -1.5199903897 2.8013469892 -0.4239201335 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4213,-2.4788,.4627;2.3824,3.1069,.3096;.2895,3.7798,-.2204;-.7954,-.226,.2078;1.3072,-1.0503,.8714;-1.5458,1.7999,-.2686;.7996,1.5479,.2479;2.9125,-2.6074,-.2392;2.3071,-2.1002,1.0711;-2.1845,-.3408,-.0549;3.944,-3.7139,-.0062;-2.6406,.9499,-.3522;-.4309,1.1147,.0681;.0536,-1.3457,.5176;-3.0688,-1.416,-.0482;-3.9669,1.2221,-.6546;4.5638,-4.2234,-1.3088;-4.406,-1.1489,-.3521;-4.8511,.1441,-.6517;1.0683,2.8729,.0843;2.8213,4.4764,.1714;3.3822,-1.7679,-.7644;2.1084,-2.9796,-.8835;3.0851,-1.6784,1.7097;1.8412,-2.9219,1.6177;4.734,-3.3379,.6547;3.4659,-4.5461,.524;1.5983,-.077,.7751;-2.7394,-2.4159,.1812;-4.2904,2.2305,-.8795;5.2964,-5.0136,-1.1198;3.7965,-4.6307,-1.9753;5.0736,-3.4152,-1.8434;-5.1132,-1.9699,-.3543;-5.8962,.3122,-.8828;2.651,4.8305,-.8464;2.2993,5.1184,.8824;3.8867,4.4595,.3911;-1.52,2.8013,-.4239; 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 CONF75 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 1659.8074305635 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 -0.0351848726 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.251714 0.000000 6.335688 2.261469 0.000000 2.297760 4.606246 4.172137 0.000000 2.279334 4.330528 5.055362 2.353842 0.000000 4.484009 4.180139 2.700053 2.212355 4.190760 0.000000 4.213163 2.222519 2.336837 2.385910 2.719680 2.414803 0.000000 3.409365 5.765005 6.904841 4.429409 2.497018 6.269131 4.687005 0.000000 2.820948 5.263011 6.349240 3.726051 1.463610 5.643635 4.032216 1.529856 0.000000 2.819158 5.733774 4.809024 1.418350 3.681461 2.244144 3.544532 5.581317 4.953579 0.000000 4.560833 7.004383 8.340051 5.888367 3.849392 7.785146 6.134975 1.530506 2.538479 6.995583 0.000000 4.164782 5.506506 4.075617 2.258614 4.591636 1.388558 3.543016 6.595828 5.984085 1.400862 8.076377 0.000000 3.615084 3.455746 2.775734 1.396410 2.890214 1.351219 1.316906 5.012715 4.340341 2.282225 6.516195 2.255336 0.000000 1.229829 5.029103 5.183644 1.438870 1.335628 3.615355 3.000316 3.215306 2.440087 2.519242 4.584534 3.644883 2.547590 0.000000 2.898211 7.092246 6.188938 2.578688 4.486469 3.565096 4.882274 6.101821 5.533642 1.392127 7.379768 2.423476 3.657326 3.174004 0.000000 5.245586 6.693025 4.984674 3.591567 5.942093 2.518875 4.862163 7.884464 7.306118 2.445268 9.347023 1.387298 3.610690 4.912443 2.851983 0.000000 5.570781 7.817334 9.138121 6.855683 5.042577 8.642300 7.063991 2.546038 3.906979 7.885822 1.529888 8.920872 7.438993 5.653241 8.229662 10.141734 0.000000 4.279023 8.039464 6.808592 3.768502 5.843558 4.108961 5.893342 7.463298 6.927936 2.382556 8.741883 2.742611 4.593680 4.547870 1.397078 2.430269 9.530205 0.000000 5.267324 7.875694 6.311060 4.162281 6.455319 3.716665 5.891586 8.247153 7.697108 2.775294 9.625728 2.371782 4.582384 5.257668 2.444358 1.394220 10.399411 1.399986 0.000000 5.567988 1.353738 1.233578 3.618290 4.008464 2.847651 1.361846 5.791377 5.219243 4.574667 7.187791 4.200492 2.310653 4.360463 5.960456 5.350156 8.032278 6.806859 6.559497 0.000000 7.679484 1.444793 2.655019 5.932572 5.772947 5.140919 3.559430 7.096334 6.657797 6.950899 8.268858 6.522510 4.678576 6.455774 8.334378 7.573188 8.995261 9.173507 8.849449 2.377418 0.000000 4.059304 5.090813 6.374751 4.557968 2.737940 6.104108 4.323042 1.096016 2.152932 5.790334 2.162725 6.620483 4.852051 3.591848 6.500164 7.934853 2.778869 7.823634 8.453177 5.254694 6.338932 0.000000 2.909094 6.208392 7.031182 4.147954 2.728374 6.047742 4.846773 1.095613 2.152508 5.106753 2.162888 6.186831 4.910940 2.975775 5.472318 7.390306 2.785101 6.787587 7.631948 6.022528 7.563993 1.762109 0.000000 3.806667 5.035118 6.428989 4.407203 2.063580 6.120245 4.215329 2.165850 1.091372 5.715923 2.797407 6.628995 4.781073 3.274433 6.405426 7.983355 4.216066 7.787699 8.478310 5.236762 6.349607 2.493443 3.061376 0.000000 2.578586 6.192774 7.120303 4.025791 2.084529 6.109435 4.789602 2.166721 1.091389 5.066128 2.772406 6.241644 4.884458 2.624908 5.399114 7.487990 4.203725 6.786047 7.703078 6.043899 7.601861 3.062830 2.516131 1.761359 0.000000 5.229957 6.869053 8.436863 6.360656 4.125927 8.166114 6.286142 2.156487 2.755898 7.573099 1.096582 8.589793 6.844438 5.088619 8.066694 9.910309 2.160741 9.452252 10.281347 7.234446 8.059512 2.511206 3.064057 2.566271 3.077172 0.000000 4.403219 7.732298 8.942283 6.076359 4.123334 8.125125 6.657500 2.155755 2.761266 7.067323 1.096478 8.262216 6.887547 4.678347 7.268261 9.482023 2.160753 8.618319 9.620495 7.809252 9.052446 3.063589 2.505584 3.126493 2.544422 1.756435 0.000000 3.153616 3.311831 4.192648 2.464565 1.020470 3.807553 1.885725 3.026379 2.164155 3.881791 4.397713 4.504897 2.457195 2.015477 4.924705 5.890986 5.507232 6.202569 6.609101 3.075687 4.753262 2.900229 3.381801 2.376664 2.977048 4.525545 4.850197 0.000000 2.335957 7.533332 6.908090 2.928372 4.326230 4.404571 5.314216 5.670770 5.134090 2.160984 6.810810 3.409294 4.219849 3.009894 1.077508 3.929454 7.669660 2.160366 3.421545 6.517620 8.855864 6.228003 4.995256 6.066746 4.827113 7.544942 6.569714 4.963817 0.000000 6.240928 6.834423 4.879550 4.408198 6.720309 2.844593 5.257925 8.700495 8.129445 3.424424 10.193354 2.154035 4.127811 5.797564 3.934528 1.082672 10.965176 3.422348 2.172409 5.482438 7.531631 8.652755 8.251728 8.739697 8.389290 10.714567 10.394906 6.537573 5.012024 0.000000 6.451513 8.745056 10.158786 7.860873 5.965435 9.693476 8.071186 3.499709 4.714176 8.884390 2.181347 9.957340 8.471666 6.604667 9.168835 11.176277 1.093976 10.471922 11.392674 9.029053 9.892098 3.784818 3.788933 4.900970 4.879327 2.504663 2.504278 6.452625 8.544841 12.018408 0.000000 5.325827 8.190857 9.279780 6.726986 5.207626 8.532579 7.217901 2.808762 4.231048 7.606751 2.177023 8.672572 7.419958 5.569104 7.821762 9.811706 1.094916 9.057461 9.966512 8.245556 9.407392 3.135841 2.601439 4.775074 4.433145 3.076928 2.522493 5.756099 7.230003 10.661850 1.768677 0.000000 6.032374 7.376704 8.791480 6.987420 5.210470 8.572866 6.875521 2.810068 4.228117 8.082741 2.177291 8.988182 7.380657 5.920979 8.574300 10.229828 1.094915 9.860172 10.610814 7.700639 8.450492 2.595935 3.146987 4.426662 4.761461 2.522331 3.077075 5.484341 8.132686 10.976753 1.768585 1.768001 0.000000 4.789609 9.077399 7.890830 4.690451 6.600723 5.190874 6.906445 8.051850 7.557114 3.364671 9.230122 3.826103 5.622887 5.276913 2.140151 3.404841 9.981679 1.083549 2.150858 7.864831 10.236611 8.507708 7.311053 8.459185 7.290975 9.992873 9.000547 7.064252 2.474004 4.312347 10.872441 9.438737 10.396045 0.000000 6.290799 8.818641 7.122188 5.243778 7.538054 4.638617 6.902152 9.302266 8.771076 3.858578 10.668019 3.359634 5.605137 6.333225 3.417218 2.145277 11.408966 2.153422 1.083441 7.483080 9.718425 9.509451 8.655043 9.557593 8.750916 11.344098 10.641028 7.685589 4.305809 2.501735 12.397336 10.934949 11.625534 2.469845 0.000000 8.036083 2.092706 2.659494 6.209511 6.272160 5.208797 3.924376 7.467260 7.199303 7.123964 8.682455 6.580611 4.913445 6.837559 8.507157 7.540195 9.265317 9.262821 8.847722 2.683947 1.090990 6.639308 7.829050 7.006241 8.174832 8.562419 9.511239 5.274513 9.089737 7.412470 10.196998 9.596918 8.651898 10.332996 9.668085 0.000000 8.080460 2.093095 2.654669 6.212453 6.247881 5.207816 3.924258 7.830804 7.221035 7.126346 9.027945 6.580460 4.913883 6.852702 8.507587 7.537121 9.858910 9.260867 8.844457 2.682222 1.090932 7.162756 8.290483 6.891821 8.086805 8.802710 9.741242 5.243471 9.090934 7.407288 10.753955 10.268974 9.378121 10.330405 9.663393 1.787554 0.000000 8.167209 2.024584 3.711608 6.626450 6.102593 6.084445 4.245927 7.161500 6.781369 7.752469 8.183244 7.448173 5.471176 6.957605 9.115504 8.558824 8.873583 10.038711 9.800981 3.248837 1.087937 6.353713 7.754160 6.328838 7.757178 7.847683 9.016411 5.095408 9.550933 8.570190 9.695797 9.393550 8.271190 11.085607 10.701792 1.787715 1.787603 0.000000 5.465598 3.982523 2.067092 3.176343 4.950308 1.013734 2.720872 6.995433 6.395863 3.232754 8.513396 2.165327 2.067099 4.534348 4.508389 2.921414 9.335019 4.892752 4.267210 2.638646 4.691198 6.710096 6.840765 6.769576 6.944152 8.829849 8.929907 4.409785 5.391934 2.865085 10.393277 9.268573 9.172581 5.973328 5.055475 4.657610 4.654221 5.713670 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8379,-2.359,-.5677;-.3311,3.857,-.1338;1.8186,3.3236,.3226;.6568,-.6401,-.2659;-1.5828,-.2246,-.8595;2.3603,.6799,.2342;.2136,1.7029,-.1857;-3.7373,-.776,.276;-2.9867,-.5946,-1.0447;1.7901,-1.4695,-.0677;-5.1982,-1.1765,.0574;2.8566,-.6169,.2456;1.0444,.6874,-.0725;-.6569,-1.1425,-.5696;1.9875,-2.8455,-.1437;4.138,-1.0852,.497;-5.9624,-1.352,1.3711;3.2757,-3.3239,.1086;4.334,-2.4637,.4248;.6756,2.9663,.0269;.0079,5.2478,.0622;-3.6908,.1596,.8449;-3.2286,-1.5405,.8737;-3.4471,.1985,-1.6363;-3.0275,-1.5122,-1.6343;-5.6932,-.4152,-.5573;-5.2338,-2.11,-.5166;-1.3242,.753,-.723;1.1818,-3.5185,-.3866;4.943,-.4017,.7359;-7.0028,-1.6389,1.1922;-5.5029,-2.1284,1.9914;-5.9664,-.4228,1.9502;3.4539,-4.3914,.0565;5.3195,-2.872,.6144;.3605,5.4143,1.0811;.7709,5.5593,-.6526;-.9163,5.7951,-.1108;2.8616,1.5415,.4187; 0.3057685 0.2138958 0.1315298 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= 1.42D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.68D-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= 584 584 584 584 584 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.413159716428 -989.413159716 1 9.853051787526e+02 -5.627426674120e+03 1.992924049736e+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 4.4424 279.09 0.5053 0.000 77 78 0.69151 -989.249904707 2 Singlet-A 4.8509 255.59 0.0171 0.000 76 78 0.50753 77 79 -0.46308 3 Singlet-A 5.1108 242.59 0.2107 0.000 74 78 0.16547 75 78 0.14559 76 78 0.43218 76 80 0.17443 77 79 0.43163 77 80 0.18848 4 Singlet-A 5.1930 238.75 0.0203 0.000 74 78 0.65152 74 80 0.12135 75 78 0.10345 76 78 -0.12969 77 79 -0.11501 5 Singlet-A 5.5073 225.13 0.0144 0.000 74 78 -0.13609 75 78 0.66232 76 79 -0.10397 6 Singlet-A 5.5610 222.95 0.2999 0.000 76 79 -0.44630 77 79 -0.18696 77 80 0.48955 7 Singlet-A 5.6488 219.49 0.0015 0.000 77 81 0.68710 8 Singlet-A 5.8845 210.70 0.0044 0.000 73 78 0.60039 73 79 0.23406 73 88 -0.12380 75 79 0.13698 76 79 0.13739 77 80 0.10931 9 Singlet-A 5.9898 206.99 0.3437 0.000 72 78 -0.18698 73 78 -0.20194 75 78 0.12698 75 79 0.11002 76 78 -0.11153 76 79 0.44199 77 80 0.39527 10 Singlet-A 6.0972 203.35 0.0101 0.000 77 82 0.68386 PT12374.200S 2022-03-16T20:53:04.000 -19.17169 -19.11728 -19.11059 -14.39985 -14.38087 -14.34211 -14.31637 -10.33219 -10.32692 -10.31986 -10.23448 -10.23236 -10.21683 -10.20128 -10.18768 -10.18688 -10.18183 -10.18002 -10.15952 -10.15885 -10.15009 -1.11791 -1.08752 -1.05323 -1.02449 -0.95142 -0.93489 -0.92448 -0.86273 -0.79416 -0.76786 -0.76302 -0.73721 -0.72516 -0.69535 -0.65608 -0.64426 -0.62938 -0.59669 -0.59213 -0.57883 -0.55753 -0.54807 -0.54369 -0.52588 -0.50865 -0.49277 -0.48658 -0.47926 -0.47014 -0.46452 -0.45505 -0.45219 -0.44836 -0.44155 -0.43404 -0.42140 -0.41341 -0.40910 -0.38384 -0.38124 -0.37309 -0.37123 -0.36714 -0.35371 -0.35342 -0.33917 -0.33659 -0.33135 -0.32197 -0.31657 -0.30709 -0.30138 -0.28502 -0.27346 -0.25397 -0.23316 -0.04851 -0.02359 -0.00483 0.00173 0.01517 0.01643 0.02372 0.02742 0.03059 0.03214 0.03474 0.04115 0.04616 0.04740 0.05168 0.05595 0.05800 0.05902 0.06868 0.07158 0.07249 0.07565 0.07812 0.08047 0.08349 0.08721 0.09198 0.09848 0.10437 0.10752 0.11320 0.11574 0.12056 0.12256 0.12842 0.12972 0.13334 0.13836 0.14015 0.14381 0.14823 0.15241 0.15375 0.15645 0.15812 0.16227 0.16515 0.17161 0.17344 0.17533 0.17776 0.17900 0.18144 0.18385 0.18783 0.19313 0.19700 0.20018 0.20143 0.20371 0.20682 0.20863 0.21089 0.21467 0.21713 0.21925 0.22462 0.22609 0.22731 0.22879 0.23146 0.23725 0.24017 0.24575 0.24705 0.24915 0.25004 0.25443 0.25614 0.26188 0.26558 0.26770 0.27280 0.27409 0.27937 0.28236 0.28325 0.28672 0.29256 0.29501 0.30095 0.30322 0.30372 0.30588 0.30887 0.31106 0.31690 0.31938 0.32585 0.32729 0.33590 0.34011 0.34310 0.35036 0.35327 0.35657 0.36021 0.36134 0.36676 0.37569 0.38615 0.39238 0.40124 0.41032 0.41525 0.41993 0.42592 0.43322 0.43642 0.44165 0.45202 0.45611 0.46162 0.46942 0.47380 0.48194 0.48869 0.50225 0.51169 0.52203 0.52510 0.53412 0.53814 0.53969 0.54374 0.55067 0.55486 0.56047 0.56837 0.57240 0.58116 0.58574 0.59627 0.60326 0.60838 0.61718 0.61890 0.62503 0.62897 0.63868 0.64344 0.64450 0.65565 0.65962 0.66715 0.67178 0.67742 0.68248 0.68735 0.69055 0.69699 0.69776 0.70531 0.70950 0.71636 0.72033 0.72407 0.72939 0.73350 0.74162 0.74296 0.74581 0.75803 0.75827 0.76576 0.77354 0.78270 0.79120 0.80103 0.81896 0.82471 0.83401 0.84566 0.85599 0.86101 0.87048 0.88860 0.89385 0.89774 0.90984 0.91094 0.91771 0.92586 0.93544 0.94351 0.95138 0.96476 0.97687 0.98284 0.98933 0.99798 1.00449 1.00515 1.01479 1.01791 1.02155 1.02817 1.05355 1.05865 1.07283 1.07614 1.08470 1.08864 1.09834 1.10635 1.11191 1.12223 1.12471 1.14220 1.14682 1.15652 1.15926 1.16282 1.17486 1.18218 1.19377 1.20346 1.20818 1.23193 1.25635 1.25829 1.27164 1.29424 1.30477 1.31033 1.32041 1.34524 1.35822 1.37016 1.37536 1.38978 1.39689 1.40415 1.43166 1.44648 1.45721 1.47018 1.47455 1.48329 1.49755 1.51335 1.52518 1.53057 1.54151 1.54781 1.55045 1.55376 1.55794 1.56317 1.56948 1.58153 1.58621 1.59156 1.59853 1.60476 1.61611 1.62293 1.62664 1.63308 1.64726 1.65314 1.66998 1.67524 1.68390 1.69466 1.70041 1.70927 1.71230 1.71440 1.73079 1.73743 1.73916 1.74839 1.75069 1.76831 1.77365 1.78447 1.79991 1.80769 1.81769 1.84376 1.84698 1.86487 1.87017 1.87722 1.88209 1.88819 1.88920 1.89705 1.90281 1.90677 1.92098 1.93128 1.95963 1.97497 1.98867 2.00787 2.01770 2.02152 2.03185 2.05671 2.05931 2.07759 2.08641 2.09735 2.11681 2.11734 2.13001 2.13961 2.14389 2.17519 2.17996 2.18755 2.19634 2.20742 2.21213 2.22954 2.23635 2.27246 2.27989 2.31111 2.32460 2.33303 2.34737 2.35826 2.38856 2.39642 2.40784 2.42414 2.43155 2.44129 2.46099 2.47443 2.47495 2.48783 2.49936 2.51790 2.52078 2.52379 2.52929 2.54263 2.54484 2.54974 2.55671 2.58455 2.59719 2.60117 2.61546 2.62553 2.63162 2.65016 2.66431 2.67305 2.68265 2.69883 2.70403 2.70906 2.71516 2.72873 2.73453 2.73914 2.74443 2.76913 2.77292 2.77390 2.77847 2.78736 2.81062 2.81596 2.82419 2.82887 2.83624 2.85056 2.85492 2.86598 2.87303 2.87545 2.88436 2.90500 2.90732 2.91440 2.92214 2.94075 2.94925 2.95250 2.97418 2.98572 2.99121 3.00316 3.02414 3.02852 3.04533 3.05341 3.07448 3.11788 3.12227 3.20648 3.20825 3.22525 3.25547 3.30863 3.32025 3.33852 3.34474 3.35943 3.38425 3.42773 3.44844 3.46531 3.48230 3.52883 3.54906 3.57140 3.59853 3.63043 3.63705 3.67248 3.71233 3.75310 3.78630 3.79891 3.81894 3.82014 3.82406 3.85705 3.87685 3.87808 3.89453 3.89736 3.91913 3.94033 3.96879 3.97006 4.03367 4.03833 4.06236 4.10526 4.11712 4.12531 4.21786 4.21941 4.34813 4.46191 4.70716 4.78148 4.83870 4.89092 4.95476 4.97347 5.03380 5.07664 5.09349 5.17290 5.25849 5.32819 5.34490 5.42846 5.70072 5.81397 5.88064 23.62008 23.81474 23.85198 23.87801 23.88603 23.90456 23.91777 23.93139 23.95022 23.96653 23.97987 24.06257 24.09753 24.18624 35.52398 35.64272 35.69841 35.72753 49.91835 50.00086 50.03958 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 -0.479412 -0.164534 -0.425034 -0.182168 -0.258106 -0.282346 -0.621933 -0.005018 -0.185546 0.988781 -0.249410 0.361446 0.396781 0.023873 -0.547026 -0.657479 -0.612990 -0.478112 -0.238124 0.266772 -0.136324 0.151213 0.153888 0.180788 0.181847 0.150270 0.149352 0.430349 0.180320 0.167900 0.147630 0.145217 0.144929 0.170657 0.171960 0.176713 0.176213 0.183141 0.423522 -0.00000 1.3987 2.1627 0.3832 2.6039 -102.8214 -122.1938 -127.1561 -10.5056 4.0163 -1.7614 14.5691 -4.8034 -9.7657 -10.5056 4.0163 -1.7614 46.8084 107.8807 -5.8210 4.1223 -20.5654 3.8881 -9.0395 20.3098 1.2433 -5.1727 -5959.7350 -3458.2758 -402.5462 -92.5051 167.8750 -215.6764 -9.7876 12.4069 15.7758 -1753.7818 -1196.0557 -775.1029 -17.1886 -12.9749 31.8967 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2022-03-16T00:00:00.000 0 Electronic spectrum benomyl CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4131597 RMSD=3.179e-09 PG=C01 [X(C14H18N4O3)] 0 -0.4213167782 -2.4787608924 0.4627257544 0 2.3824484696 3.1068808444 0.3096388833 0 0.2894662845 3.7797634253 -0.2203586651 0 -0.7954154439 -0.2260334956 0.2078329003 0 1.30719387 -1.0502537569 0.8713582074 0 -1.5457854295 1.7999128734 -0.2686112139 0 0.799634117 1.5478829839 0.2478789974 0 2.9125378159 -2.6074092969 -0.2391527667 0 2.3071201596 -2.1002139882 1.0710692406 0 -2.1844795733 -0.3407870261 -0.0549403651 0 3.9439631403 -3.7139170028 -0.0062335444 0 -2.6406094437 0.9499374276 -0.3522461271 0 -0.4309271789 1.1147072706 0.0681037733 0 0.053602728 -1.3456590265 0.5175982388 0 -3.0687806005 -1.4159533759 -0.0481604011 0 -3.9669204351 1.2221119675 -0.6545961556 0 4.5638009121 -4.2233934926 -1.3088429555 0 -4.4059964373 -1.1489482939 -0.3521146621 0 -4.851116097 0.1441332007 -0.651730038 0 1.0682525685 2.8729206207 0.084341414 0 2.8213152094 4.4764498917 0.1714252374 0 3.3822126285 -1.7678858304 -0.7643736982 0 2.1084186062 -2.9796104423 -0.8835335515 0 3.0851279344 -1.6783580318 1.7096887808 0 1.8411504016 -2.9219189191 1.6176974395 0 4.7340195954 -3.3378764445 0.6547474845 0 3.4659144011 -4.5461307709 0.5240066527 0 1.5983467896 -0.0769509738 0.7750713627 0 -2.7393908709 -2.4159213479 0.1811625561 0 -4.2904310653 2.2305449165 -0.8795020251 0 5.2964037205 -5.0135541256 -1.119840583 0 3.7964704392 -4.6306709214 -1.975304228 0 5.073615143 -3.415214134 -1.8434211342 0 -5.1132066938 -1.96987867 -0.3543202736 0 -5.8962028172 0.3121689487 -0.8828177619 0 2.6510180169 4.830526286 -0.8463602989 0 2.2992593465 5.1183522786 0.8824464495 0 3.8867067003 4.4594748451 0.3911048169 0 -1.5199903897 2.8013469892 -0.4239201335 Gaussian 16 16-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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4213,-2.4788,.4627;2.3824,3.1069,.3096;.2895,3.7798,-.2204;-.7954,-.226,.2078;1.3072,-1.0503,.8714;-1.5458,1.7999,-.2686;.7996,1.5479,.2479;2.9125,-2.6074,-.2392;2.3071,-2.1002,1.0711;-2.1845,-.3408,-.0549;3.944,-3.7139,-.0062;-2.6406,.9499,-.3522;-.4309,1.1147,.0681;.0536,-1.3457,.5176;-3.0688,-1.416,-.0482;-3.9669,1.2221,-.6546;4.5638,-4.2234,-1.3088;-4.406,-1.1489,-.3521;-4.8511,.1441,-.6517;1.0683,2.8729,.0843;2.8213,4.4764,.1714;3.3822,-1.7679,-.7644;2.1084,-2.9796,-.8835;3.0851,-1.6784,1.7097;1.8412,-2.9219,1.6177;4.734,-3.3379,.6547;3.4659,-4.5461,.524;1.5983,-.077,.7751;-2.7394,-2.4159,.1812;-4.2904,2.2305,-.8795;5.2964,-5.0136,-1.1198;3.7965,-4.6307,-1.9753;5.0736,-3.4152,-1.8434;-5.1132,-1.9699,-.3543;-5.8962,.3122,-.8828;2.651,4.8305,-.8464;2.2993,5.1184,.8824;3.8867,4.4595,.3911;-1.52,2.8013,-.4239; 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 CONF75 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 1659.8074305635 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 -0.0351848726 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.251714 0.000000 6.335688 2.261469 0.000000 2.297760 4.606246 4.172137 0.000000 2.279334 4.330528 5.055362 2.353842 0.000000 4.484009 4.180139 2.700053 2.212355 4.190760 0.000000 4.213163 2.222519 2.336837 2.385910 2.719680 2.414803 0.000000 3.409365 5.765005 6.904841 4.429409 2.497018 6.269131 4.687005 0.000000 2.820948 5.263011 6.349240 3.726051 1.463610 5.643635 4.032216 1.529856 0.000000 2.819158 5.733774 4.809024 1.418350 3.681461 2.244144 3.544532 5.581317 4.953579 0.000000 4.560833 7.004383 8.340051 5.888367 3.849392 7.785146 6.134975 1.530506 2.538479 6.995583 0.000000 4.164782 5.506506 4.075617 2.258614 4.591636 1.388558 3.543016 6.595828 5.984085 1.400862 8.076377 0.000000 3.615084 3.455746 2.775734 1.396410 2.890214 1.351219 1.316906 5.012715 4.340341 2.282225 6.516195 2.255336 0.000000 1.229829 5.029103 5.183644 1.438870 1.335628 3.615355 3.000316 3.215306 2.440087 2.519242 4.584534 3.644883 2.547590 0.000000 2.898211 7.092246 6.188938 2.578688 4.486469 3.565096 4.882274 6.101821 5.533642 1.392127 7.379768 2.423476 3.657326 3.174004 0.000000 5.245586 6.693025 4.984674 3.591567 5.942093 2.518875 4.862163 7.884464 7.306118 2.445268 9.347023 1.387298 3.610690 4.912443 2.851983 0.000000 5.570781 7.817334 9.138121 6.855683 5.042577 8.642300 7.063991 2.546038 3.906979 7.885822 1.529888 8.920872 7.438993 5.653241 8.229662 10.141734 0.000000 4.279023 8.039464 6.808592 3.768502 5.843558 4.108961 5.893342 7.463298 6.927936 2.382556 8.741883 2.742611 4.593680 4.547870 1.397078 2.430269 9.530205 0.000000 5.267324 7.875694 6.311060 4.162281 6.455319 3.716665 5.891586 8.247153 7.697108 2.775294 9.625728 2.371782 4.582384 5.257668 2.444358 1.394220 10.399411 1.399986 0.000000 5.567988 1.353738 1.233578 3.618290 4.008464 2.847651 1.361846 5.791377 5.219243 4.574667 7.187791 4.200492 2.310653 4.360463 5.960456 5.350156 8.032278 6.806859 6.559497 0.000000 7.679484 1.444793 2.655019 5.932572 5.772947 5.140919 3.559430 7.096334 6.657797 6.950899 8.268858 6.522510 4.678576 6.455774 8.334378 7.573188 8.995261 9.173507 8.849449 2.377418 0.000000 4.059304 5.090813 6.374751 4.557968 2.737940 6.104108 4.323042 1.096016 2.152932 5.790334 2.162725 6.620483 4.852051 3.591848 6.500164 7.934853 2.778869 7.823634 8.453177 5.254694 6.338932 0.000000 2.909094 6.208392 7.031182 4.147954 2.728374 6.047742 4.846773 1.095613 2.152508 5.106753 2.162888 6.186831 4.910940 2.975775 5.472318 7.390306 2.785101 6.787587 7.631948 6.022528 7.563993 1.762109 0.000000 3.806667 5.035118 6.428989 4.407203 2.063580 6.120245 4.215329 2.165850 1.091372 5.715923 2.797407 6.628995 4.781073 3.274433 6.405426 7.983355 4.216066 7.787699 8.478310 5.236762 6.349607 2.493443 3.061376 0.000000 2.578586 6.192774 7.120303 4.025791 2.084529 6.109435 4.789602 2.166721 1.091389 5.066128 2.772406 6.241644 4.884458 2.624908 5.399114 7.487990 4.203725 6.786047 7.703078 6.043899 7.601861 3.062830 2.516131 1.761359 0.000000 5.229957 6.869053 8.436863 6.360656 4.125927 8.166114 6.286142 2.156487 2.755898 7.573099 1.096582 8.589793 6.844438 5.088619 8.066694 9.910309 2.160741 9.452252 10.281347 7.234446 8.059512 2.511206 3.064057 2.566271 3.077172 0.000000 4.403219 7.732298 8.942283 6.076359 4.123334 8.125125 6.657500 2.155755 2.761266 7.067323 1.096478 8.262216 6.887547 4.678347 7.268261 9.482023 2.160753 8.618319 9.620495 7.809252 9.052446 3.063589 2.505584 3.126493 2.544422 1.756435 0.000000 3.153616 3.311831 4.192648 2.464565 1.020470 3.807553 1.885725 3.026379 2.164155 3.881791 4.397713 4.504897 2.457195 2.015477 4.924705 5.890986 5.507232 6.202569 6.609101 3.075687 4.753262 2.900229 3.381801 2.376664 2.977048 4.525545 4.850197 0.000000 2.335957 7.533332 6.908090 2.928372 4.326230 4.404571 5.314216 5.670770 5.134090 2.160984 6.810810 3.409294 4.219849 3.009894 1.077508 3.929454 7.669660 2.160366 3.421545 6.517620 8.855864 6.228003 4.995256 6.066746 4.827113 7.544942 6.569714 4.963817 0.000000 6.240928 6.834423 4.879550 4.408198 6.720309 2.844593 5.257925 8.700495 8.129445 3.424424 10.193354 2.154035 4.127811 5.797564 3.934528 1.082672 10.965176 3.422348 2.172409 5.482438 7.531631 8.652755 8.251728 8.739697 8.389290 10.714567 10.394906 6.537573 5.012024 0.000000 6.451513 8.745056 10.158786 7.860873 5.965435 9.693476 8.071186 3.499709 4.714176 8.884390 2.181347 9.957340 8.471666 6.604667 9.168835 11.176277 1.093976 10.471922 11.392674 9.029053 9.892098 3.784818 3.788933 4.900970 4.879327 2.504663 2.504278 6.452625 8.544841 12.018408 0.000000 5.325827 8.190857 9.279780 6.726986 5.207626 8.532579 7.217901 2.808762 4.231048 7.606751 2.177023 8.672572 7.419958 5.569104 7.821762 9.811706 1.094916 9.057461 9.966512 8.245556 9.407392 3.135841 2.601439 4.775074 4.433145 3.076928 2.522493 5.756099 7.230003 10.661850 1.768677 0.000000 6.032374 7.376704 8.791480 6.987420 5.210470 8.572866 6.875521 2.810068 4.228117 8.082741 2.177291 8.988182 7.380657 5.920979 8.574300 10.229828 1.094915 9.860172 10.610814 7.700639 8.450492 2.595935 3.146987 4.426662 4.761461 2.522331 3.077075 5.484341 8.132686 10.976753 1.768585 1.768001 0.000000 4.789609 9.077399 7.890830 4.690451 6.600723 5.190874 6.906445 8.051850 7.557114 3.364671 9.230122 3.826103 5.622887 5.276913 2.140151 3.404841 9.981679 1.083549 2.150858 7.864831 10.236611 8.507708 7.311053 8.459185 7.290975 9.992873 9.000547 7.064252 2.474004 4.312347 10.872441 9.438737 10.396045 0.000000 6.290799 8.818641 7.122188 5.243778 7.538054 4.638617 6.902152 9.302266 8.771076 3.858578 10.668019 3.359634 5.605137 6.333225 3.417218 2.145277 11.408966 2.153422 1.083441 7.483080 9.718425 9.509451 8.655043 9.557593 8.750916 11.344098 10.641028 7.685589 4.305809 2.501735 12.397336 10.934949 11.625534 2.469845 0.000000 8.036083 2.092706 2.659494 6.209511 6.272160 5.208797 3.924376 7.467260 7.199303 7.123964 8.682455 6.580611 4.913445 6.837559 8.507157 7.540195 9.265317 9.262821 8.847722 2.683947 1.090990 6.639308 7.829050 7.006241 8.174832 8.562419 9.511239 5.274513 9.089737 7.412470 10.196998 9.596918 8.651898 10.332996 9.668085 0.000000 8.080460 2.093095 2.654669 6.212453 6.247881 5.207816 3.924258 7.830804 7.221035 7.126346 9.027945 6.580460 4.913883 6.852702 8.507587 7.537121 9.858910 9.260867 8.844457 2.682222 1.090932 7.162756 8.290483 6.891821 8.086805 8.802710 9.741242 5.243471 9.090934 7.407288 10.753955 10.268974 9.378121 10.330405 9.663393 1.787554 0.000000 8.167209 2.024584 3.711608 6.626450 6.102593 6.084445 4.245927 7.161500 6.781369 7.752469 8.183244 7.448173 5.471176 6.957605 9.115504 8.558824 8.873583 10.038711 9.800981 3.248837 1.087937 6.353713 7.754160 6.328838 7.757178 7.847683 9.016411 5.095408 9.550933 8.570190 9.695797 9.393550 8.271190 11.085607 10.701792 1.787715 1.787603 0.000000 5.465598 3.982523 2.067092 3.176343 4.950308 1.013734 2.720872 6.995433 6.395863 3.232754 8.513396 2.165327 2.067099 4.534348 4.508389 2.921414 9.335019 4.892752 4.267210 2.638646 4.691198 6.710096 6.840765 6.769576 6.944152 8.829849 8.929907 4.409785 5.391934 2.865085 10.393277 9.268573 9.172581 5.973328 5.055475 4.657610 4.654221 5.713670 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;7;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8379,-2.359,-.5677;-.3311,3.857,-.1338;1.8186,3.3236,.3226;.6568,-.6401,-.2659;-1.5828,-.2246,-.8595;2.3603,.6799,.2342;.2136,1.7029,-.1857;-3.7373,-.776,.276;-2.9867,-.5946,-1.0447;1.7901,-1.4695,-.0677;-5.1982,-1.1765,.0574;2.8566,-.6169,.2456;1.0444,.6874,-.0725;-.6569,-1.1425,-.5696;1.9875,-2.8455,-.1437;4.138,-1.0852,.497;-5.9624,-1.352,1.3711;3.2757,-3.3239,.1086;4.334,-2.4637,.4248;.6756,2.9663,.0269;.0079,5.2478,.0622;-3.6908,.1596,.8449;-3.2286,-1.5405,.8737;-3.4471,.1985,-1.6363;-3.0275,-1.5122,-1.6343;-5.6932,-.4152,-.5573;-5.2338,-2.11,-.5166;-1.3242,.753,-.723;1.1818,-3.5185,-.3866;4.943,-.4017,.7359;-7.0028,-1.6389,1.1922;-5.5029,-2.1284,1.9914;-5.9664,-.4228,1.9502;3.4539,-4.3914,.0565;5.3195,-2.872,.6144;.3605,5.4143,1.0811;.7709,5.5593,-.6526;-.9163,5.7951,-.1108;2.8616,1.5415,.4187; 0.3057685 0.2138958 0.1315298 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= 1.04D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.98D-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= 1081 1081 1081 1081 1081 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.418426699665 -989.481294040204 -0.062867340539 -989.481344596122 -0.000050555919 -989.481597186126 -0.000252590003 -989.481618690549 -0.000021504424 -989.481622563906 -0.000003873356 -989.481622809842 -0.000000245936 -989.481622826772 -0.000000016930 -989.481622829608 -0.000000002836 -989.481622829847 -0.000000000238 -989.481622829661 0.000000000186 -989.481622830 11 9.850046339049e+02 -5.627519944073e+03 1.993249401424e+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. PT10159.500S 2022-03-16T21:14:16.000 -19.17075 -19.11496 -19.10904 -14.39769 -14.37854 -14.34055 -14.31397 -10.32797 -10.32329 -10.31666 -10.23208 -10.23000 -10.21472 -10.19970 -10.18589 -10.18505 -10.18019 -10.17830 -10.15853 -10.15799 -10.14904 -1.11359 -1.08349 -1.04912 -1.02032 -0.94845 -0.93128 -0.92158 -0.86019 -0.79313 -0.76539 -0.76072 -0.73508 -0.72307 -0.69295 -0.65377 -0.64222 -0.62732 -0.59452 -0.59017 -0.57828 -0.55502 -0.54553 -0.54125 -0.52336 -0.50759 -0.49055 -0.48540 -0.47765 -0.46905 -0.46284 -0.45348 -0.45062 -0.44702 -0.43985 -0.43234 -0.42060 -0.41235 -0.40844 -0.38320 -0.37990 -0.37224 -0.36997 -0.36560 -0.35312 -0.35296 -0.33834 -0.33540 -0.33065 -0.32192 -0.31563 -0.30642 -0.30009 -0.28342 -0.27300 -0.25336 -0.23224 -0.04713 -0.02365 -0.00467 0.00040 0.01367 0.01538 0.02258 0.02596 0.02914 0.03072 0.03528 0.04035 0.04488 0.04580 0.05043 0.05454 0.05635 0.05788 0.06725 0.07026 0.07104 0.07460 0.07747 0.07976 0.08203 0.08520 0.09005 0.09643 0.10249 0.10597 0.11136 0.11284 0.11776 0.12080 0.12575 0.12794 0.13273 0.13653 0.13742 0.14113 0.14570 0.14886 0.15067 0.15175 0.15595 0.15925 0.16274 0.16874 0.16957 0.17112 0.17342 0.17561 0.17850 0.17947 0.18422 0.18759 0.19249 0.19522 0.19739 0.20000 0.20272 0.20446 0.20653 0.20794 0.21226 0.21320 0.21855 0.21950 0.22191 0.22320 0.22498 0.23268 0.23330 0.23850 0.23955 0.24269 0.24411 0.24751 0.24868 0.25348 0.25775 0.26151 0.26542 0.26785 0.27240 0.27322 0.27445 0.28026 0.28477 0.28835 0.29006 0.29273 0.29502 0.29678 0.30030 0.30221 0.30322 0.31013 0.31125 0.31385 0.31854 0.32377 0.32713 0.33074 0.33640 0.34155 0.34304 0.34469 0.34747 0.34833 0.35250 0.35439 0.35986 0.36452 0.36542 0.37332 0.37785 0.38091 0.38949 0.39398 0.40049 0.40200 0.40748 0.40993 0.41670 0.41872 0.42266 0.42776 0.42927 0.43523 0.43833 0.44116 0.44376 0.44713 0.44855 0.45376 0.45649 0.46141 0.47037 0.47259 0.47651 0.48477 0.49217 0.49503 0.50147 0.50671 0.51250 0.51364 0.52041 0.52769 0.52868 0.53292 0.53569 0.53773 0.54254 0.54434 0.54877 0.56349 0.56426 0.56976 0.57546 0.57668 0.58100 0.58142 0.58771 0.59190 0.59254 0.59628 0.60100 0.60353 0.61062 0.61451 0.61899 0.62146 0.62219 0.62758 0.63060 0.63091 0.63558 0.63915 0.64327 0.64550 0.65083 0.65405 0.65514 0.65813 0.66231 0.66565 0.67077 0.67209 0.67823 0.68635 0.68877 0.69380 0.69691 0.69763 0.70514 0.71201 0.71309 0.71930 0.72589 0.72862 0.72990 0.73699 0.74098 0.74268 0.74743 0.75002 0.75239 0.76304 0.77280 0.77362 0.78099 0.78209 0.79215 0.79585 0.80336 0.80802 0.81068 0.81759 0.82046 0.82294 0.83912 0.84211 0.84665 0.85287 0.85643 0.85966 0.87023 0.87107 0.87266 0.88015 0.88923 0.90013 0.90371 0.90631 0.91639 0.91850 0.92079 0.93294 0.94184 0.95068 0.95523 0.96653 0.97252 0.97865 0.98371 0.98597 0.99251 0.99971 1.00000 1.00785 1.02177 1.02315 1.02806 1.03178 1.03820 1.04216 1.04820 1.05624 1.06251 1.06610 1.07130 1.07439 1.07950 1.08324 1.08657 1.09278 1.09740 1.10173 1.10483 1.10892 1.11399 1.11691 1.12464 1.13314 1.13736 1.13877 1.14572 1.14813 1.15121 1.15841 1.16566 1.16939 1.17501 1.17677 1.18396 1.18845 1.19367 1.19924 1.20177 1.20837 1.21178 1.21626 1.22202 1.22689 1.23240 1.23355 1.24038 1.24524 1.25131 1.25371 1.25701 1.26262 1.26469 1.27261 1.27876 1.27995 1.28789 1.28897 1.29476 1.30289 1.30465 1.31442 1.32372 1.33122 1.33454 1.33693 1.33841 1.34288 1.34757 1.35578 1.36211 1.36473 1.36889 1.37720 1.37941 1.37988 1.38768 1.39379 1.40189 1.40507 1.40898 1.41641 1.42603 1.43400 1.43561 1.43773 1.44486 1.44937 1.45405 1.45978 1.46369 1.46690 1.47560 1.48303 1.48722 1.49241 1.49472 1.50133 1.50663 1.51359 1.52569 1.53303 1.53998 1.54285 1.55281 1.55652 1.56594 1.57763 1.58204 1.58910 1.60309 1.60522 1.61238 1.61861 1.63005 1.63836 1.65510 1.66206 1.66905 1.67410 1.67986 1.68916 1.70675 1.70810 1.73077 1.74124 1.74749 1.75242 1.76769 1.77379 1.78505 1.78589 1.79604 1.80381 1.81193 1.81879 1.84219 1.85578 1.85746 1.86653 1.87624 1.87946 1.89255 1.90125 1.90558 1.91499 1.91844 1.92851 1.94064 1.94669 1.95406 1.95752 1.96706 1.97780 1.98014 1.99212 1.99695 2.00927 2.01438 2.01817 2.02166 2.02715 2.03415 2.04523 2.05040 2.05632 2.06209 2.07395 2.09503 2.09527 2.11938 2.12230 2.12711 2.13984 2.14330 2.15261 2.16653 2.17509 2.19918 2.20343 2.21938 2.22981 2.26841 2.27647 2.29414 2.30450 2.31894 2.32781 2.33817 2.34332 2.35088 2.36897 2.37502 2.39171 2.40351 2.41485 2.41929 2.42407 2.42928 2.44268 2.46203 2.48188 2.49461 2.51199 2.53704 2.54374 2.54724 2.57554 2.59016 2.59716 2.60069 2.61812 2.62519 2.64392 2.67522 2.69163 2.71139 2.72064 2.72481 2.72821 2.73936 2.74844 2.75868 2.77162 2.77742 2.78348 2.78666 2.80256 2.80897 2.82260 2.82812 2.83499 2.84685 2.85285 2.85442 2.86052 2.86440 2.87241 2.88440 2.89607 2.89851 2.90344 2.90391 2.90776 2.91703 2.92615 2.93399 2.93869 2.95557 2.95997 2.96783 2.97426 2.97632 2.97785 3.00074 3.01004 3.01601 3.02696 3.03638 3.04183 3.05417 3.06060 3.07325 3.08301 3.08549 3.09050 3.09813 3.10506 3.10950 3.13672 3.14759 3.15167 3.16850 3.17568 3.18914 3.19854 3.20468 3.20730 3.21910 3.22575 3.23392 3.23721 3.24683 3.24754 3.25335 3.25719 3.27628 3.28264 3.29316 3.30407 3.30589 3.30711 3.31819 3.32775 3.33378 3.34052 3.34491 3.35129 3.36272 3.37271 3.37703 3.38736 3.40473 3.42299 3.43880 3.44208 3.46092 3.47048 3.47723 3.48243 3.49984 3.51270 3.52782 3.53127 3.53965 3.56595 3.56923 3.57116 3.57951 3.58738 3.59407 3.59932 3.60611 3.61452 3.62310 3.62913 3.64037 3.64218 3.65144 3.66701 3.67376 3.67863 3.68262 3.69204 3.70354 3.71441 3.71557 3.73201 3.74060 3.76696 3.78205 3.78935 3.79940 3.80364 3.81202 3.81494 3.84319 3.84722 3.85794 3.86687 3.87018 3.87595 3.88526 3.89718 3.90396 3.91389 3.92341 3.93207 3.95087 3.96373 3.99339 3.99952 4.01706 4.03401 4.04166 4.05436 4.05691 4.09377 4.10830 4.11106 4.11647 4.12617 4.13514 4.14441 4.15597 4.16924 4.17521 4.19262 4.20171 4.21093 4.22049 4.22971 4.24503 4.25227 4.25580 4.27479 4.28081 4.28699 4.29096 4.29756 4.30255 4.31914 4.32430 4.32543 4.33503 4.34258 4.34508 4.36133 4.36684 4.37580 4.38263 4.38704 4.39436 4.41704 4.42031 4.42799 4.43859 4.45411 4.46643 4.47134 4.47697 4.48329 4.49107 4.49617 4.49829 4.51321 4.52980 4.54378 4.54663 4.55931 4.56249 4.57629 4.58426 4.59482 4.60980 4.62043 4.62426 4.63406 4.64177 4.65040 4.67276 4.67895 4.70874 4.71437 4.72263 4.74127 4.75008 4.77000 4.78397 4.79389 4.81068 4.82160 4.82968 4.83832 4.85301 4.87314 4.88850 4.91200 4.96632 4.98099 4.98492 5.00168 5.02912 5.06564 5.07704 5.07906 5.09441 5.11081 5.13787 5.14742 5.14874 5.16049 5.16386 5.20320 5.21411 5.23676 5.27161 5.28375 5.31245 5.33499 5.34833 5.35703 5.37762 5.39788 5.45887 5.46861 5.47123 5.51957 5.53600 5.56636 5.57617 5.58464 5.58972 5.62938 5.65044 5.65758 5.66984 5.67690 5.70923 5.72527 5.73812 5.73906 5.78543 5.78997 5.79785 5.82187 5.83204 5.85000 5.85681 5.90469 5.94043 5.97268 5.98079 5.98177 6.03051 6.08159 6.12068 6.16044 6.26693 6.28890 6.30311 6.30952 6.35967 6.41825 6.50065 6.57136 6.66740 6.71020 6.80216 6.93424 6.99681 7.07640 7.08544 7.10648 7.12296 7.15899 7.16256 7.20009 7.21343 7.22107 7.24701 7.25931 7.26129 7.27647 7.29107 7.31264 7.31723 7.33722 7.35750 7.36580 7.36849 7.37480 7.38568 7.38829 7.40450 7.41624 7.42646 7.43079 7.47629 7.48793 7.50713 7.52917 7.57068 7.57854 7.60534 7.63339 7.64760 7.66893 7.69406 7.71061 7.77591 7.82041 7.85105 7.89784 7.91964 7.92946 7.94298 7.95213 7.96042 7.97397 8.00079 8.02788 8.05521 8.08224 8.09661 8.14334 8.17611 8.18758 8.20305 8.23620 8.24505 8.27571 8.29850 8.35106 8.37549 8.38578 8.39673 8.53094 8.54789 8.56860 8.67272 8.67567 9.37801 10.37333 10.38267 10.41760 10.46612 10.52850 10.58971 10.62586 10.67500 10.73825 10.78103 10.86343 10.96348 11.06253 11.16934 11.19756 11.34414 11.36175 11.52321 11.54091 11.87943 14.36961 14.40399 14.40884 14.45693 14.51554 14.51573 14.53410 14.65195 14.67014 14.78708 14.88213 14.98139 15.06478 15.10593 15.19838 24.11076 24.24564 24.30503 24.38514 24.49961 24.54166 24.93960 25.03325 25.12926 25.18218 25.25317 25.39684 25.42810 25.80637 36.07429 36.19814 36.24831 36.37995 50.21321 50.45709 50.46723 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 -0.848153 -0.560950 -0.779508 -1.033535 -0.753813 -1.004002 -1.088679 -0.220446 0.086526 0.378939 -0.202130 0.187994 1.541846 1.036608 0.021787 0.137534 -0.558984 -0.491615 -0.253694 1.140455 -0.014319 0.153500 0.163404 0.157447 0.174463 0.156145 0.157374 0.363909 0.190601 0.172477 0.147984 0.156905 0.158020 0.156846 0.157799 0.164433 0.164452 0.159759 0.322620 -0.00000 1.2188 2.1553 0.3253 2.4973 -103.0116 -122.6146 -126.6640 -10.5756 4.0147 -1.8469 14.4185 -5.1845 -9.2339 -10.5756 4.0147 -1.8469 45.3020 105.1808 -6.1646 1.6213 -18.8396 3.0604 -8.6618 20.1949 0.7563 -5.0660 -5969.8604 -3485.0753 -401.1497 -87.7483 168.1354 -214.6958 -11.5582 13.3406 15.6942 -1754.4949 -1194.4740 -773.7314 -15.7192 -12.5030 31.1464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2022-03-16T00:00:00.000 0 Single Point benomyl CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4816228 RMSD=3.508e-09 Dipole=0.034845,0.9769051,-0.0989803 Quadrupole=13.4495561,-6.8823114,-6.5672447,-2.9157513,4.0765413,-0.5053429 PG=C01 [X(C14H18N4O3)] 0 -0.4213167782 -2.4787608924 0.4627257544 0 2.3824484696 3.1068808444 0.3096388833 0 0.2894662845 3.7797634253 -0.2203586651 0 -0.7954154439 -0.2260334956 0.2078329003 0 1.30719387 -1.0502537569 0.8713582074 0 -1.5457854295 1.7999128734 -0.2686112139 0 0.799634117 1.5478829839 0.2478789974 0 2.9125378159 -2.6074092969 -0.2391527667 0 2.3071201596 -2.1002139882 1.0710692406 0 -2.1844795733 -0.3407870261 -0.0549403651 0 3.9439631403 -3.7139170028 -0.0062335444 0 -2.6406094437 0.9499374276 -0.3522461271 0 -0.4309271789 1.1147072706 0.0681037733 0 0.053602728 -1.3456590265 0.5175982388 0 -3.0687806005 -1.4159533759 -0.0481604011 0 -3.9669204351 1.2221119675 -0.6545961556 0 4.5638009121 -4.2233934926 -1.3088429555 0 -4.4059964373 -1.1489482939 -0.3521146621 0 -4.851116097 0.1441332007 -0.651730038 0 1.0682525685 2.8729206207 0.084341414 0 2.8213152094 4.4764498917 0.1714252374 0 3.3822126285 -1.7678858304 -0.7643736982 0 2.1084186062 -2.9796104423 -0.8835335515 0 3.0851279344 -1.6783580318 1.7096887808 0 1.8411504016 -2.9219189191 1.6176974395 0 4.7340195954 -3.3378764445 0.6547474845 0 3.4659144011 -4.5461307709 0.5240066527 0 1.5983467896 -0.0769509738 0.7750713627 0 -2.7393908709 -2.4159213479 0.1811625561 0 -4.2904310653 2.2305449165 -0.8795020251 0 5.2964037205 -5.0135541256 -1.119840583 0 3.7964704392 -4.6306709214 -1.975304228 0 5.073615143 -3.415214134 -1.8434211342 0 -5.1132066938 -1.96987867 -0.3543202736 0 -5.8962028172 0.3121689487 -0.8828177619 0 2.6510180169 4.830526286 -0.8463602989 0 2.2992593465 5.1183522786 0.8824464495 0 3.8867067003 4.4594748451 0.3911048169 0 -1.5199903897 2.8013469892 -0.4239201335