Gaussian 16 GINC-HASSIO APULGAR Optimization ferimzone_Z CONF12 water EM64L-G16RevC.01 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 68 68 526 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H18N4)] C1[X(C15H18N4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 236.18729999999988 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3412,1.4001,.1498;.243,.192,.1912;1.9809,-1.2315,.4404;2.3342,1.1175,.5858;-2.473,.2809,-.2795;-2.7921,-.1652,-1.5671;-1.5953,1.4663,-.0795;-2.9863,-.3747,.8376;-3.6359,-1.2668,-1.694;-2.2725,.5316,-2.7898;-3.8281,-1.4668,.6922;-4.1545,-1.9114,-.5808;-2.2447,2.8082,-.1306;3.2725,-1.443,.6574;3.6298,.8993,.8004;1.5777,.04,.4169;4.1526,-.3843,.8455;3.7573,-2.8544,.6968;4.5149,2.0869,.9925;-2.7285,-.02,1.8282;-3.8892,-1.6243,-2.6849;-1.2593,.9089,-2.6545;-2.2659,-.1394,-3.6479;-2.9017,1.3851,-3.0521;-4.2235,-1.9664,1.5666;-4.8092,-2.7637,-.7086;-2.7387,2.9632,-1.0928;-3.0207,2.8877,.6341;-1.5224,3.6086,.021;5.2062,-.5555,1.0201;-.2987,-.6553,.0618;4.1799,-3.0866,1.6755;2.9535,-3.558,.4935;4.5504,-3.0107,-.0351;5.3263,2.0837,.2636;3.9621,3.0179,.8912;4.9774,2.065,1.9804; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4732893/Gau-46122.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4732893/" chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/gaussia #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 ferimzone_Z CONF12 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3426 1.2766 1.3622 1.0139 1.3266 1.3341 1.3312 1.3273 1.3996 1.4884 1.3933 1.3934 1.5001 1.4916 1.3865 1.0834 1.3869 1.0835 1.0896 1.0894 1.0923 1.3874 1.0819 1.0822 1.0927 1.0924 1.0888 1.3895 1.493 1.3868 1.4935 1.0815 1.091 1.0873 1.0905 1.0908 1.0875 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.6652 122.1319 121.0344 116.8319 116.6794 116.2413 120.7928 120.2377 118.9666 118.2823 121.5176 120.1862 124.2019 118.7169 117.0725 120.6839 119.4313 119.8833 121.389 119.0584 119.5527 112.443 110.9747 111.0503 107.7797 107.1553 107.1955 119.4371 120.0586 120.5042 119.9667 119.8313 120.2012 110.7688 110.5316 111.5794 106.5603 108.5587 108.6796 121.1577 118.1099 120.7323 121.5913 117.8537 120.555 113.9134 119.2731 126.8134 117.5166 121.2164 121.267 110.5219 111.5129 110.7316 108.4431 106.8534 108.6282 110.6433 111.5553 110.5998 108.5631 106.8418 108.4856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 179.3271 -1.1815 1.3202 -179.7832 179.2158 -0.8517 -0.2958 179.6367 -0.1796 179.7105 -179.9571 0.1165 -0.0905 179.8796 -179.9038 0.0192 -178.9657 -0.3212 0.4086 179.0531 -96.8624 84.2243 83.7554 -95.1579 -0.6274 179.82 178.7583 -0.7944 0.1172 -179.849 -178.546 1.4878 36.1632 156.9718 -83.898 -145.2178 -24.4092 94.721 122.3907 -119.7345 1.3232 -58.6342 59.2406 -179.7016 0.3091 -179.7971 179.8597 -0.2464 -0.433 179.8821 179.5331 -0.1518 0.2166 179.9004 -179.6767 0.007 0.115 -179.8491 -179.7722 0.2637 -118.368 2.3385 123.4234 61.5226 -177.771 -56.686 0.0271 179.9913 -179.9421 0.0221 -123.1129 -2.1426 118.6994 56.8575 177.8278 -61.3302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 545 A 526 A 828 545 1349.7559550275 37 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= 526 RedAO= T EigKep= 1.51D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.96D-07 NBFU= 525 Berny optimization. local minimum Step number 39 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00061 0.00094 0.00239 0.00631 0.01085 0.01371 0.01603 0.01679 0.01904 0.01988 0.02040 0.02195 0.02221 0.02232 0.02243 0.02259 0.02267 0.02284 0.02317 0.02340 0.02431 0.02531 0.02944 0.05276 0.06151 0.06951 0.07094 0.07168 0.07279 0.07416 0.07488 0.07524 0.07766 0.14254 0.14596 0.15820 0.15941 0.15983 0.15999 0.16000 0.16002 0.16005 0.16005 0.16015 0.16025 0.16039 0.16052 0.16079 0.16235 0.16295 0.16531 0.20666 0.22008 0.22295 0.22793 0.23130 0.23632 0.24242 0.24625 0.25066 0.25149 0.25271 0.25977 0.28305 0.29691 0.32409 0.32960 0.33379 0.33539 0.33829 0.34453 0.34559 0.34595 0.34655 0.34717 0.34747 0.34800 0.34862 0.34930 0.34990 0.35132 0.35158 0.35581 0.35617 0.35739 0.35798 0.35841 0.36471 0.41456 0.42856 0.43789 0.44714 0.45477 0.47323 0.47396 0.48356 0.49523 0.51144 0.52099 0.55753 0.56247 0.58373 0.69403 0.84769 -3.06216576e-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 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 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 2.57793 2.43150 2.59398 1.91938 2.52895 2.54561 2.54035 2.52792 2.66291 2.82570 2.64485 2.64496 2.84980 2.83136 2.63258 2.04979 2.63456 2.05042 2.06892 2.06209 2.06674 2.63479 2.04852 2.04917 2.07014 2.06969 2.06171 2.63953 2.83332 2.63175 2.83303 2.04424 2.06705 2.06734 2.06085 2.06079 2.06752 2.06731 2.05534 2.14711 2.10197 2.03232 2.03433 2.02862 2.10696 2.09924 2.07692 2.06306 2.11428 2.10584 2.16886 2.06814 2.04618 2.10582 2.08143 2.09592 2.11886 2.07575 2.08856 1.93966 1.93511 1.94289 1.88256 1.86961 1.89141 2.08503 2.09545 2.10271 2.09429 2.09121 2.09768 1.92016 1.92223 1.94241 1.86504 1.90701 1.90528 2.11421 2.04487 2.12411 2.12017 2.03881 2.12420 1.98388 2.08718 2.21213 2.05691 2.11209 2.11419 1.92223 1.92104 1.94629 1.87304 1.90019 1.89936 1.94741 1.92079 1.92165 1.89995 1.90034 1.87194 3.02714 -0.04791 -0.02366 3.11302 -3.12848 0.01329 -0.05097 3.09080 0.00153 -3.13936 -3.13892 0.00248 0.00409 -3.13973 3.13611 -0.00528 -3.13552 0.00419 -0.00692 3.13278 -1.29492 1.85154 1.85951 -1.27722 0.01333 -3.13301 -3.14104 -0.00420 -0.00305 3.13463 3.14041 -0.00509 1.23999 -2.94952 -0.84251 -1.90353 0.19014 2.29715 2.11469 -2.11708 -0.00159 -1.03148 1.01994 3.13543 -0.00954 3.13463 3.13684 -0.00218 0.00679 -3.13967 -3.13086 0.00587 -0.00044 -3.13715 3.13856 0.00185 -0.00237 3.14047 3.13849 -0.00185 -1.01742 1.04433 -3.12906 2.12487 -2.09656 0.01323 -0.00058 3.13976 -3.13984 0.00050 3.13731 -1.03478 1.02512 -0.00652 2.10458 -2.11870 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 0.00000 -0.00001 -0.00006 -0.00009 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00005 0.00002 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00005 0.00004 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00005 0.00001 -0.00002 -0.00005 0.00003 0.00001 0.00004 -0.00003 0.00004 -0.00003 -0.00003 -0.00014 0.00032 -0.00007 -0.00004 0.00023 0.00018 -0.00022 -0.00027 -0.00004 -0.00011 -0.00000 0.00005 0.00001 0.00010 0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00014 0.00013 0.00012 0.00013 0.00011 0.00010 0.00022 0.00023 0.00020 0.00024 0.00025 0.00022 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00004 0.00009 0.00011 -0.00038 -0.00039 -0.00031 -0.00045 -0.00046 -0.00038 -0.00000 -0.00003 -0.00009 -0.00012 0.00023 0.00031 0.00028 0.00032 0.00040 0.00036 -0.00002 0.00002 -0.00001 0.00000 0.00004 0.00004 0.00008 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 -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 0.00002 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00004 0.00000 0.00003 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00004 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00003 -0.00001 -0.00000 0.00004 0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00003 -0.00005 -0.00017 0.00004 0.00002 -0.00004 0.00005 0.00007 0.00016 0.00003 0.00006 0.00002 -0.00008 -0.00002 -0.00005 -0.00003 0.00008 -0.00001 0.00004 0.00002 0.00007 -0.00002 -0.00000 -0.00005 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00006 -0.00007 0.00001 0.00001 0.00003 0.00006 0.00007 0.00009 0.00006 0.00006 0.00007 0.00004 0.00003 0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00003 0.00005 0.00003 0.00006 0.00003 0.00000 0.00003 0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00002 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 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00003 0.00002 -0.00003 0.00000 -0.00019 0.00016 -0.00003 -0.00002 0.00019 0.00023 -0.00015 -0.00011 -0.00001 -0.00005 0.00001 -0.00003 -0.00001 0.00005 -0.00001 0.00004 0.00000 0.00004 0.00001 0.00005 -0.00003 -0.00003 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00004 -0.00004 0.00015 0.00014 0.00015 0.00019 0.00018 0.00019 0.00028 0.00028 0.00027 0.00028 0.00028 0.00027 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00003 0.00004 0.00007 0.00007 -0.00038 -0.00040 -0.00035 -0.00041 -0.00044 -0.00039 -0.00002 -0.00003 -0.00009 -0.00009 0.00028 0.00034 0.00034 0.00035 0.00040 0.00040 2.57793 2.43150 2.59397 1.91939 2.52897 2.54559 2.54034 2.52795 2.66291 2.82571 2.64484 2.64496 2.84980 2.83135 2.63259 2.04979 2.63456 2.05042 2.06893 2.06209 2.06674 2.63478 2.04852 2.04917 2.07013 2.06970 2.06171 2.63952 2.83331 2.63177 2.83303 2.04424 2.06705 2.06734 2.06085 2.06079 2.06751 2.06732 2.05533 2.14711 2.10195 2.03232 2.03433 2.02862 2.10694 2.09924 2.07693 2.06306 2.11428 2.10584 2.16885 2.06815 2.04618 2.10581 2.08144 2.09593 2.11886 2.07576 2.08856 1.93965 1.93512 1.94290 1.88256 1.86961 1.89141 2.08503 2.09545 2.10271 2.09429 2.09120 2.09768 1.92017 1.92222 1.94241 1.86504 1.90702 1.90527 2.11420 2.04485 2.12413 2.12018 2.03882 2.12419 1.98389 2.08717 2.21212 2.05691 2.11210 2.11418 1.92220 1.92106 1.94629 1.87302 1.90018 1.89939 1.94742 1.92081 1.92163 1.89997 1.90031 1.87194 3.02694 -0.04775 -0.02368 3.11299 -3.12830 0.01351 -0.05112 3.09069 0.00152 -3.13941 -3.13890 0.00246 0.00408 -3.13968 3.13610 -0.00524 -3.13551 0.00423 -0.00691 3.13283 -1.29494 1.85151 1.85947 -1.27726 0.01331 -3.13302 -3.14105 -0.00420 -0.00306 3.13462 3.14037 -0.00513 1.24014 -2.94938 -0.84236 -1.90334 0.19032 2.29734 2.11497 -2.11680 -0.00132 -1.03119 1.02022 3.13570 -0.00953 3.13463 3.13684 -0.00218 0.00679 -3.13967 -3.13086 0.00586 -0.00045 -3.13715 3.13856 0.00186 -0.00234 3.14051 3.13856 -0.00178 -1.01780 1.04393 -3.12941 2.12446 -2.09700 0.01285 -0.00061 3.13973 -3.13993 0.00041 3.13759 -1.03444 1.02546 -0.00617 2.10498 -2.11831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001022 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.990094e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3642 1.2867 1.3727 1.0157 1.3383 1.3471 1.3443 1.3377 1.4092 1.4953 1.3996 1.3997 1.5081 1.4983 1.3931 1.0847 1.3942 1.085 1.0948 1.0912 1.0937 1.3943 1.084 1.0844 1.0955 1.0952 1.091 1.3968 1.4993 1.3927 1.4992 1.0818 1.0938 1.094 1.0906 1.0905 1.0941 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 117.7621 123.0202 120.4341 116.4433 116.5583 116.2315 120.7197 120.2776 118.9986 118.2046 121.1396 120.6557 124.2664 118.4955 117.2376 120.6545 119.2574 120.0876 121.4018 118.932 119.6659 111.1345 110.8739 111.3192 107.863 107.1207 108.3698 119.4633 120.0604 120.4762 119.9939 119.8173 120.1882 110.0172 110.1355 111.2917 106.859 109.2637 109.1645 121.135 117.1623 121.7027 121.4768 116.8154 121.7076 113.6679 119.5865 126.7455 117.8522 121.0138 121.1339 110.1356 110.0677 111.514 107.3172 108.8728 108.8254 111.5785 110.053 110.1027 108.8589 108.8815 107.2541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 173.4421 -2.7451 -1.3554 178.3627 -179.249 0.7612 -2.9203 177.0898 0.0876 -179.8723 -179.8467 0.1423 0.2342 -179.8934 179.6858 -0.3026 -179.6518 0.2403 -0.3968 179.4953 -74.1934 106.0852 106.5421 -73.1792 0.7636 -179.5084 -179.9685 -0.2406 -0.1749 179.6008 179.9325 -0.2918 71.0462 -168.9951 -48.2722 -109.0643 10.8943 131.6173 121.1627 -121.2997 -0.091 -59.0994 58.4382 179.6469 -0.5468 179.6009 179.7276 -0.1247 0.3889 -179.8899 -179.3851 0.3361 -0.0255 -179.7457 179.8262 0.106 -0.1358 179.9358 179.8222 -0.1062 -58.2941 59.8358 -179.2821 121.7463 -120.1238 0.7583 -0.0335 179.8948 -179.8996 0.0287 179.7546 -59.2883 58.7351 -0.3733 120.5838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0311749196 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3412,1.4001,.1498;.243,.192,.1912;1.9809,-1.2315,.4404;2.3342,1.1175,.5858;-2.473,.281,-.2795;-2.7921,-.1652,-1.5671;-1.5953,1.4663,-.0795;-2.9863,-.3747,.8376;-3.6359,-1.2668,-1.694;-2.2725,.5316,-2.7898;-3.8281,-1.4668,.6922;-4.1545,-1.9114,-.5808;-2.2447,2.8082,-.1306;3.2725,-1.443,.6574;3.6298,.8993,.8004;1.5777,.04,.4169;4.1526,-.3843,.8455;3.7573,-2.8544,.6968;4.5149,2.0869,.9925;-2.7285,-.02,1.8283;-3.8892,-1.6243,-2.6849;-1.2593,.9089,-2.6545;-2.2659,-.1394,-3.6479;-2.9018,1.3851,-3.0521;-4.2235,-1.9664,1.5666;-4.8092,-2.7637,-.7086;-2.7387,2.9632,-1.0928;-3.0207,2.8877,.6342;-1.5224,3.6087,.021;5.2061,-.5555,1.0201;-.2986,-.6553,.0618;4.1798,-3.0866,1.6755;2.9535,-3.558,.4935;4.5504,-3.0107,-.0351;5.3263,2.0837,.2636;3.9621,3.0179,.8912;4.9774,2.065,1.9804; 0.000000 1.342592 0.000000 3.521627 2.260226 0.000000 2.725411 2.320663 2.379888 0.000000 2.445671 2.757956 4.758488 4.955613 0.000000 3.377121 3.525810 5.286666 5.706123 1.399632 0.000000 1.276633 2.253157 4.509754 4.000710 1.488399 2.511423 0.000000 3.258771 3.341798 5.056202 5.531583 1.393275 2.421622 2.482978 0.000000 4.622386 4.552766 6.008753 6.820877 2.397605 1.393366 3.773601 2.761581 0.000000 3.622883 3.915307 5.624466 5.741082 2.530729 1.500136 2.945816 3.806391 2.508758 0.000000 4.546579 4.424507 5.819178 6.683099 2.415584 2.805712 3.766121 1.386469 2.402242 4.305545 0.000000 5.103044 4.935437 6.256879 7.255283 2.779343 2.424494 4.267275 2.395392 1.386944 3.793399 1.387391 0.000000 2.384262 3.624490 5.873749 4.933373 2.541884 3.347316 1.491637 3.408560 4.580925 3.500662 4.632456 5.111236 0.000000 4.625911 3.473880 1.326627 2.727884 6.071262 6.584842 5.718580 6.351866 7.299675 6.821216 7.100666 7.544057 7.009439 0.000000 4.054948 3.513056 2.718260 1.331189 6.228362 6.926677 5.328907 6.737764 7.981449 6.918197 7.824946 8.390663 6.246576 2.373707 0.000000 2.367157 1.362161 1.334113 1.327336 4.117227 4.803537 3.514116 4.602131 5.774529 5.034777 5.618623 6.136948 4.751163 2.264758 2.257521 0.000000 4.884916 4.005635 2.366048 2.372641 6.753306 7.355132 6.108943 7.138950 8.239439 7.438872 8.055215 8.565912 7.215982 1.389514 1.386793 2.644572 0.000000 5.932777 4.678291 2.419760 4.220642 7.042783 7.433164 6.922576 7.186486 7.930672 7.744707 7.711263 8.069610 8.293008 1.492958 3.757386 3.634102 2.505974 0.000000 4.976332 4.741524 4.211648 2.420865 7.328758 8.063286 6.234545 7.896351 9.214121 7.924277 9.073283 9.675799 6.890144 3.757106 1.493549 3.626049 2.501955 5.007822 0.000000 3.245449 3.399211 5.056870 5.335594 2.144387 3.399093 2.670696 1.083394 3.844962 4.673154 2.143089 3.378538 3.474186 6.277500 6.506086 4.531990 6.960443 7.167958 7.589755 0.000000 5.456256 5.352202 6.661824 7.546264 3.379604 2.140553 4.647788 3.845057 1.083498 2.696818 3.381337 2.140086 5.373646 7.905260 8.663185 6.502182 8.869727 8.450901 9.895747 4.928443 0.000000 2.991407 3.296855 4.965789 4.843220 2.740146 2.164656 2.656048 4.101863 3.362223 1.089623 4.841844 4.542786 3.308879 6.085796 5.986598 4.270531 6.573547 7.110570 6.930392 4.808009 3.651656 0.000000 4.527346 4.598162 5.995185 6.376920 3.400850 2.146409 3.970068 4.549039 2.639261 1.089368 4.799884 4.014206 4.589131 7.134987 7.458200 5.597151 7.838869 7.907356 8.512891 5.496940 2.401555 1.760375 0.000000 4.099856 4.672493 6.548638 6.381337 3.015020 2.149563 3.248046 4.270088 3.068538 1.092289 4.797009 4.306229 3.315439 7.738159 7.598564 5.823141 8.251440 8.739030 8.476944 5.081562 3.188498 1.755703 1.755953 0.000000 5.330361 5.147833 6.348474 7.312752 3.394543 3.887619 4.626044 2.143723 3.386167 5.387452 1.081918 2.149247 5.439931 7.569054 8.394868 6.245154 8.554673 8.077067 9.649821 2.468177 4.278336 5.905271 5.861847 5.857651 0.000000 6.167354 5.921992 7.054978 8.232073 3.861545 3.399639 5.349494 3.379418 2.142008 4.650256 2.146324 1.082238 6.160862 8.301992 9.322572 7.065392 9.401597 8.681464 10.647087 4.276968 2.459712 5.465907 4.689820 5.132491 2.480983 0.000000 3.120145 4.268359 6.497748 5.653204 2.815375 3.164609 2.138867 3.863833 4.365644 3.001555 4.898749 5.101791 1.092653 7.655792 6.957064 5.427303 7.902708 8.901977 7.598114 4.175187 4.990355 2.974515 4.046977 2.521071 5.794636 6.101741 0.000000 3.102763 4.256149 6.482364 5.640102 2.815972 3.770713 2.135706 3.268928 4.801900 4.223025 4.429097 5.078697 1.092382 7.639279 6.943303 5.413112 7.887114 8.883524 7.586486 3.156913 5.668230 4.222995 5.298013 3.982521 5.087083 6.077799 1.751456 0.000000 2.507900 3.849586 5.989653 4.625799 3.473850 4.286809 2.145966 4.321727 5.583731 4.234535 5.614907 6.145053 1.088817 6.993857 5.872996 4.743683 6.987761 8.372760 6.301446 4.229452 6.348866 3.810058 5.297328 4.036216 6.384853 7.207087 1.771078 1.772201 0.000000 5.945997 5.087088 3.345932 3.351948 7.833149 8.415350 7.180317 8.196515 9.276506 8.463309 9.085988 9.592891 8.255527 2.158292 2.156360 3.726115 1.081545 2.736557 2.731467 7.993642 9.878992 7.579528 8.820115 9.278289 9.550293 10.400526 8.942370 8.926657 7.975665 0.000000 2.057733 1.013937 2.381521 3.217073 2.391869 3.018430 2.490519 2.811462 3.820164 3.665579 3.675979 4.105905 3.977460 3.705119 4.288938 2.032332 4.527838 4.657251 5.617521 3.070538 4.623329 3.278424 4.230580 4.542657 4.403195 5.038193 4.514481 4.504459 4.436308 5.588476 0.000000 6.549621 5.333900 3.130813 4.718884 7.708622 8.225394 7.560500 7.707817 8.703487 8.640797 8.229055 8.714000 8.904205 2.135730 4.117755 4.257992 2.826958 1.091039 5.229085 7.559892 9.287663 8.018556 8.864073 9.617431 8.478408 9.305414 9.598386 9.414009 8.948652 2.808745 5.345265 0.000000 5.962840 4.636828 2.522135 4.717200 6.691958 6.983490 6.801733 6.747855 7.311285 7.403804 7.099488 7.374943 8.242508 2.145185 4.518742 3.852793 3.410818 1.087336 5.878037 6.825244 7.788701 6.900048 7.488638 8.443290 7.429338 7.895285 8.800164 8.789617 8.462694 3.790279 4.380436 1.767281 0.000000 6.589195 5.372367 3.161380 4.726463 7.760405 8.022270 7.603693 8.032007 8.532818 8.166353 8.550570 8.791055 8.946661 2.137925 4.102971 4.283490 2.798549 1.090490 5.200300 8.086976 8.953806 7.481818 8.231567 9.162986 8.979909 9.387058 9.483539 9.620861 8.983215 2.751633 5.391735 1.751975 1.768890 0.000000 5.709718 5.424366 4.713163 3.160690 8.023349 8.620766 6.957572 8.687536 9.766189 8.335099 9.828148 10.322790 7.615776 4.100105 2.137555 4.272250 2.794200 5.199520 1.090765 8.470744 10.361864 7.298310 8.825128 8.898442 10.454687 11.276967 8.225389 8.393774 7.020549 2.748169 6.259643 5.480867 6.124663 5.161849 0.000000 4.656721 4.723030 4.710145 2.520814 7.090231 7.860929 5.851003 7.732577 9.097801 7.655122 8.990999 9.609552 6.293797 4.519855 2.146340 3.844174 3.407819 5.879091 1.087484 7.407450 9.796966 6.654503 8.328199 8.082534 9.607436 10.626381 6.988511 6.988674 5.584356 3.785950 5.686296 6.158454 6.664585 6.127652 1.768511 0.000000 5.664044 5.396714 4.713618 3.135182 7.987461 8.827523 6.913980 8.407165 9.939395 8.812952 9.574479 10.284211 7.560952 4.118664 2.137191 4.254816 2.822708 5.228562 1.091000 7.984491 10.676791 7.855971 9.434151 9.373911 10.053937 11.239448 8.354043 8.152241 6.961993 2.800336 6.238494 5.221892 6.158357 5.477974 1.752033 1.767842 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2738,-1.3864,-.2811;.2802,-.1706,-.148;2.0006,1.2828,.0427;2.4259,-1.0537,-.1108;-2.4707,-.3118,-.286;-3.0719,.0767,.9167;-1.5461,-1.4772,-.3341;-2.7418,.3834,-1.4626;-3.9458,1.1618,.8977;-2.8169,-.664,2.1961;-3.6176,1.4583,-1.4635;-4.2228,1.8457,-.2767;-2.1629,-2.8278,-.477;3.3037,1.5186,.1215;3.7323,-.8113,-.0286;1.6285,.0066,-.0706;4.2255,.4794,.0903;3.756,2.9363,.2425;4.6625,-1.9791,-.0675;-2.267,.0733,-2.3857;-4.4163,1.4748,1.8221;-1.7909,-1.0231,2.2714;-3.0113,-.0292,3.0597;-3.4702,-1.5352,2.282;-3.8233,1.989,-2.3836;-4.9071,2.684,-.2628;-2.8513,-3.0285,.3474;-2.7517,-2.8848,-1.3953;-1.4083,-3.6125,-.4973;5.288,.6704,.1568;-.2942,.664,-.1081;4.3767,3.2139,-.6107;2.9127,3.621,.2917;4.3671,3.0716,1.1354;5.2953,-1.9964,.8208;4.1204,-2.92,-.1247;5.3286,-1.9107,-.9288; 0.6795337 0.1971664 0.1712689 -14.36671 -14.34735 -14.30800 -14.30553 -10.27415 -10.22548 -10.22514 -10.21608 -10.18744 -10.18385 -10.17673 -10.17351 -10.17204 -10.17103 -10.16301 -10.16121 -10.15999 -10.15946 -10.15878 -1.04581 -0.98796 -0.90203 -0.88061 -0.85806 -0.79542 -0.77773 -0.75944 -0.74526 -0.72415 -0.70096 -0.68906 -0.64028 -0.63459 -0.61614 -0.59548 -0.57139 -0.53896 -0.53283 -0.51764 -0.48079 -0.48007 -0.47202 -0.46482 -0.44021 -0.42783 -0.42553 -0.41885 -0.41877 -0.41382 -0.40994 -0.40708 -0.40217 -0.39085 -0.38607 -0.38391 -0.37258 -0.37038 -0.36134 -0.35254 -0.34603 -0.32118 -0.30580 -0.28667 -0.28569 -0.26116 -0.25706 -0.25142 -0.21714 -0.03359 -0.02718 -0.01993 -0.01380 0.00282 0.01430 0.01516 0.02012 0.02452 0.02930 0.03494 0.04251 0.04405 0.04521 0.04974 0.05341 0.05567 0.06333 0.06764 0.06918 0.07171 0.07851 0.07901 0.08150 0.08608 0.09050 0.09485 0.09737 0.10170 0.10883 0.11054 0.11591 0.11681 0.12041 0.12190 0.12677 0.13145 0.13597 0.13859 0.14298 0.15174 0.15441 0.15627 0.15923 0.16085 0.16613 0.16719 0.17090 0.17410 0.17810 0.18309 0.18527 0.18728 0.19142 0.19444 0.19768 0.19880 0.19959 0.20483 0.20866 0.21040 0.21476 0.21509 0.21926 0.22345 0.22562 0.22666 0.23069 0.23121 0.23287 0.23961 0.24482 0.24695 0.24766 0.25160 0.25504 0.26053 0.26568 0.26583 0.26700 0.26957 0.27238 0.27524 0.28242 0.28674 0.29008 0.29177 0.29629 0.30340 0.30444 0.31481 0.31844 0.32491 0.32883 0.33316 0.33591 0.33801 0.34339 0.34924 0.35283 0.36269 0.36558 0.37263 0.37600 0.38590 0.38598 0.39697 0.40549 0.41491 0.42281 0.42560 0.43229 0.44141 0.44633 0.44663 0.44966 0.45863 0.46690 0.46991 0.47270 0.49254 0.49804 0.51183 0.51722 0.52536 0.53169 0.53481 0.53934 0.54904 0.55773 0.56303 0.56903 0.57297 0.57794 0.58512 0.59399 0.59604 0.60022 0.60593 0.60890 0.61698 0.62404 0.63400 0.63930 0.64381 0.64610 0.65477 0.65700 0.66687 0.67432 0.67947 0.69249 0.69505 0.70502 0.70614 0.71151 0.71757 0.72181 0.72806 0.72995 0.73350 0.73761 0.74321 0.76031 0.76327 0.76496 0.77051 0.78353 0.79042 0.79896 0.80267 0.80537 0.81268 0.82089 0.82875 0.83870 0.84557 0.85642 0.86284 0.86427 0.88457 0.89693 0.89949 0.90448 0.92072 0.92921 0.93783 0.94121 0.94592 0.95715 0.96604 0.97382 0.97749 0.99048 0.99595 1.00287 1.00768 1.01451 1.02270 1.03080 1.03703 1.03974 1.04691 1.05646 1.06875 1.07480 1.08778 1.09740 1.10331 1.11020 1.12477 1.13302 1.14276 1.17460 1.20007 1.21258 1.22050 1.25502 1.26609 1.29177 1.31487 1.32946 1.33602 1.34289 1.36232 1.37368 1.38868 1.41207 1.42083 1.43391 1.43969 1.45125 1.45762 1.46237 1.46674 1.46863 1.48387 1.49167 1.50304 1.51424 1.52145 1.53569 1.54106 1.54478 1.55260 1.56529 1.57697 1.57863 1.58280 1.59047 1.59178 1.59888 1.60508 1.60993 1.62104 1.63301 1.63664 1.64002 1.65410 1.65631 1.66692 1.67065 1.69434 1.69756 1.70572 1.71254 1.72848 1.73568 1.74300 1.75652 1.76005 1.76651 1.78427 1.80353 1.80527 1.80923 1.81513 1.83756 1.84515 1.84804 1.87691 1.88559 1.90601 1.91068 1.93141 1.93890 1.94829 1.95243 1.95604 1.96740 1.97056 1.98017 2.01549 2.01722 2.02908 2.03646 2.04250 2.05001 2.05591 2.06344 2.06983 2.08465 2.09381 2.13631 2.14554 2.15412 2.16362 2.18215 2.18326 2.20795 2.21944 2.22957 2.25267 2.25773 2.29242 2.31181 2.32665 2.35895 2.37401 2.38970 2.39758 2.40655 2.41552 2.42148 2.42716 2.43959 2.47504 2.47956 2.48768 2.49023 2.49784 2.51012 2.53132 2.53377 2.53771 2.54238 2.55337 2.55888 2.57084 2.58063 2.58126 2.58891 2.59849 2.60535 2.61931 2.64225 2.64533 2.64790 2.66226 2.68181 2.69879 2.70516 2.71103 2.71723 2.72725 2.73339 2.74052 2.74925 2.75387 2.76268 2.77622 2.78780 2.79468 2.80150 2.81514 2.82869 2.83244 2.86239 2.87834 2.88498 2.89808 2.91686 2.93077 2.93835 2.94944 2.95285 2.96081 2.96259 2.96644 2.97444 2.98648 2.99896 3.01367 3.03442 3.05564 3.08066 3.11002 3.15384 3.19885 3.20468 3.22991 3.24681 3.28658 3.31855 3.36936 3.38145 3.43340 3.44813 3.48852 3.51448 3.55706 3.56242 3.59714 3.66005 3.67615 3.70569 3.79910 3.80011 3.80692 3.81336 3.83104 3.86792 3.87340 3.87604 3.88394 3.88576 3.91068 3.93990 3.96261 4.00648 4.04266 4.04490 4.05900 4.12824 4.18138 4.22956 4.24655 4.27746 4.36376 4.37515 4.44850 4.53623 4.60936 4.84179 4.86470 5.13210 5.34763 5.55845 23.61962 23.77543 23.92970 23.93536 23.94217 23.94553 23.98816 23.99728 24.00305 24.01755 24.04229 24.11538 24.12656 24.14194 24.21779 35.58894 35.62414 35.72512 35.74382 1-A. -0.4077 1.9676 0.7154 2.1329 -83.0149 -111.9144 -108.1950 3.7848 -0.9628 -1.2896 18.0265 -10.8730 -7.1535 3.7848 -0.9628 -1.2896 124.5554 7.2186 -1.1002 -4.7096 27.1499 16.3754 -17.5764 3.5158 0.0974 4.1038 -6024.6878 -1715.2590 -617.0956 -69.4585 -50.7236 44.3212 -2.7984 -3.0344 -5.1077 -1212.9660 -1161.2086 -392.4830 -4.8788 13.1055 -12.8544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4529,1.481,.3506;.153,.2588,.339;1.9094,-1.1892,.3778;2.3005,1.1735,.5354;-2.5671,.3242,-.1491;-2.5122,-.3114,-1.4056;-1.7212,1.5233,.138;-3.4295,-.1517,.8452;-3.3322,-1.4253,-1.62;-1.5985,.1918,-2.4948;-4.2325,-1.2666,.615;-4.1816,-1.9044,-.6237;-2.4098,2.8532,.184;3.2264,-1.4133,.4578;3.6213,.9375,.6184;1.5136,.0976,.4223;4.1323,-.3575,.5827;3.6822,-2.8407,.4067;4.5152,2.134,.7481;-3.4643,.355,1.8037;-3.3041,-1.9197,-2.5854;-.5498,-.0127,-2.2561;-1.8255,-.2911,-3.4466;-1.694,1.2734,-2.6257;-4.8922,-1.6308,1.3943;-4.8046,-2.7707,-.817;-2.8986,3.0557,-.7752;-3.1966,2.8442,.9458;-1.7056,3.6564,.4058;5.1964,-.5409,.6483;-.3954,-.5861,.2085;3.2223,-3.4121,1.2182;3.3683,-3.3015,-.5346;4.7667,-2.9175,.4916;5.5648,1.8454,.813;4.3831,2.7961,-.1128;4.2497,2.7067,1.6416; 0.000000 1.364180 0.000000 3.565321 2.276718 0.000000 2.776657 2.342431 2.400054 0.000000 2.461315 2.764345 4.754749 4.988357 0.000000 3.246195 3.236062 4.847893 5.397625 1.409150 0.000000 1.286696 2.269758 4.538349 4.056380 1.495298 2.524756 0.000000 3.430804 3.641255 5.458821 5.889359 1.399593 2.435843 2.494778 0.000000 4.540898 4.338190 5.614354 6.567022 2.410198 1.399652 3.792024 2.776441 0.000000 3.327288 3.332071 4.739703 5.034681 2.541215 1.508051 2.952865 3.824411 2.526992 0.000000 4.680229 4.651400 6.147009 6.974260 2.426485 2.820467 3.783828 1.393104 2.414768 4.328481 0.000000 5.129675 4.939111 6.214077 7.268716 2.792535 2.436412 4.287512 2.407381 1.394151 3.816715 1.394269 0.000000 2.395822 3.649988 5.918958 5.013121 2.555690 3.542815 1.498289 3.241345 4.733898 3.862200 4.525506 5.140649 0.000000 4.682459 3.500819 1.338260 2.748582 6.078801 6.133342 5.762295 6.785410 6.879800 5.879958 7.461984 7.502566 7.074158 0.000000 4.119003 3.545136 2.740725 1.344295 6.265954 6.578485 5.395946 7.138015 7.677489 6.123308 8.157235 8.396698 6.342897 2.389166 0.000000 2.405429 1.372675 1.347078 1.337719 4.126785 4.440234 3.546452 4.967405 5.474611 4.266559 5.908986 6.126776 4.800297 2.284206 2.277345 0.000000 4.945507 4.034134 2.382218 2.387831 6.773682 6.935781 6.164296 7.569125 7.855575 6.528028 8.414134 8.542186 7.298369 1.396781 1.392663 2.662781 0.000000 5.981585 4.697544 2.422993 4.247310 7.027040 6.931984 6.950760 7.615674 7.437181 6.745417 8.072402 7.986034 8.341573 1.499326 3.784686 3.651950 2.529834 0.000000 5.026598 4.765815 4.239272 2.423418 7.364820 7.746179 6.295895 8.267542 8.936316 7.187946 9.386411 9.686350 6.985066 3.785348 1.499174 3.641821 2.526204 5.055574 0.000000 3.528148 3.903734 5.770140 5.959121 2.149273 3.413253 2.679133 1.084703 3.861106 4.688772 2.152306 3.392889 3.158547 7.050029 7.207616 5.172429 7.727003 7.952102 8.243295 0.000000 5.321137 5.024900 6.041119 7.121713 3.393139 2.146092 4.666537 3.861440 1.085036 2.715835 3.395776 2.149037 5.590116 7.222528 8.147993 6.027117 8.232722 7.655653 9.417385 4.946096 0.000000 3.005867 2.702221 3.790685 4.162126 2.936365 2.159507 3.076171 4.234374 3.184586 1.094827 4.835072 4.408310 4.198357 4.856577 5.153994 3.382790 5.486305 5.744363 6.267993 5.011089 3.366242 0.000000 4.409482 4.306709 5.420530 5.918197 3.435422 2.153522 4.019023 4.583931 2.625464 1.091212 4.821052 4.015334 4.838311 6.482663 6.906632 5.125318 7.192693 7.189046 7.980068 5.537969 2.362289 1.767007 0.000000 3.231374 3.637320 5.298113 5.094904 2.792286 2.160924 2.775105 4.134053 3.313313 1.093671 4.837160 4.504992 3.301841 6.398132 6.236120 4.578332 6.848287 7.417838 7.118788 4.857681 3.576353 1.760610 1.771743 0.000000 5.520880 5.489825 6.891328 7.767663 3.407352 3.904490 4.645612 2.151459 3.400270 5.412509 1.084028 2.156904 5.266241 8.175296 8.926258 6.705725 9.149956 8.715451 10.153389 2.479895 4.294583 5.899159 5.885090 5.901161 0.000000 6.194941 5.923816 7.000461 8.238171 3.876876 3.413168 5.371885 3.393063 2.150104 4.676546 2.154147 1.084373 6.193901 8.244025 9.317020 7.048580 9.362190 8.574809 10.647280 4.293488 2.470377 5.270747 4.683830 5.413137 2.489336 0.000000 3.119080 4.286747 6.516591 5.682519 2.821878 3.447259 2.137424 3.632499 4.580409 3.584506 4.732200 5.125574 1.095469 7.681629 6.995584 5.445356 7.932690 8.914662 7.624639 3.776852 5.309929 4.138166 4.414641 2.837563 5.535732 6.130298 0.000000 3.120956 4.274582 6.531664 5.759988 2.818826 3.994417 2.138735 3.006652 4.982969 4.628896 4.252173 5.097378 1.095233 7.721313 7.087038 5.477576 8.005956 8.940159 7.746962 2.646498 5.930924 5.041744 5.568116 4.181016 4.806466 6.100823 1.759406 0.000000 2.510924 3.873312 6.045628 4.714920 3.486280 4.435662 2.149954 4.203192 5.707252 4.519747 5.537583 6.173605 1.091009 7.073116 5.984437 4.798829 7.086890 8.440445 6.413547 3.993344 6.526517 4.677962 5.517106 3.855970 6.251922 7.239222 1.782964 1.781676 0.000000 6.007595 5.115775 3.361189 3.367224 7.852168 7.980824 7.237006 8.636877 8.869220 7.522408 9.456843 9.561549 8.342010 2.162931 2.160463 3.744546 1.081765 2.764124 2.762117 8.783213 9.198710 6.460094 8.132460 7.841399 10.174676 10.350765 8.971674 9.054807 8.081703 0.000000 2.072765 1.015695 2.388482 3.235886 2.381752 2.676137 2.492381 3.130397 3.559771 3.059495 3.918093 4.094567 3.985793 3.723426 4.315511 2.039019 4.548924 4.663646 5.639574 3.584398 4.247942 2.535130 3.936011 3.629982 4.766378 5.026403 4.527255 4.489642 4.444579 5.609272 0.000000 6.180850 4.865158 2.715010 4.726951 7.024775 7.027381 7.068489 7.417270 7.413780 7.072151 7.780880 7.777113 8.487891 2.138594 4.408917 3.983913 3.250035 1.093836 5.714245 7.697066 7.699940 6.152702 7.548593 7.803830 8.309621 8.305715 9.125365 8.967642 8.655010 3.530669 4.700453 0.000000 6.185273 4.876199 2.724416 4.723430 6.965872 6.654314 7.045126 7.618045 7.042330 6.380837 7.952039 7.678551 8.472451 2.137857 4.400343 3.988666 3.240260 1.093990 5.701397 8.094533 7.115918 5.397357 6.672138 7.136469 8.645664 8.194968 8.930051 9.113674 8.662652 3.515964 4.700155 1.762294 0.000000 6.827251 5.603474 3.341259 4.777109 8.043901 7.960788 7.870113 8.657476 8.501601 7.687847 9.150233 9.074238 9.213986 2.153269 4.023642 4.436051 2.639057 1.090555 5.064338 8.954320 8.694933 6.652316 8.115693 8.307952 9.785943 9.661446 9.800067 9.839609 9.225786 2.420243 5.671287 1.776938 1.776539 0.000000 6.046462 5.659501 4.770754 3.344316 8.328790 8.649406 7.324326 9.213408 9.786349 8.061596 10.281600 10.541226 8.062629 4.026564 2.153905 4.429409 2.637743 5.066440 1.090524 9.204773 10.216797 7.089424 8.793479 8.052435 11.035004 11.466884 8.695833 8.819179 7.503679 2.420145 6.465455 5.769979 5.755944 4.839985 0.000000 5.033005 4.953373 4.716213 2.718518 7.376830 7.672861 6.240637 8.404985 8.922807 6.945203 9.553210 9.783128 6.799605 4.402565 2.137607 3.975190 3.239112 5.703951 1.094083 8.438819 9.351238 6.067616 7.693590 6.750082 10.387504 10.765609 7.316394 7.653407 6.171013 3.518009 5.863179 6.454551 6.195854 5.758328 1.776961 0.000000 5.028251 4.946914 4.717244 2.715478 7.439922 8.007344 6.270000 8.232515 9.230134 7.591838 9.422766 9.873219 6.818706 4.407132 2.138150 3.972438 3.244128 5.711494 1.093974 8.066128 9.814844 6.754386 8.472572 7.455938 10.121733 10.863992 7.553890 7.479975 6.155875 3.525614 5.871402 6.218928 6.450685 5.763849 1.777122 1.761766 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3305,-1.5061,-.2272;.226,-.2617,-.2803;1.9199,1.2592,-.2476;2.4084,-1.0828,-.0561;-2.5326,-.4077,-.1784;-2.684,.3724,.9853;-1.6141,-1.5876,-.1929;-3.2549,-.0958,-1.3359;-3.5632,1.4606,.9425;-1.9239,.0471,2.2466;-4.1197,.9961,-1.3609;-4.2726,1.7762,-.2155;-2.2438,-2.947,-.172;3.2261,1.539,-.1671;3.7185,-.7913,.0205;1.578,-.0424,-.189;4.1752,.5233,-.0313;3.6216,2.984,-.2279;4.6611,-1.9478,.1672;-3.1316,-.7122,-2.2199;-3.6938,2.0653,1.8338;-.8589,.2753,2.1356;-2.3042,.6259,3.0899;-2.0015,-1.0152,2.4947;-4.6696,1.2327,-2.2647;-4.9458,2.6263,-.2206;-2.8612,-3.0605,.7257;-2.91,-3.0672,-1.033;-1.4883,-3.7338,-.1912;5.2307,.7516,.0326;-.3635,.5637,-.3339;3.2671,3.4324,-1.1605;3.1577,3.5351,.5954;4.7037,3.1053,-.167;5.6987,-1.6157,.2167;4.4261,-2.5105,1.0756;4.5489,-2.6338,-.6776; 0.6762969 0.2021300 0.1740440 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= 544 544 544 544 544 MxSgAt= 37 MxSgA2= 37. 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= 526 RedAO= T EigKep= 1.42D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.20D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 -1.60419092e-01 7.74102554e-01 2.81472407e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004763600 0.012624565 0.001356860 -0.002212840 -0.008562111 -0.000929065 -0.006850124 -0.009830660 -0.001391095 -0.003206909 0.010021702 -0.000180548 0.001235744 0.000799460 0.000472692 0.000667862 0.000998942 -0.002656323 -0.010010337 0.002478014 -0.001218876 0.000513044 0.001371853 0.005378874 -0.001478739 -0.001961106 -0.004260543 0.001928381 0.000797343 -0.003984402 -0.001726598 -0.002319745 0.004213673 -0.002907279 -0.004234034 -0.000754611 -0.001266501 0.004398165 -0.000438717 0.007224051 -0.004645309 0.000901418 0.008715014 0.001836901 0.001388191 -0.002376789 0.000285601 -0.000297146 0.004376354 -0.000519036 0.000793911 0.001000993 -0.004163847 0.000073450 0.002274478 0.003686581 0.000405216 0.000612319 0.000569126 0.000845130 -0.000159308 -0.000263223 -0.001239733 0.001621218 0.000609440 0.001107390 -0.000399967 -0.001363373 -0.001282781 -0.001268689 0.001835584 0.000233575 -0.000600105 -0.000709177 0.001261483 -0.000937461 -0.001287060 -0.000161961 -0.000797372 -0.000608322 -0.001760876 -0.001483436 -0.000629141 0.001638451 0.001787949 0.000807505 0.000332114 0.000686860 -0.000152489 0.000096576 -0.001292688 -0.001593622 -0.000380794 0.000868973 0.000091410 0.002147460 -0.001847707 -0.000740909 -0.000459456 0.001762031 0.000268513 -0.001590362 0.001573538 -0.000519144 -0.001525676 -0.001552619 0.001152598 -0.000245521 0.000763058 -0.000530996 0.002112020 0.012624565 0.003112421 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -801.699998142890 -801.700005680986 -0.000007538096 -801.700005733773 -0.000000052787 -801.700005765399 -0.000000031626 -801.700005768755 -0.000000003356 -801.700005769055 -0.000000000299 -801.700005769165 -0.000000000111 -801.700005769112 0.000000000053 -801.700005769141 -0.000000000029 -801.700005769 9 7.981018772705e+02 -4.565078581247e+03 1.614578875177e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605419884 LenY= 6605122314 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) PT301197.400S Mon Feb 6 17:01:26 2023 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.066169 -0.203871 -0.054878 -0.246149 0.560827 0.053545 -0.474932 -0.082474 -0.174532 -0.711826 -0.326114 -0.051699 -0.591891 0.462007 0.633270 -0.298824 -0.523971 -0.573577 -0.620147 0.156840 0.156974 0.159335 0.165358 0.190981 0.163234 0.162686 0.179034 0.180605 0.167821 0.160684 0.386473 0.185939 0.163967 0.182826 0.181521 0.163062 0.184064 -0.00000 -14.36743 -14.35080 -14.31052 -14.30834 -10.27906 -10.22927 -10.22893 -10.22085 -10.19098 -10.18775 -10.17951 -10.17644 -10.17493 -10.17405 -10.16771 -10.16419 -10.16287 -10.16241 -10.16084 -1.03672 -0.98115 -0.89764 -0.87740 -0.85551 -0.79293 -0.77666 -0.75864 -0.74330 -0.72275 -0.70182 -0.68792 -0.63733 -0.63301 -0.61284 -0.59468 -0.57006 -0.53571 -0.53147 -0.51517 -0.48141 -0.47727 -0.47170 -0.46117 -0.43970 -0.42714 -0.42578 -0.41964 -0.41662 -0.41294 -0.40748 -0.40472 -0.40149 -0.39242 -0.38856 -0.38581 -0.37411 -0.36854 -0.36076 -0.35247 -0.34616 -0.32189 -0.30145 -0.29099 -0.28721 -0.26145 -0.25846 -0.25241 -0.21898 -0.04224 -0.03236 -0.01747 -0.01551 0.00248 0.01342 0.01604 0.01937 0.02469 0.02843 0.03561 0.04185 0.04248 0.04646 0.05076 0.05185 0.05735 0.06136 0.06811 0.07031 0.07300 0.07717 0.07859 0.08077 0.08789 0.08870 0.09445 0.09774 0.10309 0.10672 0.11126 0.11224 0.11490 0.12074 0.12390 0.12896 0.13135 0.13613 0.13844 0.14323 0.14558 0.15021 0.15522 0.15712 0.16153 0.16332 0.16635 0.17034 0.17514 0.17940 0.17984 0.18504 0.18667 0.18822 0.19074 0.19506 0.19869 0.20074 0.20299 0.20566 0.20942 0.21568 0.21841 0.21930 0.22305 0.22686 0.22885 0.23099 0.23145 0.23399 0.23820 0.24236 0.24590 0.24783 0.25042 0.25442 0.25864 0.26343 0.26555 0.26865 0.27134 0.27522 0.27646 0.28051 0.28543 0.28672 0.29404 0.29794 0.29988 0.30317 0.30825 0.31178 0.31704 0.31999 0.32514 0.33047 0.33079 0.33709 0.34088 0.35208 0.35362 0.36007 0.36856 0.37069 0.37790 0.38686 0.39094 0.39729 0.40547 0.41212 0.41521 0.42087 0.42957 0.43681 0.44686 0.45295 0.45873 0.46592 0.47748 0.48044 0.48556 0.49011 0.49783 0.50453 0.51971 0.52455 0.54078 0.55056 0.55488 0.55702 0.56566 0.56744 0.57187 0.58038 0.58720 0.58893 0.59919 0.60245 0.60604 0.61063 0.61496 0.62047 0.63009 0.63400 0.63947 0.64158 0.65519 0.65707 0.66234 0.66891 0.67733 0.67963 0.68692 0.69836 0.70596 0.70995 0.71322 0.71617 0.72194 0.72543 0.73516 0.73729 0.74348 0.74619 0.74654 0.75580 0.76476 0.77352 0.78240 0.78369 0.79964 0.81143 0.81937 0.82975 0.83438 0.83897 0.84784 0.84998 0.85337 0.86439 0.87564 0.89462 0.89599 0.90585 0.91889 0.92677 0.93649 0.94315 0.94896 0.95668 0.96350 0.96971 0.97345 0.97923 0.98146 0.99754 0.99959 1.00999 1.01968 1.02196 1.02459 1.03391 1.04465 1.04875 1.05525 1.07553 1.08225 1.10131 1.10658 1.11268 1.12508 1.14748 1.16168 1.17835 1.21649 1.22781 1.23934 1.24321 1.24780 1.27491 1.31608 1.32454 1.34010 1.34304 1.36622 1.36918 1.37503 1.38782 1.40573 1.41495 1.42484 1.44171 1.45625 1.46159 1.46604 1.47352 1.49157 1.49965 1.50515 1.50619 1.51072 1.51698 1.53254 1.54731 1.55116 1.56226 1.56513 1.56668 1.57156 1.57507 1.58698 1.58762 1.59906 1.61364 1.61679 1.62155 1.62470 1.62941 1.64709 1.65743 1.67136 1.67477 1.69070 1.69888 1.70150 1.70832 1.73293 1.75071 1.75473 1.75655 1.76857 1.78108 1.78576 1.79765 1.80741 1.81985 1.82851 1.83283 1.83351 1.84322 1.85622 1.86534 1.88109 1.89270 1.91254 1.92398 1.92923 1.93700 1.94842 1.95318 1.96141 1.96843 1.98725 2.00436 2.01389 2.02774 2.04117 2.05309 2.05418 2.06208 2.07210 2.07958 2.10714 2.12911 2.15356 2.16602 2.18040 2.18938 2.20641 2.20928 2.22979 2.23352 2.23650 2.25278 2.26458 2.30285 2.32000 2.34035 2.35649 2.36128 2.37728 2.40036 2.40616 2.41203 2.41511 2.42096 2.45180 2.46148 2.46641 2.47465 2.48523 2.49244 2.51407 2.51739 2.52858 2.53149 2.53932 2.54516 2.55617 2.55882 2.57701 2.58441 2.59227 2.61005 2.61153 2.63986 2.64255 2.64588 2.66147 2.66612 2.68101 2.68770 2.70195 2.70976 2.71575 2.72059 2.73630 2.73931 2.75086 2.75655 2.76891 2.77922 2.79012 2.79808 2.80530 2.81933 2.83091 2.83995 2.86320 2.87025 2.87773 2.90458 2.91898 2.92848 2.94015 2.94592 2.95754 2.96427 2.97620 2.98918 3.00654 3.01353 3.02287 3.02904 3.04730 3.08271 3.10797 3.14209 3.18467 3.20747 3.21205 3.24751 3.27890 3.29810 3.34728 3.38167 3.39475 3.42179 3.44821 3.49255 3.53672 3.55013 3.58337 3.63350 3.67714 3.69154 3.77592 3.79904 3.80154 3.80383 3.81317 3.82574 3.84056 3.86264 3.87496 3.89652 3.90842 3.94483 3.96354 3.98035 4.03317 4.03669 4.04739 4.11238 4.17602 4.21025 4.25079 4.27396 4.34908 4.37723 4.43400 4.53401 4.59141 4.81446 4.85062 5.10698 5.32102 5.51756 23.61648 23.75702 23.89531 23.90466 23.92054 23.92746 23.96876 23.97829 23.99190 24.00508 24.02844 24.08672 24.09764 24.11306 24.18753 35.56782 35.60081 35.69681 35.72117 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.101206 -0.165059 -0.088360 -0.246064 0.822920 -0.254472 -0.335751 -0.094295 -0.284864 -0.703043 -0.213299 -0.091584 -0.618836 0.449795 0.588309 -0.309237 -0.588047 -0.525196 -0.535468 0.163146 0.157875 0.183852 0.166782 0.179778 0.165948 0.165337 0.181648 0.184446 0.169430 0.162836 0.371629 0.175592 0.176891 0.169022 0.167565 0.176341 0.175641 -0.00000 -2.08642583e-01 8.76787787e-01 2.83542596e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5303 2.2286 0.7207 2.4015 -85.2275 -111.0176 -108.8952 3.8513 2.2989 1.2221 16.4859 -9.3042 -7.1818 3.8513 2.2989 1.2221 113.4071 9.7544 0.9096 -4.1976 27.2797 -10.5917 -21.1331 0.9759 3.8415 -5.7797 -5918.8300 -1729.8582 -605.9598 -86.0163 85.6005 47.9679 5.7180 11.6228 9.6002 -1193.6903 -1145.8780 -387.3483 -5.1974 -8.5938 -11.8687 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -801.7000058 2.851E-9 4.676E-6 12.6335795,-7.2693633,-5.3642162,-2.0493255,0.5702182,0.3218665 C01 [X(C15H18N4)] -0.1215039 -0.841687 -0.4116852 0.000008845 -0.000006067 0.000005104 0.000005451 0.000003300 0.000002004 -0.000019075 -0.000004987 0.000000415 -0.000010921 0.000009637 0.000002393 -0.000001934 -0.000002610 0.000001664 -0.000000371 0.000005457 0.000002294 -0.000007557 0.000007365 -0.000006236 0.000002536 -0.000000149 0.000001931 -0.000001615 -0.000000622 0.000002782 -0.000001144 0.000000377 -0.000000685 -0.000000919 0.000001496 0.000001248 0.000000392 0.000001800 0.000001936 0.000003687 -0.000001091 -0.000001255 0.000019307 -0.000001189 0.000000781 0.000019304 -0.000007794 -0.000000529 -0.000006362 -0.000000868 -0.000009949 -0.000003279 0.000001794 -0.000000586 0.000006633 -0.000004599 -0.000004002 -0.000002247 -0.000001961 -0.000010552 0.000001424 0.000001429 0.000001674 -0.000002694 0.000001600 0.000001428 -0.000000707 -0.000000630 0.000002486 -0.000002325 0.000001438 0.000001273 0.000000229 0.000001143 0.000000907 0.000000686 0.000002231 0.000002848 -0.000001644 0.000002272 0.000002066 -0.000000603 -0.000000662 0.000002838 0.000001892 0.000002331 0.000004022 0.000001951 0.000000777 -0.000000389 0.000000456 -0.000001723 -0.000005012 -0.000002812 0.000000569 0.000000727 -0.000003846 -0.000000503 -0.000002581 -0.000004540 -0.000002124 0.000000249 -0.000002838 -0.000000773 -0.000001757 0.000001800 -0.000001723 -0.000000093 0.000000884 -0.000002306 0.000000060 0.000001959 -0.000002637 0.000000496 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4529,1.481,.3506;.153,.2588,.339;1.9094,-1.1892,.3778;2.3005,1.1735,.5354;-2.5671,.3242,-.1491;-2.5122,-.3114,-1.4056;-1.7212,1.5233,.138;-3.4295,-.1517,.8452;-3.3322,-1.4253,-1.62;-1.5985,.1918,-2.4948;-4.2325,-1.2666,.615;-4.1816,-1.9044,-.6237;-2.4098,2.8532,.184;3.2264,-1.4133,.4578;3.6213,.9375,.6184;1.5136,.0976,.4223;4.1323,-.3575,.5827;3.6822,-2.8407,.4067;4.5152,2.134,.7481;-3.4643,.355,1.8037;-3.3041,-1.9197,-2.5854;-.5498,-.0127,-2.2561;-1.8255,-.2911,-3.4466;-1.694,1.2734,-2.6257;-4.8922,-1.6308,1.3943;-4.8046,-2.7707,-.817;-2.8986,3.0557,-.7752;-3.1966,2.8442,.9458;-1.7056,3.6564,.4058;5.1964,-.5409,.6483;-.3954,-.5861,.2085;3.2223,-3.4121,1.2182;3.3683,-3.3015,-.5346;4.7667,-2.9175,.4916;5.5648,1.8454,.813;4.3831,2.7961,-.1128;4.2497,2.7067,1.6416; Gaussian 16 GINC-HASSIO APULGAR Optimization ferimzone_Z CONF12 water EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4529,1.481,.3506;.153,.2588,.339;1.9094,-1.1892,.3778;2.3005,1.1735,.5354;-2.5671,.3242,-.1491;-2.5122,-.3114,-1.4056;-1.7212,1.5233,.138;-3.4295,-.1517,.8452;-3.3322,-1.4253,-1.62;-1.5985,.1918,-2.4948;-4.2325,-1.2666,.615;-4.1816,-1.9044,-.6237;-2.4098,2.8532,.184;3.2264,-1.4133,.4578;3.6213,.9375,.6184;1.5136,.0976,.4223;4.1323,-.3575,.5827;3.6822,-2.8407,.4067;4.5152,2.134,.7481;-3.4643,.355,1.8037;-3.3041,-1.9197,-2.5854;-.5498,-.0127,-2.2561;-1.8255,-.2911,-3.4466;-1.694,1.2734,-2.6257;-4.8922,-1.6308,1.3943;-4.8046,-2.7707,-.817;-2.8986,3.0557,-.7752;-3.1966,2.8442,.9458;-1.7056,3.6564,.4058;5.1964,-.5409,.6483;-.3954,-.5861,.2085;3.2223,-3.4121,1.2182;3.3683,-3.3015,-.5346;4.7667,-2.9175,.4916;5.5648,1.8454,.813;4.3831,2.7961,-.1128;4.2497,2.7067,1.6416; Optimization ferimzone_Z CONF12 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/gaussian/water/CONF12/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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3642 1.2867 1.3727 1.0157 1.3383 1.3471 1.3443 1.3377 1.4092 1.4953 1.3996 1.3997 1.5081 1.4983 1.3931 1.0847 1.3942 1.085 1.0948 1.0912 1.0937 1.3943 1.084 1.0844 1.0955 1.0952 1.091 1.3968 1.4993 1.3927 1.4992 1.0818 1.0938 1.094 1.0906 1.0905 1.0941 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 117.7621 123.0202 120.4341 116.4433 116.5583 116.2315 120.7197 120.2776 118.9986 118.2046 121.1396 120.6557 124.2664 118.4955 117.2376 120.6545 119.2574 120.0876 121.4018 118.932 119.6659 111.1345 110.8739 111.3192 107.863 107.1207 108.3698 119.4633 120.0604 120.4762 119.9939 119.8173 120.1882 110.0172 110.1355 111.2917 106.859 109.2637 109.1645 121.135 117.1623 121.7027 121.4768 116.8154 121.7076 113.6679 119.5865 126.7455 117.8522 121.0138 121.1339 110.1356 110.0677 111.514 107.3172 108.8728 108.8254 111.5785 110.053 110.1027 108.8589 108.8815 107.2541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 173.4421 -2.7451 -1.3554 178.3627 -179.249 0.7612 -2.9203 177.0898 0.0876 -179.8723 -179.8467 0.1423 0.2342 -179.8934 179.6858 -0.3026 -179.6518 0.2403 -0.3968 179.4953 -74.1934 106.0852 106.5421 -73.1792 0.7636 -179.5084 -179.9685 -0.2406 -0.1749 179.6008 179.9325 -0.2918 71.0462 -168.9951 -48.2722 -109.0643 10.8943 131.6173 121.1627 -121.2997 -0.091 -59.0994 58.4382 179.6469 -0.5468 179.6009 179.7276 -0.1247 0.3889 -179.8899 -179.3851 0.3361 -0.0255 -179.7457 179.8262 0.106 -0.1358 179.9358 179.8222 -0.1062 -58.2941 59.8358 -179.2821 121.7463 -120.1238 0.7583 -0.0335 179.8948 -179.8996 0.0287 179.7546 -59.2883 58.7351 -0.3733 120.5838 -121.3928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00047 0.00077 0.00231 0.00259 0.00484 0.00915 0.01195 0.01259 0.01599 0.01715 0.01751 0.01824 0.02045 0.02101 0.02139 0.02273 0.02452 0.02463 0.02550 0.02683 0.02792 0.02803 0.02903 0.05247 0.05354 0.05381 0.05390 0.05545 0.05618 0.05623 0.05625 0.05770 0.06970 0.10820 0.11389 0.11670 0.12093 0.12131 0.12191 0.12193 0.12234 0.12423 0.12675 0.13673 0.14030 0.14153 0.14409 0.14688 0.14785 0.14811 0.14978 0.17250 0.17483 0.18813 0.19160 0.19272 0.19593 0.19835 0.20296 0.21262 0.21535 0.22139 0.22244 0.24429 0.25411 0.28857 0.30182 0.30430 0.31353 0.31928 0.31972 0.32784 0.32915 0.33168 0.33205 0.33233 0.33645 0.33728 0.33816 0.34317 0.34352 0.34381 0.34524 0.34834 0.35436 0.35563 0.35618 0.35784 0.35893 0.36353 0.38324 0.40985 0.42479 0.44325 0.45397 0.45878 0.45952 0.46106 0.48292 0.49798 0.50176 0.53236 0.57674 0.74202 Angle between quadratic step and forces= 78.31 degrees. 1 2 0.00035111 0.00000011 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.57793 2.43150 2.59398 1.91938 2.52895 2.54561 2.54035 2.52792 2.66291 2.82570 2.64485 2.64496 2.84980 2.83136 2.63258 2.04979 2.63456 2.05042 2.06892 2.06209 2.06674 2.63479 2.04852 2.04917 2.07014 2.06969 2.06171 2.63953 2.83332 2.63175 2.83303 2.04424 2.06705 2.06734 2.06085 2.06079 2.06752 2.06731 2.05534 2.14711 2.10197 2.03232 2.03433 2.02862 2.10696 2.09924 2.07692 2.06306 2.11428 2.10584 2.16886 2.06814 2.04618 2.10582 2.08143 2.09592 2.11886 2.07575 2.08856 1.93966 1.93511 1.94289 1.88256 1.86961 1.89141 2.08503 2.09545 2.10271 2.09429 2.09121 2.09768 1.92016 1.92223 1.94241 1.86504 1.90701 1.90528 2.11421 2.04487 2.12411 2.12017 2.03881 2.12420 1.98388 2.08718 2.21213 2.05691 2.11209 2.11419 1.92223 1.92104 1.94629 1.87304 1.90019 1.89936 1.94741 1.92079 1.92165 1.89995 1.90034 1.87194 3.02714 -0.04791 -0.02366 3.11302 -3.12848 0.01329 -0.05097 3.09080 0.00153 -3.13936 -3.13892 0.00248 0.00409 -3.13973 3.13611 -0.00528 -3.13552 0.00419 -0.00692 3.13278 -1.29492 1.85154 1.85951 -1.27722 0.01333 -3.13301 -3.14104 -0.00420 -0.00305 3.13463 3.14041 -0.00509 1.23999 -2.94952 -0.84251 -1.90353 0.19014 2.29715 2.11469 -2.11708 -0.00159 -1.03148 1.01994 3.13543 -0.00954 3.13463 3.13684 -0.00218 0.00679 -3.13967 -3.13086 0.00587 -0.00044 -3.13715 3.13856 0.00185 -0.00237 3.14047 3.13849 -0.00185 -1.01742 1.04433 -3.12906 2.12487 -2.09656 0.01323 -0.00058 3.13976 -3.13984 0.00050 3.13731 -1.03478 1.02512 -0.00652 2.10458 -2.11870 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00004 -0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00005 0.00001 0.00003 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00006 0.00002 0.00001 -0.00003 0.00001 0.00005 0.00001 0.00005 -0.00006 0.00004 -0.00006 0.00001 -0.00022 0.00001 0.00000 -0.00006 0.00014 0.00022 -0.00009 -0.00001 0.00001 -0.00005 -0.00004 -0.00012 -0.00001 0.00008 0.00003 0.00012 0.00002 0.00013 0.00005 0.00016 -0.00022 -0.00016 -0.00025 -0.00019 -0.00005 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00013 -0.00013 0.00027 0.00025 0.00028 0.00038 0.00036 0.00039 0.00087 0.00086 0.00082 0.00081 0.00081 0.00077 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00009 0.00008 0.00014 0.00014 -0.00037 -0.00044 -0.00035 -0.00043 -0.00049 -0.00041 -0.00009 -0.00008 -0.00018 -0.00017 0.00045 0.00054 0.00055 0.00053 0.00063 0.00063 -0.00000 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00004 -0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00005 0.00001 0.00003 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00006 0.00002 0.00001 -0.00003 0.00001 0.00005 0.00001 0.00005 -0.00006 0.00004 -0.00006 0.00001 -0.00022 0.00001 0.00000 -0.00006 0.00014 0.00022 -0.00009 -0.00001 0.00001 -0.00005 -0.00004 -0.00012 -0.00001 0.00008 0.00003 0.00012 0.00002 0.00013 0.00005 0.00016 -0.00022 -0.00016 -0.00025 -0.00019 -0.00005 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00013 -0.00013 0.00027 0.00025 0.00028 0.00038 0.00036 0.00039 0.00087 0.00086 0.00082 0.00081 0.00081 0.00077 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00009 0.00008 0.00014 0.00014 -0.00037 -0.00044 -0.00035 -0.00043 -0.00049 -0.00041 -0.00009 -0.00008 -0.00018 -0.00017 0.00045 0.00054 0.00055 0.00053 0.00063 0.00063 2.57792 2.43151 2.59397 1.91939 2.52899 2.54562 2.54038 2.52794 2.66290 2.82571 2.64484 2.64496 2.84980 2.83134 2.63259 2.04979 2.63456 2.05042 2.06893 2.06209 2.06674 2.63479 2.04852 2.04917 2.07013 2.06971 2.06171 2.63953 2.83332 2.63174 2.83302 2.04424 2.06706 2.06734 2.06084 2.06079 2.06750 2.06732 2.05531 2.14711 2.10194 2.03233 2.03431 2.02861 2.10691 2.09925 2.07695 2.06306 2.11428 2.10585 2.16882 2.06816 2.04620 2.10581 2.08143 2.09593 2.11886 2.07576 2.08856 1.93961 1.93512 1.94292 1.88257 1.86961 1.89142 2.08503 2.09544 2.10271 2.09429 2.09120 2.09768 1.92018 1.92221 1.94241 1.86504 1.90704 1.90526 2.11421 2.04484 2.12413 2.12017 2.03879 2.12422 1.98388 2.08717 2.21214 2.05692 2.11209 2.11418 1.92217 1.92106 1.94630 1.87301 1.90019 1.89941 1.94742 1.92083 1.92160 1.89999 1.90029 1.87194 3.02691 -0.04790 -0.02365 3.11296 -3.12834 0.01350 -0.05106 3.09079 0.00154 -3.13941 -3.13895 0.00237 0.00408 -3.13965 3.13614 -0.00516 -3.13550 0.00432 -0.00687 3.13295 -1.29513 1.85138 1.85926 -1.27741 0.01328 -3.13305 -3.14106 -0.00421 -0.00307 3.13461 3.14029 -0.00522 1.24026 -2.94927 -0.84223 -1.90315 0.19050 2.29755 2.11555 -2.11622 -0.00077 -1.03067 1.02075 3.13620 -0.00953 3.13463 3.13684 -0.00218 0.00677 -3.13968 -3.13088 0.00585 -0.00042 -3.13714 3.13859 0.00187 -0.00228 3.14055 3.13863 -0.00172 -1.01780 1.04390 -3.12941 2.12444 -2.09705 0.01283 -0.00067 3.13968 -3.14002 0.00033 3.13776 -1.03423 1.02567 -0.00598 2.10521 -2.11807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001829 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.865641e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 545 A 526 A 526 828 545 68 68 1350.7234600121 37 37 37 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 -0.0319042781 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.364180 0.000000 3.565321 2.276718 0.000000 2.776657 2.342431 2.400054 0.000000 2.461315 2.764345 4.754749 4.988357 0.000000 3.246195 3.236062 4.847893 5.397625 1.409150 0.000000 1.286696 2.269758 4.538349 4.056380 1.495298 2.524756 0.000000 3.430804 3.641255 5.458821 5.889359 1.399593 2.435843 2.494778 0.000000 4.540898 4.338190 5.614354 6.567022 2.410198 1.399652 3.792024 2.776441 0.000000 3.327288 3.332071 4.739703 5.034681 2.541215 1.508051 2.952865 3.824411 2.526992 0.000000 4.680229 4.651400 6.147009 6.974260 2.426485 2.820467 3.783828 1.393104 2.414768 4.328481 0.000000 5.129675 4.939111 6.214077 7.268716 2.792535 2.436412 4.287512 2.407381 1.394151 3.816715 1.394269 0.000000 2.395822 3.649988 5.918958 5.013121 2.555690 3.542815 1.498289 3.241345 4.733898 3.862200 4.525506 5.140649 0.000000 4.682459 3.500819 1.338260 2.748582 6.078801 6.133342 5.762295 6.785410 6.879800 5.879958 7.461984 7.502566 7.074158 0.000000 4.119003 3.545136 2.740725 1.344295 6.265954 6.578485 5.395946 7.138015 7.677489 6.123308 8.157235 8.396698 6.342897 2.389166 0.000000 2.405429 1.372675 1.347078 1.337719 4.126785 4.440234 3.546452 4.967405 5.474611 4.266559 5.908986 6.126776 4.800297 2.284206 2.277345 0.000000 4.945507 4.034134 2.382218 2.387831 6.773682 6.935781 6.164296 7.569125 7.855575 6.528028 8.414134 8.542186 7.298369 1.396781 1.392663 2.662781 0.000000 5.981585 4.697544 2.422993 4.247310 7.027040 6.931984 6.950760 7.615674 7.437181 6.745417 8.072402 7.986034 8.341573 1.499326 3.784686 3.651950 2.529834 0.000000 5.026598 4.765815 4.239272 2.423418 7.364820 7.746179 6.295895 8.267542 8.936316 7.187946 9.386411 9.686350 6.985066 3.785348 1.499174 3.641821 2.526204 5.055574 0.000000 3.528148 3.903734 5.770140 5.959121 2.149273 3.413253 2.679133 1.084703 3.861106 4.688772 2.152306 3.392889 3.158547 7.050029 7.207616 5.172429 7.727003 7.952102 8.243295 0.000000 5.321137 5.024900 6.041119 7.121713 3.393139 2.146092 4.666537 3.861440 1.085036 2.715835 3.395776 2.149037 5.590116 7.222528 8.147993 6.027117 8.232722 7.655653 9.417385 4.946096 0.000000 3.005867 2.702221 3.790685 4.162126 2.936365 2.159507 3.076171 4.234374 3.184586 1.094827 4.835072 4.408310 4.198357 4.856577 5.153994 3.382790 5.486305 5.744363 6.267993 5.011089 3.366242 0.000000 4.409482 4.306709 5.420530 5.918197 3.435422 2.153522 4.019023 4.583931 2.625464 1.091212 4.821052 4.015334 4.838311 6.482663 6.906632 5.125318 7.192693 7.189046 7.980068 5.537969 2.362289 1.767007 0.000000 3.231374 3.637320 5.298113 5.094904 2.792286 2.160924 2.775105 4.134053 3.313313 1.093671 4.837160 4.504992 3.301841 6.398132 6.236120 4.578332 6.848287 7.417838 7.118788 4.857681 3.576353 1.760610 1.771743 0.000000 5.520880 5.489825 6.891328 7.767663 3.407352 3.904490 4.645612 2.151459 3.400270 5.412509 1.084028 2.156904 5.266241 8.175296 8.926258 6.705725 9.149956 8.715451 10.153389 2.479895 4.294583 5.899159 5.885090 5.901161 0.000000 6.194941 5.923816 7.000461 8.238171 3.876876 3.413168 5.371885 3.393063 2.150104 4.676546 2.154147 1.084373 6.193901 8.244025 9.317020 7.048580 9.362190 8.574809 10.647280 4.293488 2.470377 5.270747 4.683830 5.413137 2.489336 0.000000 3.119080 4.286747 6.516591 5.682519 2.821878 3.447259 2.137424 3.632499 4.580409 3.584506 4.732200 5.125574 1.095469 7.681629 6.995584 5.445356 7.932690 8.914662 7.624639 3.776852 5.309929 4.138166 4.414641 2.837563 5.535732 6.130298 0.000000 3.120956 4.274582 6.531664 5.759988 2.818826 3.994417 2.138735 3.006652 4.982969 4.628896 4.252173 5.097378 1.095233 7.721313 7.087038 5.477576 8.005956 8.940159 7.746962 2.646498 5.930924 5.041744 5.568116 4.181016 4.806466 6.100823 1.759406 0.000000 2.510924 3.873312 6.045628 4.714920 3.486280 4.435662 2.149954 4.203192 5.707252 4.519747 5.537583 6.173605 1.091009 7.073116 5.984437 4.798829 7.086890 8.440445 6.413547 3.993344 6.526517 4.677962 5.517106 3.855970 6.251922 7.239222 1.782964 1.781676 0.000000 6.007595 5.115775 3.361189 3.367224 7.852168 7.980824 7.237006 8.636877 8.869220 7.522408 9.456843 9.561549 8.342010 2.162931 2.160463 3.744546 1.081765 2.764124 2.762117 8.783213 9.198710 6.460094 8.132460 7.841399 10.174676 10.350765 8.971674 9.054807 8.081703 0.000000 2.072765 1.015695 2.388482 3.235886 2.381752 2.676137 2.492381 3.130397 3.559771 3.059495 3.918093 4.094567 3.985793 3.723426 4.315511 2.039019 4.548924 4.663646 5.639574 3.584398 4.247942 2.535130 3.936011 3.629982 4.766378 5.026403 4.527255 4.489642 4.444579 5.609272 0.000000 6.180850 4.865158 2.715010 4.726951 7.024775 7.027381 7.068489 7.417270 7.413780 7.072151 7.780880 7.777113 8.487891 2.138594 4.408917 3.983913 3.250035 1.093836 5.714245 7.697066 7.699940 6.152702 7.548593 7.803830 8.309621 8.305715 9.125365 8.967642 8.655010 3.530669 4.700453 0.000000 6.185273 4.876199 2.724416 4.723430 6.965872 6.654314 7.045126 7.618045 7.042330 6.380837 7.952039 7.678551 8.472451 2.137857 4.400343 3.988666 3.240260 1.093990 5.701397 8.094533 7.115918 5.397357 6.672138 7.136469 8.645664 8.194968 8.930051 9.113674 8.662652 3.515964 4.700155 1.762294 0.000000 6.827251 5.603474 3.341259 4.777109 8.043901 7.960788 7.870113 8.657476 8.501601 7.687847 9.150233 9.074238 9.213986 2.153269 4.023642 4.436051 2.639057 1.090555 5.064338 8.954320 8.694933 6.652316 8.115693 8.307952 9.785943 9.661446 9.800067 9.839609 9.225786 2.420243 5.671287 1.776938 1.776539 0.000000 6.046462 5.659501 4.770754 3.344316 8.328790 8.649406 7.324326 9.213408 9.786349 8.061596 10.281600 10.541226 8.062629 4.026564 2.153905 4.429409 2.637743 5.066440 1.090524 9.204773 10.216797 7.089424 8.793479 8.052435 11.035004 11.466884 8.695833 8.819179 7.503679 2.420145 6.465455 5.769979 5.755944 4.839985 0.000000 5.033005 4.953373 4.716213 2.718518 7.376830 7.672861 6.240637 8.404985 8.922807 6.945203 9.553210 9.783128 6.799605 4.402565 2.137607 3.975190 3.239112 5.703951 1.094083 8.438819 9.351238 6.067616 7.693590 6.750082 10.387504 10.765609 7.316394 7.653407 6.171013 3.518009 5.863179 6.454551 6.195854 5.758328 1.776961 0.000000 5.028251 4.946914 4.717244 2.715478 7.439922 8.007344 6.270000 8.232515 9.230134 7.591838 9.422766 9.873219 6.818706 4.407132 2.138150 3.972438 3.244128 5.711494 1.093974 8.066128 9.814844 6.754386 8.472572 7.455938 10.121733 10.863992 7.553890 7.479975 6.155875 3.525614 5.871402 6.218928 6.450685 5.763849 1.777122 1.761766 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3305,-1.5061,-.2272;.226,-.2617,-.2803;1.9199,1.2592,-.2476;2.4084,-1.0828,-.0561;-2.5326,-.4077,-.1784;-2.684,.3724,.9853;-1.6141,-1.5876,-.1929;-3.2549,-.0958,-1.3359;-3.5632,1.4606,.9425;-1.9239,.0471,2.2466;-4.1197,.9961,-1.3609;-4.2726,1.7762,-.2155;-2.2438,-2.947,-.172;3.2261,1.539,-.1671;3.7185,-.7913,.0205;1.578,-.0424,-.189;4.1752,.5233,-.0313;3.6216,2.984,-.2279;4.6611,-1.9478,.1672;-3.1316,-.7122,-2.2199;-3.6938,2.0653,1.8338;-.8589,.2753,2.1356;-2.3042,.6259,3.0899;-2.0015,-1.0152,2.4947;-4.6696,1.2327,-2.2647;-4.9458,2.6263,-.2206;-2.8612,-3.0605,.7257;-2.91,-3.0672,-1.033;-1.4883,-3.7338,-.1912;5.2307,.7516,.0326;-.3635,.5637,-.3339;3.2671,3.4324,-1.1605;3.1577,3.5351,.5954;4.7037,3.1053,-.167;5.6987,-1.6157,.2167;4.4261,-2.5105,1.0756;4.5489,-2.6338,-.6776; 0.6762969 0.2021300 0.1740440 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= 526 RedAO= T EigKep= 1.42D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.20D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.700005769135 -801.700005769 1 7.981018766136e+02 -4.565078578906e+03 1.614578873493e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605419884 LenY= 6605122314 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11461 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 780000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.11D-14 1.00D-09 XBig12= 2.99D+02 8.99D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.11D-14 1.00D-09 XBig12= 4.20D+01 1.06D+00. 111 vectors produced by pass 2 Test12= 3.11D-14 1.00D-09 XBig12= 3.25D-01 5.47D-02. 111 vectors produced by pass 3 Test12= 3.11D-14 1.00D-09 XBig12= 1.16D-03 3.40D-03. 111 vectors produced by pass 4 Test12= 3.11D-14 1.00D-09 XBig12= 2.97D-06 9.30D-05. 98 vectors produced by pass 5 Test12= 3.11D-14 1.00D-09 XBig12= 4.95D-09 4.87D-06. 36 vectors produced by pass 6 Test12= 3.11D-14 1.00D-09 XBig12= 5.50D-12 1.81D-07. 3 vectors produced by pass 7 Test12= 3.11D-14 1.00D-09 XBig12= 8.12D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 692 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.986 -8.000 321.844 22.168 3.985 245.805 375.681 -11.849 333.016 23.086 5.752 260.509 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81964.200S Mon Feb 6 18:27:04 2023 -14.36743 -14.35080 -14.31052 -14.30834 -10.27906 -10.22927 -10.22893 -10.22085 -10.19098 -10.18775 -10.17951 -10.17644 -10.17493 -10.17405 -10.16771 -10.16419 -10.16287 -10.16241 -10.16084 -1.03672 -0.98115 -0.89764 -0.87740 -0.85551 -0.79293 -0.77666 -0.75864 -0.74330 -0.72275 -0.70182 -0.68792 -0.63733 -0.63301 -0.61284 -0.59468 -0.57006 -0.53571 -0.53147 -0.51517 -0.48141 -0.47727 -0.47170 -0.46117 -0.43970 -0.42714 -0.42578 -0.41964 -0.41662 -0.41294 -0.40748 -0.40472 -0.40149 -0.39242 -0.38856 -0.38581 -0.37411 -0.36854 -0.36076 -0.35247 -0.34616 -0.32189 -0.30145 -0.29099 -0.28721 -0.26145 -0.25846 -0.25241 -0.21898 -0.04224 -0.03236 -0.01747 -0.01551 0.00248 0.01342 0.01604 0.01937 0.02469 0.02843 0.03561 0.04185 0.04248 0.04646 0.05076 0.05185 0.05735 0.06136 0.06811 0.07031 0.07300 0.07717 0.07859 0.08077 0.08789 0.08870 0.09445 0.09774 0.10309 0.10672 0.11126 0.11224 0.11490 0.12074 0.12390 0.12896 0.13135 0.13613 0.13844 0.14323 0.14558 0.15021 0.15522 0.15712 0.16153 0.16332 0.16635 0.17034 0.17514 0.17940 0.17984 0.18504 0.18667 0.18822 0.19074 0.19506 0.19869 0.20074 0.20299 0.20566 0.20942 0.21568 0.21841 0.21930 0.22305 0.22686 0.22885 0.23099 0.23145 0.23399 0.23820 0.24236 0.24590 0.24783 0.25042 0.25442 0.25864 0.26343 0.26555 0.26865 0.27134 0.27522 0.27646 0.28051 0.28543 0.28672 0.29404 0.29794 0.29988 0.30317 0.30825 0.31178 0.31704 0.31999 0.32514 0.33047 0.33079 0.33709 0.34088 0.35208 0.35362 0.36007 0.36856 0.37069 0.37790 0.38686 0.39094 0.39729 0.40547 0.41212 0.41521 0.42087 0.42957 0.43681 0.44686 0.45295 0.45873 0.46592 0.47748 0.48044 0.48556 0.49011 0.49783 0.50453 0.51971 0.52455 0.54078 0.55056 0.55488 0.55702 0.56566 0.56744 0.57187 0.58038 0.58720 0.58893 0.59919 0.60245 0.60604 0.61063 0.61496 0.62047 0.63009 0.63400 0.63947 0.64158 0.65519 0.65707 0.66234 0.66891 0.67733 0.67963 0.68692 0.69836 0.70596 0.70995 0.71322 0.71617 0.72194 0.72543 0.73516 0.73729 0.74348 0.74619 0.74654 0.75580 0.76476 0.77352 0.78240 0.78369 0.79964 0.81143 0.81937 0.82975 0.83438 0.83897 0.84784 0.84998 0.85337 0.86439 0.87564 0.89462 0.89599 0.90585 0.91889 0.92677 0.93649 0.94315 0.94896 0.95668 0.96350 0.96971 0.97345 0.97923 0.98146 0.99754 0.99959 1.00999 1.01968 1.02196 1.02459 1.03391 1.04465 1.04875 1.05525 1.07553 1.08225 1.10131 1.10658 1.11268 1.12508 1.14748 1.16168 1.17835 1.21649 1.22781 1.23934 1.24321 1.24780 1.27491 1.31608 1.32454 1.34010 1.34304 1.36622 1.36918 1.37503 1.38782 1.40573 1.41495 1.42484 1.44171 1.45625 1.46159 1.46604 1.47352 1.49157 1.49965 1.50515 1.50619 1.51072 1.51698 1.53254 1.54731 1.55116 1.56226 1.56513 1.56668 1.57156 1.57507 1.58698 1.58762 1.59906 1.61364 1.61679 1.62155 1.62470 1.62941 1.64709 1.65743 1.67136 1.67477 1.69070 1.69888 1.70150 1.70832 1.73293 1.75071 1.75473 1.75655 1.76857 1.78108 1.78576 1.79765 1.80741 1.81985 1.82851 1.83283 1.83351 1.84322 1.85622 1.86534 1.88109 1.89270 1.91254 1.92398 1.92923 1.93700 1.94842 1.95318 1.96141 1.96843 1.98725 2.00436 2.01389 2.02774 2.04117 2.05309 2.05418 2.06208 2.07210 2.07958 2.10714 2.12911 2.15356 2.16602 2.18040 2.18938 2.20641 2.20928 2.22979 2.23352 2.23650 2.25278 2.26458 2.30285 2.32000 2.34035 2.35649 2.36128 2.37728 2.40036 2.40616 2.41203 2.41511 2.42096 2.45180 2.46148 2.46641 2.47465 2.48523 2.49244 2.51407 2.51739 2.52858 2.53149 2.53932 2.54516 2.55617 2.55882 2.57701 2.58441 2.59227 2.61005 2.61153 2.63986 2.64255 2.64588 2.66147 2.66612 2.68101 2.68770 2.70195 2.70976 2.71575 2.72059 2.73630 2.73931 2.75086 2.75655 2.76891 2.77922 2.79012 2.79808 2.80530 2.81933 2.83091 2.83995 2.86320 2.87025 2.87773 2.90458 2.91898 2.92848 2.94015 2.94592 2.95754 2.96427 2.97620 2.98918 3.00654 3.01353 3.02287 3.02904 3.04730 3.08271 3.10797 3.14209 3.18467 3.20747 3.21205 3.24751 3.27890 3.29810 3.34728 3.38167 3.39475 3.42179 3.44821 3.49255 3.53672 3.55013 3.58337 3.63350 3.67714 3.69154 3.77592 3.79904 3.80154 3.80383 3.81317 3.82574 3.84056 3.86264 3.87496 3.89652 3.90842 3.94483 3.96354 3.98035 4.03317 4.03669 4.04739 4.11238 4.17602 4.21025 4.25079 4.27396 4.34908 4.37723 4.43400 4.53401 4.59141 4.81446 4.85062 5.10698 5.32102 5.51756 23.61648 23.75702 23.89531 23.90466 23.92054 23.92746 23.96876 23.97829 23.99190 24.00508 24.02844 24.08672 24.09764 24.11306 24.18753 35.56782 35.60081 35.69681 35.72117 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.101206 -0.165059 -0.088360 -0.246064 0.822920 -0.254472 -0.335751 -0.094295 -0.284864 -0.703043 -0.213299 -0.091584 -0.618836 0.449795 0.588309 -0.309237 -0.588047 -0.525196 -0.535468 0.163146 0.157875 0.183852 0.166782 0.179778 0.165948 0.165337 0.181648 0.184446 0.169430 0.162836 0.371629 0.175592 0.176891 0.169022 0.167565 0.176341 0.175641 -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 N N N N C C C C C C C C C C C C C C C -0.101206 0.206570 -0.088360 -0.246064 0.822920 -0.254472 -0.335751 0.068851 -0.126989 -0.172632 -0.047351 0.073753 -0.083313 0.449795 0.588309 -0.309237 -0.425211 -0.003691 -0.015920 -0.00000 -2.08642162e-01 8.76787947e-01 2.83542679e-01 3.85985588e+02 -7.99990602e+00 3.21843803e+02 2.21677824e+01 3.98512049e+00 2.45805341e+02 -5.6524 -0.0004 0.0002 0.0005 8.5299 11.1546 20.1542 28.6842 42.3554 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8713 28.5335 42.3222 60.2564 63.9400 80.2220 107.0575 113.5413 153.4645 166.4809 174.0450 178.2061 204.6869 215.4070 238.4466 265.5124 308.7415 344.5131 346.9629 400.1871 419.5809 473.2710 494.1475 500.9970 538.8527 555.3507 566.1284 572.6728 582.9437 629.7537 641.3499 656.1207 714.7685 746.1744 760.6719 779.4518 802.9511 824.0140 838.5896 884.2560 962.2743 967.6220 982.6532 1009.2561 1010.4960 1013.2543 1028.2509 1040.1250 1046.7748 1050.6898 1058.7288 1060.4930 1064.1202 1075.1775 1099.5856 1150.4853 1171.1827 1182.2640 1206.8705 1221.5001 1262.1269 1298.2078 1302.9864 1320.2383 1358.7461 1373.2869 1395.9063 1399.2738 1405.2595 1412.6704 1451.5163 1454.3099 1459.8836 1460.6071 1460.7243 1462.2008 1470.3400 1472.4307 1481.1524 1484.0446 1510.6227 1553.0472 1577.4327 1604.5655 1610.0354 1635.5749 1673.6117 3017.9104 3025.0747 3033.1005 3034.1810 3067.7972 3076.5893 3088.7680 3090.2637 3110.5250 3117.3642 3123.5993 3124.4647 3162.8069 3169.1094 3178.9825 3191.6372 3205.3456 3516.4387 4.2669 3.6296 4.4135 1.1166 3.3620 1.0652 3.1379 1.2199 4.0439 2.6702 2.8277 1.1768 4.6341 4.8120 3.0692 3.0429 2.9880 3.6764 4.4982 3.3580 3.9660 2.7873 2.8103 1.3181 4.9418 4.6786 4.7413 3.3705 3.9570 4.4735 4.4385 3.3312 4.9492 1.8922 3.9815 1.9231 6.8963 4.6711 1.2299 1.3246 3.1834 1.3901 3.3732 1.3143 3.3735 1.6620 1.7439 1.5606 1.5846 1.6743 1.6095 1.9602 1.8348 2.7162 3.2893 1.6616 3.3453 1.1064 1.4600 2.6264 7.8697 3.6104 1.8413 4.1899 3.5030 1.8678 1.2855 1.2730 1.4771 1.2274 1.0691 1.0892 1.4601 1.0425 1.0432 1.2979 1.2725 1.0673 2.4927 1.5006 2.4132 2.3554 6.5747 5.8430 5.0376 5.7079 8.5590 1.0370 1.0386 1.0374 1.0374 1.0999 1.0995 1.1006 1.1007 1.1014 1.1020 1.1024 1.1023 1.0874 1.0890 1.0931 1.0980 1.0934 1.0771 0.0009 0.0017 0.0047 0.0024 0.0081 0.0040 0.0212 0.0093 0.0561 0.0436 0.0505 0.0220 0.1144 0.1316 0.1028 0.1264 0.1678 0.2571 0.3190 0.3169 0.4114 0.3678 0.4043 0.1949 0.8454 0.8502 0.8953 0.6513 0.7923 1.0453 1.0757 0.8449 1.4898 0.6207 1.3573 0.6884 2.6197 1.8687 0.5096 0.6102 1.7368 0.7669 1.9191 0.7888 2.0296 1.0053 1.0863 0.9948 1.0230 1.0890 1.0630 1.2988 1.2241 1.8500 2.3432 1.2958 2.7036 0.9112 1.2529 2.3088 7.3861 3.5851 1.8419 4.3029 3.8104 2.0754 1.4758 1.4685 1.7187 1.4431 1.3271 1.3573 1.8334 1.3104 1.3114 1.6350 1.6208 1.3633 3.2220 1.9472 3.2446 3.3472 9.6390 8.8634 7.6939 8.9964 14.1248 5.5649 5.5996 5.6230 5.6269 6.0988 6.1319 6.1865 6.1929 6.2789 6.3099 6.3371 6.3403 6.4091 6.4441 6.5088 6.5898 6.6189 7.8471 1.4739 0.7001 1.4902 0.0670 6.9034 1.3879 2.8407 0.9065 5.6757 2.2633 0.1109 0.5969 0.2270 1.1259 19.3225 2.9587 0.4224 1.6825 6.9099 6.1033 7.6067 22.5111 36.1212 114.0748 8.2918 16.8163 1.4188 0.4542 2.8544 11.5710 5.3875 5.7472 1.1842 54.6556 13.3740 81.0214 15.6416 2.0466 33.7257 0.7087 27.9071 2.1337 9.5988 0.0194 21.7047 1.7404 5.3031 10.5467 7.1142 27.5357 0.5960 19.9402 9.4857 28.0525 116.7884 62.1349 197.1367 1.5886 22.4385 5.1680 32.5321 86.5802 12.8183 26.9223 390.0341 122.9782 44.4148 4.4815 3.6254 2.4503 21.5652 89.0470 17.0309 8.1143 25.4622 43.1563 228.8825 22.1514 258.2715 48.8023 11.6491 984.6349 866.9346 8.3581 590.2189 9.5210 14.9496 30.4126 28.3350 15.8012 9.9859 18.6527 18.4687 13.5443 14.4694 29.2359 29.0348 28.3100 24.9001 7.4200 1.8896 28.3164 22.9293 2.8597 116.2138 -0.01 -0.02 -0.14 -0.01 -0.02 -0.18 -0.02 -0.01 -0.09 -0.02 0.00 0.02 -0.00 -0.01 -0.02 0.11 0.01 -0.02 -0.01 -0.01 -0.08 -0.11 -0.02 0.04 0.11 0.02 0.05 0.21 0.03 -0.07 -0.10 -0.01 0.10 0.01 0.01 0.10 -0.01 -0.01 -0.07 -0.03 0.00 -0.00 -0.03 0.01 0.11 -0.02 -0.01 -0.08 -0.03 0.01 0.11 -0.03 0.00 -0.02 -0.04 0.02 0.23 -0.19 -0.04 0.04 0.20 0.03 0.05 0.20 0.04 -0.16 0.27 0.03 -0.05 0.25 0.03 -0.06 -0.18 -0.03 0.15 0.02 0.01 0.15 0.03 -0.02 -0.04 -0.05 0.00 -0.04 -0.02 -0.01 -0.11 -0.04 0.02 0.18 -0.01 -0.02 -0.18 0.06 -0.04 -0.07 -0.11 0.03 -0.09 -0.04 0.01 0.08 -0.04 0.03 0.29 -0.10 0.05 0.23 0.03 -0.01 0.25 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.00 -0.00 0.08 0.01 -0.01 -0.09 -0.01 -0.01 0.01 0.04 0.08 -0.04 -0.00 -0.00 0.03 -0.08 -0.10 0.02 0.03 0.07 -0.08 0.11 0.19 -0.05 -0.10 -0.12 -0.01 -0.04 -0.03 -0.06 0.01 -0.00 0.09 -0.00 -0.00 0.10 0.00 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.01 0.00 0.22 0.01 -0.03 -0.16 -0.13 -0.17 0.07 0.07 0.13 -0.12 0.09 0.26 -0.09 0.09 0.19 -0.07 0.19 0.19 -0.01 -0.15 -0.19 0.00 -0.05 -0.04 -0.09 0.03 0.02 0.11 -0.01 -0.03 0.11 0.01 0.00 0.09 0.00 -0.01 0.05 0.01 0.00 0.01 -0.07 0.10 0.30 0.05 -0.09 0.31 -0.00 -0.00 0.17 0.01 -0.03 -0.11 -0.00 -0.11 -0.21 0.02 0.05 -0.22 -0.02 -0.08 -0.02 -0.03 -0.08 -0.11 -0.09 -0.03 -0.02 -0.01 -0.02 -0.06 0.02 -0.03 0.02 0.04 -0.02 0.01 -0.02 -0.07 0.05 0.09 0.03 -0.01 0.14 0.05 -0.02 -0.01 -0.08 0.03 0.18 0.10 -0.04 0.21 0.11 -0.05 -0.06 -0.05 0.17 -0.11 0.02 0.02 -0.02 0.04 -0.02 -0.05 -0.04 -0.06 -0.07 0.05 0.03 -0.17 0.04 0.08 0.02 0.07 -0.03 0.08 0.02 -0.01 0.16 0.07 -0.03 0.02 -0.23 0.02 0.07 0.00 0.01 -0.16 -0.06 0.06 0.24 0.14 -0.06 0.28 0.17 -0.07 -0.02 0.03 0.21 -0.10 -0.09 0.21 -0.08 -0.07 0.19 -0.08 0.09 0.06 -0.05 -0.09 -0.07 -0.21 0.08 0.12 -0.16 -0.02 0.13 -0.17 0.08 0.06 0.00 0.11 0.04 0.00 0.02 -0.06 0.09 0.10 -0.06 0.00 0.01 -0.01 0.00 0.01 -0.03 0.01 0.00 0.01 0.00 -0.00 -0.03 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.00 -0.02 -0.01 0.00 -0.02 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.04 0.01 0.00 0.03 0.00 -0.00 -0.01 0.00 0.00 -0.02 0.00 -0.00 0.04 0.01 -0.00 -0.01 -0.00 -0.01 -0.03 0.02 0.01 -0.00 -0.03 -0.01 0.01 -0.01 -0.02 0.00 -0.00 0.01 0.00 -0.04 0.00 0.02 0.01 -0.00 -0.01 -0.02 -0.02 -0.00 0.02 0.02 0.05 -0.01 -0.01 0.05 0.00 0.01 0.05 0.00 -0.00 0.07 0.00 0.01 -0.01 0.49 -0.19 -0.28 -0.42 0.15 -0.36 -0.02 0.02 0.51 -0.01 -0.01 0.04 -0.04 -0.07 -0.08 0.04 0.04 -0.08 0.02 0.04 -0.06 0.02 0.04 -0.18 0.05 0.02 -0.09 0.00 0.01 -0.08 0.01 0.03 -0.01 -0.06 -0.02 0.02 0.03 0.04 0.02 0.05 0.05 -0.02 -0.13 -0.07 0.04 -0.07 -0.05 0.02 -0.01 0.00 -0.01 -0.10 -0.07 0.03 0.03 0.05 0.20 0.05 -0.01 -0.01 0.00 -0.02 0.01 0.02 0.02 -0.11 0.03 -0.02 0.05 0.08 -0.01 0.07 -0.03 -0.03 0.06 0.12 0.10 -0.05 -0.19 -0.12 0.06 -0.05 -0.19 -0.02 0.02 0.04 -0.00 -0.21 -0.03 0.08 0.02 0.02 -0.02 -0.16 -0.11 0.04 0.09 0.14 0.26 -0.04 -0.04 0.26 0.02 0.04 0.23 0.03 -0.04 0.12 0.02 0.04 -0.12 -0.13 0.13 0.22 0.30 -0.11 0.26 0.10 -0.05 -0.15 -0.03 -0.05 0.15 -0.11 -0.05 0.03 0.02 -0.02 0.04 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 -0.02 -0.00 0.00 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.03 0.00 -0.00 0.01 -0.00 0.00 0.02 0.00 -0.00 -0.03 0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.04 0.00 -0.00 -0.00 -0.07 0.01 -0.00 0.06 -0.01 0.01 0.01 -0.01 -0.11 -0.03 0.04 0.49 -0.32 -0.38 -0.34 0.38 0.33 -0.34 -0.01 -0.08 0.01 0.05 -0.11 -0.01 -0.01 -0.09 -0.01 0.09 -0.07 -0.00 0.03 0.07 -0.03 -0.01 0.03 -0.01 -0.02 0.02 -0.01 0.05 0.09 -0.03 -0.10 -0.03 0.03 0.03 0.08 -0.02 -0.02 0.04 -0.00 -0.11 -0.03 0.04 -0.14 0.08 0.01 -0.03 -0.02 -0.00 0.08 0.00 0.00 0.05 -0.10 -0.00 0.02 0.03 0.01 -0.11 0.00 -0.00 0.16 0.06 0.01 0.09 0.13 -0.05 -0.15 -0.08 0.06 -0.03 0.41 0.04 -0.17 -0.15 0.04 0.34 0.02 -0.17 -0.01 0.05 -0.00 -0.18 -0.09 0.07 -0.17 0.16 -0.00 -0.13 0.11 -0.00 -0.21 0.01 0.05 0.01 0.07 0.01 0.08 -0.09 -0.02 -0.13 -0.02 -0.01 -0.15 -0.02 -0.01 -0.12 0.07 0.00 0.14 0.13 -0.00 0.20 0.07 0.03 0.20 0.04 0.03 0.00 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 -0.01 -0.03 0.01 -0.01 -0.00 -0.02 0.01 -0.01 -0.03 0.01 0.01 -0.01 0.00 0.03 -0.00 -0.00 -0.00 -0.02 0.01 0.02 0.02 0.01 0.05 0.01 -0.01 0.03 0.00 -0.01 0.03 -0.02 0.02 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 -0.02 0.02 -0.01 -0.01 -0.01 0.00 0.02 -0.00 0.00 -0.05 -0.02 0.01 0.04 0.00 -0.00 -0.02 -0.03 0.01 -0.08 0.56 0.15 -0.33 -0.36 0.11 0.51 -0.08 -0.25 0.07 0.03 -0.02 0.04 0.01 -0.01 0.08 -0.04 0.05 -0.00 -0.03 0.05 0.05 -0.01 -0.01 -0.01 -0.02 0.01 -0.03 0.02 0.01 0.03 0.01 0.01 0.03 0.00 0.01 0.02 -0.02 0.00 -0.05 -0.04 0.02 -0.07 -0.02 0.00 -0.06 -0.02 0.00 0.00 0.01 0.01 -0.01 0.01 -0.02 -0.02 0.03 0.18 -0.04 0.03 0.18 0.02 0.02 -0.13 0.05 -0.04 -0.09 0.00 0.01 -0.06 0.00 0.06 -0.10 0.02 -0.07 0.00 0.14 -0.09 -0.15 -0.03 0.05 -0.01 -0.03 -0.03 0.04 -0.02 0.02 0.18 -0.01 0.01 0.02 -0.03 0.00 0.01 -0.03 0.03 0.14 -0.01 -0.01 -0.14 0.01 -0.00 -0.04 -0.04 -0.02 -0.05 -0.01 0.11 -0.14 0.03 -0.12 0.04 0.13 -0.12 -0.22 0.21 -0.11 -0.11 0.13 -0.10 -0.18 -0.05 0.09 0.02 -0.06 -0.06 0.11 0.12 0.17 0.30 -0.16 -0.08 0.31 -0.04 0.00 0.18 0.01 -0.03 -0.32 -0.02 0.00 -0.06 0.02 -0.04 -0.06 0.02 0.05 -0.06 0.01 -0.01 -0.06 -0.03 -0.04 -0.05 -0.04 -0.07 -0.08 -0.06 0.04 -0.09 0.02 -0.02 0.00 -0.03 -0.00 -0.02 -0.04 0.02 0.01 -0.06 0.01 0.03 0.07 0.01 0.05 0.03 0.01 0.04 0.02 -0.02 0.04 0.16 0.04 -0.00 -0.07 -0.07 0.03 0.12 0.14 0.02 0.13 0.01 -0.03 -0.04 -0.09 0.01 -0.00 -0.01 -0.08 -0.04 -0.00 -0.01 -0.06 -0.01 -0.01 -0.04 0.02 0.01 -0.04 -0.01 -0.03 -0.03 -0.00 0.01 -0.09 -0.03 -0.01 0.26 0.08 -0.02 -0.15 -0.10 0.04 0.14 0.00 -0.15 0.29 0.34 -0.04 0.03 0.20 0.22 0.21 0.03 -0.07 -0.11 -0.14 0.01 -0.25 0.02 -0.25 0.24 -0.01 -0.27 -0.01 -0.02 0.13 -0.04 -0.02 -0.06 -0.06 -0.02 -0.05 -0.01 0.01 0.01 -0.04 -0.01 0.01 -0.03 -0.01 0.03 -0.08 -0.07 -0.01 -0.12 -0.04 -0.02 -0.12 -0.02 -0.02 0.00 0.00 0.05 -0.01 0.01 0.04 0.00 0.00 -0.06 -0.01 0.00 -0.04 0.01 0.00 -0.04 0.02 -0.01 -0.03 -0.00 0.00 -0.00 0.00 0.02 -0.03 0.01 -0.02 0.00 0.05 -0.03 -0.05 -0.01 0.01 -0.00 -0.01 -0.01 0.02 -0.01 0.01 0.03 -0.01 0.01 0.08 -0.02 0.01 0.08 -0.01 0.01 0.00 -0.03 0.02 0.29 0.01 -0.01 -0.13 -0.01 -0.02 -0.15 -0.00 0.03 -0.04 0.02 -0.03 0.01 0.04 -0.03 -0.07 0.07 -0.04 -0.03 0.05 -0.03 -0.06 -0.01 0.03 0.01 -0.02 -0.02 0.04 -0.15 0.10 -0.05 0.13 -0.08 -0.06 -0.01 0.00 0.23 -0.04 0.02 0.41 -0.01 0.00 -0.04 -0.15 -0.10 -0.12 0.18 0.09 -0.11 0.03 -0.02 -0.34 0.01 -0.05 -0.42 0.21 -0.02 -0.10 -0.25 -0.01 -0.13 -0.00 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.01 -0.01 -0.02 -0.00 0.01 0.02 -0.03 -0.00 -0.01 0.03 0.01 -0.00 -0.01 -0.05 -0.02 -0.03 -0.00 0.01 0.01 0.01 0.01 -0.00 0.01 0.02 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 -0.00 -0.04 0.01 0.00 0.04 0.00 0.00 0.03 -0.05 -0.01 -0.01 0.05 0.01 -0.00 -0.02 0.01 0.03 -0.06 -0.12 0.01 0.03 -0.07 -0.09 -0.06 -0.00 0.03 0.02 0.02 0.02 -0.45 0.20 -0.27 0.42 -0.19 -0.29 0.01 0.01 0.55 0.01 -0.00 -0.04 0.00 0.00 -0.03 0.05 0.03 0.04 -0.03 -0.02 0.03 0.01 0.00 0.09 -0.00 0.01 0.07 -0.04 0.01 0.02 0.04 -0.00 0.02 -0.01 0.01 0.21 -0.03 0.02 0.29 0.01 -0.00 -0.25 -0.01 0.01 -0.08 0.00 0.00 -0.07 0.04 -0.02 -0.06 -0.01 -0.00 0.00 0.01 0.04 -0.07 0.01 -0.05 0.01 0.11 -0.04 -0.11 0.00 0.04 -0.01 -0.02 -0.02 0.03 -0.01 0.00 0.03 -0.00 0.00 -0.10 -0.02 -0.00 -0.05 -0.01 0.01 -0.08 -0.01 0.00 -0.01 -0.01 0.01 0.15 -0.05 -0.01 0.06 0.01 0.07 -0.09 0.01 -0.08 0.03 0.11 -0.11 -0.19 0.21 -0.00 -0.09 0.07 -0.03 -0.08 0.00 0.08 -0.00 -0.04 -0.04 0.07 0.21 -0.07 0.17 -0.22 0.07 0.18 -0.02 -0.00 -0.20 -0.02 0.01 0.14 -0.02 0.01 0.00 0.13 0.16 0.17 -0.16 -0.13 0.17 -0.03 0.02 0.35 -0.04 -0.03 0.14 -0.14 0.03 0.06 0.01 -0.04 0.08 0.00 -0.01 -0.04 0.01 -0.01 -0.08 0.03 -0.02 -0.27 -0.02 0.02 0.38 -0.00 0.00 0.02 -0.01 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.00 0.02 -0.00 -0.05 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 -0.02 0.01 -0.01 -0.08 0.00 0.01 0.12 0.00 -0.00 0.02 0.01 -0.00 -0.02 -0.00 0.01 0.13 0.03 -0.00 -0.17 -0.01 -0.03 0.03 -0.00 0.03 -0.01 -0.05 0.04 0.07 -0.10 -0.03 0.04 -0.02 -0.01 0.01 -0.01 -0.03 0.00 0.02 0.02 -0.02 0.01 -0.01 -0.01 -0.02 0.03 -0.01 -0.01 -0.00 -0.05 0.01 -0.00 -0.07 0.01 -0.02 -0.21 0.15 0.14 0.14 -0.15 -0.12 0.13 -0.01 0.02 0.34 0.04 -0.01 -0.43 0.27 -0.10 -0.17 -0.20 0.08 -0.21 -0.04 0.04 0.00 -0.00 0.01 -0.01 0.01 -0.04 0.00 0.02 -0.04 0.02 -0.13 -0.06 -0.00 -0.11 -0.04 -0.00 -0.04 -0.02 -0.01 -0.09 0.05 -0.00 -0.10 -0.03 0.04 0.04 0.09 -0.06 0.03 0.15 -0.01 -0.01 0.10 0.02 0.20 -0.14 0.02 0.00 -0.03 0.00 0.03 -0.02 0.01 0.01 -0.04 0.01 0.01 -0.02 -0.00 -0.04 -0.02 -0.00 0.09 0.02 -0.00 -0.10 0.09 -0.04 -0.09 -0.06 0.06 0.03 0.07 -0.25 0.18 0.21 -0.08 0.07 0.13 0.09 0.13 0.25 -0.05 0.06 0.15 0.02 0.18 -0.23 -0.00 0.28 -0.33 -0.01 0.38 0.03 0.10 0.01 -0.01 -0.01 0.04 0.04 -0.02 -0.05 -0.03 -0.00 -0.06 -0.03 -0.00 -0.04 0.02 -0.00 0.07 0.09 -0.01 0.13 0.01 0.00 0.12 0.02 0.00 -0.06 -0.04 -0.00 -0.04 -0.02 -0.01 0.00 0.05 0.00 -0.00 0.04 -0.01 -0.08 -0.07 0.03 -0.06 -0.07 0.03 -0.07 -0.05 0.02 -0.05 -0.07 0.02 -0.05 -0.06 0.02 0.07 0.01 -0.03 0.06 0.02 -0.03 0.05 0.01 -0.03 -0.18 -0.00 -0.01 0.02 0.03 0.00 0.00 0.04 -0.00 -0.02 0.03 -0.00 0.00 0.02 -0.00 0.24 -0.03 0.02 0.08 0.11 -0.00 -0.06 -0.09 0.03 -0.07 -0.06 0.02 0.05 0.02 -0.18 0.17 0.07 -0.02 0.11 0.03 0.06 0.15 0.09 -0.07 0.13 0.07 -0.06 -0.21 0.05 -0.02 -0.19 0.09 -0.02 -0.27 -0.09 -0.02 0.00 0.02 -0.00 -0.05 -0.03 -0.03 0.34 0.06 0.02 0.34 0.06 0.02 0.26 -0.23 0.03 0.05 0.21 -0.01 0.15 0.09 0.01 0.15 0.09 0.00 -0.00 -0.03 0.01 -0.05 -0.02 0.01 -0.08 0.00 -0.01 -0.07 -0.04 -0.01 0.06 0.04 -0.03 0.08 0.06 -0.04 0.00 -0.03 -0.01 0.08 0.09 -0.04 0.07 0.06 -0.03 -0.06 0.02 0.03 -0.05 -0.00 0.03 -0.08 -0.03 0.04 0.10 -0.07 0.00 -0.07 -0.02 -0.00 -0.07 -0.02 -0.01 -0.06 -0.02 -0.00 -0.11 -0.03 -0.00 0.14 -0.09 0.02 0.10 0.13 -0.00 0.12 0.15 -0.07 0.11 0.07 -0.02 -0.04 0.01 0.18 -0.16 -0.00 0.00 -0.11 0.02 -0.01 -0.13 -0.06 0.06 -0.19 -0.12 0.10 0.13 -0.14 0.01 0.10 -0.15 0.01 0.19 0.01 -0.00 -0.11 -0.03 -0.00 -0.06 -0.04 -0.01 0.25 -0.00 0.02 0.25 -0.01 0.02 0.16 -0.30 0.03 0.03 0.34 -0.02 0.23 0.10 0.01 0.23 0.10 0.01 -0.03 0.17 -0.02 -0.03 0.14 -0.01 -0.00 -0.04 -0.00 -0.07 -0.08 0.01 -0.02 0.05 0.07 -0.01 0.03 0.06 -0.00 0.13 0.06 0.03 -0.08 0.03 -0.03 0.01 0.01 0.11 -0.13 -0.04 0.05 -0.08 -0.05 0.04 -0.05 -0.07 0.04 0.14 -0.01 -0.02 -0.06 0.00 -0.06 -0.07 0.00 -0.03 -0.02 0.00 -0.06 -0.08 0.00 -0.08 -0.07 -0.00 0.13 0.08 0.00 0.08 -0.14 0.08 -0.10 0.05 -0.03 0.10 -0.15 -0.14 0.22 -0.25 0.09 0.11 -0.17 -0.19 0.08 -0.09 -0.07 0.05 -0.04 -0.14 0.02 0.06 -0.04 0.06 0.18 -0.04 0.05 0.15 -0.05 -0.05 -0.10 0.00 0.03 0.19 0.07 -0.11 -0.09 -0.00 -0.11 -0.09 -0.00 -0.08 -0.00 -0.01 0.06 0.31 -0.02 0.28 0.04 0.02 0.28 0.04 0.01 0.00 -0.02 0.35 0.02 -0.05 -0.27 -0.01 0.01 0.04 0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.02 0.04 -0.02 -0.01 0.00 0.21 -0.00 0.02 -0.01 -0.01 0.04 0.00 0.01 -0.07 -0.07 -0.02 0.02 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.10 0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.00 -0.03 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.03 -0.02 -0.01 0.03 0.01 0.00 -0.06 -0.08 0.03 -0.17 0.00 0.02 -0.10 -0.18 -0.03 0.01 0.01 -0.06 0.00 0.00 0.06 -0.41 -0.13 -0.00 0.31 -0.13 0.05 0.01 -0.48 0.01 0.02 -0.04 0.01 -0.06 -0.27 0.02 -0.00 -0.01 0.04 0.04 -0.01 0.02 -0.01 -0.03 -0.01 -0.06 -0.02 -0.04 -0.02 -0.02 -0.07 0.00 -0.02 -0.08 -0.04 -0.13 -0.02 -0.05 0.06 0.02 -0.00 -0.01 0.05 0.03 0.01 -0.07 0.01 0.12 -0.05 0.11 0.05 -0.09 -0.04 0.08 0.11 0.06 0.03 -0.00 0.17 -0.03 0.07 -0.12 -0.09 0.00 -0.03 -0.01 -0.12 -0.02 -0.03 -0.00 -0.11 0.01 0.02 0.03 -0.00 0.06 0.04 -0.00 0.01 -0.01 0.01 0.05 0.05 0.00 0.03 0.03 0.00 -0.04 -0.03 0.00 0.26 0.11 0.02 0.05 0.28 -0.10 0.07 -0.16 -0.20 0.23 -0.30 0.10 0.06 -0.17 -0.33 0.03 -0.09 -0.05 -0.23 -0.11 -0.08 -0.02 -0.20 -0.02 0.06 -0.17 -0.02 0.09 -0.02 0.03 0.05 0.07 0.00 -0.01 -0.03 0.15 0.05 0.04 0.00 0.05 0.04 0.00 0.04 0.01 0.00 0.00 -0.15 0.01 -0.11 -0.01 -0.01 -0.11 -0.02 -0.00 -0.13 0.12 0.05 -0.08 0.12 -0.06 0.11 -0.01 0.01 -0.01 0.02 0.00 -0.11 -0.10 -0.02 0.03 -0.09 -0.00 -0.12 -0.04 0.01 0.09 0.07 -0.10 0.17 -0.00 -0.04 -0.01 0.06 0.08 -0.02 -0.02 -0.01 -0.02 -0.12 0.06 -0.10 -0.09 -0.00 0.12 -0.02 0.01 0.01 -0.02 0.01 -0.01 0.04 -0.01 0.10 -0.04 0.01 -0.06 0.03 -0.01 0.06 0.01 0.00 0.24 0.20 -0.17 0.33 0.10 -0.09 -0.02 0.10 0.14 -0.11 0.16 -0.04 0.02 0.09 0.23 -0.05 0.03 0.02 -0.10 -0.18 0.15 -0.10 -0.11 -0.01 -0.11 -0.06 -0.01 -0.11 -0.09 -0.03 0.11 -0.09 0.01 -0.03 0.17 0.15 -0.17 -0.05 -0.01 -0.17 -0.05 -0.01 -0.09 0.23 -0.02 0.04 0.08 -0.01 0.12 -0.01 0.01 0.11 -0.00 0.00 -0.07 0.02 -0.00 -0.03 0.01 -0.02 0.03 -0.01 -0.01 0.00 0.01 0.00 0.02 0.04 -0.01 0.22 0.17 -0.07 -0.07 -0.02 0.00 -0.10 -0.08 0.03 -0.05 -0.05 0.02 0.00 -0.02 0.03 0.12 0.09 -0.06 -0.04 -0.05 0.01 -0.02 -0.07 0.00 0.03 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.04 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.31 -0.26 0.13 -0.31 -0.23 0.11 0.06 -0.13 0.34 -0.15 -0.11 0.02 -0.19 -0.04 -0.14 0.19 0.15 -0.09 -0.18 -0.17 0.07 -0.01 -0.12 0.00 0.00 -0.13 -0.00 0.05 -0.00 0.01 0.04 -0.01 0.01 -0.02 0.05 0.30 -0.01 0.00 0.00 -0.02 0.00 -0.00 -0.00 0.05 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 0.07 0.03 0.02 -0.02 -0.04 -0.10 -0.04 -0.02 0.10 -0.01 0.02 -0.06 0.04 -0.02 0.02 -0.06 0.06 -0.07 0.10 -0.03 -0.01 0.02 -0.06 0.05 -0.05 -0.01 0.05 -0.01 0.10 -0.03 -0.02 -0.07 0.05 -0.07 -0.02 0.05 0.07 -0.00 -0.13 0.02 -0.02 0.10 0.05 0.00 0.03 -0.08 0.01 -0.04 0.08 -0.00 0.05 -0.04 0.01 -0.03 -0.06 0.00 0.06 0.01 -0.05 0.05 0.02 -0.05 0.05 0.01 0.10 0.03 0.05 0.05 0.07 0.01 0.18 -0.06 0.03 -0.04 0.07 -0.04 0.02 0.08 0.00 0.01 0.06 -0.03 0.00 0.16 0.17 0.01 -0.07 0.21 -0.01 0.10 0.07 0.61 0.17 0.06 0.01 0.16 0.04 0.02 0.07 -0.26 0.03 0.03 -0.25 0.02 -0.16 -0.03 -0.01 -0.16 -0.03 -0.01 0.05 -0.01 -0.01 0.01 0.01 -0.04 0.01 0.00 -0.03 -0.02 -0.01 0.01 0.02 -0.03 -0.01 -0.03 -0.01 -0.04 0.05 -0.03 0.04 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.07 0.01 0.00 0.04 -0.01 0.03 0.02 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.02 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.03 -0.02 0.03 -0.00 0.02 -0.02 0.01 -0.07 -0.00 0.03 -0.07 -0.02 0.02 -0.05 0.01 -0.00 0.04 -0.00 0.04 0.00 -0.05 0.01 -0.02 -0.01 0.09 -0.02 -0.08 -0.07 -0.01 -0.01 -0.03 0.02 -0.04 0.04 0.96 -0.02 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.05 0.00 0.01 0.02 0.01 0.03 -0.00 0.01 -0.02 -0.08 0.04 0.02 -0.08 -0.02 0.16 -0.11 0.01 -0.10 -0.17 0.01 0.03 0.09 -0.00 0.01 -0.03 0.10 -0.04 0.02 -0.06 -0.02 0.08 -0.01 -0.03 -0.04 -0.04 0.10 -0.04 0.13 -0.12 -0.00 -0.09 0.03 0.03 -0.09 0.03 -0.01 -0.00 0.14 0.09 0.00 -0.16 0.02 -0.02 0.02 -0.09 0.02 0.00 -0.01 0.00 0.06 0.20 -0.01 -0.13 0.16 -0.02 0.02 0.03 0.03 -0.11 0.00 -0.08 0.09 -0.04 0.06 0.15 -0.04 0.15 0.12 -0.04 0.14 -0.17 -0.08 -0.07 0.11 0.09 -0.06 0.07 -0.04 0.02 0.03 -0.14 0.02 0.12 0.08 0.03 0.05 -0.24 0.03 0.01 -0.07 0.28 0.01 0.17 -0.01 0.01 0.17 -0.01 0.05 0.29 -0.01 -0.16 0.24 -0.02 -0.09 0.15 -0.01 -0.07 0.14 -0.01 0.02 -0.08 0.05 -0.06 -0.01 -0.03 -0.03 0.11 -0.02 0.01 0.20 -0.01 0.08 0.09 0.00 0.02 -0.02 0.10 0.01 -0.05 -0.07 -0.02 0.11 0.04 -0.07 -0.05 -0.07 0.11 -0.06 0.14 -0.15 0.01 -0.08 0.01 0.09 -0.13 -0.01 -0.08 -0.00 0.03 -0.12 0.00 0.05 -0.00 -0.00 -0.07 0.14 0.00 0.09 -0.05 0.02 -0.07 -0.19 0.01 0.07 -0.02 0.01 -0.02 0.05 0.08 -0.19 -0.04 -0.09 0.11 -0.07 0.06 0.18 -0.07 0.18 0.12 -0.07 0.11 -0.22 -0.13 -0.08 0.10 0.17 -0.08 0.02 -0.04 0.02 -0.03 -0.15 0.02 0.00 -0.06 0.03 0.08 0.02 0.02 -0.18 -0.07 0.31 -0.16 -0.24 0.01 -0.16 -0.25 0.00 -0.09 -0.04 0.00 0.05 0.05 0.01 0.10 -0.02 0.02 0.12 -0.03 0.01 -0.05 0.01 -0.02 -0.04 -0.00 0.01 0.07 -0.14 0.02 0.03 0.06 -0.01 0.04 0.04 -0.04 -0.03 0.01 -0.04 -0.03 0.03 0.02 0.05 -0.04 -0.04 -0.02 -0.00 0.07 -0.05 0.03 -0.08 0.03 -0.07 0.07 0.08 -0.00 0.04 0.02 0.02 -0.00 0.05 -0.14 0.00 -0.01 0.19 -0.00 -0.04 -0.06 0.00 0.16 0.07 0.01 -0.03 -0.24 0.01 -0.19 0.24 -0.03 0.01 -0.06 -0.03 -0.03 -0.05 0.11 -0.06 0.05 -0.09 -0.05 0.06 -0.09 -0.04 0.04 -0.04 -0.05 -0.08 0.12 0.10 0.01 -0.04 0.03 -0.05 -0.00 0.04 -0.01 -0.01 0.09 0.09 -0.02 0.16 0.06 0.01 -0.01 0.02 -0.02 -0.05 -0.25 0.02 -0.06 -0.28 0.02 -0.04 -0.20 0.02 -0.14 0.11 -0.02 -0.28 0.26 -0.05 -0.29 0.27 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.13 -0.01 0.01 0.14 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -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 -0.02 0.02 0.30 0.02 -0.01 -0.28 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 0.01 0.00 -0.02 -0.00 -0.01 -0.10 -0.12 -0.38 -0.13 0.15 0.36 -0.15 0.01 -0.02 -0.25 -0.02 0.01 0.24 -0.27 0.28 0.10 0.24 -0.25 0.17 -0.13 0.00 -0.01 -0.07 0.00 -0.01 -0.01 0.03 -0.00 0.00 0.01 -0.00 0.12 0.15 -0.08 -0.03 0.04 -0.02 -0.12 0.02 0.00 0.11 -0.02 -0.07 -0.09 -0.03 0.13 -0.05 0.04 -0.07 -0.03 -0.16 0.11 0.20 0.05 0.01 -0.02 -0.08 -0.00 0.01 0.05 -0.01 0.04 -0.05 0.01 -0.03 0.01 0.00 -0.00 -0.01 0.00 0.02 0.11 -0.01 0.09 -0.11 0.01 0.01 -0.11 -0.02 -0.24 -0.17 0.20 -0.05 0.05 -0.12 -0.01 0.06 -0.08 -0.02 0.04 -0.04 -0.29 -0.27 0.23 0.26 0.10 -0.13 0.03 -0.23 0.01 0.02 -0.23 -0.01 0.16 0.09 -0.01 -0.00 -0.00 0.00 -0.05 0.02 0.06 0.03 0.12 -0.00 0.02 0.11 -0.00 0.02 0.11 -0.00 0.08 -0.08 0.01 0.11 -0.11 0.02 0.11 -0.11 0.01 0.03 0.20 -0.01 -0.01 0.18 -0.00 -0.01 -0.11 0.01 0.05 -0.11 0.01 0.12 -0.04 0.02 0.06 -0.02 -0.03 0.06 -0.12 0.04 0.06 0.10 0.11 -0.06 -0.09 -0.10 0.02 -0.02 0.00 -0.09 0.01 0.04 -0.02 0.15 -0.07 -0.10 -0.17 0.01 -0.08 0.02 0.01 0.04 0.05 0.02 0.04 -0.10 -0.02 -0.04 0.07 -0.02 0.01 -0.01 0.00 -0.03 0.01 -0.00 -0.04 0.08 0.11 -0.15 -0.21 -0.02 0.03 -0.03 0.02 0.01 -0.03 0.00 0.01 -0.02 -0.02 -0.15 -0.22 0.01 0.01 0.17 -0.01 -0.16 -0.09 -0.02 -0.12 0.02 -0.01 -0.28 -0.34 -0.02 -0.05 0.13 -0.05 0.13 0.28 -0.16 0.10 0.03 -0.01 0.11 0.08 -0.00 0.03 -0.18 -0.00 0.02 -0.14 -0.00 -0.12 0.01 -0.02 -0.15 0.05 -0.02 -0.01 -0.05 -0.20 -0.01 -0.03 0.09 0.00 0.02 0.00 -0.01 0.02 -0.01 -0.00 0.03 -0.04 0.06 -0.06 -0.05 -0.00 0.03 0.40 -0.05 0.06 -0.09 0.04 -0.12 -0.05 0.01 -0.00 0.01 -0.11 0.06 -0.07 0.05 0.00 -0.00 0.03 0.05 0.05 0.01 -0.00 0.03 -0.01 -0.00 0.05 -0.01 0.01 -0.06 0.01 -0.01 -0.03 -0.00 0.01 0.00 0.01 -0.00 0.01 -0.11 0.03 -0.08 -0.01 -0.19 -0.01 0.01 0.04 0.08 -0.09 0.06 -0.08 0.03 0.02 0.11 -0.22 0.06 -0.00 0.08 0.03 0.16 -0.14 -0.38 -0.13 0.21 0.43 -0.14 0.06 0.09 -0.21 0.02 -0.03 -0.10 -0.03 -0.06 -0.07 -0.03 -0.05 -0.01 -0.00 0.04 -0.02 -0.00 0.03 -0.03 0.00 0.02 -0.04 0.07 -0.06 -0.01 -0.02 0.04 -0.03 -0.00 0.00 -0.05 -0.00 0.01 -0.05 -0.00 -0.01 0.02 0.00 -0.01 0.03 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.07 -0.00 0.01 -0.00 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.21 0.02 -0.01 -0.23 -0.02 0.01 0.27 -0.01 0.02 0.16 0.00 0.00 -0.02 0.00 -0.00 -0.02 -0.02 0.01 -0.00 -0.00 -0.04 -0.00 -0.00 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.03 -0.00 -0.00 0.00 0.01 0.03 -0.03 -0.06 -0.02 0.03 0.07 -0.02 -0.00 -0.00 -0.04 -0.04 0.04 0.50 -0.00 -0.00 -0.20 0.09 0.30 0.09 -0.09 -0.27 0.11 -0.01 0.01 0.16 -0.01 -0.00 0.17 -0.23 0.24 0.07 0.20 -0.23 0.14 -0.10 -0.05 0.03 -0.17 -0.04 -0.01 0.01 -0.07 -0.00 -0.01 0.03 -0.01 0.10 -0.05 0.08 0.03 -0.12 -0.06 -0.06 0.06 -0.04 0.04 0.05 0.26 0.06 -0.14 -0.19 -0.05 0.00 -0.11 0.04 0.02 0.07 -0.09 0.06 -0.02 0.08 0.19 -0.01 0.03 0.00 0.01 0.03 0.02 0.01 -0.13 -0.04 -0.01 0.09 0.03 -0.00 0.03 0.08 -0.00 0.05 -0.05 0.01 0.01 0.04 0.27 0.17 -0.20 -0.14 -0.06 0.04 -0.11 -0.10 0.07 -0.18 -0.02 0.02 -0.03 0.17 -0.19 -0.06 -0.07 0.07 0.11 0.14 0.14 0.02 0.09 0.03 0.01 0.24 0.34 0.02 0.10 0.03 -0.01 -0.21 -0.06 0.05 0.04 0.08 -0.01 0.05 0.10 -0.00 0.03 0.06 -0.01 0.06 -0.07 0.00 0.06 -0.06 0.01 0.05 -0.04 0.00 -0.01 -0.01 0.01 0.02 -0.02 0.00 -0.00 0.02 0.00 0.00 0.00 0.00 -0.10 -0.09 0.05 0.12 0.08 -0.05 -0.01 0.01 -0.01 0.03 0.02 0.00 -0.08 -0.08 0.02 0.02 0.02 -0.02 -0.09 -0.08 0.05 0.02 0.02 -0.01 0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.44 0.35 -0.17 0.07 0.03 -0.03 0.06 -0.09 0.23 -0.12 -0.06 -0.02 -0.16 -0.00 -0.15 0.29 0.20 -0.11 0.40 0.32 -0.16 0.02 0.06 0.00 -0.00 0.03 0.01 0.01 0.03 0.01 -0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.09 0.04 0.01 0.22 -0.08 0.01 -0.01 0.16 -0.00 0.02 0.00 0.01 -0.04 -0.01 0.08 0.03 -0.04 -0.02 -0.12 0.06 -0.02 0.06 0.08 0.12 0.06 -0.09 -0.07 -0.05 0.02 -0.10 0.01 0.00 0.01 0.06 0.01 -0.02 -0.05 -0.03 -0.00 0.01 0.00 -0.01 -0.05 -0.05 -0.01 0.17 0.07 -0.00 -0.11 -0.07 0.00 -0.03 -0.08 0.00 -0.07 0.07 -0.01 -0.04 -0.08 0.22 -0.13 -0.28 0.02 -0.06 0.04 -0.11 -0.07 0.06 -0.13 -0.03 0.03 -0.05 -0.21 -0.29 0.07 -0.17 -0.17 0.18 0.01 -0.12 0.02 -0.03 -0.21 0.01 0.12 0.13 0.02 -0.11 -0.11 0.02 0.33 -0.01 0.02 -0.11 -0.12 0.01 -0.11 -0.14 -0.00 -0.04 0.04 -0.00 -0.09 0.14 -0.01 -0.04 0.08 -0.00 -0.03 0.06 -0.01 -0.03 0.02 -0.01 0.03 0.01 0.00 0.00 0.02 0.00 0.01 -0.00 0.00 0.15 0.13 -0.04 -0.04 -0.04 0.02 -0.03 0.02 0.02 -0.06 -0.03 0.06 0.01 -0.03 -0.01 -0.02 0.00 -0.02 -0.00 0.00 -0.01 -0.08 -0.08 0.03 -0.05 -0.07 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.03 0.01 -0.00 -0.02 -0.01 0.00 -0.00 -0.02 -0.00 -0.01 0.01 -0.00 0.07 0.04 0.03 0.41 0.29 -0.17 -0.03 0.03 -0.07 -0.01 0.01 -0.02 0.02 0.00 0.01 0.43 0.32 -0.19 0.38 0.28 -0.11 -0.03 -0.19 0.00 -0.00 -0.12 -0.02 0.05 0.02 -0.02 -0.02 -0.01 0.00 0.07 0.03 0.01 -0.02 -0.02 0.00 -0.02 -0.03 0.00 -0.01 -0.00 0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.02 0.02 0.00 -0.07 0.02 -0.01 -0.27 0.02 -0.02 -0.27 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.01 0.01 0.16 -0.01 0.01 0.16 -0.03 0.04 0.53 0.00 -0.01 -0.13 -0.01 -0.00 0.04 -0.01 0.01 0.04 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 -0.00 0.01 -0.01 0.02 -0.01 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 -0.03 -0.50 0.01 -0.01 -0.17 -0.05 -0.22 -0.05 0.05 0.20 -0.07 0.00 -0.01 -0.07 0.00 -0.00 -0.07 0.12 -0.17 -0.04 -0.13 0.17 -0.08 -0.09 0.02 -0.02 0.05 -0.04 0.01 -0.00 0.05 -0.01 0.02 0.00 -0.01 0.05 -0.07 -0.13 -0.01 -0.07 -0.08 -0.08 0.03 0.03 0.06 -0.13 -0.12 -0.08 0.05 -0.09 0.13 -0.07 0.18 0.13 -0.05 0.20 -0.20 0.23 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 -0.01 -0.02 0.00 0.05 0.02 0.02 -0.03 -0.03 -0.00 -0.00 -0.02 0.00 -0.02 0.02 -0.00 -0.16 -0.01 -0.23 0.10 -0.03 -0.01 0.13 -0.01 0.27 0.03 0.01 0.08 0.15 -0.04 0.34 0.19 -0.16 0.14 -0.23 0.21 -0.25 0.01 -0.11 -0.00 0.05 0.00 -0.03 0.14 0.19 -0.04 -0.02 -0.05 -0.03 0.12 0.00 -0.04 -0.04 -0.04 0.00 -0.04 -0.04 -0.00 -0.01 0.04 -0.00 -0.03 0.04 -0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.02 0.01 -0.01 -0.14 -0.00 0.00 0.02 -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 -0.07 0.06 0.94 0.00 -0.00 -0.00 -0.03 -0.12 -0.03 0.03 0.12 -0.04 0.00 -0.01 -0.08 0.01 -0.00 -0.08 0.08 -0.10 -0.03 -0.07 0.10 -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 -0.03 -0.03 0.02 0.01 0.01 -0.01 0.00 -0.01 -0.00 0.07 0.06 -0.03 -0.08 -0.06 0.03 0.01 0.02 -0.01 0.04 0.03 -0.02 -0.03 -0.03 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.42 -0.33 0.18 0.47 0.37 -0.18 0.04 -0.05 0.11 -0.06 -0.04 0.00 -0.09 0.00 -0.08 -0.29 -0.22 0.11 0.21 0.16 -0.08 0.01 0.05 -0.00 -0.00 0.03 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 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.10 -0.01 0.06 -0.07 0.01 -0.06 -0.14 0.00 0.05 0.24 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.00 -0.06 -0.09 0.00 -0.01 -0.06 0.00 -0.01 -0.04 0.01 0.06 -0.14 0.01 -0.02 0.15 -0.01 -0.10 0.00 -0.01 -0.03 -0.03 0.02 -0.03 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.02 0.02 0.02 -0.01 0.02 0.02 -0.01 -0.03 0.03 -0.01 -0.02 0.04 0.01 -0.10 -0.13 -0.00 0.08 -0.21 0.02 0.18 0.01 -0.00 0.20 0.29 -0.03 0.20 0.29 0.02 0.02 -0.14 0.01 -0.25 0.49 -0.05 0.24 -0.02 0.06 0.25 -0.03 -0.03 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.00 0.02 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.08 -0.07 0.03 -0.06 -0.06 0.02 0.02 0.01 -0.01 0.06 0.04 -0.02 0.05 0.04 -0.02 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.45 0.36 -0.18 0.36 0.28 -0.15 0.04 -0.05 0.11 -0.06 -0.04 -0.01 -0.08 0.01 -0.06 -0.29 -0.24 0.13 -0.30 -0.24 0.12 -0.01 -0.09 0.00 0.01 -0.06 -0.01 0.04 0.05 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.00 0.02 0.02 0.00 -0.00 -0.05 0.00 -0.01 0.02 -0.00 0.03 -0.01 0.01 0.03 -0.01 -0.00 0.03 -0.05 0.00 0.06 0.02 0.00 0.19 -0.16 0.03 -0.07 0.10 -0.01 -0.04 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.04 0.00 0.02 0.01 -0.02 0.02 -0.00 -0.02 0.00 -0.01 -0.00 -0.00 -0.01 0.02 -0.02 0.00 0.01 -0.06 -0.00 -0.00 -0.00 0.09 -0.01 -0.11 0.05 -0.01 0.03 0.06 -0.00 -0.10 0.16 -0.02 -0.08 -0.09 -0.00 0.02 -0.15 0.01 -0.10 -0.10 0.04 -0.06 -0.08 0.02 -0.00 0.01 0.01 -0.02 0.02 -0.03 0.01 0.00 0.03 0.06 0.03 -0.01 0.05 0.06 -0.02 0.03 -0.16 0.03 -0.01 -0.21 -0.01 0.13 0.18 0.01 -0.12 0.24 -0.02 0.03 -0.01 -0.00 0.13 0.01 -0.03 0.13 0.00 0.05 -0.04 -0.48 0.03 -0.06 0.16 -0.02 0.30 -0.18 0.06 0.31 -0.19 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.03 0.01 0.04 0.03 -0.02 -0.00 0.00 0.00 0.08 0.06 -0.03 -0.08 -0.07 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.23 0.18 -0.10 -0.26 -0.20 0.10 -0.00 0.00 -0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.44 -0.34 0.18 0.48 0.38 -0.19 -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 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -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 -0.00 0.07 -0.02 0.00 -0.12 0.12 -0.02 -0.11 -0.16 0.00 -0.03 0.02 0.02 0.01 -0.02 -0.02 0.01 0.04 0.00 0.01 0.01 0.01 -0.01 0.03 0.03 0.03 -0.05 -0.03 0.00 -0.02 -0.02 -0.01 0.01 -0.00 -0.03 -0.03 -0.01 -0.01 0.00 -0.00 -0.05 0.03 -0.01 -0.03 -0.01 -0.00 0.30 0.10 0.01 -0.06 -0.01 -0.00 -0.04 -0.07 0.00 0.01 -0.05 0.06 -0.01 0.01 0.04 0.02 0.09 0.15 -0.18 0.13 -0.25 0.03 0.02 0.24 0.04 -0.05 -0.05 -0.02 0.01 -0.05 0.00 -0.06 0.01 -0.03 -0.11 0.00 0.01 -0.00 0.02 0.31 0.13 0.01 0.09 -0.01 0.01 0.15 0.11 -0.02 0.15 0.11 0.03 -0.03 -0.31 0.02 -0.14 0.28 -0.03 0.27 -0.10 0.06 0.28 -0.11 -0.01 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.02 -0.03 0.00 0.02 0.03 -0.00 0.00 0.01 0.02 0.03 -0.04 -0.04 0.00 -0.01 0.00 -0.00 0.02 0.05 -0.03 0.08 0.11 0.05 -0.10 -0.06 -0.02 -0.01 -0.08 -0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.02 -0.00 0.02 0.00 0.00 0.01 0.02 -0.00 0.09 -0.02 0.10 -0.00 0.09 0.11 0.02 0.19 0.27 -0.35 0.27 -0.49 0.08 0.03 0.50 0.02 -0.13 -0.13 -0.04 0.00 -0.12 0.02 0.05 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.02 -0.07 -0.03 -0.00 -0.02 -0.01 -0.02 -0.04 -0.03 0.01 -0.04 -0.03 -0.01 0.01 0.08 -0.01 0.04 -0.07 0.01 -0.06 0.02 -0.01 -0.07 0.02 0.00 -0.09 0.06 -0.00 0.01 -0.08 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.03 0.01 -0.03 0.00 0.01 -0.00 -0.02 -0.03 -0.03 -0.02 0.01 0.03 -0.01 0.00 0.01 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.01 -0.01 0.12 -0.02 0.03 0.03 0.03 0.00 -0.04 0.02 -0.00 -0.00 -0.00 0.00 -0.02 0.09 -0.01 0.06 -0.05 0.01 -0.03 -0.07 0.00 0.03 0.07 -0.01 0.02 0.06 -0.02 -0.02 0.02 -0.05 0.04 0.01 0.02 0.04 -0.01 0.02 0.01 -0.02 -0.00 -0.02 -0.04 -0.04 -0.12 0.22 -0.10 0.04 0.47 0.01 -0.28 -0.39 -0.07 -0.04 0.20 -0.01 0.07 -0.03 0.01 -0.16 -0.17 0.03 -0.16 -0.18 -0.03 0.02 0.27 -0.01 -0.11 0.20 -0.02 0.19 -0.08 0.05 0.20 -0.09 -0.01 -0.00 -0.02 0.00 0.00 0.01 0.01 0.02 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.12 -0.01 0.04 0.04 -0.01 0.02 0.00 0.01 -0.00 -0.00 0.02 -0.01 0.03 0.02 -0.04 -0.02 0.00 0.01 0.14 -0.01 0.00 0.00 0.01 -0.00 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 -0.05 0.01 -0.01 0.02 0.02 -0.00 -0.10 0.07 0.02 -0.08 0.05 -0.03 0.02 -0.01 0.05 -0.03 0.00 -0.02 -0.02 0.00 0.01 0.05 -0.03 0.01 -0.00 -0.06 -0.13 -0.30 -0.48 -0.15 0.31 0.46 -0.17 0.01 0.02 -0.32 0.02 -0.09 0.02 -0.01 0.01 0.00 0.10 0.10 -0.02 0.10 0.07 0.03 -0.02 -0.21 0.02 0.05 -0.10 0.01 -0.08 0.03 -0.02 -0.07 0.02 0.01 0.07 0.01 0.00 -0.01 0.02 0.00 -0.07 -0.04 -0.00 0.04 0.00 0.00 -0.02 -0.02 0.01 -0.02 -0.01 0.01 0.04 0.03 -0.04 0.01 0.01 -0.00 0.01 0.01 -0.00 0.02 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.10 0.01 0.04 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 -0.01 0.04 -0.00 0.11 0.01 0.01 -0.05 -0.03 -0.00 -0.06 -0.04 0.02 -0.05 -0.03 0.02 0.05 -0.05 0.12 -0.06 -0.04 -0.01 -0.09 0.01 -0.06 0.01 0.01 -0.00 0.01 0.00 -0.01 -0.06 -0.41 0.01 0.11 -0.15 -0.09 0.20 0.28 -0.10 -0.04 0.20 -0.01 -0.03 0.01 -0.01 -0.22 -0.15 0.05 -0.21 -0.16 -0.06 0.05 0.51 -0.03 -0.13 0.22 -0.02 0.13 -0.03 0.04 0.14 -0.04 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 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 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.13 -0.01 0.01 0.10 0.00 -0.00 -0.01 0.01 -0.01 -0.07 0.01 -0.01 -0.13 0.01 -0.01 -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 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.01 0.18 -0.00 0.00 0.00 0.05 0.48 0.11 -0.07 -0.47 0.15 -0.02 0.02 0.29 -0.01 0.01 0.22 -0.19 0.31 0.06 0.17 -0.30 0.13 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 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 -0.10 -0.01 0.01 0.13 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.10 0.01 -0.01 -0.13 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 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 0.03 0.00 0.00 0.01 -0.03 -0.37 -0.08 0.05 0.37 -0.12 0.01 -0.02 -0.22 -0.02 0.01 0.29 -0.26 0.43 0.08 0.23 -0.41 0.18 0.02 0.02 -0.00 0.01 -0.03 0.00 0.00 -0.02 0.00 -0.03 0.02 -0.00 -0.04 0.07 -0.01 -0.09 -0.05 0.02 0.01 0.05 0.04 -0.03 0.06 0.01 0.00 0.01 -0.10 0.11 0.03 -0.04 0.05 -0.02 0.12 0.05 -0.08 -0.02 0.02 -0.05 -0.04 0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.04 0.01 0.01 -0.21 0.14 -0.05 -0.28 0.04 -0.17 0.19 -0.14 0.48 -0.30 -0.09 -0.14 -0.31 0.04 -0.09 0.04 0.11 0.17 0.02 -0.12 -0.16 0.04 0.15 0.02 -0.10 -0.07 0.06 -0.12 -0.18 0.09 0.00 -0.04 0.00 -0.00 -0.04 -0.02 -0.02 0.01 0.01 -0.02 -0.03 -0.00 0.01 0.05 0.01 0.09 -0.16 0.01 -0.07 -0.00 -0.03 -0.09 0.02 0.01 0.04 -0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.05 0.01 -0.00 0.07 0.08 -0.04 0.01 0.02 0.02 -0.04 0.06 0.02 -0.06 -0.02 -0.06 -0.07 -0.10 0.04 0.05 -0.00 0.11 0.05 -0.08 -0.03 -0.02 -0.01 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 0.00 0.00 0.00 -0.00 -0.17 0.22 -0.10 -0.08 0.22 -0.24 -0.18 0.25 -0.38 0.20 0.21 -0.05 0.39 -0.05 0.36 -0.03 0.07 0.18 0.03 -0.11 -0.18 0.04 -0.01 0.03 -0.04 -0.12 0.01 0.02 0.03 0.04 -0.00 0.02 -0.00 -0.01 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 -0.01 0.01 0.10 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.04 -0.10 0.00 -0.07 0.11 -0.01 0.03 0.06 -0.00 0.13 -0.06 0.01 0.06 -0.05 -0.04 -0.04 -0.02 -0.01 -0.04 -0.10 0.04 -0.04 0.06 0.04 -0.02 0.05 0.01 0.03 0.02 0.00 0.00 0.01 0.02 0.05 -0.07 -0.03 0.03 0.07 -0.03 -0.00 0.03 -0.00 0.07 -0.07 0.01 0.07 0.01 0.00 -0.03 -0.01 -0.00 -0.05 -0.01 -0.00 -0.14 -0.01 -0.01 -0.16 0.21 -0.08 -0.16 0.12 -0.06 0.06 -0.07 0.14 -0.06 -0.06 0.01 -0.09 0.01 -0.05 -0.01 0.05 0.05 0.01 -0.11 -0.17 0.11 0.18 0.04 -0.02 -0.01 0.02 0.10 0.14 0.07 -0.06 0.11 -0.01 -0.10 0.10 -0.03 0.08 0.05 -0.02 0.08 0.05 0.03 -0.03 -0.22 0.01 -0.30 0.51 -0.06 0.21 0.01 0.08 0.22 -0.01 -0.05 0.03 -0.14 0.01 -0.05 0.11 -0.01 0.01 0.01 0.00 0.08 -0.03 0.01 -0.13 0.19 0.08 0.03 0.02 0.08 -0.01 0.09 -0.05 0.03 -0.08 -0.09 0.02 -0.09 -0.11 -0.00 -0.04 -0.05 0.04 -0.02 0.06 -0.05 0.08 0.04 0.06 -0.08 0.03 -0.01 -0.01 0.00 0.06 -0.04 0.01 0.00 0.01 -0.00 -0.03 -0.02 -0.00 -0.00 0.01 -0.00 -0.07 0.01 -0.01 0.25 -0.30 0.10 0.06 -0.10 -0.11 -0.03 0.11 0.02 -0.15 0.13 -0.23 0.01 0.01 0.14 -0.00 0.06 0.10 0.01 0.13 0.29 -0.13 0.03 -0.08 0.01 0.21 0.01 -0.23 -0.35 -0.07 -0.06 0.12 -0.01 -0.13 0.05 -0.01 0.02 0.02 -0.00 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.14 0.23 -0.02 0.07 0.02 0.04 0.07 0.02 -0.03 -0.02 0.07 0.00 -0.02 -0.06 0.00 0.01 0.02 -0.00 0.01 -0.00 0.00 0.07 -0.05 0.06 -0.00 0.02 0.04 0.01 -0.07 -0.03 0.04 -0.08 -0.04 -0.05 0.02 -0.07 0.01 -0.03 -0.03 -0.04 0.06 0.01 0.02 -0.01 0.03 -0.02 0.04 0.01 0.02 0.03 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.17 -0.18 0.04 -0.32 0.27 -0.28 0.01 0.06 0.07 -0.10 0.07 -0.15 -0.01 0.00 0.10 -0.28 0.50 0.27 0.09 0.05 0.32 -0.00 -0.06 0.01 0.06 0.01 -0.04 0.08 0.13 -0.04 0.01 -0.08 0.01 -0.03 -0.06 -0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.07 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.07 -0.19 0.01 0.16 0.19 -0.00 -0.04 -0.06 0.00 -0.12 0.06 -0.01 0.05 -0.03 0.00 -0.00 -0.01 0.02 -0.09 -0.09 -0.00 0.01 -0.03 -0.00 -0.02 0.02 -0.01 0.01 -0.00 -0.01 -0.03 0.03 -0.00 0.01 -0.01 -0.00 0.04 0.04 0.00 -0.10 -0.09 -0.00 -0.05 0.05 -0.01 0.02 -0.03 0.00 0.07 -0.01 0.01 0.07 0.04 0.00 0.05 -0.01 0.00 0.08 -0.05 0.02 -0.11 0.10 -0.08 0.01 -0.01 0.02 -0.05 -0.00 -0.04 -0.03 0.00 0.01 -0.13 0.22 0.11 0.01 -0.00 0.02 0.02 0.17 -0.00 0.03 0.17 -0.00 0.07 0.07 -0.01 0.04 0.14 -0.01 0.52 0.44 -0.02 -0.08 0.01 0.04 -0.08 0.01 -0.05 0.04 0.29 -0.02 0.09 -0.14 0.02 -0.01 -0.04 -0.03 -0.02 -0.03 0.03 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.02 -0.02 0.02 -0.02 0.00 -0.00 -0.00 0.02 -0.04 -0.02 0.02 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 -0.20 0.17 -0.15 -0.25 0.22 -0.19 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.24 -0.44 -0.26 0.16 0.12 0.63 0.00 0.01 0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.01 -0.03 0.00 0.05 -0.00 0.00 -0.06 -0.02 -0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.02 -0.00 0.01 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.11 0.01 0.04 -0.09 0.01 0.00 0.06 -0.00 0.00 -0.00 0.00 -0.01 0.04 -0.00 -0.00 0.04 -0.00 0.04 -0.03 0.03 -0.02 0.02 -0.01 0.01 -0.01 0.01 0.02 -0.01 0.02 0.01 -0.00 0.01 -0.02 0.04 0.01 0.02 0.00 0.05 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.00 -0.19 0.91 -0.07 -0.07 -0.09 0.01 0.09 0.10 -0.01 0.09 0.10 0.01 -0.00 0.03 -0.00 0.00 0.01 -0.00 -0.12 0.05 -0.03 -0.13 0.06 0.00 -0.01 0.03 0.00 0.00 -0.02 -0.00 0.01 0.00 0.00 -0.02 0.00 -0.00 0.05 -0.01 0.09 0.14 -0.05 0.26 -0.00 -0.05 -0.01 -0.04 -0.02 -0.12 0.04 -0.03 0.04 -0.06 0.02 -0.11 0.01 -0.01 0.01 -0.06 0.06 -0.05 -0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.44 0.34 -0.43 -0.07 0.08 -0.04 -0.07 0.06 -0.14 -0.15 0.09 -0.21 -0.11 0.02 -0.15 0.05 -0.08 -0.03 -0.15 -0.00 -0.39 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 0.07 -0.01 -0.03 0.14 -0.01 0.01 -0.01 0.01 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 0.00 -0.01 -0.02 0.01 0.00 -0.03 -0.03 -0.00 0.05 0.06 -0.00 -0.27 -0.23 -0.01 0.26 -0.09 0.03 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.05 -0.02 0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.01 -0.00 0.23 -0.12 0.03 -0.29 -0.16 -0.01 0.03 0.37 -0.02 0.01 0.21 -0.01 -0.04 0.03 -0.01 0.07 0.03 0.00 0.01 -0.00 0.00 -0.05 0.05 -0.03 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.02 0.00 -0.00 0.00 -0.01 -0.01 0.07 -0.01 -0.01 0.07 0.01 0.01 -0.00 0.00 0.10 -0.21 0.02 -0.13 -0.07 0.01 0.19 0.15 -0.04 0.19 0.14 0.05 -0.01 -0.07 0.01 0.14 -0.23 0.03 -0.22 -0.04 -0.11 -0.23 -0.02 0.08 -0.02 -0.08 0.00 -0.00 0.03 -0.00 0.01 0.01 0.00 0.02 -0.01 0.00 0.11 -0.16 0.05 0.11 -0.16 -0.05 -0.01 0.33 0.00 0.00 0.01 -0.00 -0.05 0.09 0.04 -0.04 0.05 0.01 -0.02 -0.00 -0.06 0.00 0.02 0.05 0.02 -0.09 0.00 0.00 0.00 -0.00 0.02 0.01 0.00 -0.05 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.01 0.00 -0.38 0.37 -0.19 -0.00 -0.16 -0.11 0.06 -0.05 0.11 0.07 -0.01 -0.19 -0.14 0.21 0.06 -0.05 -0.01 -0.15 -0.12 -0.12 -0.09 -0.12 -0.11 0.10 -0.25 -0.34 0.02 -0.00 -0.07 0.00 -0.04 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.00 0.02 0.01 0.02 0.02 0.01 -0.02 -0.02 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.08 -0.00 0.18 -0.06 0.04 -0.07 -0.00 0.03 -0.03 -0.02 0.01 -0.04 -0.06 0.04 -0.07 0.02 -0.02 0.01 0.02 -0.06 -0.07 0.03 -0.02 0.04 0.00 -0.01 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 -0.38 0.31 -0.31 0.44 -0.41 0.30 0.02 0.04 0.08 0.02 -0.02 0.01 -0.00 0.00 0.12 -0.14 0.23 0.10 0.06 -0.00 0.13 -0.03 0.01 -0.01 0.02 0.01 -0.00 -0.02 -0.03 -0.04 -0.00 -0.00 -0.00 0.02 0.02 -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 -0.00 -0.00 -0.00 0.00 -0.01 -0.04 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.14 -0.14 -0.12 0.21 0.11 -0.00 0.17 0.01 0.15 -0.14 0.10 0.10 -0.08 0.08 0.03 -0.05 -0.03 -0.09 0.14 0.04 -0.03 -0.05 -0.18 0.01 -0.04 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 -0.03 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.39 0.32 -0.30 0.11 -0.09 0.08 -0.01 0.21 0.12 -0.07 0.07 -0.14 -0.09 0.01 0.20 -0.04 0.04 -0.02 0.09 0.05 0.34 -0.05 -0.08 -0.04 -0.07 -0.06 0.06 -0.12 -0.16 0.03 -0.01 -0.02 0.00 0.02 0.02 0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.02 0.02 -0.00 -0.06 -0.14 0.00 -0.13 0.05 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.00 -0.10 0.24 -0.02 0.10 -0.22 0.02 0.15 0.08 0.01 0.12 0.02 0.01 0.06 -0.03 0.01 0.02 0.04 -0.00 -0.02 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.02 0.01 0.00 0.00 0.02 -0.05 -0.07 -0.06 -0.05 -0.07 0.06 -0.08 -0.08 -0.00 0.19 -0.11 0.02 -0.26 -0.17 -0.01 -0.31 -0.19 0.07 -0.30 -0.19 -0.09 0.06 -0.21 0.01 -0.07 0.27 -0.02 -0.29 0.13 -0.03 -0.29 0.13 -0.03 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.03 0.02 -0.00 0.03 0.04 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 -0.00 0.13 0.11 0.00 -0.01 -0.11 0.01 -0.15 -0.09 -0.00 -0.01 0.01 -0.00 -0.03 0.03 -0.00 0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.00 -0.00 -0.01 0.05 0.04 0.05 0.05 0.04 -0.05 0.05 0.05 0.00 -0.04 0.22 -0.02 0.52 0.36 -0.00 0.03 -0.32 -0.18 0.00 -0.29 0.21 0.01 -0.29 0.02 -0.03 0.14 -0.01 -0.18 0.06 -0.02 -0.18 0.06 -0.01 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.04 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 -0.06 -0.11 0.00 -0.01 0.00 -0.00 0.02 -0.00 0.00 -0.03 0.02 -0.00 -0.01 0.01 -0.00 0.00 -0.04 0.00 0.03 -0.06 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.02 0.01 0.01 -0.00 0.01 0.02 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.17 0.41 0.21 0.15 0.41 -0.22 0.30 0.24 -0.00 0.02 -0.09 0.01 -0.05 -0.05 0.00 -0.01 0.16 0.10 0.00 0.15 -0.11 -0.01 0.10 -0.01 -0.05 0.19 -0.02 -0.13 0.26 0.15 -0.11 0.23 -0.20 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 -0.03 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 0.04 0.08 -0.00 0.03 -0.00 0.00 -0.01 0.01 -0.00 -0.03 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.06 0.00 0.05 -0.09 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.00 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 -0.11 -0.28 -0.14 -0.10 -0.28 0.14 -0.20 -0.15 0.00 -0.00 -0.04 0.00 0.15 0.10 -0.00 0.05 0.25 0.12 0.07 0.23 -0.14 -0.04 0.18 -0.01 -0.06 0.26 -0.03 -0.20 0.35 0.20 -0.16 0.32 -0.27 -0.00 0.01 -0.00 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.03 -0.08 0.00 0.00 0.08 -0.00 0.03 0.04 -0.00 -0.01 -0.01 -0.00 0.01 0.13 -0.01 0.02 -0.08 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.03 -0.03 -0.01 0.03 -0.01 -0.01 -0.00 -0.00 -0.07 0.00 -0.17 -0.13 0.00 0.03 -0.44 -0.28 -0.02 -0.41 0.33 0.05 -0.23 0.01 -0.03 0.10 -0.01 -0.04 0.31 0.22 -0.00 0.27 -0.26 0.00 0.00 -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 0.02 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.08 0.04 -0.11 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 -0.01 0.01 -0.01 0.09 -0.34 0.54 0.33 -0.16 0.23 0.49 0.08 0.35 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -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 -0.00 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 0.01 -0.01 0.01 0.00 -0.00 -0.02 0.00 0.01 0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 -0.01 0.00 -0.02 -0.00 0.00 -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 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 0.00 0.03 -0.02 0.04 0.01 -0.06 -0.01 -0.03 0.03 -0.03 0.05 -0.01 -0.05 -0.04 0.08 0.06 0.02 0.03 0.10 0.22 -0.45 0.06 -0.17 0.43 0.03 0.00 -0.01 0.69 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.00 -0.01 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 0.02 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 -0.04 0.04 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.03 -0.02 -0.03 -0.02 0.00 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.50 -0.09 0.34 0.50 -0.15 -0.37 -0.35 -0.28 -0.03 0.00 0.01 -0.00 0.00 0.02 -0.00 0.02 -0.01 -0.01 0.02 -0.01 0.02 -0.00 0.02 -0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.05 -0.04 0.05 -0.01 0.00 0.02 -0.02 -0.02 -0.00 -0.06 0.02 -0.04 -0.04 0.01 -0.03 -0.04 -0.05 0.07 0.02 0.04 -0.00 0.09 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.01 -0.00 0.12 -0.13 0.04 -0.06 0.02 -0.10 -0.06 0.42 0.19 0.30 -0.09 0.16 -0.33 0.05 0.18 0.15 -0.29 -0.20 -0.07 -0.10 -0.37 0.08 -0.14 0.03 -0.02 0.11 -0.01 -0.03 -0.03 0.19 0.00 -0.01 0.00 0.03 0.01 -0.01 -0.07 0.03 0.04 -0.09 0.01 -0.05 0.02 -0.09 -0.02 0.02 -0.08 -0.01 0.04 0.04 0.04 0.07 0.04 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.40 -0.22 0.02 0.44 0.20 0.08 -0.05 0.06 0.68 0.01 -0.01 -0.20 -0.15 0.00 -0.03 0.14 -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 -0.01 0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.12 -0.07 0.00 0.13 0.06 0.03 -0.01 0.02 0.20 -0.05 0.06 0.68 0.46 -0.02 0.07 -0.48 0.02 0.01 -0.00 -0.00 0.00 -0.03 0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.03 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.00 0.02 0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.05 0.02 -0.00 0.08 -0.06 0.01 0.01 0.01 -0.00 -0.03 -0.02 0.00 0.07 -0.02 0.01 0.02 -0.03 0.00 -0.02 0.01 -0.03 -0.01 0.07 0.03 0.05 -0.03 0.03 -0.06 0.01 0.05 0.03 -0.06 -0.04 -0.02 -0.02 -0.08 -0.03 0.01 -0.02 -0.05 0.06 0.02 0.05 0.03 0.04 0.01 -0.00 0.00 -0.14 -0.07 -0.01 0.33 -0.08 -0.16 0.25 -0.09 0.20 -0.06 0.34 -0.07 -0.09 0.42 -0.06 -0.30 -0.22 -0.20 -0.30 -0.20 0.19 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 -0.03 -0.00 -0.05 0.01 -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 0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.05 -0.00 0.06 -0.05 0.01 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.05 -0.05 0.00 -0.05 0.03 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.04 -0.09 -0.09 -0.13 0.04 -0.02 0.04 0.13 0.01 -0.02 -0.01 -0.00 -0.01 -0.03 -0.00 0.00 -0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.01 -0.05 0.00 0.03 0.02 0.00 0.40 -0.09 -0.18 0.35 -0.08 0.24 -0.09 0.45 -0.05 0.07 -0.33 0.03 0.23 0.17 0.15 0.24 0.15 -0.14 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.03 -0.04 0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.02 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.02 0.03 -0.02 0.03 -0.02 0.20 0.41 0.41 0.52 -0.17 0.07 -0.15 -0.50 -0.01 0.03 0.02 0.01 0.01 0.04 0.01 0.02 0.01 0.03 -0.03 -0.02 -0.02 -0.01 -0.03 0.01 -0.03 0.00 0.00 -0.00 -0.01 0.09 -0.03 -0.04 0.08 -0.02 0.06 -0.02 0.11 -0.01 0.01 -0.04 0.00 0.03 0.02 0.01 0.03 0.01 -0.01 0.00 -0.02 0.00 -0.08 0.02 -0.01 -0.07 0.02 -0.01 0.03 0.06 -0.00 0.01 -0.00 0.03 -0.03 0.02 -0.02 0.02 0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 -0.00 -0.00 0.03 -0.03 0.04 0.01 0.01 -0.00 0.03 -0.00 -0.03 -0.00 0.07 0.06 0.00 -0.18 0.03 -0.02 0.18 -0.13 0.02 0.05 -0.09 0.01 -0.00 -0.01 0.00 0.01 -0.02 0.00 -0.02 -0.01 -0.04 -0.03 0.02 -0.05 0.04 -0.18 0.04 -0.07 0.18 -0.14 0.22 -0.06 -0.16 0.05 -0.10 -0.08 -0.03 -0.04 -0.14 -0.05 0.04 -0.02 -0.06 0.08 0.03 0.07 0.05 0.02 -0.07 0.46 -0.04 -0.14 -0.02 -0.02 -0.09 0.06 0.07 -0.08 0.05 -0.08 0.01 -0.15 0.01 0.12 -0.32 0.03 0.12 0.24 0.19 0.15 0.21 -0.20 0.01 -0.01 -0.00 -0.02 0.01 -0.00 -0.02 0.01 -0.00 0.01 0.02 -0.00 -0.02 -0.01 -0.06 0.06 -0.05 0.04 0.00 0.01 0.01 -0.02 0.04 0.03 -0.02 0.04 0.02 -0.00 -0.01 -0.06 0.06 -0.08 -0.01 -0.03 0.01 -0.06 -0.00 -0.01 0.00 0.02 0.02 0.00 -0.05 0.01 -0.00 0.05 -0.04 0.01 0.01 -0.03 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.07 0.04 -0.02 0.07 -0.10 0.48 0.09 0.32 -0.23 0.26 -0.46 0.09 0.21 -0.10 0.21 0.17 0.05 0.08 0.27 -0.01 0.06 0.00 0.01 -0.01 -0.01 0.02 0.01 -0.05 -0.02 0.14 -0.01 -0.06 -0.02 -0.00 -0.01 0.01 0.01 -0.01 0.01 -0.02 -0.00 -0.03 0.00 0.03 -0.09 0.01 0.03 0.06 0.05 0.04 0.06 -0.05 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.07 -0.13 -0.07 0.03 0.04 0.16 -0.00 0.05 0.01 -0.10 0.09 -0.08 -0.11 0.09 -0.09 -0.01 0.00 -0.03 0.01 0.03 0.08 0.04 -0.07 -0.03 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.36 -0.33 0.27 0.37 -0.33 0.27 0.03 -0.16 -0.07 -0.20 0.02 -0.13 0.13 0.00 0.03 0.16 -0.23 -0.05 0.11 -0.04 0.19 -0.00 0.03 0.00 0.01 -0.03 -0.01 -0.01 -0.01 -0.04 -0.00 0.02 -0.00 -0.04 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.19 0.09 0.00 -0.01 -0.01 -0.00 0.05 0.01 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.09 -0.05 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.02 0.01 0.03 0.00 0.03 0.10 -0.00 -0.02 0.02 -0.00 -0.16 -0.07 -0.01 0.01 -0.09 0.01 -0.01 -0.03 0.00 0.01 -0.00 0.00 -0.02 0.03 -0.02 -0.02 0.01 -0.02 0.00 -0.01 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.04 0.06 -0.04 0.02 0.06 -0.04 -0.03 -0.09 -0.06 0.00 -0.05 0.20 -0.02 -0.70 -0.56 0.02 0.03 -0.01 -0.01 0.03 -0.01 0.01 -0.02 0.04 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 0.00 0.02 0.03 0.00 -0.25 -0.09 -0.01 -0.23 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.41 -0.04 0.03 0.30 0.21 0.01 0.11 -0.02 0.01 -0.18 -0.05 -0.01 -0.03 0.01 -0.00 -0.02 -0.03 0.00 0.00 -0.00 0.00 -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 0.00 0.00 -0.00 0.00 -0.01 0.01 0.03 0.01 0.01 0.03 -0.01 0.01 -0.00 0.00 -0.22 0.01 -0.02 -0.09 -0.06 -0.01 -0.09 0.19 0.11 -0.08 0.17 -0.14 0.01 -0.37 0.02 -0.12 0.30 -0.03 0.01 -0.20 -0.10 -0.01 -0.18 0.12 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.01 0.02 -0.00 -0.01 0.02 -0.00 -0.02 -0.11 -0.24 -0.07 0.18 0.19 -0.02 0.02 0.03 0.01 0.05 0.13 0.01 -0.08 -0.14 0.01 -0.02 -0.02 0.07 -0.21 -0.23 0.03 0.13 0.34 -0.00 -0.00 -0.00 0.00 -0.03 0.00 -0.00 -0.04 0.00 0.01 -0.03 0.00 -0.01 0.05 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.11 0.17 0.06 -0.02 -0.06 -0.17 0.03 -0.11 0.01 -0.15 0.04 -0.13 0.12 -0.00 0.08 -0.22 0.32 0.07 -0.17 -0.02 -0.46 0.00 0.03 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.02 0.02 -0.07 0.01 0.01 0.02 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.01 -0.03 0.00 0.01 0.02 0.01 0.01 0.02 -0.01 -0.01 -0.00 0.00 0.05 0.07 -0.00 0.02 0.13 -0.01 -0.07 0.12 -0.01 0.00 0.01 0.03 0.01 -0.02 -0.02 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.00 0.00 0.00 -0.01 0.02 0.03 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.08 -0.21 0.02 0.01 -0.24 0.02 0.04 -0.27 0.02 -0.06 0.34 -0.03 0.00 0.04 -0.00 -0.02 0.04 -0.00 0.01 -0.02 -0.01 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.00 -0.00 0.02 -0.03 -0.01 0.02 0.00 0.05 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.10 -0.43 0.04 -0.45 -0.30 -0.00 -0.09 0.07 0.05 -0.08 0.06 -0.07 0.03 -0.18 0.01 0.05 -0.20 0.02 0.05 0.11 0.06 0.06 0.11 -0.07 0.05 0.01 -0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.13 0.11 -0.12 0.16 -0.17 0.06 -0.04 -0.02 0.01 0.22 -0.21 0.14 -0.22 0.19 -0.17 -0.02 0.02 -0.02 -0.14 0.18 -0.01 0.12 -0.08 0.14 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 -0.28 0.23 -0.25 0.28 -0.25 0.21 -0.03 0.10 -0.03 0.09 -0.07 0.09 -0.12 0.02 -0.03 0.04 -0.17 -0.23 0.05 -0.16 -0.18 0.02 0.03 0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.03 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.48 -0.06 0.01 0.10 0.06 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.09 0.05 -0.04 0.02 -0.01 0.02 0.61 0.01 -0.01 0.02 -0.01 0.03 -0.02 0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 0.03 -0.04 -0.02 -0.00 -0.00 0.02 -0.00 0.00 0.01 -0.00 -0.04 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.03 -0.00 0.03 -0.03 0.01 -0.01 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.03 -0.20 -0.16 -0.14 -0.20 -0.19 0.15 0.19 0.20 -0.02 -0.01 0.02 -0.00 -0.23 -0.20 0.01 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.37 -0.06 0.55 -0.36 -0.06 -0.49 0.30 -0.30 -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 -0.04 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.69 0.16 -0.08 -0.16 0.22 0.32 -0.05 -0.54 0.12 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 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 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 0.05 -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 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.03 0.07 0.04 -0.04 -0.06 -0.06 -0.01 -0.00 0.41 0.14 0.02 -0.14 -0.32 0.53 -0.07 -0.38 -0.49 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 -0.00 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 0.01 0.00 0.00 0.00 -0.00 -0.00 0.20 -0.24 0.53 0.27 -0.31 -0.49 -0.43 -0.04 -0.02 -0.05 -0.02 -0.00 0.02 0.04 -0.07 0.01 0.05 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 -0.09 -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 -0.01 -0.00 0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.39 -0.07 0.55 0.45 0.08 0.56 -0.02 0.02 -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 -0.06 -0.06 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.64 0.13 -0.07 0.05 -0.10 -0.13 0.04 0.71 -0.16 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -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 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -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 -0.09 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 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.16 -0.37 0.58 0.08 0.45 0.54 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 -0.09 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 0.24 -0.29 0.60 -0.30 0.36 0.52 -0.02 -0.00 -0.02 -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 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.07 -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 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -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 -0.20 -0.06 0.01 -0.32 0.47 0.69 0.04 0.38 -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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.08 -0.05 -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 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.15 -0.04 0.23 -0.17 -0.04 -0.24 -0.63 0.65 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 -0.08 -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 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -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 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.02 0.00 0.00 0.85 0.28 0.04 0.05 0.15 -0.26 0.02 0.19 0.24 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.09 0.01 -0.01 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 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.09 -0.13 0.27 0.11 -0.15 -0.23 0.89 0.10 0.05 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 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 -0.04 -0.05 0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.03 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.15 0.21 -0.09 0.42 0.62 -0.00 -0.00 0.00 -0.01 0.01 0.02 0.00 0.00 -0.00 -0.15 0.07 -0.25 0.32 -0.40 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 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 -0.05 -0.00 0.02 0.03 -0.00 0.00 0.00 0.02 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.42 0.61 0.05 -0.25 -0.37 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.24 0.10 -0.40 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 -0.04 0.00 -0.02 -0.03 0.00 -0.00 -0.00 -0.02 0.01 -0.03 0.03 -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 -0.06 0.29 0.41 -0.05 0.23 0.34 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.21 -0.09 0.34 -0.39 0.49 -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 -0.02 -0.02 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.03 0.01 -0.05 -0.03 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 -0.04 0.18 0.26 0.02 -0.12 -0.18 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.36 -0.15 0.59 0.36 -0.46 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.09 -0.02 -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 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.97 0.21 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.00 0.00 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.59 0.80 -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 0.00 0.00 -0.00 0.00 -0.00 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 254.15315 0.99999 0.00445 -1.6E-4 -0.00445 0.99999 -4.5E-4 1.6E-4 4.5E-4 1.0 asymmetric 1 0.03246 0.00970 0.00835 0.67630 0.20213 0.17404 798985.9 27.15 41.05 60.89 86.70 92.00 115.42 154.03 163.36 220.80 239.53 250.41 256.40 294.50 309.92 343.07 382.01 444.21 495.68 499.20 575.78 603.68 680.93 710.97 720.82 775.29 799.03 814.53 823.95 838.73 906.08 922.76 944.01 1028.39 1073.58 1094.44 1121.46 1155.27 1185.57 1206.54 1272.25 1384.50 1392.19 1413.82 1452.09 1453.88 1457.85 1479.42 1496.51 1506.08 1511.71 1523.27 1525.81 1531.03 1546.94 1582.06 1655.29 1685.07 1701.01 1736.42 1757.47 1815.92 1867.83 1874.71 1899.53 1954.93 1975.85 2008.40 2013.24 2021.85 2032.52 2088.41 2092.43 2100.45 2101.49 2101.66 2103.78 2115.49 2118.50 2131.05 2135.21 2173.45 2234.49 2269.57 2308.61 2316.48 2353.23 2407.95 4342.10 4352.41 4363.96 4365.51 4413.88 4426.53 4444.05 4446.20 4475.35 4485.19 4494.16 4495.41 4550.57 4559.64 4573.85 4592.05 4611.78 5059.37 0.304318 0.323284 0.324229 0.254969 -801.395688 -801.376721 -801.375777 -801.445036 202.864 70.388 145.768 0.000 0.000 0.000 0.889 2.981 42.498 0.889 2.981 33.868 201.087 64.427 69.402 1 0.593 1.986 6.750 2 0.593 1.984 5.929 3 0.595 1.980 5.147 4 0.597 1.973 4.449 5 0.597 1.972 4.332 6 0.600 1.963 3.885 7 0.606 1.944 3.322 8 0.607 1.938 3.207 9 0.619 1.899 2.629 10 0.624 1.884 2.475 11 0.627 1.874 2.391 12 0.629 1.869 2.347 13 0.640 1.833 2.091 14 0.645 1.818 1.997 15 0.656 1.782 1.814 16 0.671 1.736 1.625 17 0.698 1.657 1.369 18 0.723 1.586 1.191 19 0.725 1.581 1.180 20 0.766 1.470 0.962 21 0.782 1.428 0.893 22 0.830 1.309 0.728 23 0.850 1.263 0.673 24 0.856 1.248 0.656 25 0.894 1.164 0.568 26 0.911 1.128 0.533 27 0.922 1.105 0.512 28 0.929 1.090 0.499 29 0.940 1.068 0.480 0.499555e+23 22.698584 52.265420 0.557484e+08 7.746232 17.836359 0.100000e+01 0.000000 0.000000 0.159256e+09 8.202097 18.886027 0.562671e+07 6.750254 15.543035 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5303 2.2286 0.7207 2.4015 -85.2275 -111.0176 -108.8952 3.8513 2.2989 1.2221 16.4859 -9.3042 -7.1818 3.8513 2.2989 1.2221 113.4070 9.7544 0.9096 -4.1977 27.2797 -10.5917 -21.1331 0.9759 3.8415 -5.7797 -5918.8300 -1729.8582 -605.9598 -86.0164 85.6005 47.9679 5.7180 11.6228 9.6002 -1193.6903 -1145.8780 -387.3483 -5.1974 -8.5938 -11.8687 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -801.7000058 1.707E-9 4.677E-6 0.3043177 0.3232843 -801.3767214 -801.3757773 -801.4450363 12.6335784,-7.2693633,-5.3642151,-2.0493218,0.57022,0.3218673 C01 [X(C15H18N4)] -0.1215034 -0.8416872 -0.4116852 -0.1005623 -0.3693322 0.0170937 -1.6522197 0.0884285 -0.2401794 -0.1466536 -0.0149323 -0.2947843 -2.6535973 0.458241 -0.2353205 1.3721973 -0.5869071 0.1954722 -0.0300459 0.0181382 -0.4094511 -2.0047895 0.1195561 -0.1379116 1.2013791 -1.1364741 0.0752254 -0.0434167 -0.0339444 -0.4354485 -2.1000206 0.2835616 -0.1387482 -0.8338995 -0.7399557 -0.0968607 -0.1756184 0.0062903 -0.4195108 -0.0828803 0.0528626 -0.0192389 0.2104332 -0.2048926 0.00495 0.1241724 0.0843888 0.0003891 0.0501598 0.1069607 -0.2918861 0.0986973 0.0297031 -0.1336969 -0.2067304 -0.1144772 0.220804 0.66721 0.2070001 0.1651608 0.1621832 0.7871457 0.1224859 0.1208647 0.1079209 0.0234929 -0.0688273 0.1086704 -0.0383181 -0.038196 -0.031592 0.0352499 -0.1614803 0.0472125 -0.0056341 -0.1889376 0.0230629 0.1034468 -0.0450411 -0.1082556 0.2162396 -0.0537921 0.0801422 -0.0296763 -0.0658306 -0.0719386 0.1601738 -0.0805358 0.0703491 0.0835141 0.0650349 0.0369557 0.0672162 -0.1683428 0.0556606 -0.1026546 0.0721742 -0.1305858 -0.0462828 -0.03648 -0.016039 -0.071411 -0.0905386 0.0997543 -0.0651261 0.0834914 -0.01857 0.0474762 -0.0491959 0.0622059 0.0494067 -0.2647259 0.051529 -0.0390044 0.0243145 -0.1046693 -0.0277112 -0.0347959 -0.0316694 0.0851362 1.5190537 0.3315179 0.1349158 -0.1626769 1.4055698 0.0632818 0.0819996 0.1045758 0.1300972 1.2929374 -0.3575533 0.0752415 0.258215 1.4690197 0.0962738 0.104498 0.0508218 0.1165663 4.0963754 -0.6277833 0.3255088 -0.3443543 0.7917942 -0.0152054 0.2605321 -0.0386982 0.4405535 -0.5501032 -0.1445059 -0.0447006 -0.2559873 -1.501765 -0.0935103 -0.0388034 -0.0850884 -0.213736 0.1208632 -0.0586046 0.0027306 0.1486223 -0.3439191 -0.0110534 0.0191533 -0.0365657 0.0326826 0.0475331 -0.0756074 -0.0049175 -0.2817672 -0.2713153 -0.036249 -0.0132247 -0.0175188 0.0338922 0.1585314 -0.0296317 0.0234634 -0.0254463 0.0842997 -0.109166 0.0347099 -0.1004191 -0.047288 0.1403081 -0.0281873 0.0298187 -0.0573025 0.0868266 -0.1037071 0.0181457 -0.1102395 -0.0765968 -0.1382224 0.0099846 0.0354084 0.0400039 0.1031717 0.0467923 0.0014869 0.058949 0.0309974 0.0793554 -0.0548048 -0.0602785 -0.0532284 0.0400911 -0.117217 0.0025208 -0.056793 -0.1331612 0.0896502 0.0289373 0.0384359 -0.0089522 -0.138844 0.0618103 0.0920679 0.0321035 0.0296034 0.0501029 -0.0871858 0.1167494 -0.1058613 0.113678 0.0340092 0.1248344 0.0403342 0.0001766 0.0699021 -0.1419221 -0.002406 -0.1532115 -0.0120294 -0.0453742 -0.0056809 -0.0482117 0.1125963 0.0376408 0.0382691 -0.092952 0.1569607 0.0215539 0.013342 -0.1318907 0.0517976 -0.0817093 -0.0387683 0.0248202 0.108741 0.1254144 0.0238256 0.0427602 0.1633987 -0.01883 0.0086203 -0.0034022 -0.1153238 -0.0357987 -0.0697072 -0.1173007 -0.0432532 -0.0357389 -0.0548428 0.1043344 -0.0861545 0.0347685 -0.0206961 0.0317907 0.1124196 -0.0030996 -0.021286 -0.004021 0.2152934 0.3045906 0.0941354 0.0113091 0.1420663 0.1310206 -0.0158119 -0.010386 -0.0019248 0.3896843 0.0392669 0.0073259 0.0955721 0.0062148 -0.0165773 0.0653366 0.0803857 0.1117528 -0.0024774 0.0670116 0.0359433 -0.0802516 0.0260792 0.0029954 -0.0600829 -0.0656153 -0.102435 -0.0500214 -0.1514653 0.0683579 -0.0184357 -0.0132674 0.0419528 -0.0050712 -0.0231384 0.0024316 0.1170389 -0.1509025 -0.000952 -0.0214231 0.0822626 0.0372334 0.001133 -0.0158634 -0.0048685 0.1166121 0.0462183 -0.0454182 -0.0609926 -0.0353179 -0.0001337 0.0885929 -0.0318007 0.1243733 -0.022582 0.0313602 -0.0321683 0.0672909 -0.0255278 0.0227084 -0.0904133 0.0378325 -0.1288754 -0.0317058 388.4698417|10.884144|320.5011499|-0.5613158|14.2028797|244.6637401 0.000008869 -0.000006104 0.000005106 0.000005437 0.000003336 0.000002003 -0.000019084 -0.000004983 0.000000415 -0.000010928 0.000009630 0.000002393 -0.000001953 -0.000002595 0.000001672 -0.000000365 0.000005443 0.000002274 -0.000007525 0.000007351 -0.000006229 0.000002528 -0.000000156 0.000001936 -0.000001614 -0.000000619 0.000002784 -0.000001144 0.000000378 -0.000000684 -0.000000921 0.000001488 0.000001236 0.000000394 0.000001800 0.000001932 0.000003676 -0.000001084 -0.000001253 0.000019318 -0.000001182 0.000000782 0.000019299 -0.000007806 -0.000000531 -0.000006365 -0.000000860 -0.000009948 -0.000003277 0.000001797 -0.000000588 0.000006631 -0.000004602 -0.000004001 -0.000002247 -0.000001958 -0.000010551 0.000001424 0.000001432 0.000001678 -0.000002694 0.000001601 0.000001430 -0.000000707 -0.000000630 0.000002486 -0.000002325 0.000001439 0.000001275 0.000000229 0.000001144 0.000000907 0.000000686 0.000002232 0.000002850 -0.000001642 0.000002275 0.000002067 -0.000000605 -0.000000661 0.000002834 0.000001889 0.000002332 0.000004025 0.000001952 0.000000778 -0.000000389 0.000000453 -0.000001723 -0.000005012 -0.000002810 0.000000574 0.000000727 -0.000003846 -0.000000503 -0.000002582 -0.000004540 -0.000002124 0.000000248 -0.000002839 -0.000000773 -0.000001757 0.000001801 -0.000001723 -0.000000092 0.000000884 -0.000002307 0.000000061 0.000001959 -0.000002637 0.000000496 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4529,1.481,.3506;.153,.2588,.339;1.9094,-1.1892,.3778;2.3005,1.1735,.5354;-2.5671,.3242,-.1491;-2.5122,-.3114,-1.4056;-1.7212,1.5233,.138;-3.4295,-.1517,.8452;-3.3322,-1.4253,-1.62;-1.5985,.1918,-2.4948;-4.2325,-1.2666,.615;-4.1816,-1.9044,-.6237;-2.4098,2.8532,.184;3.2264,-1.4133,.4578;3.6213,.9375,.6184;1.5136,.0976,.4223;4.1323,-.3575,.5827;3.6822,-2.8407,.4067;4.5152,2.134,.7481;-3.4643,.355,1.8037;-3.3041,-1.9197,-2.5854;-.5498,-.0127,-2.2561;-1.8255,-.2911,-3.4466;-1.694,1.2734,-2.6257;-4.8922,-1.6308,1.3943;-4.8046,-2.7707,-.817;-2.8986,3.0557,-.7752;-3.1966,2.8442,.9458;-1.7056,3.6564,.4058;5.1964,-.5409,.6483;-.3954,-.5861,.2085;3.2223,-3.4121,1.2182;3.3683,-3.3015,-.5346;4.7667,-2.9175,.4916;5.5648,1.8454,.813;4.3831,2.7961,-.1128;4.2497,2.7067,1.6416; Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4529,1.481,.3506;.153,.2588,.339;1.9094,-1.1892,.3778;2.3005,1.1735,.5354;-2.5671,.3242,-.1491;-2.5122,-.3114,-1.4056;-1.7212,1.5233,.138;-3.4295,-.1517,.8452;-3.3322,-1.4253,-1.62;-1.5985,.1918,-2.4948;-4.2325,-1.2666,.615;-4.1816,-1.9044,-.6237;-2.4098,2.8532,.184;3.2264,-1.4133,.4578;3.6213,.9375,.6184;1.5136,.0976,.4223;4.1323,-.3575,.5827;3.6822,-2.8407,.4067;4.5152,2.134,.7481;-3.4643,.355,1.8037;-3.3041,-1.9197,-2.5854;-.5498,-.0127,-2.2561;-1.8255,-.2911,-3.4466;-1.694,1.2734,-2.6257;-4.8922,-1.6308,1.3943;-4.8046,-2.7707,-.817;-2.8986,3.0557,-.7752;-3.1966,2.8442,.9458;-1.7056,3.6564,.4058;5.1964,-.5409,.6483;-.3954,-.5861,.2085;3.2223,-3.4121,1.2182;3.3683,-3.3015,-.5346;4.7667,-2.9175,.4916;5.5648,1.8454,.813;4.3831,2.7961,-.1128;4.2497,2.7067,1.6416; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/gaus #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 ferimzone_Z CONF12 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 545 A 526 A 526 828 545 68 68 1350.7234600121 37 37 37 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 -0.0319042781 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.364180 0.000000 3.565321 2.276718 0.000000 2.776657 2.342431 2.400054 0.000000 2.461315 2.764345 4.754749 4.988357 0.000000 3.246195 3.236062 4.847893 5.397625 1.409150 0.000000 1.286696 2.269758 4.538349 4.056380 1.495298 2.524756 0.000000 3.430804 3.641255 5.458821 5.889359 1.399593 2.435843 2.494778 0.000000 4.540898 4.338190 5.614354 6.567022 2.410198 1.399652 3.792024 2.776441 0.000000 3.327288 3.332071 4.739703 5.034681 2.541215 1.508051 2.952865 3.824411 2.526992 0.000000 4.680229 4.651400 6.147009 6.974260 2.426485 2.820467 3.783828 1.393104 2.414768 4.328481 0.000000 5.129675 4.939111 6.214077 7.268716 2.792535 2.436412 4.287512 2.407381 1.394151 3.816715 1.394269 0.000000 2.395822 3.649988 5.918958 5.013121 2.555690 3.542815 1.498289 3.241345 4.733898 3.862200 4.525506 5.140649 0.000000 4.682459 3.500819 1.338260 2.748582 6.078801 6.133342 5.762295 6.785410 6.879800 5.879958 7.461984 7.502566 7.074158 0.000000 4.119003 3.545136 2.740725 1.344295 6.265954 6.578485 5.395946 7.138015 7.677489 6.123308 8.157235 8.396698 6.342897 2.389166 0.000000 2.405429 1.372675 1.347078 1.337719 4.126785 4.440234 3.546452 4.967405 5.474611 4.266559 5.908986 6.126776 4.800297 2.284206 2.277345 0.000000 4.945507 4.034134 2.382218 2.387831 6.773682 6.935781 6.164296 7.569125 7.855575 6.528028 8.414134 8.542186 7.298369 1.396781 1.392663 2.662781 0.000000 5.981585 4.697544 2.422993 4.247310 7.027040 6.931984 6.950760 7.615674 7.437181 6.745417 8.072402 7.986034 8.341573 1.499326 3.784686 3.651950 2.529834 0.000000 5.026598 4.765815 4.239272 2.423418 7.364820 7.746179 6.295895 8.267542 8.936316 7.187946 9.386411 9.686350 6.985066 3.785348 1.499174 3.641821 2.526204 5.055574 0.000000 3.528148 3.903734 5.770140 5.959121 2.149273 3.413253 2.679133 1.084703 3.861106 4.688772 2.152306 3.392889 3.158547 7.050029 7.207616 5.172429 7.727003 7.952102 8.243295 0.000000 5.321137 5.024900 6.041119 7.121713 3.393139 2.146092 4.666537 3.861440 1.085036 2.715835 3.395776 2.149037 5.590116 7.222528 8.147993 6.027117 8.232722 7.655653 9.417385 4.946096 0.000000 3.005867 2.702221 3.790685 4.162126 2.936365 2.159507 3.076171 4.234374 3.184586 1.094827 4.835072 4.408310 4.198357 4.856577 5.153994 3.382790 5.486305 5.744363 6.267993 5.011089 3.366242 0.000000 4.409482 4.306709 5.420530 5.918197 3.435422 2.153522 4.019023 4.583931 2.625464 1.091212 4.821052 4.015334 4.838311 6.482663 6.906632 5.125318 7.192693 7.189046 7.980068 5.537969 2.362289 1.767007 0.000000 3.231374 3.637320 5.298113 5.094904 2.792286 2.160924 2.775105 4.134053 3.313313 1.093671 4.837160 4.504992 3.301841 6.398132 6.236120 4.578332 6.848287 7.417838 7.118788 4.857681 3.576353 1.760610 1.771743 0.000000 5.520880 5.489825 6.891328 7.767663 3.407352 3.904490 4.645612 2.151459 3.400270 5.412509 1.084028 2.156904 5.266241 8.175296 8.926258 6.705725 9.149956 8.715451 10.153389 2.479895 4.294583 5.899159 5.885090 5.901161 0.000000 6.194941 5.923816 7.000461 8.238171 3.876876 3.413168 5.371885 3.393063 2.150104 4.676546 2.154147 1.084373 6.193901 8.244025 9.317020 7.048580 9.362190 8.574809 10.647280 4.293488 2.470377 5.270747 4.683830 5.413137 2.489336 0.000000 3.119080 4.286747 6.516591 5.682519 2.821878 3.447259 2.137424 3.632499 4.580409 3.584506 4.732200 5.125574 1.095469 7.681629 6.995584 5.445356 7.932690 8.914662 7.624639 3.776852 5.309929 4.138166 4.414641 2.837563 5.535732 6.130298 0.000000 3.120956 4.274582 6.531664 5.759988 2.818826 3.994417 2.138735 3.006652 4.982969 4.628896 4.252173 5.097378 1.095233 7.721313 7.087038 5.477576 8.005956 8.940159 7.746962 2.646498 5.930924 5.041744 5.568116 4.181016 4.806466 6.100823 1.759406 0.000000 2.510924 3.873312 6.045628 4.714920 3.486280 4.435662 2.149954 4.203192 5.707252 4.519747 5.537583 6.173605 1.091009 7.073116 5.984437 4.798829 7.086890 8.440445 6.413547 3.993344 6.526517 4.677962 5.517106 3.855970 6.251922 7.239222 1.782964 1.781676 0.000000 6.007595 5.115775 3.361189 3.367224 7.852168 7.980824 7.237006 8.636877 8.869220 7.522408 9.456843 9.561549 8.342010 2.162931 2.160463 3.744546 1.081765 2.764124 2.762117 8.783213 9.198710 6.460094 8.132460 7.841399 10.174676 10.350765 8.971674 9.054807 8.081703 0.000000 2.072765 1.015695 2.388482 3.235886 2.381752 2.676137 2.492381 3.130397 3.559771 3.059495 3.918093 4.094567 3.985793 3.723426 4.315511 2.039019 4.548924 4.663646 5.639574 3.584398 4.247942 2.535130 3.936011 3.629982 4.766378 5.026403 4.527255 4.489642 4.444579 5.609272 0.000000 6.180850 4.865158 2.715010 4.726951 7.024775 7.027381 7.068489 7.417270 7.413780 7.072151 7.780880 7.777113 8.487891 2.138594 4.408917 3.983913 3.250035 1.093836 5.714245 7.697066 7.699940 6.152702 7.548593 7.803830 8.309621 8.305715 9.125365 8.967642 8.655010 3.530669 4.700453 0.000000 6.185273 4.876199 2.724416 4.723430 6.965872 6.654314 7.045126 7.618045 7.042330 6.380837 7.952039 7.678551 8.472451 2.137857 4.400343 3.988666 3.240260 1.093990 5.701397 8.094533 7.115918 5.397357 6.672138 7.136469 8.645664 8.194968 8.930051 9.113674 8.662652 3.515964 4.700155 1.762294 0.000000 6.827251 5.603474 3.341259 4.777109 8.043901 7.960788 7.870113 8.657476 8.501601 7.687847 9.150233 9.074238 9.213986 2.153269 4.023642 4.436051 2.639057 1.090555 5.064338 8.954320 8.694933 6.652316 8.115693 8.307952 9.785943 9.661446 9.800067 9.839609 9.225786 2.420243 5.671287 1.776938 1.776539 0.000000 6.046462 5.659501 4.770754 3.344316 8.328790 8.649406 7.324326 9.213408 9.786349 8.061596 10.281600 10.541226 8.062629 4.026564 2.153905 4.429409 2.637743 5.066440 1.090524 9.204773 10.216797 7.089424 8.793479 8.052435 11.035004 11.466884 8.695833 8.819179 7.503679 2.420145 6.465455 5.769979 5.755944 4.839985 0.000000 5.033005 4.953373 4.716213 2.718518 7.376830 7.672861 6.240637 8.404985 8.922807 6.945203 9.553210 9.783128 6.799605 4.402565 2.137607 3.975190 3.239112 5.703951 1.094083 8.438819 9.351238 6.067616 7.693590 6.750082 10.387504 10.765609 7.316394 7.653407 6.171013 3.518009 5.863179 6.454551 6.195854 5.758328 1.776961 0.000000 5.028251 4.946914 4.717244 2.715478 7.439922 8.007344 6.270000 8.232515 9.230134 7.591838 9.422766 9.873219 6.818706 4.407132 2.138150 3.972438 3.244128 5.711494 1.093974 8.066128 9.814844 6.754386 8.472572 7.455938 10.121733 10.863992 7.553890 7.479975 6.155875 3.525614 5.871402 6.218928 6.450685 5.763849 1.777122 1.761766 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3305,-1.5061,-.2272;.226,-.2617,-.2803;1.9199,1.2592,-.2476;2.4084,-1.0828,-.0561;-2.5326,-.4077,-.1784;-2.684,.3724,.9853;-1.6141,-1.5876,-.1929;-3.2549,-.0958,-1.3359;-3.5632,1.4606,.9425;-1.9239,.0471,2.2466;-4.1197,.9961,-1.3609;-4.2726,1.7762,-.2155;-2.2438,-2.947,-.172;3.2261,1.539,-.1671;3.7185,-.7913,.0205;1.578,-.0424,-.189;4.1752,.5233,-.0313;3.6216,2.984,-.2279;4.6611,-1.9478,.1672;-3.1316,-.7122,-2.2199;-3.6938,2.0653,1.8338;-.8589,.2753,2.1356;-2.3042,.6259,3.0899;-2.0015,-1.0152,2.4947;-4.6696,1.2327,-2.2647;-4.9458,2.6263,-.2206;-2.8612,-3.0605,.7257;-2.91,-3.0672,-1.033;-1.4883,-3.7338,-.1912;5.2307,.7516,.0326;-.3635,.5637,-.3339;3.2671,3.4324,-1.1605;3.1577,3.5351,.5954;4.7037,3.1053,-.167;5.6987,-1.6157,.2167;4.4261,-2.5105,1.0756;4.5489,-2.6338,-.6776; 0.6762969 0.2021300 0.1740440 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= 526 RedAO= T EigKep= 1.42D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.20D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.700005769154 -801.700005769 1 7.981018776222e+02 -4.565078578992e+03 1.614578872571e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605419884 LenY= 6605122314 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. PT931.300S Mon Feb 6 18:28:10 2023 -14.36743 -14.35080 -14.31052 -14.30835 -10.27906 -10.22927 -10.22893 -10.22085 -10.19098 -10.18775 -10.17951 -10.17644 -10.17493 -10.17405 -10.16771 -10.16419 -10.16287 -10.16241 -10.16084 -1.03672 -0.98115 -0.89764 -0.87740 -0.85551 -0.79293 -0.77666 -0.75864 -0.74330 -0.72275 -0.70182 -0.68792 -0.63733 -0.63301 -0.61284 -0.59468 -0.57006 -0.53571 -0.53147 -0.51517 -0.48141 -0.47727 -0.47170 -0.46117 -0.43970 -0.42714 -0.42578 -0.41964 -0.41662 -0.41294 -0.40748 -0.40472 -0.40149 -0.39242 -0.38856 -0.38581 -0.37411 -0.36854 -0.36076 -0.35247 -0.34616 -0.32189 -0.30145 -0.29099 -0.28721 -0.26145 -0.25846 -0.25241 -0.21898 -0.04224 -0.03236 -0.01747 -0.01551 0.00248 0.01342 0.01604 0.01937 0.02469 0.02843 0.03561 0.04185 0.04248 0.04646 0.05076 0.05185 0.05735 0.06136 0.06811 0.07031 0.07300 0.07717 0.07859 0.08077 0.08789 0.08870 0.09445 0.09774 0.10309 0.10672 0.11126 0.11224 0.11490 0.12074 0.12390 0.12896 0.13135 0.13613 0.13844 0.14323 0.14558 0.15021 0.15522 0.15712 0.16153 0.16332 0.16635 0.17034 0.17514 0.17940 0.17984 0.18504 0.18667 0.18822 0.19074 0.19506 0.19869 0.20074 0.20299 0.20566 0.20942 0.21568 0.21841 0.21930 0.22305 0.22686 0.22885 0.23099 0.23145 0.23399 0.23820 0.24236 0.24590 0.24783 0.25042 0.25442 0.25864 0.26343 0.26555 0.26865 0.27134 0.27522 0.27646 0.28051 0.28543 0.28672 0.29404 0.29794 0.29988 0.30317 0.30825 0.31178 0.31704 0.31999 0.32514 0.33047 0.33079 0.33709 0.34088 0.35208 0.35362 0.36007 0.36856 0.37069 0.37790 0.38686 0.39094 0.39729 0.40547 0.41212 0.41521 0.42087 0.42957 0.43681 0.44686 0.45295 0.45873 0.46592 0.47748 0.48044 0.48556 0.49011 0.49783 0.50453 0.51971 0.52455 0.54078 0.55056 0.55488 0.55702 0.56566 0.56744 0.57187 0.58038 0.58720 0.58893 0.59919 0.60245 0.60604 0.61063 0.61496 0.62047 0.63009 0.63400 0.63947 0.64158 0.65519 0.65707 0.66234 0.66891 0.67733 0.67963 0.68692 0.69836 0.70596 0.70995 0.71322 0.71617 0.72194 0.72543 0.73516 0.73729 0.74348 0.74619 0.74654 0.75580 0.76476 0.77352 0.78240 0.78369 0.79964 0.81143 0.81937 0.82975 0.83438 0.83897 0.84784 0.84998 0.85337 0.86439 0.87564 0.89462 0.89599 0.90585 0.91889 0.92677 0.93649 0.94315 0.94896 0.95668 0.96350 0.96971 0.97345 0.97923 0.98146 0.99754 0.99959 1.00999 1.01968 1.02196 1.02459 1.03391 1.04465 1.04875 1.05525 1.07553 1.08225 1.10131 1.10658 1.11268 1.12508 1.14748 1.16168 1.17835 1.21649 1.22781 1.23934 1.24321 1.24780 1.27491 1.31608 1.32454 1.34010 1.34304 1.36622 1.36918 1.37503 1.38782 1.40573 1.41495 1.42484 1.44171 1.45625 1.46159 1.46604 1.47352 1.49157 1.49965 1.50515 1.50619 1.51072 1.51698 1.53254 1.54731 1.55116 1.56226 1.56513 1.56668 1.57156 1.57507 1.58698 1.58762 1.59906 1.61364 1.61679 1.62155 1.62470 1.62941 1.64709 1.65743 1.67136 1.67477 1.69070 1.69888 1.70150 1.70832 1.73293 1.75071 1.75473 1.75655 1.76857 1.78108 1.78576 1.79765 1.80741 1.81985 1.82851 1.83283 1.83351 1.84322 1.85622 1.86534 1.88109 1.89270 1.91254 1.92398 1.92923 1.93700 1.94842 1.95318 1.96141 1.96843 1.98725 2.00436 2.01389 2.02774 2.04117 2.05309 2.05418 2.06208 2.07210 2.07958 2.10714 2.12911 2.15356 2.16602 2.18040 2.18938 2.20641 2.20928 2.22979 2.23352 2.23650 2.25278 2.26458 2.30285 2.32000 2.34035 2.35649 2.36128 2.37728 2.40036 2.40616 2.41203 2.41511 2.42096 2.45180 2.46148 2.46641 2.47465 2.48523 2.49244 2.51407 2.51739 2.52858 2.53149 2.53932 2.54516 2.55617 2.55882 2.57701 2.58441 2.59227 2.61005 2.61153 2.63986 2.64255 2.64588 2.66147 2.66612 2.68101 2.68770 2.70195 2.70976 2.71575 2.72059 2.73630 2.73931 2.75086 2.75655 2.76891 2.77922 2.79012 2.79808 2.80530 2.81933 2.83091 2.83995 2.86320 2.87025 2.87773 2.90458 2.91898 2.92848 2.94015 2.94592 2.95754 2.96427 2.97620 2.98918 3.00654 3.01353 3.02287 3.02904 3.04730 3.08271 3.10797 3.14209 3.18467 3.20747 3.21205 3.24751 3.27890 3.29810 3.34728 3.38167 3.39475 3.42179 3.44821 3.49255 3.53672 3.55013 3.58337 3.63350 3.67714 3.69154 3.77592 3.79904 3.80154 3.80383 3.81317 3.82574 3.84056 3.86264 3.87496 3.89652 3.90842 3.94483 3.96354 3.98035 4.03317 4.03669 4.04739 4.11238 4.17602 4.21025 4.25079 4.27396 4.34908 4.37723 4.43400 4.53401 4.59141 4.81446 4.85062 5.10698 5.32102 5.51756 23.61648 23.75702 23.89531 23.90466 23.92054 23.92746 23.96876 23.97829 23.99190 24.00508 24.02844 24.08672 24.09764 24.11306 24.18753 35.56782 35.60081 35.69681 35.72117 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.101206 -0.165059 -0.088360 -0.246064 0.822920 -0.254472 -0.335751 -0.094295 -0.284864 -0.703043 -0.213299 -0.091584 -0.618836 0.449795 0.588309 -0.309237 -0.588047 -0.525196 -0.535468 0.163146 0.157875 0.183852 0.166782 0.179778 0.165948 0.165337 0.181647 0.184446 0.169430 0.162836 0.371629 0.175592 0.176891 0.169022 0.167565 0.176341 0.175641 -0.00000 -0.5303 2.2286 0.7207 2.4015 -85.2275 -111.0176 -108.8952 3.8513 2.2989 1.2221 16.4859 -9.3042 -7.1818 3.8513 2.2989 1.2221 113.4071 9.7544 0.9096 -4.1976 27.2797 -10.5917 -21.1331 0.9759 3.8415 -5.7797 -5918.8300 -1729.8582 -605.9598 -86.0163 85.6005 47.9679 5.7180 11.6228 9.6002 -1193.6903 -1145.8780 -387.3483 -5.1974 -8.5938 -11.8687 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2023-02-06T00:00:00.000 0 Wavefunction ferimzone_Z CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7000058 RMSD=3.401e-09 Dipole=-0.1215043,-0.8416869,-0.4116851 Quadrupole=12.6335806,-7.2693639,-5.3642167,-2.0493296,0.5702171,0.3218657 PG=C01 [X(C15H18N4)] 0 -0.4529009173 1.4810129918 0.3506282137 0 0.1529810632 0.2588184009 0.3390179372 0 1.9094301528 -1.1892243863 0.3777999371 0 2.3004825841 1.1735071775 0.5354021126 0 -2.5671372034 0.3241572048 -0.1491346576 0 -2.5121960973 -0.3113647013 -1.4056369411 0 -1.7212051272 1.5232648637 0.1380140907 0 -3.4294660813 -0.151724015 0.8452430794 0 -3.3321519532 -1.4252589189 -1.6199677766 0 -1.598528906 0.1918189722 -2.4947816828 0 -4.232511943 -1.2665619863 0.6150428657 0 -4.1815632492 -1.9044435289 -0.6237052628 0 -2.4097895959 2.8531552034 0.1839742992 0 3.226373416 -1.4132692857 0.4578307726 0 3.6212996195 0.9375498178 0.6184444451 0 1.5136138276 0.0976208215 0.4222753164 0 4.1323056803 -0.3574810517 0.582709299 0 3.6821773066 -2.8407167917 0.4066869709 0 4.5152216026 2.1340493063 0.7481122547 0 -3.4642844582 0.3549645168 1.8036972783 0 -3.3041123191 -1.9197055012 -2.5853901649 0 -0.5497925456 -0.0126542118 -2.2560567162 0 -1.8254528702 -0.2911326697 -3.4466253132 0 -1.6939601265 1.2734255659 -2.6256874829 0 -4.8921948187 -1.6308222872 1.3943057823 0 -4.804579807 -2.7706732334 -0.8169968204 0 -2.898628529 3.0556598796 -0.77523444 0 -3.1965876579 2.8442077646 0.9458170302 0 -1.7056102474 3.6564248291 0.4057614093 0 5.1963898887 -0.5408960511 0.6482794219 0 -0.3954364937 -0.5860780072 0.2085417313 0 3.2223435432 -3.4121291115 1.2181777699 0 3.3682993296 -3.3015017787 -0.5345742948 0 4.7667008536 -2.9175345829 0.4916482763 0 5.5648374777 1.8453609815 0.8129839503 0 4.383094439 2.7961151436 -0.112834565 0 4.249687931 2.7067229473 1.6415969243 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4529,1.481,.3506;.153,.2588,.339;1.9094,-1.1892,.3778;2.3005,1.1735,.5354;-2.5671,.3242,-.1491;-2.5122,-.3114,-1.4056;-1.7212,1.5233,.138;-3.4295,-.1517,.8452;-3.3322,-1.4253,-1.62;-1.5985,.1918,-2.4948;-4.2325,-1.2666,.615;-4.1816,-1.9044,-.6237;-2.4098,2.8532,.184;3.2264,-1.4133,.4578;3.6213,.9375,.6184;1.5136,.0976,.4223;4.1323,-.3575,.5827;3.6822,-2.8407,.4067;4.5152,2.134,.7481;-3.4643,.355,1.8037;-3.3041,-1.9197,-2.5854;-.5498,-.0127,-2.2561;-1.8255,-.2911,-3.4466;-1.694,1.2734,-2.6257;-4.8922,-1.6308,1.3943;-4.8046,-2.7707,-.817;-2.8986,3.0557,-.7752;-3.1966,2.8442,.9458;-1.7056,3.6564,.4058;5.1964,-.5409,.6483;-.3954,-.5861,.2085;3.2223,-3.4121,1.2182;3.3683,-3.3015,-.5346;4.7667,-2.9175,.4916;5.5648,1.8454,.813;4.3831,2.7961,-.1128;4.2497,2.7067,1.6416; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/gaus #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 ferimzone_Z CONF12 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 545 A 526 A 526 828 545 68 68 1350.7234600121 37 37 37 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 -0.0319042781 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.364180 0.000000 3.565321 2.276718 0.000000 2.776657 2.342431 2.400054 0.000000 2.461315 2.764345 4.754749 4.988357 0.000000 3.246195 3.236062 4.847893 5.397625 1.409150 0.000000 1.286696 2.269758 4.538349 4.056380 1.495298 2.524756 0.000000 3.430804 3.641255 5.458821 5.889359 1.399593 2.435843 2.494778 0.000000 4.540898 4.338190 5.614354 6.567022 2.410198 1.399652 3.792024 2.776441 0.000000 3.327288 3.332071 4.739703 5.034681 2.541215 1.508051 2.952865 3.824411 2.526992 0.000000 4.680229 4.651400 6.147009 6.974260 2.426485 2.820467 3.783828 1.393104 2.414768 4.328481 0.000000 5.129675 4.939111 6.214077 7.268716 2.792535 2.436412 4.287512 2.407381 1.394151 3.816715 1.394269 0.000000 2.395822 3.649988 5.918958 5.013121 2.555690 3.542815 1.498289 3.241345 4.733898 3.862200 4.525506 5.140649 0.000000 4.682459 3.500819 1.338260 2.748582 6.078801 6.133342 5.762295 6.785410 6.879800 5.879958 7.461984 7.502566 7.074158 0.000000 4.119003 3.545136 2.740725 1.344295 6.265954 6.578485 5.395946 7.138015 7.677489 6.123308 8.157235 8.396698 6.342897 2.389166 0.000000 2.405429 1.372675 1.347078 1.337719 4.126785 4.440234 3.546452 4.967405 5.474611 4.266559 5.908986 6.126776 4.800297 2.284206 2.277345 0.000000 4.945507 4.034134 2.382218 2.387831 6.773682 6.935781 6.164296 7.569125 7.855575 6.528028 8.414134 8.542186 7.298369 1.396781 1.392663 2.662781 0.000000 5.981585 4.697544 2.422993 4.247310 7.027040 6.931984 6.950760 7.615674 7.437181 6.745417 8.072402 7.986034 8.341573 1.499326 3.784686 3.651950 2.529834 0.000000 5.026598 4.765815 4.239272 2.423418 7.364820 7.746179 6.295895 8.267542 8.936316 7.187946 9.386411 9.686350 6.985066 3.785348 1.499174 3.641821 2.526204 5.055574 0.000000 3.528148 3.903734 5.770140 5.959121 2.149273 3.413253 2.679133 1.084703 3.861106 4.688772 2.152306 3.392889 3.158547 7.050029 7.207616 5.172429 7.727003 7.952102 8.243295 0.000000 5.321137 5.024900 6.041119 7.121713 3.393139 2.146092 4.666537 3.861440 1.085036 2.715835 3.395776 2.149037 5.590116 7.222528 8.147993 6.027117 8.232722 7.655653 9.417385 4.946096 0.000000 3.005867 2.702221 3.790685 4.162126 2.936365 2.159507 3.076171 4.234374 3.184586 1.094827 4.835072 4.408310 4.198357 4.856577 5.153994 3.382790 5.486305 5.744363 6.267993 5.011089 3.366242 0.000000 4.409482 4.306709 5.420530 5.918197 3.435422 2.153522 4.019023 4.583931 2.625464 1.091212 4.821052 4.015334 4.838311 6.482663 6.906632 5.125318 7.192693 7.189046 7.980068 5.537969 2.362289 1.767007 0.000000 3.231374 3.637320 5.298113 5.094904 2.792286 2.160924 2.775105 4.134053 3.313313 1.093671 4.837160 4.504992 3.301841 6.398132 6.236120 4.578332 6.848287 7.417838 7.118788 4.857681 3.576353 1.760610 1.771743 0.000000 5.520880 5.489825 6.891328 7.767663 3.407352 3.904490 4.645612 2.151459 3.400270 5.412509 1.084028 2.156904 5.266241 8.175296 8.926258 6.705725 9.149956 8.715451 10.153389 2.479895 4.294583 5.899159 5.885090 5.901161 0.000000 6.194941 5.923816 7.000461 8.238171 3.876876 3.413168 5.371885 3.393063 2.150104 4.676546 2.154147 1.084373 6.193901 8.244025 9.317020 7.048580 9.362190 8.574809 10.647280 4.293488 2.470377 5.270747 4.683830 5.413137 2.489336 0.000000 3.119080 4.286747 6.516591 5.682519 2.821878 3.447259 2.137424 3.632499 4.580409 3.584506 4.732200 5.125574 1.095469 7.681629 6.995584 5.445356 7.932690 8.914662 7.624639 3.776852 5.309929 4.138166 4.414641 2.837563 5.535732 6.130298 0.000000 3.120956 4.274582 6.531664 5.759988 2.818826 3.994417 2.138735 3.006652 4.982969 4.628896 4.252173 5.097378 1.095233 7.721313 7.087038 5.477576 8.005956 8.940159 7.746962 2.646498 5.930924 5.041744 5.568116 4.181016 4.806466 6.100823 1.759406 0.000000 2.510924 3.873312 6.045628 4.714920 3.486280 4.435662 2.149954 4.203192 5.707252 4.519747 5.537583 6.173605 1.091009 7.073116 5.984437 4.798829 7.086890 8.440445 6.413547 3.993344 6.526517 4.677962 5.517106 3.855970 6.251922 7.239222 1.782964 1.781676 0.000000 6.007595 5.115775 3.361189 3.367224 7.852168 7.980824 7.237006 8.636877 8.869220 7.522408 9.456843 9.561549 8.342010 2.162931 2.160463 3.744546 1.081765 2.764124 2.762117 8.783213 9.198710 6.460094 8.132460 7.841399 10.174676 10.350765 8.971674 9.054807 8.081703 0.000000 2.072765 1.015695 2.388482 3.235886 2.381752 2.676137 2.492381 3.130397 3.559771 3.059495 3.918093 4.094567 3.985793 3.723426 4.315511 2.039019 4.548924 4.663646 5.639574 3.584398 4.247942 2.535130 3.936011 3.629982 4.766378 5.026403 4.527255 4.489642 4.444579 5.609272 0.000000 6.180850 4.865158 2.715010 4.726951 7.024775 7.027381 7.068489 7.417270 7.413780 7.072151 7.780880 7.777113 8.487891 2.138594 4.408917 3.983913 3.250035 1.093836 5.714245 7.697066 7.699940 6.152702 7.548593 7.803830 8.309621 8.305715 9.125365 8.967642 8.655010 3.530669 4.700453 0.000000 6.185273 4.876199 2.724416 4.723430 6.965872 6.654314 7.045126 7.618045 7.042330 6.380837 7.952039 7.678551 8.472451 2.137857 4.400343 3.988666 3.240260 1.093990 5.701397 8.094533 7.115918 5.397357 6.672138 7.136469 8.645664 8.194968 8.930051 9.113674 8.662652 3.515964 4.700155 1.762294 0.000000 6.827251 5.603474 3.341259 4.777109 8.043901 7.960788 7.870113 8.657476 8.501601 7.687847 9.150233 9.074238 9.213986 2.153269 4.023642 4.436051 2.639057 1.090555 5.064338 8.954320 8.694933 6.652316 8.115693 8.307952 9.785943 9.661446 9.800067 9.839609 9.225786 2.420243 5.671287 1.776938 1.776539 0.000000 6.046462 5.659501 4.770754 3.344316 8.328790 8.649406 7.324326 9.213408 9.786349 8.061596 10.281600 10.541226 8.062629 4.026564 2.153905 4.429409 2.637743 5.066440 1.090524 9.204773 10.216797 7.089424 8.793479 8.052435 11.035004 11.466884 8.695833 8.819179 7.503679 2.420145 6.465455 5.769979 5.755944 4.839985 0.000000 5.033005 4.953373 4.716213 2.718518 7.376830 7.672861 6.240637 8.404985 8.922807 6.945203 9.553210 9.783128 6.799605 4.402565 2.137607 3.975190 3.239112 5.703951 1.094083 8.438819 9.351238 6.067616 7.693590 6.750082 10.387504 10.765609 7.316394 7.653407 6.171013 3.518009 5.863179 6.454551 6.195854 5.758328 1.776961 0.000000 5.028251 4.946914 4.717244 2.715478 7.439922 8.007344 6.270000 8.232515 9.230134 7.591838 9.422766 9.873219 6.818706 4.407132 2.138150 3.972438 3.244128 5.711494 1.093974 8.066128 9.814844 6.754386 8.472572 7.455938 10.121733 10.863992 7.553890 7.479975 6.155875 3.525614 5.871402 6.218928 6.450685 5.763849 1.777122 1.761766 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3305,-1.5061,-.2272;.226,-.2617,-.2803;1.9199,1.2592,-.2476;2.4084,-1.0828,-.0561;-2.5326,-.4077,-.1784;-2.684,.3724,.9853;-1.6141,-1.5876,-.1929;-3.2549,-.0958,-1.3359;-3.5632,1.4606,.9425;-1.9239,.0471,2.2466;-4.1197,.9961,-1.3609;-4.2726,1.7762,-.2155;-2.2438,-2.947,-.172;3.2261,1.539,-.1671;3.7185,-.7913,.0205;1.578,-.0424,-.189;4.1752,.5233,-.0313;3.6216,2.984,-.2279;4.6611,-1.9478,.1672;-3.1316,-.7122,-2.2199;-3.6938,2.0653,1.8338;-.8589,.2753,2.1356;-2.3042,.6259,3.0899;-2.0015,-1.0152,2.4947;-4.6696,1.2327,-2.2647;-4.9458,2.6263,-.2206;-2.8612,-3.0605,.7257;-2.91,-3.0672,-1.033;-1.4883,-3.7338,-.1912;5.2307,.7516,.0326;-.3635,.5637,-.3339;3.2671,3.4324,-1.1605;3.1577,3.5351,.5954;4.7037,3.1053,-.167;5.6987,-1.6157,.2167;4.4261,-2.5105,1.0756;4.5489,-2.6338,-.6776; 0.6762969 0.2021300 0.1740440 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= 526 RedAO= T EigKep= 1.42D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.20D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.700005769155 -801.700005769 1 7.981018776222e+02 -4.565078578992e+03 1.614578872571e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605419884 LenY= 6605122314 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 4.1094 301.71 0.0734 0.000 68 69 0.69671 -801.548986766 2 Singlet-A 4.4374 279.41 0.3903 0.000 68 70 0.68977 68 72 -0.11461 3 Singlet-A 4.6112 268.88 0.0061 0.000 65 69 -0.31733 66 69 0.60199 66 70 -0.12440 4 Singlet-A 4.8047 258.05 0.0011 0.000 68 71 0.69251 5 Singlet-A 4.9183 252.09 0.4756 0.000 67 70 -0.11615 68 70 0.10400 68 72 0.67391 6 Singlet-A 5.1251 241.91 0.0211 0.000 65 70 -0.16387 65 71 -0.20304 66 71 -0.10251 66 72 0.15514 67 69 0.37457 67 70 0.44090 67 71 -0.13576 68 71 -0.10329 68 72 0.10490 7 Singlet-A 5.1602 240.27 0.0128 0.000 65 70 -0.16359 65 72 -0.16532 66 69 0.14860 66 70 0.55371 66 72 0.23973 67 69 -0.10181 8 Singlet-A 5.2722 235.17 0.0006 0.000 65 69 0.20272 65 70 0.17556 65 71 0.14456 67 69 0.53558 67 70 -0.20704 67 71 0.17393 67 72 0.14418 9 Singlet-A 5.3195 233.07 0.0009 0.000 68 73 0.68975 10 Singlet-A 5.4138 229.02 0.0102 0.000 65 69 0.41245 65 70 0.26014 65 72 0.10939 66 69 0.23774 67 69 -0.20337 67 70 0.32493 67 71 0.12026 PT33524.800S Mon Feb 6 19:03:19 2023 -14.36743 -14.35080 -14.31052 -14.30835 -10.27906 -10.22927 -10.22893 -10.22085 -10.19098 -10.18775 -10.17951 -10.17644 -10.17493 -10.17405 -10.16771 -10.16419 -10.16287 -10.16241 -10.16084 -1.03672 -0.98115 -0.89764 -0.87740 -0.85551 -0.79293 -0.77666 -0.75864 -0.74330 -0.72275 -0.70182 -0.68792 -0.63733 -0.63301 -0.61284 -0.59468 -0.57006 -0.53571 -0.53147 -0.51517 -0.48141 -0.47727 -0.47170 -0.46117 -0.43970 -0.42714 -0.42578 -0.41964 -0.41662 -0.41294 -0.40748 -0.40472 -0.40149 -0.39242 -0.38856 -0.38581 -0.37411 -0.36854 -0.36076 -0.35247 -0.34616 -0.32189 -0.30145 -0.29099 -0.28721 -0.26145 -0.25846 -0.25241 -0.21898 -0.04224 -0.03236 -0.01747 -0.01551 0.00248 0.01342 0.01604 0.01937 0.02469 0.02843 0.03561 0.04185 0.04248 0.04646 0.05076 0.05185 0.05735 0.06136 0.06811 0.07031 0.07300 0.07717 0.07859 0.08077 0.08789 0.08870 0.09445 0.09774 0.10309 0.10672 0.11126 0.11224 0.11490 0.12074 0.12390 0.12896 0.13135 0.13613 0.13844 0.14323 0.14558 0.15021 0.15522 0.15712 0.16153 0.16332 0.16635 0.17034 0.17514 0.17940 0.17984 0.18504 0.18667 0.18822 0.19074 0.19506 0.19869 0.20074 0.20299 0.20566 0.20942 0.21568 0.21841 0.21930 0.22305 0.22686 0.22885 0.23099 0.23145 0.23399 0.23820 0.24236 0.24590 0.24783 0.25042 0.25442 0.25864 0.26343 0.26555 0.26865 0.27134 0.27522 0.27646 0.28051 0.28543 0.28672 0.29404 0.29794 0.29988 0.30317 0.30825 0.31178 0.31704 0.31999 0.32514 0.33047 0.33079 0.33709 0.34088 0.35208 0.35362 0.36007 0.36856 0.37069 0.37790 0.38686 0.39094 0.39729 0.40547 0.41212 0.41521 0.42087 0.42957 0.43681 0.44686 0.45295 0.45873 0.46592 0.47748 0.48044 0.48556 0.49011 0.49783 0.50453 0.51971 0.52455 0.54078 0.55056 0.55488 0.55702 0.56566 0.56744 0.57187 0.58038 0.58720 0.58893 0.59919 0.60245 0.60604 0.61063 0.61496 0.62047 0.63009 0.63400 0.63947 0.64158 0.65519 0.65707 0.66234 0.66891 0.67733 0.67963 0.68692 0.69836 0.70596 0.70995 0.71322 0.71617 0.72194 0.72543 0.73516 0.73729 0.74348 0.74619 0.74654 0.75580 0.76476 0.77352 0.78240 0.78369 0.79964 0.81143 0.81937 0.82975 0.83438 0.83897 0.84784 0.84998 0.85337 0.86439 0.87564 0.89462 0.89599 0.90585 0.91889 0.92677 0.93649 0.94315 0.94896 0.95668 0.96350 0.96971 0.97345 0.97923 0.98146 0.99754 0.99959 1.00999 1.01968 1.02196 1.02459 1.03391 1.04465 1.04875 1.05525 1.07553 1.08225 1.10131 1.10658 1.11268 1.12508 1.14748 1.16168 1.17835 1.21649 1.22781 1.23934 1.24321 1.24780 1.27491 1.31608 1.32454 1.34010 1.34304 1.36622 1.36918 1.37503 1.38782 1.40573 1.41495 1.42484 1.44171 1.45625 1.46159 1.46604 1.47352 1.49157 1.49965 1.50515 1.50619 1.51072 1.51698 1.53254 1.54731 1.55116 1.56226 1.56513 1.56668 1.57156 1.57507 1.58698 1.58762 1.59906 1.61364 1.61679 1.62155 1.62470 1.62941 1.64709 1.65743 1.67136 1.67477 1.69070 1.69888 1.70150 1.70832 1.73293 1.75071 1.75473 1.75655 1.76857 1.78108 1.78576 1.79765 1.80741 1.81985 1.82851 1.83283 1.83351 1.84322 1.85622 1.86534 1.88109 1.89270 1.91254 1.92398 1.92923 1.93700 1.94842 1.95318 1.96141 1.96843 1.98725 2.00436 2.01389 2.02774 2.04117 2.05309 2.05418 2.06208 2.07210 2.07958 2.10714 2.12911 2.15356 2.16602 2.18040 2.18938 2.20641 2.20928 2.22979 2.23352 2.23650 2.25278 2.26458 2.30285 2.32000 2.34035 2.35649 2.36128 2.37728 2.40036 2.40616 2.41203 2.41511 2.42096 2.45180 2.46148 2.46641 2.47465 2.48523 2.49244 2.51407 2.51739 2.52858 2.53149 2.53932 2.54516 2.55617 2.55882 2.57701 2.58441 2.59227 2.61005 2.61153 2.63986 2.64255 2.64588 2.66147 2.66612 2.68101 2.68770 2.70195 2.70976 2.71575 2.72059 2.73630 2.73931 2.75086 2.75655 2.76891 2.77922 2.79012 2.79808 2.80530 2.81933 2.83091 2.83995 2.86320 2.87025 2.87773 2.90458 2.91898 2.92848 2.94015 2.94592 2.95754 2.96427 2.97620 2.98918 3.00654 3.01353 3.02287 3.02904 3.04730 3.08271 3.10797 3.14209 3.18467 3.20747 3.21205 3.24751 3.27890 3.29810 3.34728 3.38167 3.39475 3.42179 3.44821 3.49255 3.53672 3.55013 3.58337 3.63350 3.67714 3.69154 3.77592 3.79904 3.80154 3.80383 3.81317 3.82574 3.84056 3.86264 3.87496 3.89652 3.90842 3.94483 3.96354 3.98035 4.03317 4.03669 4.04739 4.11238 4.17602 4.21025 4.25079 4.27396 4.34908 4.37723 4.43400 4.53401 4.59141 4.81446 4.85062 5.10698 5.32102 5.51756 23.61648 23.75702 23.89531 23.90466 23.92054 23.92746 23.96876 23.97829 23.99190 24.00508 24.02844 24.08672 24.09764 24.11306 24.18753 35.56782 35.60081 35.69681 35.72117 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.101206 -0.165059 -0.088360 -0.246064 0.822920 -0.254472 -0.335751 -0.094295 -0.284864 -0.703043 -0.213299 -0.091584 -0.618836 0.449795 0.588309 -0.309237 -0.588047 -0.525196 -0.535468 0.163146 0.157875 0.183852 0.166782 0.179778 0.165948 0.165337 0.181647 0.184446 0.169430 0.162836 0.371629 0.175592 0.176891 0.169022 0.167565 0.176341 0.175641 -0.00000 -0.5303 2.2286 0.7207 2.4015 -85.2275 -111.0176 -108.8952 3.8513 2.2989 1.2221 16.4859 -9.3042 -7.1818 3.8513 2.2989 1.2221 113.4071 9.7544 0.9096 -4.1976 27.2797 -10.5917 -21.1331 0.9759 3.8415 -5.7797 -5918.8300 -1729.8582 -605.9598 -86.0163 85.6005 47.9679 5.7180 11.6228 9.6002 -1193.6903 -1145.8780 -387.3483 -5.1974 -8.5938 -11.8687 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2023-02-06T00:00:00.000 0 Electronic spectrum ferimzone_Z CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7000058 RMSD=3.253e-09 PG=C01 [X(C15H18N4)] 0 -0.4529009173 1.4810129918 0.3506282137 0 0.1529810632 0.2588184009 0.3390179372 0 1.9094301528 -1.1892243863 0.3777999371 0 2.3004825841 1.1735071775 0.5354021126 0 -2.5671372034 0.3241572048 -0.1491346576 0 -2.5121960973 -0.3113647013 -1.4056369411 0 -1.7212051272 1.5232648637 0.1380140907 0 -3.4294660813 -0.151724015 0.8452430794 0 -3.3321519532 -1.4252589189 -1.6199677766 0 -1.598528906 0.1918189722 -2.4947816828 0 -4.232511943 -1.2665619863 0.6150428657 0 -4.1815632492 -1.9044435289 -0.6237052628 0 -2.4097895959 2.8531552034 0.1839742992 0 3.226373416 -1.4132692857 0.4578307726 0 3.6212996195 0.9375498178 0.6184444451 0 1.5136138276 0.0976208215 0.4222753164 0 4.1323056803 -0.3574810517 0.582709299 0 3.6821773066 -2.8407167917 0.4066869709 0 4.5152216026 2.1340493063 0.7481122547 0 -3.4642844582 0.3549645168 1.8036972783 0 -3.3041123191 -1.9197055012 -2.5853901649 0 -0.5497925456 -0.0126542118 -2.2560567162 0 -1.8254528702 -0.2911326697 -3.4466253132 0 -1.6939601265 1.2734255659 -2.6256874829 0 -4.8921948187 -1.6308222872 1.3943057823 0 -4.804579807 -2.7706732334 -0.8169968204 0 -2.898628529 3.0556598796 -0.77523444 0 -3.1965876579 2.8442077646 0.9458170302 0 -1.7056102474 3.6564248291 0.4057614093 0 5.1963898887 -0.5408960511 0.6482794219 0 -0.3954364937 -0.5860780072 0.2085417313 0 3.2223435432 -3.4121291115 1.2181777699 0 3.3682993296 -3.3015017787 -0.5345742948 0 4.7667008536 -2.9175345829 0.4916482763 0 5.5648374777 1.8453609815 0.8129839503 0 4.383094439 2.7961151436 -0.112834565 0 4.249687931 2.7067229473 1.6415969243 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4529,1.481,.3506;.153,.2588,.339;1.9094,-1.1892,.3778;2.3005,1.1735,.5354;-2.5671,.3242,-.1491;-2.5122,-.3114,-1.4056;-1.7212,1.5233,.138;-3.4295,-.1517,.8452;-3.3322,-1.4253,-1.62;-1.5985,.1918,-2.4948;-4.2325,-1.2666,.615;-4.1816,-1.9044,-.6237;-2.4098,2.8532,.184;3.2264,-1.4133,.4578;3.6213,.9375,.6184;1.5136,.0976,.4223;4.1323,-.3575,.5827;3.6822,-2.8407,.4067;4.5152,2.134,.7481;-3.4643,.355,1.8037;-3.3041,-1.9197,-2.5854;-.5498,-.0127,-2.2561;-1.8255,-.2911,-3.4466;-1.694,1.2734,-2.6257;-4.8922,-1.6308,1.3943;-4.8046,-2.7707,-.817;-2.8986,3.0557,-.7752;-3.1966,2.8442,.9458;-1.7056,3.6564,.4058;5.1964,-.5409,.6483;-.3954,-.5861,.2085;3.2223,-3.4121,1.2182;3.3683,-3.3015,-.5346;4.7667,-2.9175,.4916;5.5648,1.8454,.813;4.3831,2.7961,-.1128;4.2497,2.7067,1.6416; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_Z/gaus #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 ferimzone_Z CONF12 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1017 A 903 A 903 1300 1017 68 68 1350.7234600121 37 37 37 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 -0.0319042781 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.364180 0.000000 3.565321 2.276718 0.000000 2.776657 2.342431 2.400054 0.000000 2.461315 2.764345 4.754749 4.988357 0.000000 3.246195 3.236062 4.847893 5.397625 1.409150 0.000000 1.286696 2.269758 4.538349 4.056380 1.495298 2.524756 0.000000 3.430804 3.641255 5.458821 5.889359 1.399593 2.435843 2.494778 0.000000 4.540898 4.338190 5.614354 6.567022 2.410198 1.399652 3.792024 2.776441 0.000000 3.327288 3.332071 4.739703 5.034681 2.541215 1.508051 2.952865 3.824411 2.526992 0.000000 4.680229 4.651400 6.147009 6.974260 2.426485 2.820467 3.783828 1.393104 2.414768 4.328481 0.000000 5.129675 4.939111 6.214077 7.268716 2.792535 2.436412 4.287512 2.407381 1.394151 3.816715 1.394269 0.000000 2.395822 3.649988 5.918958 5.013121 2.555690 3.542815 1.498289 3.241345 4.733898 3.862200 4.525506 5.140649 0.000000 4.682459 3.500819 1.338260 2.748582 6.078801 6.133342 5.762295 6.785410 6.879800 5.879958 7.461984 7.502566 7.074158 0.000000 4.119003 3.545136 2.740725 1.344295 6.265954 6.578485 5.395946 7.138015 7.677489 6.123308 8.157235 8.396698 6.342897 2.389166 0.000000 2.405429 1.372675 1.347078 1.337719 4.126785 4.440234 3.546452 4.967405 5.474611 4.266559 5.908986 6.126776 4.800297 2.284206 2.277345 0.000000 4.945507 4.034134 2.382218 2.387831 6.773682 6.935781 6.164296 7.569125 7.855575 6.528028 8.414134 8.542186 7.298369 1.396781 1.392663 2.662781 0.000000 5.981585 4.697544 2.422993 4.247310 7.027040 6.931984 6.950760 7.615674 7.437181 6.745417 8.072402 7.986034 8.341573 1.499326 3.784686 3.651950 2.529834 0.000000 5.026598 4.765815 4.239272 2.423418 7.364820 7.746179 6.295895 8.267542 8.936316 7.187946 9.386411 9.686350 6.985066 3.785348 1.499174 3.641821 2.526204 5.055574 0.000000 3.528148 3.903734 5.770140 5.959121 2.149273 3.413253 2.679133 1.084703 3.861106 4.688772 2.152306 3.392889 3.158547 7.050029 7.207616 5.172429 7.727003 7.952102 8.243295 0.000000 5.321137 5.024900 6.041119 7.121713 3.393139 2.146092 4.666537 3.861440 1.085036 2.715835 3.395776 2.149037 5.590116 7.222528 8.147993 6.027117 8.232722 7.655653 9.417385 4.946096 0.000000 3.005867 2.702221 3.790685 4.162126 2.936365 2.159507 3.076171 4.234374 3.184586 1.094827 4.835072 4.408310 4.198357 4.856577 5.153994 3.382790 5.486305 5.744363 6.267993 5.011089 3.366242 0.000000 4.409482 4.306709 5.420530 5.918197 3.435422 2.153522 4.019023 4.583931 2.625464 1.091212 4.821052 4.015334 4.838311 6.482663 6.906632 5.125318 7.192693 7.189046 7.980068 5.537969 2.362289 1.767007 0.000000 3.231374 3.637320 5.298113 5.094904 2.792286 2.160924 2.775105 4.134053 3.313313 1.093671 4.837160 4.504992 3.301841 6.398132 6.236120 4.578332 6.848287 7.417838 7.118788 4.857681 3.576353 1.760610 1.771743 0.000000 5.520880 5.489825 6.891328 7.767663 3.407352 3.904490 4.645612 2.151459 3.400270 5.412509 1.084028 2.156904 5.266241 8.175296 8.926258 6.705725 9.149956 8.715451 10.153389 2.479895 4.294583 5.899159 5.885090 5.901161 0.000000 6.194941 5.923816 7.000461 8.238171 3.876876 3.413168 5.371885 3.393063 2.150104 4.676546 2.154147 1.084373 6.193901 8.244025 9.317020 7.048580 9.362190 8.574809 10.647280 4.293488 2.470377 5.270747 4.683830 5.413137 2.489336 0.000000 3.119080 4.286747 6.516591 5.682519 2.821878 3.447259 2.137424 3.632499 4.580409 3.584506 4.732200 5.125574 1.095469 7.681629 6.995584 5.445356 7.932690 8.914662 7.624639 3.776852 5.309929 4.138166 4.414641 2.837563 5.535732 6.130298 0.000000 3.120956 4.274582 6.531664 5.759988 2.818826 3.994417 2.138735 3.006652 4.982969 4.628896 4.252173 5.097378 1.095233 7.721313 7.087038 5.477576 8.005956 8.940159 7.746962 2.646498 5.930924 5.041744 5.568116 4.181016 4.806466 6.100823 1.759406 0.000000 2.510924 3.873312 6.045628 4.714920 3.486280 4.435662 2.149954 4.203192 5.707252 4.519747 5.537583 6.173605 1.091009 7.073116 5.984437 4.798829 7.086890 8.440445 6.413547 3.993344 6.526517 4.677962 5.517106 3.855970 6.251922 7.239222 1.782964 1.781676 0.000000 6.007595 5.115775 3.361189 3.367224 7.852168 7.980824 7.237006 8.636877 8.869220 7.522408 9.456843 9.561549 8.342010 2.162931 2.160463 3.744546 1.081765 2.764124 2.762117 8.783213 9.198710 6.460094 8.132460 7.841399 10.174676 10.350765 8.971674 9.054807 8.081703 0.000000 2.072765 1.015695 2.388482 3.235886 2.381752 2.676137 2.492381 3.130397 3.559771 3.059495 3.918093 4.094567 3.985793 3.723426 4.315511 2.039019 4.548924 4.663646 5.639574 3.584398 4.247942 2.535130 3.936011 3.629982 4.766378 5.026403 4.527255 4.489642 4.444579 5.609272 0.000000 6.180850 4.865158 2.715010 4.726951 7.024775 7.027381 7.068489 7.417270 7.413780 7.072151 7.780880 7.777113 8.487891 2.138594 4.408917 3.983913 3.250035 1.093836 5.714245 7.697066 7.699940 6.152702 7.548593 7.803830 8.309621 8.305715 9.125365 8.967642 8.655010 3.530669 4.700453 0.000000 6.185273 4.876199 2.724416 4.723430 6.965872 6.654314 7.045126 7.618045 7.042330 6.380837 7.952039 7.678551 8.472451 2.137857 4.400343 3.988666 3.240260 1.093990 5.701397 8.094533 7.115918 5.397357 6.672138 7.136469 8.645664 8.194968 8.930051 9.113674 8.662652 3.515964 4.700155 1.762294 0.000000 6.827251 5.603474 3.341259 4.777109 8.043901 7.960788 7.870113 8.657476 8.501601 7.687847 9.150233 9.074238 9.213986 2.153269 4.023642 4.436051 2.639057 1.090555 5.064338 8.954320 8.694933 6.652316 8.115693 8.307952 9.785943 9.661446 9.800067 9.839609 9.225786 2.420243 5.671287 1.776938 1.776539 0.000000 6.046462 5.659501 4.770754 3.344316 8.328790 8.649406 7.324326 9.213408 9.786349 8.061596 10.281600 10.541226 8.062629 4.026564 2.153905 4.429409 2.637743 5.066440 1.090524 9.204773 10.216797 7.089424 8.793479 8.052435 11.035004 11.466884 8.695833 8.819179 7.503679 2.420145 6.465455 5.769979 5.755944 4.839985 0.000000 5.033005 4.953373 4.716213 2.718518 7.376830 7.672861 6.240637 8.404985 8.922807 6.945203 9.553210 9.783128 6.799605 4.402565 2.137607 3.975190 3.239112 5.703951 1.094083 8.438819 9.351238 6.067616 7.693590 6.750082 10.387504 10.765609 7.316394 7.653407 6.171013 3.518009 5.863179 6.454551 6.195854 5.758328 1.776961 0.000000 5.028251 4.946914 4.717244 2.715478 7.439922 8.007344 6.270000 8.232515 9.230134 7.591838 9.422766 9.873219 6.818706 4.407132 2.138150 3.972438 3.244128 5.711494 1.093974 8.066128 9.814844 6.754386 8.472572 7.455938 10.121733 10.863992 7.553890 7.479975 6.155875 3.525614 5.871402 6.218928 6.450685 5.763849 1.777122 1.761766 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3305,-1.5061,-.2272;.226,-.2617,-.2803;1.9199,1.2592,-.2476;2.4084,-1.0828,-.0561;-2.5326,-.4077,-.1784;-2.684,.3724,.9853;-1.6141,-1.5876,-.1929;-3.2549,-.0958,-1.3359;-3.5632,1.4606,.9425;-1.9239,.0471,2.2466;-4.1197,.9961,-1.3609;-4.2726,1.7762,-.2155;-2.2438,-2.947,-.172;3.2261,1.539,-.1671;3.7185,-.7913,.0205;1.578,-.0424,-.189;4.1752,.5233,-.0313;3.6216,2.984,-.2279;4.6611,-1.9478,.1672;-3.1316,-.7122,-2.2199;-3.6938,2.0653,1.8338;-.8589,.2753,2.1356;-2.3042,.6259,3.0899;-2.0015,-1.0152,2.4947;-4.6696,1.2327,-2.2647;-4.9458,2.6263,-.2206;-2.8612,-3.0605,.7257;-2.91,-3.0672,-1.033;-1.4883,-3.7338,-.1912;5.2307,.7516,.0326;-.3635,.5637,-.3339;3.2671,3.4324,-1.1605;3.1577,3.5351,.5954;4.7037,3.1053,-.167;5.6987,-1.6157,.2167;4.4261,-2.5105,1.0756;4.5489,-2.6338,-.6776; 0.6762969 0.2021300 0.1740440 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= 903 RedAO= T EigKep= 1.25D-06 NBF= 903 NBsUse= 901 1.00D-06 EigRej= 8.50D-07 NBFU= 901 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= 1006 1006 1006 1006 1006 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.705221766579 -801.754371283982 -0.049149517403 -801.754427290305 -0.000056006324 -801.754561902173 -0.000134611867 -801.754565978106 -0.000004075933 -801.754568217995 -0.000002239889 -801.754568302663 -0.000000084668 -801.754568317525 -0.000000014863 -801.754568318879 -0.000000001354 -801.754568318981 -0.000000000102 -801.754568319070 -0.000000000089 -801.754568319 11 7.978678016772e+02 -4.565127789930e+03 1.614807596904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603934520 LenY= 6602899214 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. PT30015.200S Mon Feb 6 19:34:43 2023 -14.36588 -14.34938 -14.30869 -14.30648 -10.27611 -10.22720 -10.22686 -10.21908 -10.18977 -10.18638 -10.17807 -10.17506 -10.17357 -10.17273 -10.16556 -10.16284 -10.16141 -10.16095 -10.15950 -1.03351 -0.97759 -0.89451 -0.87521 -0.85325 -0.79083 -0.77528 -0.75694 -0.74180 -0.72147 -0.70032 -0.68685 -0.63489 -0.63123 -0.61094 -0.59340 -0.56820 -0.53341 -0.52990 -0.51297 -0.48021 -0.47610 -0.47000 -0.46023 -0.43872 -0.42639 -0.42514 -0.41920 -0.41574 -0.41191 -0.40638 -0.40428 -0.40026 -0.39176 -0.38763 -0.38515 -0.37312 -0.36810 -0.36038 -0.35158 -0.34508 -0.32083 -0.30060 -0.29017 -0.28641 -0.26099 -0.25768 -0.25212 -0.21823 -0.04182 -0.03207 -0.01782 -0.01517 0.00141 0.01201 0.01624 0.01873 0.02391 0.02745 0.03413 0.04041 0.04090 0.04513 0.04923 0.05053 0.05554 0.06037 0.06643 0.06901 0.07179 0.07556 0.07693 0.07962 0.08646 0.08680 0.09331 0.09641 0.10183 0.10619 0.10920 0.11183 0.11318 0.11992 0.12207 0.12667 0.12967 0.13475 0.13694 0.14133 0.14327 0.14772 0.15279 0.15448 0.15806 0.16180 0.16378 0.16842 0.17039 0.17520 0.17736 0.18257 0.18301 0.18593 0.18815 0.19035 0.19425 0.19736 0.19901 0.20009 0.20305 0.20916 0.21167 0.21416 0.21730 0.22082 0.22180 0.22375 0.22518 0.22791 0.23147 0.23455 0.23976 0.24087 0.24336 0.24860 0.25100 0.25457 0.25563 0.25987 0.26238 0.26559 0.26725 0.27197 0.27371 0.28115 0.28680 0.28824 0.28994 0.29394 0.29661 0.29954 0.30380 0.30811 0.31049 0.31501 0.31878 0.32651 0.32805 0.33480 0.33645 0.33830 0.34043 0.34631 0.34721 0.34776 0.35247 0.35846 0.35970 0.36337 0.37044 0.37373 0.37643 0.38159 0.38254 0.38748 0.39546 0.39828 0.40386 0.40512 0.41387 0.41890 0.43101 0.43276 0.43732 0.44176 0.44293 0.44671 0.45571 0.45831 0.46382 0.46885 0.47819 0.47921 0.48079 0.48663 0.49220 0.50444 0.50685 0.50794 0.51131 0.51788 0.52121 0.53050 0.53590 0.53990 0.54066 0.54545 0.55466 0.55785 0.56459 0.56595 0.57192 0.57443 0.57718 0.58019 0.58547 0.58748 0.58835 0.59566 0.59972 0.60269 0.60554 0.60810 0.60893 0.61432 0.62063 0.62402 0.62423 0.63188 0.63625 0.64149 0.64493 0.64710 0.64912 0.65484 0.65788 0.66190 0.66346 0.67105 0.67469 0.67937 0.68269 0.68486 0.68913 0.69628 0.70000 0.70308 0.70715 0.71081 0.71676 0.72278 0.73002 0.73307 0.73712 0.73777 0.74404 0.74555 0.74818 0.75486 0.75751 0.76070 0.76566 0.76909 0.77177 0.77536 0.78205 0.78842 0.79390 0.79516 0.80578 0.80755 0.81152 0.81770 0.81928 0.82861 0.83523 0.84386 0.85000 0.85414 0.86480 0.86725 0.87720 0.88603 0.88908 0.89313 0.89730 0.90760 0.90935 0.91886 0.92776 0.93215 0.93673 0.94682 0.94826 0.95832 0.96031 0.96316 0.96826 0.98020 0.98492 0.98785 0.99739 0.99857 1.00471 1.00929 1.02111 1.02800 1.03673 1.03813 1.04079 1.04469 1.04848 1.05524 1.06067 1.07128 1.07992 1.08470 1.08777 1.09535 1.10171 1.11081 1.11492 1.11884 1.13074 1.13361 1.13622 1.14326 1.14849 1.15591 1.15959 1.16676 1.17341 1.17874 1.17956 1.18319 1.18599 1.19316 1.19681 1.20210 1.20913 1.21296 1.21684 1.22701 1.23257 1.24025 1.24566 1.25081 1.25275 1.25724 1.26223 1.26472 1.27056 1.27719 1.27794 1.28994 1.29499 1.30323 1.30535 1.31270 1.31347 1.32256 1.33123 1.33419 1.33509 1.34041 1.34961 1.36277 1.36744 1.36837 1.37777 1.38464 1.38904 1.39914 1.40577 1.41081 1.41840 1.41859 1.42503 1.42823 1.43675 1.44046 1.44426 1.44686 1.45516 1.45709 1.46412 1.48449 1.48773 1.49175 1.49827 1.50332 1.51175 1.52421 1.52943 1.53981 1.54146 1.54849 1.55119 1.55495 1.56219 1.56311 1.57397 1.58096 1.58971 1.59143 1.59879 1.60724 1.62055 1.62400 1.63932 1.65009 1.65839 1.66558 1.67791 1.69379 1.70233 1.70938 1.71761 1.72070 1.73279 1.73833 1.75052 1.75312 1.76271 1.77271 1.78693 1.80895 1.82200 1.82741 1.83088 1.84536 1.85868 1.86083 1.87260 1.88842 1.89508 1.89834 1.90528 1.90947 1.91997 1.93526 1.94085 1.95641 1.96040 1.96754 1.97218 1.98991 1.99565 2.00938 2.01940 2.02734 2.04725 2.05103 2.06286 2.06710 2.07082 2.07479 2.07813 2.08131 2.09652 2.10171 2.10750 2.11269 2.12858 2.13592 2.15660 2.16288 2.17481 2.18390 2.18807 2.20761 2.22129 2.24263 2.25299 2.26795 2.28354 2.29003 2.29724 2.31747 2.35015 2.35914 2.36949 2.38744 2.39929 2.40382 2.41771 2.43404 2.44471 2.45855 2.47788 2.48313 2.50485 2.51937 2.52419 2.54050 2.54480 2.56786 2.58145 2.59422 2.61873 2.62273 2.63183 2.64531 2.66373 2.67114 2.69617 2.70427 2.71364 2.71443 2.72466 2.76857 2.77188 2.78100 2.78997 2.79474 2.80152 2.80284 2.81318 2.81941 2.82880 2.83227 2.83700 2.84249 2.84866 2.85570 2.86593 2.86683 2.87394 2.87790 2.88988 2.89524 2.90031 2.91237 2.91308 2.92249 2.92681 2.92909 2.93654 2.94185 2.94508 2.96226 2.97775 2.98383 2.99041 2.99854 3.00105 3.00709 3.01716 3.02821 3.03746 3.05505 3.06337 3.06918 3.07914 3.09291 3.09968 3.10384 3.13423 3.14748 3.16202 3.17627 3.18334 3.18615 3.19175 3.20025 3.20535 3.20791 3.22506 3.23386 3.24452 3.24871 3.25471 3.25686 3.26645 3.27219 3.27844 3.29175 3.30025 3.30320 3.31218 3.31819 3.32439 3.33109 3.33409 3.34150 3.34997 3.35472 3.36938 3.38039 3.39091 3.39896 3.40097 3.41633 3.42463 3.43427 3.45570 3.45933 3.46329 3.47367 3.47594 3.48144 3.48847 3.49682 3.51361 3.51942 3.54082 3.54376 3.55253 3.55816 3.57915 3.58458 3.59293 3.59849 3.62174 3.63057 3.64368 3.66382 3.66535 3.67608 3.68404 3.69746 3.70318 3.71158 3.72233 3.72698 3.76006 3.77032 3.78085 3.78990 3.80345 3.81283 3.82371 3.84373 3.84955 3.86831 3.88664 3.89513 3.89679 3.89919 3.92247 3.95366 3.96218 3.97633 3.98634 3.99264 4.01545 4.03106 4.04377 4.05096 4.07178 4.08539 4.09717 4.11373 4.12041 4.12514 4.14209 4.15811 4.16473 4.17193 4.18563 4.20431 4.21416 4.23757 4.24996 4.25372 4.25808 4.26588 4.28049 4.28435 4.28849 4.29628 4.30139 4.30588 4.30987 4.31295 4.32462 4.32789 4.33320 4.34328 4.34849 4.35270 4.35716 4.36677 4.37245 4.37938 4.38382 4.38623 4.39217 4.39790 4.40714 4.42226 4.43414 4.43783 4.45103 4.45329 4.46231 4.46662 4.47825 4.48158 4.48884 4.51198 4.51577 4.52109 4.53185 4.53930 4.54594 4.54752 4.56345 4.59826 4.60429 4.61234 4.61682 4.63228 4.63718 4.64329 4.65611 4.66873 4.69135 4.71611 4.72028 4.74412 4.75286 4.77912 4.78193 4.79382 4.80698 4.82101 4.83330 4.84283 4.88289 4.90387 4.92038 4.92219 4.99280 5.00059 5.01360 5.02760 5.05109 5.07705 5.13242 5.21723 5.23434 5.26470 5.29819 5.33271 5.35347 5.38280 5.40851 5.44419 5.47035 5.59239 5.65365 5.71514 5.76024 5.76780 5.77600 5.78069 5.78682 5.80424 5.81619 5.83379 5.84163 5.85193 5.88316 5.92286 5.94508 5.95642 5.97958 6.03452 6.05558 6.13732 6.20005 6.25308 6.28446 6.55211 6.60273 6.75512 7.02078 7.10026 7.12511 7.12688 7.15386 7.16426 7.19721 7.20780 7.22021 7.22381 7.24588 7.29515 7.31056 7.31726 7.32614 7.33333 7.35172 7.35691 7.36391 7.37211 7.38562 7.39943 7.42416 7.42679 7.43640 7.44527 7.44671 7.45139 7.47037 7.49171 7.51408 7.53202 7.54383 7.55572 7.58685 7.61486 7.63937 7.66041 7.67123 7.69035 7.69457 7.78029 7.79771 7.83956 7.85340 7.87524 7.90161 7.92153 7.94319 7.95380 7.96966 7.98893 7.99450 8.05768 8.06335 8.07318 8.08939 8.10158 8.10384 8.13611 8.21620 8.23147 8.28964 8.31061 8.32039 8.33243 8.35918 8.37562 8.45769 8.47553 8.49385 8.51557 8.60432 8.62701 8.82806 9.38980 10.17112 10.38578 10.41258 10.43223 10.43786 10.51522 10.54322 10.58357 10.68396 10.72556 10.76975 10.87122 10.92690 11.03679 11.10181 11.24557 11.34338 11.53001 11.69956 11.86933 24.03213 24.37458 24.42149 24.43825 24.44738 24.61533 24.95346 24.97170 25.09844 25.18738 25.19577 25.35294 25.39830 25.57403 25.77335 36.13482 36.29494 36.32613 36.37113 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.869678 -0.292573 -1.029229 -1.136385 0.508594 0.815057 0.629622 -0.431495 -0.578229 -0.721647 -0.357601 -0.309537 -0.591496 0.631892 0.673926 1.255542 -0.700708 -0.306402 -0.258021 0.152799 0.143320 0.200176 0.150817 0.185679 0.157130 0.155395 0.183012 0.177808 0.151995 0.139150 0.306402 0.167322 0.168522 0.146215 0.146760 0.168485 0.167380 -0.00000 -0.5888 2.1512 0.7140 2.3418 -85.5003 -110.7812 -108.7945 3.9377 2.1841 1.1921 16.1917 -9.0892 -7.1025 3.9377 2.1841 1.1921 111.3228 9.2919 0.7281 -3.9276 26.1740 -10.0322 -20.3627 0.8475 3.7238 -5.6770 -5922.4256 -1730.3201 -607.2171 -81.3624 82.0266 48.4701 5.7104 11.0073 9.3825 -1196.2031 -1145.1836 -387.2041 -4.9665 -8.3785 -11.0546 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2023-02-06T00:00:00.000 0 Single Point ferimzone_Z CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7545683 RMSD=4.313e-09 Dipole=-0.1461631,-0.8125792,-0.4089053 Quadrupole=12.4035859,-7.1109857,-5.2926002,-2.1342313,0.6049362,0.302462 PG=C01 [X(C15H18N4)] 0 -0.4529009173 1.4810129918 0.3506282137 0 0.1529810632 0.2588184009 0.3390179372 0 1.9094301528 -1.1892243863 0.3777999371 0 2.3004825841 1.1735071775 0.5354021126 0 -2.5671372034 0.3241572048 -0.1491346576 0 -2.5121960973 -0.3113647013 -1.4056369411 0 -1.7212051272 1.5232648637 0.1380140907 0 -3.4294660813 -0.151724015 0.8452430794 0 -3.3321519532 -1.4252589189 -1.6199677766 0 -1.598528906 0.1918189722 -2.4947816828 0 -4.232511943 -1.2665619863 0.6150428657 0 -4.1815632492 -1.9044435289 -0.6237052628 0 -2.4097895959 2.8531552034 0.1839742992 0 3.226373416 -1.4132692857 0.4578307726 0 3.6212996195 0.9375498178 0.6184444451 0 1.5136138276 0.0976208215 0.4222753164 0 4.1323056803 -0.3574810517 0.582709299 0 3.6821773066 -2.8407167917 0.4066869709 0 4.5152216026 2.1340493063 0.7481122547 0 -3.4642844582 0.3549645168 1.8036972783 0 -3.3041123191 -1.9197055012 -2.5853901649 0 -0.5497925456 -0.0126542118 -2.2560567162 0 -1.8254528702 -0.2911326697 -3.4466253132 0 -1.6939601265 1.2734255659 -2.6256874829 0 -4.8921948187 -1.6308222872 1.3943057823 0 -4.804579807 -2.7706732334 -0.8169968204 0 -2.898628529 3.0556598796 -0.77523444 0 -3.1965876579 2.8442077646 0.9458170302 0 -1.7056102474 3.6564248291 0.4057614093 0 5.1963898887 -0.5408960511 0.6482794219 0 -0.3954364937 -0.5860780072 0.2085417313 0 3.2223435432 -3.4121291115 1.2181777699 0 3.3682993296 -3.3015017787 -0.5345742948 0 4.7667008536 -2.9175345829 0.4916482763 0 5.5648374777 1.8453609815 0.8129839503 0 4.383094439 2.7961151436 -0.112834565 0 4.249687931 2.7067229473 1.6415969243