Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization pyrimethanil CONF2 octanol EM64L-G16RevC.01 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 53 53 408 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C12H13N3)] C1[X(C12H13N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 186.14849999999996 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6934,-.8935,.0058;1.4265,-1.6918,.0145;1.0495,.6486,-.0076;.6398,-.6082,.0033;-1.8164,-.0752,.0001;2.7321,-1.4853,.0152;2.3669,.8592,-.0059;3.2616,-.194,.0064;-3.0586,-.7229,.0331;-1.7954,1.3221,-.0381;3.6315,-2.6777,.0274;2.8146,2.2824,-.0304;-4.2381,-.0008,.0279;-2.9893,2.0315,-.0428;-4.2163,1.3878,-.0105;-.8851,-1.8848,.022;4.3301,-.0274,.01;-3.0963,-1.8061,.0638;-.8583,1.8529,-.0631;3.0608,-3.6038,.0326;4.2849,-2.6773,-.8467;4.279,-2.664,.9058;2.2926,2.8639,.7304;3.8866,2.3754,.1333;2.5789,2.735,-.9959;-5.1816,-.5314,.0543;-2.9473,3.1133,-.0729;-5.1379,1.9546,-.0147; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4708855/Gau-2946.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4708855/" chk=/home/apulgar/almacen/pesticidas/D/pyrimethanil/gaussian/octanol/CONF2/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 pyrimethanil CONF2 octanol 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 14 14 14 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 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 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 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 -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 1 1 1 2 2 3 3 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 4 5 16 4 6 4 7 9 10 8 11 8 12 17 13 18 14 19 20 21 22 23 24 25 15 26 15 27 28 1.3634 1.3896 1.0097 1.3391 1.3219 1.322 1.3341 1.4013 1.3979 1.3957 1.4936 1.382 1.4922 1.0813 1.3829 1.0843 1.3888 1.0774 1.0878 1.0913 1.0913 1.0905 1.0884 1.0921 1.3893 1.0828 1.3859 1.083 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 4 4 1 1 2 1 1 9 2 2 8 3 3 8 6 6 7 5 5 13 5 5 14 6 6 6 20 20 21 7 7 7 23 23 24 9 9 15 10 10 15 13 13 14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 5 16 16 6 7 2 3 3 9 10 10 8 11 11 8 12 12 7 17 17 13 18 18 14 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 15 27 27 14 28 28 131.8384 113.0258 115.1339 116.9903 117.1347 113.8982 120.1339 125.9679 116.3684 125.215 118.4165 121.2825 118.0331 120.6843 121.2697 116.5389 122.1891 117.3547 121.1559 121.4893 120.9756 119.5499 119.4745 119.8555 120.4083 119.7362 111.3388 110.714 110.716 108.5552 108.5535 106.8178 110.7001 111.997 110.1846 108.7207 107.0044 108.0673 120.5652 119.1606 120.2742 121.5804 118.4888 119.9308 118.6067 120.6851 120.7082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 16 16 4 4 16 16 6 6 4 4 7 7 4 4 1 1 10 10 1 1 9 9 2 2 11 11 2 2 2 8 8 8 3 3 12 12 3 3 3 8 8 8 5 5 18 18 5 5 19 19 9 9 26 26 10 10 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 4 4 4 4 5 5 5 5 4 4 6 6 4 4 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 3 2 3 9 10 9 10 1 3 8 11 1 2 8 12 13 18 13 18 14 19 14 19 7 17 7 17 20 21 22 20 21 22 6 17 6 17 23 24 25 23 24 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 179.8439 -0.0677 0.3758 -179.5358 -178.7332 1.3886 0.7261 -179.1521 -179.8771 0.0284 0.0777 -179.9884 179.8205 -0.0795 0.024 179.4805 -179.8768 0.165 0.01 -179.9482 179.8619 -0.1922 -0.014 179.9319 -0.1255 179.8187 179.9424 -0.1134 0.1023 120.9648 -120.7593 -179.9634 -59.1009 59.175 0.0723 -179.8718 -179.3532 0.7028 49.3242 170.837 -68.8398 -131.2247 -9.7119 110.6113 0.0122 -179.9821 179.9704 -0.0239 -0.004 -179.9917 -179.9502 0.062 -0.0298 179.9931 179.9643 -0.0127 0.0259 -179.9971 -179.9865 -0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 423 A 408 A 644 423 911.3677674753 28 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= 408 RedAO= T EigKep= 1.52D-06 NBF= 408 NBsUse= 407 1.00D-06 EigRej= 8.20D-07 NBFU= 407 Berny optimization. local minimum Step number 38 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00054 0.00061 0.00545 0.00993 0.01760 0.02034 0.02108 0.02173 0.02189 0.02199 0.02237 0.02248 0.02258 0.02269 0.02280 0.02287 0.02327 0.02561 0.02911 0.04519 0.07109 0.07446 0.07561 0.08053 0.14247 0.14527 0.15608 0.15910 0.16000 0.16001 0.16004 0.16008 0.16024 0.16047 0.16081 0.16159 0.16410 0.17958 0.20794 0.22016 0.22186 0.23515 0.23817 0.24416 0.25228 0.25583 0.28007 0.32842 0.33778 0.34571 0.34622 0.34727 0.34784 0.34878 0.35068 0.35299 0.35481 0.35643 0.35687 0.35777 0.35838 0.36238 0.39995 0.42477 0.42863 0.45634 0.45954 0.46687 0.47529 0.47705 0.49229 0.50189 0.52126 0.55542 0.56552 0.61104 0.67435 -7.11299275e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.59770 2.64976 1.91158 2.55003 2.52339 2.52591 2.53987 2.66112 2.65286 2.64416 2.83583 2.62963 2.83455 2.04476 2.62468 2.05221 2.63688 2.03752 2.06706 2.06185 2.06851 2.06809 2.06169 2.06809 2.63984 2.04998 2.63249 2.05053 2.04853 2.31354 1.96003 2.00960 2.04104 2.03834 1.98269 2.10077 2.19972 2.03200 2.17906 2.07213 2.11486 2.04085 2.12747 2.11844 2.03201 2.13274 2.05397 2.11305 2.11616 2.10786 2.08353 2.09180 2.09046 2.08823 2.10450 1.92278 1.94964 1.91851 1.90200 1.87206 1.89699 1.91972 1.95101 1.91972 1.90035 1.87082 1.90031 2.10324 2.08140 2.09854 2.11890 2.07121 2.09307 2.07378 2.10368 2.10572 -3.14140 -0.00081 -0.00507 3.13553 3.12530 -0.01842 -0.01092 3.12855 3.14057 0.00004 -0.00056 3.13611 -3.14017 0.00029 -0.00010 3.14105 3.14001 -0.00182 0.00041 -3.14142 -3.14000 0.00196 -0.00058 3.14138 0.00073 -3.14056 -3.13569 0.00620 0.96144 3.07799 -1.09790 -2.18511 -0.06856 2.03873 -0.00039 3.14091 -3.14151 -0.00022 1.02758 3.14085 -1.02912 -2.11446 -0.00119 2.11202 0.00011 3.14134 -3.14124 -0.00001 0.00023 -3.14142 3.14145 -0.00020 -0.00046 3.14125 3.14150 0.00002 0.00029 -3.14142 -3.14124 0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00004 0.00005 0.00018 0.00019 0.00029 0.00034 0.00015 0.00020 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00004 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00022 0.00027 0.00002 0.00007 -0.00012 -0.00013 0.00008 0.00008 0.00003 -0.00002 0.00000 -0.00004 -0.00003 0.00003 -0.00001 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00006 0.00006 -0.00002 0.00000 -0.00001 -0.00006 -0.00004 -0.00005 -0.00001 -0.00001 0.00003 0.00003 -0.00005 -0.00005 -0.00005 -0.00009 -0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00026 0.00032 0.00019 0.00026 0.00017 0.00022 0.00024 0.00028 0.00002 -0.00005 0.00001 -0.00003 -0.00003 0.00004 -0.00000 -0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00005 0.00001 0.00000 0.00003 0.00001 0.00006 0.00005 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00007 -0.00007 -0.00007 -0.00010 -0.00010 -0.00010 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 2.59770 2.64976 1.91158 2.55003 2.52339 2.52592 2.53987 2.66112 2.65285 2.64415 2.83583 2.62963 2.83455 2.04476 2.62468 2.05221 2.63688 2.03752 2.06706 2.06185 2.06851 2.06808 2.06169 2.06809 2.63984 2.04998 2.63249 2.05053 2.04853 2.31354 1.96003 2.00961 2.04103 2.03833 1.98269 2.10077 2.19972 2.03200 2.17906 2.07213 2.11486 2.04084 2.12747 2.11844 2.03201 2.13273 2.05397 2.11305 2.11616 2.10786 2.08353 2.09180 2.09046 2.08823 2.10450 1.92278 1.94964 1.91851 1.90201 1.87206 1.89699 1.91971 1.95101 1.91972 1.90035 1.87082 1.90031 2.10324 2.08140 2.09854 2.11890 2.07121 2.09307 2.07378 2.10368 2.10572 -3.14115 -0.00049 -0.00488 3.13578 3.12547 -0.01821 -0.01068 3.12883 3.14059 -0.00001 -0.00056 3.13608 -3.14020 0.00034 -0.00010 3.14102 3.14005 -0.00178 0.00040 -3.14143 -3.14004 0.00192 -0.00057 3.14138 0.00076 -3.14055 -3.13563 0.00625 0.96145 3.07801 -1.09789 -2.18514 -0.06858 2.03871 -0.00042 3.14089 -3.14151 -0.00020 1.02751 3.14078 -1.02919 -2.11456 -0.00129 2.11192 0.00011 3.14134 -3.14124 -0.00001 0.00024 -3.14142 3.14146 -0.00019 -0.00045 3.14125 3.14150 0.00002 0.00028 -3.14143 -3.14125 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001649 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.339693e-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 1 1 1 2 2 3 3 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 4 5 16 4 6 4 7 9 10 8 11 8 12 17 13 18 14 19 20 21 22 23 24 25 15 26 15 27 28 1.3746 1.4022 1.0116 1.3494 1.3353 1.3367 1.344 1.4082 1.4038 1.3992 1.5007 1.3915 1.5 1.082 1.3889 1.086 1.3954 1.0782 1.0938 1.0911 1.0946 1.0944 1.091 1.0944 1.3969 1.0848 1.3931 1.0851 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 4 4 1 1 2 1 1 9 2 2 8 3 3 8 6 6 7 5 5 13 5 5 14 6 6 6 20 20 21 7 7 7 23 23 24 9 9 15 10 10 15 13 13 14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 5 16 16 6 7 2 3 3 9 10 10 8 11 11 8 12 12 7 17 17 13 18 18 14 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 15 27 27 14 28 28 132.5562 112.3013 115.1418 116.9427 116.7881 113.5998 120.3655 126.0347 116.4248 124.8509 118.7242 121.1727 116.9318 121.8948 121.3778 116.4254 122.1968 117.6839 121.0689 121.2471 120.7715 119.3774 119.8511 119.7743 119.6468 120.5789 110.167 111.7063 109.9226 108.9766 107.2611 108.6894 109.9917 111.7845 109.9916 108.8819 107.19 108.8797 120.5068 119.2557 120.2375 121.4041 118.6717 119.9242 118.819 120.532 120.649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 16 16 4 4 16 16 6 6 4 4 7 7 4 4 1 1 10 10 1 1 9 9 2 2 11 11 2 2 2 8 8 8 3 3 12 12 3 3 3 8 8 8 5 5 18 18 5 5 19 19 9 9 26 26 10 10 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 4 4 4 4 5 5 5 5 4 4 6 6 4 4 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 3 2 3 9 10 9 10 1 3 8 11 1 2 8 12 13 18 13 18 14 19 14 19 7 17 7 17 20 21 22 20 21 22 6 17 6 17 23 24 25 23 24 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 -179.9891 -0.0462 -0.2905 179.6524 179.0664 -1.0555 -0.6256 179.2525 179.9413 0.0022 -0.0323 179.686 -179.9185 0.0168 -0.0056 179.9689 179.9096 -0.1041 0.0236 -179.9901 -179.9087 0.1125 -0.0331 179.988 0.0421 -179.9409 -179.662 0.355 55.0865 176.3558 -62.9052 -125.1974 -3.9281 116.8108 -0.0223 179.9607 -179.9953 -0.0124 58.8762 179.9574 -58.9643 -121.1495 -0.0683 121.01 0.0063 179.9855 -179.98 -0.0008 0.0134 -179.99 179.992 -0.0114 -0.0263 179.9803 179.9947 0.0013 0.0165 -179.9901 -179.98 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0203770227 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6934,-.8936,.0058;1.4265,-1.6918,.0145;1.0495,.6486,-.0076;.6398,-.6082,.0033;-1.8164,-.0752,0;2.7322,-1.4853,.0153;2.3669,.8592,-.0058;3.2616,-.194,.0064;-3.0586,-.7229,.0331;-1.7955,1.3221,-.0381;3.6314,-2.6777,.0274;2.8146,2.2824,-.0304;-4.2381,-.0008,.0279;-2.9893,2.0315,-.0428;-4.2163,1.3878,-.0105;-.8851,-1.8848,.022;4.3301,-.0274,.01;-3.0963,-1.8061,.0638;-.8583,1.8529,-.0631;3.0608,-3.6038,.0325;4.2849,-2.6773,-.8467;4.279,-2.664,.9058;2.2926,2.8639,.7304;3.8866,2.3755,.1333;2.5788,2.735,-.9959;-5.1816,-.5314,.0543;-2.9473,3.1133,-.0729;-5.1379,1.9546,-.0147; 0.000000 2.265185 0.000000 2.327210 2.370674 0.000000 1.363358 1.339079 1.321956 0.000000 1.389589 3.623534 2.955886 2.513384 0.000000 3.476254 1.321894 2.717580 2.268753 4.762128 0.000000 3.526622 2.718864 1.334084 2.266286 4.286334 2.372834 0.000000 4.016382 2.368834 2.367188 2.654346 5.079414 1.395691 1.381967 0.000000 2.371584 4.588634 4.331199 3.700341 1.401330 5.840787 5.651574 6.342408 0.000000 2.474984 4.412174 2.923750 3.107791 1.397943 5.327605 4.188104 5.279627 2.404671 0.000000 4.678420 2.415363 4.210930 3.637744 6.037618 1.493573 3.756303 2.511226 6.969837 6.741950 0.000000 4.732216 4.209936 2.405312 3.617568 5.196663 3.768907 1.492238 2.516696 6.597769 4.709019 5.027302 0.000000 3.655516 5.911637 5.327479 4.915670 2.423034 7.126604 6.660825 7.502270 1.382944 2.778689 8.312386 7.413335 0.000000 3.718866 5.776343 4.269194 4.487899 2.411615 6.716161 5.483128 6.635497 2.756300 1.388776 8.125065 5.809362 2.386418 0.000000 4.197124 6.428500 5.317424 5.250340 2.810682 7.519049 6.604342 7.643395 2.407681 2.421882 8.838367 7.087595 1.389342 1.385942 0.000000 1.009720 2.319629 3.187691 1.988766 2.035284 3.639236 4.255008 4.478204 2.464640 3.334100 4.585614 5.572785 3.846045 4.446281 4.669862 0.000000 5.097549 3.346816 3.349514 3.735691 6.146645 2.163081 2.154136 1.081348 7.421389 6.272574 2.740952 2.762863 8.568243 7.603641 8.662742 5.536053 0.000000 2.571044 4.524505 4.818536 3.923913 2.153671 5.837478 6.079034 6.559389 1.084335 3.389410 6.784069 7.187744 2.136354 3.840599 3.385392 2.213009 7.636602 0.000000 2.752298 4.217999 2.256808 2.882028 2.153984 4.903173 3.375263 4.600899 3.389032 1.077376 6.379080 3.698039 3.855925 2.138627 3.390480 3.738770 5.519028 4.291089 0.000000 4.630340 2.515372 4.704252 3.851704 6.019917 2.143956 4.516789 3.415883 6.763687 6.917573 1.087821 5.891758 8.139770 8.268443 8.824638 4.304106 3.795099 6.414258 6.718982 0.000000 5.356463 3.143780 4.715223 4.276700 6.686840 2.138893 4.110046 2.818124 7.649929 7.322542 1.091342 5.237101 8.976107 8.702524 9.460158 5.302032 2.785338 7.488006 6.898515 1.769166 0.000000 5.354286 3.142631 4.715588 4.275983 6.683985 2.138915 4.110912 2.818635 7.640032 7.326541 1.091339 5.242860 8.966824 8.704936 9.456526 5.296780 2.785088 7.472598 6.908868 1.769144 1.752497 0.000000 4.853806 4.692249 2.645306 3.913591 5.104474 4.429444 2.136931 3.288398 6.479742 4.436243 5.744219 1.090529 7.165956 5.402770 6.715192 5.757560 3.609624 7.161970 3.402915 6.550463 6.095989 5.876515 0.000000 5.628376 4.754891 3.324315 4.411459 6.208665 4.031384 2.151304 2.647377 7.605645 5.781413 5.060722 1.088413 8.465757 6.886788 8.164125 6.397725 2.446498 8.139483 4.777599 6.036890 5.162300 5.113348 1.770822 0.000000 4.987713 4.684630 2.769245 3.991939 5.311053 4.342461 2.131653 3.170133 6.693044 4.695550 5.608290 1.092058 7.416483 5.692789 6.997129 5.863219 3.421872 7.345206 3.669057 6.439810 5.676819 5.971238 1.754537 1.764792 0.000000 4.503100 6.709330 6.342159 5.822152 3.396434 7.971135 7.675722 8.450114 2.131697 3.861347 9.070680 8.477269 1.082756 3.374037 2.149280 4.504743 9.525117 2.444060 4.938633 8.796450 9.748419 9.735270 8.237072 9.523051 8.485118 0.000000 4.598000 6.498248 4.696137 5.169460 3.383929 7.308304 5.772876 7.035290 3.839275 2.129923 8.765059 5.821643 3.372615 1.083048 2.142832 5.407659 7.926583 4.923596 2.439817 9.012702 9.297052 9.303439 5.307001 6.876708 5.615453 4.276978 0.000000 5.278908 7.509274 6.323787 6.320685 3.892693 8.589080 7.584339 8.670044 3.390389 3.401894 9.917788 7.959299 2.152986 2.150162 1.082017 5.729664 9.673256 4.279900 4.281145 9.905457 10.532668 10.528868 7.522987 9.035560 7.817960 2.487380 2.478895 0.000000 C12H13N3 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5035,-1.0398,.0093;-1.7409,-1.3461,.0086;-.8522,.8516,-.0048;-.7327,-.4649,.0047;1.7806,-.492,.0048;-2.9678,-.8542,.0019;-2.0897,1.3502,-.0127;-3.1964,.5226,-.0104;2.8474,-1.4004,-.0155;2.0713,.8753,.0212;-4.11,-1.8165,.0064;-2.2092,2.8376,-.0112;4.158,-.9591,-.0192;3.3932,1.3011,.0174;4.446,.3999,-.0024;.4697,-2.049,.009;-4.201,.9228,-.0188;2.6429,-2.4652,-.0293;1.2759,1.6018,.0359;-3.7598,-2.8464,.0169;-4.7457,-1.6569,.879;-4.7394,-1.6726,-.8734;-1.572,3.2763,-.7798;-3.2339,3.1644,-.1786;-1.8773,3.2414,.9476;4.9597,-1.6868,-.0353;3.5931,2.3655,.0305;5.4707,.7473,-.005; 1.3903040 0.3264704 0.2652551 -14.34749 -14.30838 -14.30288 -10.27595 -10.22709 -10.22526 -10.22203 -10.17234 -10.17093 -10.17064 -10.16614 -10.16465 -10.16427 -10.16188 -10.16140 -1.01822 -0.94431 -0.90199 -0.85498 -0.80282 -0.75145 -0.74838 -0.73921 -0.70360 -0.65895 -0.62768 -0.60215 -0.58974 -0.54271 -0.53498 -0.50913 -0.48834 -0.47132 -0.46413 -0.44345 -0.43570 -0.42081 -0.42061 -0.41801 -0.41322 -0.40163 -0.38976 -0.38158 -0.37426 -0.36493 -0.34536 -0.33300 -0.31163 -0.30466 -0.27082 -0.25863 -0.25528 -0.21102 -0.03604 -0.02673 -0.01228 0.00405 0.01567 0.01660 0.02053 0.03091 0.03581 0.04005 0.04455 0.05108 0.05328 0.05940 0.06306 0.06925 0.07575 0.07770 0.08044 0.08262 0.09131 0.09646 0.10758 0.11002 0.11255 0.11580 0.12245 0.12875 0.12892 0.13648 0.13821 0.14034 0.14379 0.15384 0.15498 0.16407 0.16994 0.17429 0.17925 0.17977 0.18123 0.18364 0.19250 0.19765 0.19935 0.20182 0.20805 0.20824 0.21674 0.21755 0.21905 0.21999 0.22621 0.22830 0.23000 0.23673 0.24115 0.24222 0.24716 0.25150 0.25451 0.26167 0.26421 0.26897 0.27052 0.27702 0.28098 0.28260 0.29069 0.29627 0.29970 0.30587 0.31263 0.31487 0.32495 0.33852 0.33920 0.34905 0.35137 0.35545 0.36189 0.36928 0.38608 0.38845 0.39484 0.40985 0.42113 0.42642 0.43262 0.44223 0.45054 0.47153 0.48389 0.49324 0.49784 0.53158 0.53549 0.53870 0.54465 0.54918 0.55792 0.56477 0.57082 0.57393 0.57812 0.59000 0.59523 0.59788 0.60433 0.61177 0.62085 0.63157 0.63877 0.64272 0.64482 0.65329 0.65512 0.67457 0.68581 0.68950 0.70070 0.70189 0.71094 0.71610 0.71911 0.73182 0.74856 0.75434 0.76317 0.76872 0.78610 0.80304 0.81492 0.81820 0.82691 0.83058 0.84068 0.85161 0.86661 0.87094 0.88173 0.88527 0.89669 0.90760 0.91255 0.92160 0.92912 0.93071 0.95672 0.96490 0.97760 0.98111 0.98946 0.99938 1.01091 1.01658 1.02290 1.04123 1.05000 1.06306 1.07121 1.07598 1.08990 1.10349 1.12226 1.13131 1.13804 1.14216 1.16454 1.20565 1.21703 1.22315 1.23983 1.25459 1.31509 1.34660 1.37402 1.37721 1.38766 1.39637 1.43388 1.46497 1.47221 1.49196 1.50635 1.51403 1.52031 1.53206 1.54504 1.55729 1.56816 1.56877 1.57271 1.57599 1.57980 1.59361 1.60465 1.61167 1.62772 1.63009 1.65585 1.67165 1.67335 1.67440 1.69456 1.70784 1.73140 1.73396 1.74810 1.76418 1.77879 1.78759 1.79170 1.80164 1.82289 1.84166 1.84874 1.88467 1.89126 1.90152 1.91630 1.93962 1.94546 1.96405 1.96764 1.97686 1.98676 1.99058 2.00475 2.01237 2.03861 2.04643 2.07118 2.07519 2.08874 2.10279 2.14897 2.15793 2.16136 2.18485 2.19184 2.22216 2.25909 2.26186 2.28819 2.31948 2.34941 2.37451 2.38624 2.40068 2.40709 2.41880 2.42763 2.45033 2.47203 2.47737 2.48301 2.51720 2.52480 2.53158 2.53880 2.54865 2.57668 2.59244 2.60569 2.63035 2.63744 2.65760 2.67415 2.68114 2.68390 2.70480 2.71038 2.73197 2.73490 2.75070 2.76341 2.76922 2.78165 2.78337 2.80169 2.80704 2.81324 2.82295 2.83871 2.85630 2.87872 2.88575 2.90976 2.91034 2.92480 2.95697 2.96088 2.96861 2.98899 3.00629 3.01533 3.03047 3.06577 3.08826 3.14269 3.20567 3.22957 3.28449 3.31317 3.36303 3.39159 3.44081 3.47931 3.53454 3.53677 3.55863 3.58077 3.67208 3.69326 3.73585 3.79931 3.80904 3.84150 3.88295 3.90845 3.92774 3.94415 3.95405 3.96101 4.00297 4.03411 4.06964 4.16506 4.20235 4.25716 4.38136 4.45828 4.55230 4.80533 4.86939 4.96513 5.34869 5.36906 23.64685 23.78064 23.93144 23.94189 23.97966 23.98046 23.98560 24.03674 24.09163 24.12943 24.14087 24.22633 35.62192 35.73617 35.75074 1-A. -2.8138 0.1183 0.0162 2.8163 -71.3468 -79.9215 -93.8932 -5.1580 -0.0880 0.2054 10.3737 1.7990 -12.1727 -5.1580 -0.0880 0.2054 -49.1385 5.5649 0.4014 3.8632 -2.6794 -0.7246 -16.4328 0.2765 0.1284 0.2238 -3871.6812 -1063.7202 -120.9054 6.3643 -0.1428 -42.7916 1.2000 -0.8871 1.1558 -826.7276 -811.2518 -216.1615 0.7369 -0.5815 2.7121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6902,-.8773,.0518;1.4415,-1.6846,.0564;1.072,.6784,-.0412;.6536,-.5896,.0204;-1.8342,-.0667,.0329;2.761,-1.4818,.0278;2.4009,.8771,-.0701;3.2939,-.1896,-.0372;-3.0747,-.7327,.0585;-1.8225,1.3365,-.0067;3.637,-2.6993,.0751;2.8613,2.3029,-.14;-4.2654,-.0179,.0446;-3.0279,2.0394,-.0204;-4.2539,1.3784,.0046;-.869,-1.8721,.0923;4.3634,-.0273,-.0612;-3.0961,-1.8181,.0893;-.8811,1.8617,-.0265;3.3682,-3.3888,-.7304;4.6929,-2.4405,-.017;3.4871,-3.2301,1.0206;2.4837,2.8607,.7226;3.9497,2.3765,-.159;2.4582,2.7828,-1.0371;-5.2071,-.5561,.0648;-2.998,3.1236,-.0512;-5.1831,1.9367,-.0066; 0.000000 2.279436 0.000000 2.352440 2.393686 0.000000 1.374642 1.349419 1.336655 0.000000 1.402194 3.653524 3.001080 2.542243 0.000000 3.503814 1.335319 2.742958 2.288426 4.808148 0.000000 3.556364 2.738387 1.344042 2.283079 4.340239 2.388186 0.000000 4.043994 2.382262 2.385473 2.671014 5.130064 1.399228 1.391541 0.000000 2.388858 4.615369 4.381308 3.731255 1.408202 5.883618 5.708791 6.392413 0.000000 2.487287 4.448043 2.968607 3.137256 1.403831 5.380791 4.248874 5.339317 2.419489 0.000000 4.695199 2.418730 4.242822 3.654319 6.071768 1.500656 3.786738 2.535483 6.993860 6.789787 0.000000 4.771165 4.237343 2.418841 3.642338 5.262430 3.789765 1.499981 2.531928 6.670156 4.784407 5.066584 0.000000 3.677081 5.945326 5.383328 4.952259 2.431760 7.177323 6.727166 7.561747 1.388921 2.793724 8.345014 7.497434 0.000000 3.738580 5.818017 4.319931 4.524068 2.421427 6.775857 5.552094 6.703300 2.773630 1.395376 8.178330 5.896359 2.401701 0.000000 4.217866 6.467005 5.371892 5.287490 2.818531 7.575624 6.674122 7.709097 2.418767 2.431751 8.882513 7.176527 1.396941 1.393052 0.000000 1.011565 2.318328 3.207810 1.992050 2.048088 3.651465 4.275121 4.491889 2.482813 3.348789 4.581304 5.603586 3.869914 4.469150 4.693744 0.000000 5.125861 3.361309 3.366305 3.753055 6.198470 2.165948 2.160859 1.082041 7.472440 6.334766 2.772369 2.773508 8.629527 7.674932 8.731486 5.550230 0.000000 2.583539 4.539620 4.860229 3.946405 2.159351 5.867023 6.124231 6.595418 1.085981 3.403316 6.790495 7.247480 2.147091 3.859607 3.400770 2.227741 7.672917 0.000000 2.746763 4.240009 2.283647 2.892543 2.151908 4.944374 3.426838 4.651773 3.398554 1.078208 6.420783 3.770075 3.871929 2.154150 3.407403 3.735728 5.574464 4.296547 0.000000 4.836322 2.689888 4.721195 3.970873 6.219633 2.140160 4.423732 3.274254 7.013379 7.056657 1.093842 5.744709 8.380680 8.418991 9.020144 4.575015 3.569077 6.702656 6.791179 0.000000 5.605938 3.338976 4.779058 4.443310 6.945573 2.157214 4.032675 2.650295 7.953482 7.531113 1.091084 5.086273 9.280370 8.926411 9.727829 5.591951 2.436033 7.814551 7.041251 1.778524 0.000000 4.891271 2.739166 4.715566 4.000139 6.268922 2.137658 4.386158 3.225001 7.086586 7.078285 1.094606 5.687971 8.448265 8.443745 9.066109 4.656353 3.492329 6.797028 6.790036 1.762161 1.775959 0.000000 4.949363 4.710631 2.709032 3.968254 5.262089 4.406472 2.137770 3.246304 6.652005 4.625855 5.715174 1.094384 7.368642 5.621760 6.935982 5.834137 3.533883 7.309285 3.588995 6.476901 5.790587 6.180123 0.000000 5.670997 4.778099 3.343472 4.437810 6.281680 4.041578 2.157515 2.651428 7.684819 5.867157 5.090823 1.090999 8.559393 6.987116 8.265720 6.429110 2.441092 8.203589 4.859956 5.822700 4.876097 5.747998 1.777847 0.000000 4.949172 4.710302 2.709634 3.968380 5.262071 4.405912 2.137771 3.245527 6.646228 4.634506 5.716603 1.094387 7.363552 5.628879 6.936176 5.832133 3.532483 7.299787 3.608457 6.245848 5.772098 6.437969 1.761615 1.777825 0.000000 4.528343 6.743693 6.400170 5.861027 3.408387 8.021785 7.743038 8.509535 2.139760 3.878461 9.100096 8.562480 1.084803 3.390086 2.157432 4.533439 9.585975 2.459621 4.956668 9.065998 10.078132 9.146254 8.441312 9.617560 8.433264 0.000000 4.619943 6.545209 4.748075 5.208462 3.397008 7.374431 5.847741 7.111005 3.858679 2.139489 8.828693 5.917228 3.388920 1.085093 2.150848 5.432368 8.007448 4.944659 2.464619 9.132458 9.492712 9.141980 5.542282 6.988602 5.555100 4.293467 0.000000 5.301671 7.549987 6.380439 6.360048 3.902565 8.648419 7.657921 8.739639 3.402276 3.413681 9.964564 8.053834 2.159909 2.157633 1.084038 5.755698 9.746567 4.296874 4.302648 10.099943 10.802562 10.145109 7.756562 9.144600 7.756757 2.493947 2.486984 0.000000 C12H13N3 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.51,-1.0272,-.0034;-1.7465,-1.3502,-.0033;-.8706,.8775,.0035;-.7388,-.4526,-.0013;1.8032,-.4852,-.0022;-2.99,-.8637,-.0002;-2.1243,1.362,.0069;-3.2284,.515,.0054;2.8685,-1.406,.0153;2.0979,.8872,-.0197;-4.1104,-1.8621,-.0098;-2.2628,2.8556,.013;4.1865,-.9678,.0159;3.4275,1.3105,-.0186;4.4798,.3979,-.0008;.4675,-2.0379,-.0013;-4.2368,.9074,.0089;2.6527,-2.4702,.0287;1.2936,1.6052,-.0334;-4.0017,-2.5589,.8264;-5.0848,-1.3758,.058;-4.0762,-2.4523,-.931;-1.7691,3.2806,-.8664;-3.3089,3.1652,.0147;-1.7683,3.2736,.8952;4.9881,-1.6986,.0299;3.6348,2.3756,-.032;5.5083,.7403,.0001; 1.3678277 0.3214397 0.2611230 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= 421 421 421 421 421 MxSgAt= 28 MxSgA2= 28. 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= 408 RedAO= T EigKep= 1.61D-06 NBF= 408 NBsUse= 407 1.00D-06 EigRej= 8.96D-07 NBFU= 407 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= 421 421 421 421 421 MxSgAt= 28 MxSgA2= 28. 1 -1.10702764e+00 4.65257015e-02 6.37962620e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 7 7 7 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 -0.002737755 -0.004955570 0.000028778 -0.003291744 -0.011826690 0.000069282 -0.005699577 0.010469700 -0.000148367 -0.003007134 -0.000019235 -0.000100344 -0.002626217 0.001529227 0.000021749 0.007811990 -0.002131014 0.000028415 0.006353056 0.003671278 0.000212712 0.005046532 0.000588642 0.000045427 -0.001954060 -0.004745637 0.000165129 0.004024791 0.004571168 -0.000175574 0.002318246 -0.003807650 0.000050262 0.002167118 0.004047136 0.000162525 -0.004256491 -0.003308887 0.000084881 0.000007569 0.005073652 -0.000165205 -0.004201564 0.002965981 0.000015011 0.000471760 -0.001635615 0.000026084 0.000809276 -0.000100653 0.000013184 0.000431271 -0.001322065 0.000010207 0.000697976 -0.001251622 -0.000025611 -0.001614539 -0.001183998 0.000007776 0.001171789 0.000597146 -0.001940663 0.001158450 0.000616498 0.001947914 -0.001424347 0.000538083 0.001535291 0.002101663 -0.000353497 0.000219751 -0.001023497 0.000420490 -0.002085461 -0.001373356 -0.000711446 0.000034296 -0.000050418 0.001572143 -0.000040447 -0.001310787 0.000692435 0.000002997 0.011826690 0.002925031 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -629.594606501658 -629.594613083304 -0.000006581646 -629.594613153962 -0.000000070659 -629.594613154554 -0.000000000591 -629.594613155816 -0.000000001262 -629.594613155956 -0.000000000140 -629.594613155967 -0.000000000010 -629.594613155944 0.000000000023 -629.594613156 8 6.267629152251e+02 -3.273805436035e+03 1.112249865086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324254792 LenY= 11324075422 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) PT34500.600S 2023-01-12T00:16:42.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N N 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 -0.260838 -0.090608 -0.210566 -0.305847 -0.421260 0.516600 0.854484 -0.834011 -0.323730 0.695200 -0.457072 -0.538367 -0.419041 -0.562281 -0.003771 0.359923 0.155737 0.145392 0.191994 0.165388 0.183149 0.183410 0.169661 0.163203 0.183106 0.155925 0.152552 0.151668 -0.00000 -14.34913 -14.31012 -14.30744 -10.28050 -10.22990 -10.22956 -10.22522 -10.17513 -10.17376 -10.17371 -10.16993 -10.16756 -10.16737 -10.16450 -10.16414 -1.01130 -0.93910 -0.89772 -0.85230 -0.80026 -0.75008 -0.74708 -0.73724 -0.70345 -0.65612 -0.62512 -0.60149 -0.58834 -0.54116 -0.53207 -0.50712 -0.48746 -0.47119 -0.46042 -0.44300 -0.43535 -0.42108 -0.42066 -0.41593 -0.41182 -0.40070 -0.39141 -0.37960 -0.37547 -0.36540 -0.34604 -0.33183 -0.31298 -0.30175 -0.27165 -0.25874 -0.25730 -0.21179 -0.04191 -0.02740 -0.01464 0.00360 0.01534 0.01626 0.02025 0.03031 0.03548 0.04090 0.04433 0.05068 0.05240 0.05928 0.06309 0.06923 0.07523 0.07673 0.07946 0.08248 0.09075 0.09624 0.10512 0.10934 0.11146 0.11608 0.12144 0.12864 0.13078 0.13252 0.13759 0.13909 0.14138 0.15323 0.15361 0.16247 0.16840 0.17409 0.17678 0.17722 0.17889 0.18350 0.19259 0.19330 0.19687 0.20189 0.20463 0.20789 0.21604 0.21687 0.21729 0.22253 0.22675 0.22868 0.23429 0.23579 0.24093 0.24212 0.24402 0.24828 0.25380 0.25569 0.26236 0.26568 0.26711 0.27460 0.27746 0.28170 0.28723 0.28988 0.29292 0.30205 0.31260 0.31641 0.32512 0.32951 0.33530 0.34274 0.34618 0.34899 0.35621 0.36323 0.37760 0.38801 0.39172 0.40545 0.41327 0.41555 0.43857 0.44411 0.45009 0.47617 0.48130 0.48609 0.49753 0.52921 0.53310 0.53764 0.54230 0.54816 0.55287 0.56672 0.57105 0.57363 0.57748 0.58235 0.59116 0.59606 0.60668 0.60790 0.61010 0.62210 0.62736 0.63715 0.64263 0.64727 0.64964 0.66536 0.67120 0.69300 0.69605 0.69806 0.71040 0.71140 0.71256 0.73124 0.74041 0.74401 0.75371 0.76150 0.77295 0.80132 0.81181 0.81369 0.82582 0.82953 0.84012 0.84860 0.86289 0.86935 0.87464 0.88343 0.89255 0.90527 0.90700 0.92004 0.93103 0.93345 0.93492 0.95964 0.97072 0.97870 0.98533 0.99783 1.00245 1.01291 1.02093 1.02699 1.03795 1.06018 1.07492 1.08243 1.08756 1.10571 1.11901 1.12079 1.13474 1.16004 1.16785 1.20472 1.20681 1.23849 1.24700 1.25731 1.32423 1.34292 1.37209 1.37267 1.38421 1.40212 1.41423 1.45916 1.46333 1.48457 1.49926 1.51101 1.51316 1.52381 1.53602 1.55525 1.56024 1.56243 1.56431 1.56805 1.57050 1.57504 1.59475 1.61561 1.62136 1.63082 1.64836 1.66047 1.66788 1.66995 1.69668 1.70021 1.72959 1.73552 1.74671 1.76111 1.78459 1.78600 1.79081 1.81585 1.82661 1.83402 1.83633 1.85386 1.87141 1.89654 1.92083 1.92797 1.93332 1.94772 1.95898 1.96650 1.97007 1.98361 2.00874 2.01000 2.02618 2.04553 2.06216 2.06666 2.07090 2.08448 2.15923 2.16479 2.17098 2.17783 2.21222 2.21562 2.23321 2.26193 2.29815 2.30712 2.33161 2.35348 2.35691 2.40001 2.40146 2.40712 2.42032 2.43780 2.44148 2.46018 2.47785 2.48827 2.51043 2.52544 2.52766 2.54592 2.56620 2.58067 2.60164 2.62322 2.63109 2.64102 2.64654 2.66742 2.67692 2.68722 2.70492 2.72818 2.73107 2.74748 2.75441 2.76793 2.77002 2.78241 2.78763 2.79344 2.79820 2.81112 2.83222 2.84473 2.85679 2.88044 2.90448 2.90988 2.91107 2.94482 2.95496 2.95819 2.98167 3.00616 3.01469 3.02768 3.06757 3.08049 3.11755 3.19816 3.21927 3.27738 3.29502 3.35023 3.37671 3.42705 3.45620 3.50988 3.52283 3.54355 3.56620 3.64908 3.69699 3.72049 3.79675 3.79825 3.82656 3.83902 3.90340 3.91272 3.93646 3.94033 3.95468 3.99145 4.02228 4.06008 4.16040 4.19567 4.25277 4.37696 4.44156 4.54886 4.77855 4.85538 4.94350 5.32964 5.34230 23.64290 23.76117 23.89303 23.92093 23.95832 23.96354 23.96899 24.02218 24.06664 24.10529 24.11090 24.19838 35.60700 35.70871 35.72593 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 N N N 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 -0.251127 -0.105094 -0.202122 -0.240517 -0.409712 0.571151 0.747763 -0.879761 -0.334966 0.723570 -0.435725 -0.520801 -0.414525 -0.596698 -0.007808 0.357728 0.156688 0.147632 0.192392 0.172008 0.164882 0.177103 0.177765 0.164660 0.178285 0.158170 0.155168 0.153893 -0.00000 -1.06636291e+00 3.31536112e-02 -2.48765289e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7104 0.0843 -0.0063 2.7117 -71.3328 -79.4665 -94.1943 -5.0324 0.0880 -0.0918 10.3317 2.1980 -12.5297 -5.0324 0.0880 -0.0918 -44.3681 5.6193 -0.1706 1.8854 -2.2900 0.1864 -15.5229 -0.7102 0.1154 -0.6492 -3931.7625 -1082.0559 -121.7182 -0.2893 1.7355 -39.7532 -1.2897 0.9070 0.6593 -829.4789 -834.4804 -214.2080 -0.3600 0.0495 5.8259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -629.5946132 4.56E-9 3.223E-6 8.9843709,0.3163136,-9.3006845,2.0926685,-0.2462578,-0.3651169 C01 [X(C12H13N3)] 1.0479121 -0.2002636 -0.0031641 -0.000000586 0.000002303 0.000006951 -0.000002017 -0.000000843 -0.000000443 0.000003296 0.000001676 0.000001677 -0.000001661 -0.000003424 -0.000006810 0.000000513 0.000000266 -0.000002162 -0.000003352 -0.000002806 -0.000003239 -0.000003066 -0.000002370 0.000004746 0.000001192 -0.000005518 0.000000544 0.000000068 0.000003893 0.000000501 0.000001164 0.000002378 0.000000260 -0.000000229 -0.000001340 -0.000009039 0.000002615 -0.000003145 -0.000001622 -0.000000661 0.000006871 0.000000689 0.000003488 0.000004206 0.000000678 0.000000892 0.000004212 0.000000967 -0.000002140 0.000001072 -0.000000655 -0.000000351 -0.000004687 -0.000002111 -0.000002312 0.000003980 0.000000476 0.000002346 0.000001881 0.000000436 -0.000005489 -0.000004353 0.000002110 -0.000004038 -0.000005532 0.000002148 -0.000004779 -0.000005193 0.000002052 0.000003512 -0.000003239 -0.000000123 0.000002689 -0.000004695 -0.000000506 0.000003251 -0.000002124 -0.000000352 -0.000000550 0.000006091 0.000000974 0.000003886 0.000003920 0.000000844 0.000002318 0.000006521 0.000001009 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6902,-.8773,.0518;1.4415,-1.6846,.0564;1.072,.6784,-.0412;.6536,-.5896,.0204;-1.8342,-.0667,.0329;2.761,-1.4818,.0278;2.4009,.8771,-.0701;3.2939,-.1896,-.0372;-3.0747,-.7327,.0585;-1.8225,1.3365,-.0067;3.637,-2.6993,.0751;2.8613,2.3029,-.14;-4.2654,-.0179,.0446;-3.0279,2.0394,-.0204;-4.2539,1.3784,.0046;-.869,-1.8721,.0923;4.3634,-.0273,-.0612;-3.0961,-1.8181,.0893;-.8811,1.8617,-.0265;3.3682,-3.3888,-.7304;4.6929,-2.4405,-.017;3.4871,-3.2301,1.0206;2.4837,2.8607,.7226;3.9497,2.3765,-.159;2.4582,2.7828,-1.0371;-5.2071,-.5561,.0648;-2.998,3.1236,-.0512;-5.1831,1.9367,-.0066; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization pyrimethanil CONF2 octanol EM64L-G16RevC.01 78 C1[X(C12H13N3)] 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6902,-.8773,.0518;1.4415,-1.6846,.0564;1.072,.6784,-.0412;.6536,-.5896,.0204;-1.8342,-.0667,.0329;2.761,-1.4818,.0278;2.4009,.8771,-.0701;3.2939,-.1896,-.0372;-3.0747,-.7327,.0585;-1.8225,1.3365,-.0067;3.637,-2.6993,.0751;2.8613,2.3029,-.14;-4.2654,-.0179,.0446;-3.0279,2.0394,-.0204;-4.2539,1.3784,.0046;-.869,-1.8721,.0923;4.3634,-.0273,-.0612;-3.0961,-1.8181,.0893;-.8811,1.8617,-.0265;3.3682,-3.3888,-.7304;4.6929,-2.4405,-.017;3.4871,-3.2301,1.0206;2.4837,2.8607,.7226;3.9497,2.3765,-.159;2.4582,2.7828,-1.0371;-5.2071,-.5561,.0648;-2.998,3.1236,-.0512;-5.1831,1.9367,-.0066; Optimization pyrimethanil CONF2 octanol 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 14 14 14 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 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 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 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 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 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/D/pyrimethanil/gaussian/octanol/CONF2/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 1 1 1 2 2 3 3 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 4 5 16 4 6 4 7 9 10 8 11 8 12 17 13 18 14 19 20 21 22 23 24 25 15 26 15 27 28 1.3746 1.4022 1.0116 1.3494 1.3353 1.3367 1.344 1.4082 1.4038 1.3992 1.5007 1.3915 1.5 1.082 1.3889 1.086 1.3954 1.0782 1.0938 1.0911 1.0946 1.0944 1.091 1.0944 1.3969 1.0848 1.3931 1.0851 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 5 4 4 1 1 2 1 1 9 2 2 8 3 3 8 6 6 7 5 5 13 5 5 14 6 6 6 20 20 21 7 7 7 23 23 24 9 9 15 10 10 15 13 13 14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 5 16 16 6 7 2 3 3 9 10 10 8 11 11 8 12 12 7 17 17 13 18 18 14 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 15 27 27 14 28 28 132.5562 112.3013 115.1418 116.9427 116.7881 113.5998 120.3655 126.0347 116.4248 124.8509 118.7242 121.1727 116.9318 121.8948 121.3778 116.4254 122.1968 117.6839 121.0689 121.2471 120.7715 119.3774 119.8511 119.7743 119.6468 120.5789 110.167 111.7063 109.9226 108.9766 107.2611 108.6894 109.9917 111.7845 109.9916 108.8819 107.19 108.8797 120.5068 119.2557 120.2375 121.4041 118.6717 119.9242 118.819 120.532 120.649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 16 16 4 4 16 16 6 6 4 4 7 7 4 4 1 1 10 10 1 1 9 9 2 2 11 11 2 2 2 8 8 8 3 3 12 12 3 3 3 8 8 8 5 5 18 18 5 5 19 19 9 9 26 26 10 10 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 4 4 4 4 5 5 5 5 4 4 6 6 4 4 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 3 2 3 9 10 9 10 1 3 8 11 1 2 8 12 13 18 13 18 14 19 14 19 7 17 7 17 20 21 22 20 21 22 6 17 6 17 23 24 25 23 24 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 -179.9891 -0.0462 -0.2905 179.6524 179.0664 -1.0555 -0.6256 179.2525 179.9413 0.0022 -0.0323 179.686 -179.9185 0.0168 -0.0056 179.9689 179.9096 -0.1041 0.0236 -179.9901 -179.9087 0.1125 -0.0331 179.988 0.0421 -179.9409 -179.662 0.355 55.0865 176.3558 -62.9052 -125.1974 -3.9281 116.8108 -0.0223 179.9607 -179.9953 -0.0124 58.8762 179.9574 -58.9643 -121.1495 -0.0683 121.01 0.0063 179.9855 -179.98 -0.0008 0.0134 -179.99 179.992 -0.0114 -0.0263 179.9803 179.9947 0.0013 0.0165 -179.9901 -179.98 0.0134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00046 0.00053 0.00362 0.00938 0.01259 0.01570 0.01748 0.01815 0.01849 0.02062 0.02234 0.02260 0.02453 0.02509 0.02635 0.02667 0.02751 0.02822 0.02973 0.05110 0.05404 0.05412 0.05658 0.05662 0.10765 0.11207 0.11396 0.11982 0.12139 0.12246 0.12257 0.12666 0.13668 0.14084 0.14198 0.14570 0.14749 0.17073 0.17714 0.18968 0.19312 0.20075 0.20656 0.21950 0.22085 0.22464 0.24771 0.28609 0.31110 0.31690 0.32416 0.33137 0.33176 0.33595 0.33840 0.33858 0.34369 0.34424 0.35219 0.35460 0.35553 0.35740 0.36098 0.36233 0.36624 0.39887 0.41973 0.44180 0.45462 0.45928 0.46048 0.46454 0.49254 0.50157 0.52136 0.55444 0.61229 Angle between quadratic step and forces= 75.50 degrees. 1 2 0.00076621 0.00000026 0.00000015 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 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 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 2.59770 2.64976 1.91158 2.55003 2.52339 2.52591 2.53987 2.66112 2.65286 2.64416 2.83583 2.62963 2.83455 2.04476 2.62468 2.05221 2.63688 2.03752 2.06706 2.06185 2.06851 2.06809 2.06169 2.06809 2.63984 2.04998 2.63249 2.05053 2.04853 2.31354 1.96003 2.00960 2.04104 2.03834 1.98269 2.10077 2.19972 2.03200 2.17906 2.07213 2.11486 2.04085 2.12747 2.11844 2.03201 2.13274 2.05397 2.11305 2.11616 2.10786 2.08353 2.09180 2.09046 2.08823 2.10450 1.92278 1.94964 1.91851 1.90200 1.87206 1.89699 1.91972 1.95101 1.91972 1.90035 1.87082 1.90031 2.10324 2.08140 2.09854 2.11890 2.07121 2.09307 2.07378 2.10368 2.10572 -3.14140 -0.00081 -0.00507 3.13553 3.12530 -0.01842 -0.01092 3.12855 3.14057 0.00004 -0.00056 3.13611 -3.14017 0.00029 -0.00010 3.14105 3.14001 -0.00182 0.00041 -3.14142 -3.14000 0.00196 -0.00058 3.14138 0.00073 -3.14056 -3.13569 0.00620 0.96144 3.07799 -1.09790 -2.18511 -0.06856 2.03873 -0.00039 3.14091 -3.14151 -0.00022 1.02758 3.14085 -1.02912 -2.11446 -0.00119 2.11202 0.00011 3.14134 -3.14124 -0.00001 0.00023 -3.14142 3.14145 -0.00020 -0.00046 3.14125 3.14150 0.00002 0.00029 -3.14142 -3.14124 0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00004 0.00001 -0.00005 0.00006 -0.00002 -0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00053 0.00064 0.00025 0.00036 0.00052 0.00062 0.00080 0.00090 0.00007 -0.00004 -0.00003 -0.00012 -0.00006 0.00007 -0.00002 -0.00004 0.00009 0.00009 -0.00001 -0.00000 -0.00009 -0.00011 0.00001 -0.00001 0.00007 0.00006 0.00017 0.00015 -0.00052 -0.00041 -0.00049 -0.00061 -0.00050 -0.00058 -0.00005 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00004 0.00001 -0.00005 0.00006 -0.00002 -0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00053 0.00064 0.00025 0.00036 0.00052 0.00062 0.00080 0.00090 0.00007 -0.00004 -0.00003 -0.00012 -0.00006 0.00007 -0.00002 -0.00004 0.00009 0.00009 -0.00001 -0.00000 -0.00009 -0.00011 0.00001 -0.00001 0.00007 0.00006 0.00017 0.00015 -0.00052 -0.00041 -0.00049 -0.00061 -0.00050 -0.00058 -0.00005 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.59769 2.64976 1.91158 2.55003 2.52339 2.52592 2.53986 2.66111 2.65286 2.64415 2.83583 2.62964 2.83455 2.04476 2.62468 2.05221 2.63688 2.03752 2.06705 2.06185 2.06852 2.06808 2.06169 2.06809 2.63983 2.04998 2.63249 2.05053 2.04853 2.31354 1.96003 2.00960 2.04104 2.03833 1.98269 2.10078 2.19972 2.03200 2.17906 2.07213 2.11486 2.04085 2.12746 2.11845 2.03201 2.13273 2.05397 2.11306 2.11616 2.10786 2.08353 2.09179 2.09046 2.08823 2.10450 1.92282 1.94965 1.91846 1.90206 1.87204 1.89695 1.91972 1.95100 1.91972 1.90035 1.87082 1.90031 2.10324 2.08140 2.09854 2.11890 2.07121 2.09307 2.07378 2.10368 2.10572 -3.14088 -0.00017 -0.00482 3.13588 3.12582 -0.01780 -0.01012 3.12945 3.14064 -0.00000 -0.00059 3.13599 -3.14023 0.00036 -0.00012 3.14101 3.14010 -0.00173 0.00041 -3.14142 -3.14009 0.00185 -0.00057 3.14137 0.00081 -3.14050 -3.13553 0.00635 0.96092 3.07758 -1.09839 -2.18571 -0.06906 2.03815 -0.00044 3.14087 -3.14154 -0.00023 1.02755 3.14082 -1.02916 -2.11451 -0.00124 2.11197 0.00010 3.14135 -3.14125 -0.00001 0.00023 -3.14142 3.14148 -0.00018 -0.00044 3.14126 3.14150 0.00002 0.00028 -3.14143 -3.14126 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.003788 0.000766 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.995866e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 4 5 16 4 6 4 7 9 10 8 11 8 12 17 13 18 14 19 20 21 22 23 24 25 15 26 15 27 28 1.3746 1.4022 1.0116 1.3494 1.3353 1.3367 1.344 1.4082 1.4038 1.3992 1.5007 1.3915 1.5 1.082 1.3889 1.086 1.3954 1.0782 1.0938 1.0911 1.0946 1.0944 1.091 1.0944 1.3969 1.0848 1.3931 1.0851 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 4 4 1 1 2 1 1 9 2 2 8 3 3 8 6 6 7 5 5 13 5 5 14 6 6 6 20 20 21 7 7 7 23 23 24 9 9 15 10 10 15 13 13 14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 5 16 16 6 7 2 3 3 9 10 10 8 11 11 8 12 12 7 17 17 13 18 18 14 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 15 27 27 14 28 28 132.5562 112.3013 115.1418 116.9427 116.7881 113.5998 120.3655 126.0347 116.4248 124.8509 118.7242 121.1727 116.9318 121.8948 121.3778 116.4254 122.1968 117.6839 121.0689 121.2471 120.7715 119.3774 119.8511 119.7743 119.6468 120.5789 110.167 111.7063 109.9226 108.9766 107.2611 108.6894 109.9917 111.7845 109.9916 108.8819 107.19 108.8797 120.5068 119.2557 120.2375 121.4041 118.6717 119.9242 118.819 120.532 120.649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 16 16 4 4 16 16 6 6 4 4 7 7 4 4 1 1 10 10 1 1 9 9 2 2 11 11 2 2 2 8 8 8 3 3 12 12 3 3 3 8 8 8 5 5 18 18 5 5 19 19 9 9 26 26 10 10 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 4 4 4 4 5 5 5 5 4 4 6 6 4 4 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 3 2 3 9 10 9 10 1 3 8 11 1 2 8 12 13 18 13 18 14 19 14 19 7 17 7 17 20 21 22 20 21 22 6 17 6 17 23 24 25 23 24 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 -179.9891 -0.0462 -0.2905 179.6524 179.0664 -1.0555 -0.6256 179.2525 179.9413 0.0022 -0.0323 179.686 -179.9185 0.0168 -0.0056 179.9689 179.9096 -0.1041 0.0236 -179.9901 -179.9087 0.1125 -0.0331 179.988 0.0421 -179.9409 -179.662 0.355 55.0865 176.3558 -62.9052 -125.1974 -3.9281 116.8108 -0.0223 179.9607 -179.9953 -0.0124 58.8762 179.9574 -58.9643 -121.1495 -0.0683 121.01 0.0063 179.9855 -179.98 -0.0008 0.0134 -179.99 179.992 -0.0114 -0.0263 179.9803 179.9947 0.0013 0.0165 -179.9901 -179.98 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 423 A 408 A 408 644 423 53 53 905.2227191057 28 28 28 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 -0.0203404997 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.279436 0.000000 2.352440 2.393686 0.000000 1.374642 1.349419 1.336655 0.000000 1.402194 3.653524 3.001080 2.542243 0.000000 3.503814 1.335319 2.742958 2.288426 4.808148 0.000000 3.556364 2.738387 1.344042 2.283079 4.340239 2.388186 0.000000 4.043994 2.382262 2.385473 2.671014 5.130064 1.399228 1.391541 0.000000 2.388858 4.615369 4.381308 3.731255 1.408202 5.883618 5.708791 6.392413 0.000000 2.487287 4.448043 2.968607 3.137256 1.403831 5.380791 4.248874 5.339317 2.419489 0.000000 4.695199 2.418730 4.242822 3.654319 6.071768 1.500656 3.786738 2.535483 6.993860 6.789787 0.000000 4.771165 4.237343 2.418841 3.642338 5.262430 3.789765 1.499981 2.531928 6.670156 4.784407 5.066584 0.000000 3.677081 5.945326 5.383328 4.952259 2.431760 7.177323 6.727166 7.561747 1.388921 2.793724 8.345014 7.497434 0.000000 3.738580 5.818017 4.319931 4.524068 2.421427 6.775857 5.552094 6.703300 2.773630 1.395376 8.178330 5.896359 2.401701 0.000000 4.217866 6.467005 5.371892 5.287490 2.818531 7.575624 6.674122 7.709097 2.418767 2.431751 8.882513 7.176527 1.396941 1.393052 0.000000 1.011565 2.318328 3.207810 1.992050 2.048088 3.651465 4.275121 4.491889 2.482813 3.348789 4.581304 5.603586 3.869914 4.469150 4.693744 0.000000 5.125861 3.361309 3.366305 3.753055 6.198470 2.165948 2.160859 1.082041 7.472440 6.334766 2.772369 2.773508 8.629527 7.674932 8.731486 5.550230 0.000000 2.583539 4.539620 4.860229 3.946405 2.159351 5.867023 6.124231 6.595418 1.085981 3.403316 6.790495 7.247480 2.147091 3.859607 3.400770 2.227741 7.672917 0.000000 2.746763 4.240009 2.283647 2.892543 2.151908 4.944374 3.426838 4.651773 3.398554 1.078208 6.420783 3.770075 3.871929 2.154150 3.407403 3.735728 5.574464 4.296547 0.000000 4.836322 2.689888 4.721195 3.970873 6.219633 2.140160 4.423732 3.274254 7.013379 7.056657 1.093842 5.744709 8.380680 8.418991 9.020144 4.575015 3.569077 6.702656 6.791179 0.000000 5.605938 3.338976 4.779058 4.443310 6.945573 2.157214 4.032675 2.650295 7.953482 7.531113 1.091084 5.086273 9.280370 8.926411 9.727829 5.591951 2.436033 7.814551 7.041251 1.778524 0.000000 4.891271 2.739166 4.715566 4.000139 6.268922 2.137658 4.386158 3.225001 7.086586 7.078285 1.094606 5.687971 8.448265 8.443745 9.066109 4.656353 3.492329 6.797028 6.790036 1.762161 1.775959 0.000000 4.949363 4.710631 2.709032 3.968254 5.262089 4.406472 2.137770 3.246304 6.652005 4.625855 5.715174 1.094384 7.368642 5.621760 6.935982 5.834137 3.533883 7.309285 3.588995 6.476901 5.790587 6.180123 0.000000 5.670997 4.778099 3.343472 4.437810 6.281680 4.041578 2.157515 2.651428 7.684819 5.867157 5.090823 1.090999 8.559393 6.987116 8.265720 6.429110 2.441092 8.203589 4.859956 5.822700 4.876097 5.747998 1.777847 0.000000 4.949172 4.710302 2.709634 3.968380 5.262071 4.405912 2.137771 3.245527 6.646228 4.634506 5.716603 1.094387 7.363552 5.628879 6.936176 5.832133 3.532483 7.299787 3.608457 6.245848 5.772098 6.437969 1.761615 1.777825 0.000000 4.528343 6.743693 6.400170 5.861027 3.408387 8.021785 7.743038 8.509535 2.139760 3.878461 9.100096 8.562480 1.084803 3.390086 2.157432 4.533439 9.585975 2.459621 4.956668 9.065998 10.078132 9.146254 8.441312 9.617560 8.433264 0.000000 4.619943 6.545209 4.748075 5.208462 3.397008 7.374431 5.847741 7.111005 3.858679 2.139489 8.828693 5.917228 3.388920 1.085093 2.150848 5.432368 8.007448 4.944659 2.464619 9.132458 9.492712 9.141980 5.542282 6.988602 5.555100 4.293467 0.000000 5.301671 7.549987 6.380439 6.360048 3.902565 8.648419 7.657921 8.739639 3.402276 3.413681 9.964564 8.053834 2.159909 2.157633 1.084038 5.755698 9.746567 4.296874 4.302648 10.099943 10.802562 10.145109 7.756562 9.144600 7.756757 2.493947 2.486984 0.000000 C12H13N3 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.51,-1.0272,-.0034;-1.7465,-1.3502,-.0033;-.8706,.8775,.0035;-.7388,-.4526,-.0013;1.8032,-.4852,-.0022;-2.99,-.8637,-.0002;-2.1243,1.362,.0069;-3.2284,.515,.0054;2.8685,-1.406,.0153;2.0979,.8872,-.0197;-4.1104,-1.8621,-.0098;-2.2628,2.8556,.013;4.1865,-.9678,.0159;3.4275,1.3105,-.0186;4.4798,.3979,-.0008;.4675,-2.0379,-.0013;-4.2368,.9074,.0089;2.6527,-2.4702,.0287;1.2936,1.6052,-.0334;-4.0017,-2.5589,.8264;-5.0848,-1.3758,.058;-4.0762,-2.4523,-.931;-1.7691,3.2806,-.8664;-3.3089,3.1652,.0147;-1.7683,3.2736,.8952;4.9881,-1.6986,.0299;3.6348,2.3756,-.032;5.5083,.7403,.0001; 1.3678277 0.3214397 0.2611230 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= 408 RedAO= T EigKep= 1.61D-06 NBF= 408 NBsUse= 407 1.00D-06 EigRej= 8.96D-07 NBFU= 407 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= 421 421 421 421 421 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -629.594613155959 -629.594613156 1 6.267629149156e+02 -3.273805436163e+03 1.112249865524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324254792 LenY= 11324075422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 8646 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3518952451. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 83436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.16D-14 1.15D-09 XBig12= 3.08D+02 1.29D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.16D-14 1.15D-09 XBig12= 4.13D+01 1.21D+00. 84 vectors produced by pass 2 Test12= 2.16D-14 1.15D-09 XBig12= 2.43D-01 6.24D-02. 84 vectors produced by pass 3 Test12= 2.16D-14 1.15D-09 XBig12= 7.42D-04 2.88D-03. 84 vectors produced by pass 4 Test12= 2.16D-14 1.15D-09 XBig12= 1.39D-06 1.03D-04. 74 vectors produced by pass 5 Test12= 2.16D-14 1.15D-09 XBig12= 2.26D-09 4.08D-06. 30 vectors produced by pass 6 Test12= 2.16D-14 1.15D-09 XBig12= 3.08D-12 1.53D-07. 3 vectors produced by pass 7 Test12= 2.16D-14 1.15D-09 XBig12= 3.60D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 527 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.321 2.764 250.775 0.302 -0.314 128.201 346.853 3.162 286.311 0.348 -0.473 146.199 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7904.300S 2023-01-12T00:33:15.000 -14.34913 -14.31012 -14.30744 -10.28050 -10.22990 -10.22956 -10.22522 -10.17513 -10.17376 -10.17371 -10.16993 -10.16756 -10.16737 -10.16450 -10.16414 -1.01130 -0.93910 -0.89772 -0.85230 -0.80026 -0.75008 -0.74708 -0.73724 -0.70345 -0.65612 -0.62512 -0.60149 -0.58834 -0.54116 -0.53207 -0.50712 -0.48746 -0.47119 -0.46042 -0.44300 -0.43535 -0.42108 -0.42066 -0.41593 -0.41182 -0.40070 -0.39141 -0.37960 -0.37547 -0.36540 -0.34604 -0.33183 -0.31298 -0.30175 -0.27165 -0.25874 -0.25730 -0.21179 -0.04191 -0.02740 -0.01464 0.00360 0.01534 0.01626 0.02025 0.03031 0.03548 0.04090 0.04433 0.05068 0.05240 0.05928 0.06309 0.06923 0.07523 0.07673 0.07946 0.08248 0.09075 0.09624 0.10512 0.10934 0.11146 0.11608 0.12144 0.12864 0.13078 0.13252 0.13759 0.13909 0.14138 0.15323 0.15361 0.16247 0.16840 0.17409 0.17678 0.17722 0.17889 0.18350 0.19259 0.19330 0.19687 0.20189 0.20463 0.20789 0.21604 0.21687 0.21729 0.22253 0.22675 0.22868 0.23429 0.23579 0.24093 0.24212 0.24402 0.24828 0.25380 0.25569 0.26236 0.26568 0.26711 0.27460 0.27746 0.28170 0.28723 0.28988 0.29292 0.30205 0.31260 0.31641 0.32512 0.32951 0.33530 0.34274 0.34618 0.34899 0.35621 0.36323 0.37760 0.38801 0.39172 0.40545 0.41327 0.41555 0.43857 0.44411 0.45009 0.47617 0.48130 0.48609 0.49753 0.52921 0.53310 0.53764 0.54230 0.54816 0.55287 0.56672 0.57105 0.57363 0.57748 0.58235 0.59116 0.59606 0.60668 0.60790 0.61010 0.62210 0.62736 0.63715 0.64263 0.64727 0.64964 0.66536 0.67120 0.69300 0.69605 0.69806 0.71040 0.71140 0.71256 0.73124 0.74041 0.74401 0.75371 0.76150 0.77295 0.80132 0.81181 0.81369 0.82582 0.82953 0.84012 0.84860 0.86289 0.86935 0.87464 0.88343 0.89255 0.90527 0.90700 0.92004 0.93103 0.93345 0.93492 0.95964 0.97072 0.97870 0.98533 0.99783 1.00245 1.01291 1.02093 1.02699 1.03795 1.06018 1.07492 1.08243 1.08756 1.10571 1.11901 1.12079 1.13474 1.16004 1.16785 1.20472 1.20681 1.23849 1.24700 1.25731 1.32423 1.34292 1.37209 1.37267 1.38421 1.40212 1.41423 1.45916 1.46333 1.48457 1.49926 1.51101 1.51316 1.52381 1.53602 1.55525 1.56024 1.56243 1.56431 1.56805 1.57050 1.57504 1.59475 1.61561 1.62136 1.63082 1.64836 1.66047 1.66788 1.66995 1.69668 1.70021 1.72959 1.73552 1.74671 1.76111 1.78459 1.78600 1.79081 1.81585 1.82661 1.83402 1.83633 1.85386 1.87141 1.89654 1.92083 1.92797 1.93332 1.94772 1.95898 1.96650 1.97007 1.98361 2.00874 2.01000 2.02618 2.04553 2.06216 2.06666 2.07090 2.08448 2.15923 2.16479 2.17098 2.17783 2.21222 2.21562 2.23321 2.26193 2.29815 2.30712 2.33161 2.35348 2.35691 2.40001 2.40146 2.40712 2.42032 2.43780 2.44148 2.46018 2.47785 2.48827 2.51043 2.52544 2.52766 2.54592 2.56620 2.58067 2.60164 2.62322 2.63109 2.64102 2.64654 2.66742 2.67692 2.68722 2.70492 2.72818 2.73107 2.74748 2.75441 2.76793 2.77002 2.78241 2.78763 2.79344 2.79820 2.81112 2.83222 2.84473 2.85679 2.88044 2.90448 2.90988 2.91107 2.94482 2.95496 2.95819 2.98167 3.00616 3.01469 3.02768 3.06757 3.08049 3.11755 3.19816 3.21927 3.27738 3.29502 3.35023 3.37671 3.42705 3.45620 3.50988 3.52283 3.54355 3.56620 3.64908 3.69699 3.72049 3.79675 3.79825 3.82656 3.83902 3.90340 3.91272 3.93646 3.94033 3.95468 3.99145 4.02228 4.06008 4.16040 4.19567 4.25277 4.37696 4.44156 4.54886 4.77855 4.85538 4.94350 5.32964 5.34230 23.64290 23.76117 23.89303 23.92093 23.95832 23.96354 23.96899 24.02218 24.06664 24.10529 24.11090 24.19838 35.60700 35.70871 35.72593 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 N N N 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 -0.251127 -0.105094 -0.202122 -0.240517 -0.409712 0.571151 0.747762 -0.879761 -0.334966 0.723570 -0.435725 -0.520801 -0.414525 -0.596697 -0.007809 0.357728 0.156688 0.147632 0.192392 0.172008 0.164882 0.177103 0.177765 0.164661 0.178285 0.158170 0.155168 0.153893 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 N N N C C C C C C C C C C C C 0.106601 -0.105094 -0.202122 -0.240517 -0.409712 0.571151 0.747762 -0.723073 -0.187335 0.915961 0.078268 -0.000090 -0.256355 -0.441529 0.146084 -0.00000 -1.06636305e+00 3.31529570e-02 -2.48792770e-03 3.40320784e+02 2.76351362e+00 2.50774619e+02 3.01838867e-01 -3.14147085e-01 1.28200987e+02 -10.4904 -8.1001 -0.0005 0.0007 0.0008 3.3449 14.9375 41.1189 55.5083 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9372 41.1011 55.4519 85.0366 101.6586 167.7288 175.6756 215.9273 252.3066 253.7242 269.0492 335.1232 417.2861 466.5820 515.0892 549.2590 562.5907 565.2223 573.8419 624.0941 633.5996 654.8805 702.9048 741.1774 764.0784 800.9100 837.6897 843.3218 846.3772 911.3399 972.6573 985.1727 985.6192 1000.5006 1008.6335 1012.1959 1042.5020 1050.2927 1053.2871 1060.5304 1089.2281 1120.8431 1181.0762 1202.0614 1211.0129 1243.7702 1272.5886 1324.8710 1357.8093 1362.2711 1388.1745 1400.9949 1410.1776 1456.3387 1463.7839 1464.0554 1470.0743 1474.1779 1489.4015 1523.7242 1560.8705 1586.5797 1610.9419 1630.3185 1640.0021 3030.1516 3031.0359 3085.4335 3088.0212 3118.0827 3119.7177 3157.8955 3164.9448 3174.4491 3188.8390 3201.4673 3240.5904 3588.8143 3.7133 4.6847 1.0412 1.0584 4.3460 4.0171 3.4973 4.6644 4.0466 4.7269 3.4082 4.0925 2.9837 3.3413 2.7881 6.1126 4.1675 1.4377 2.1778 5.9780 6.3094 3.4557 2.0153 5.9795 1.7271 6.9204 1.2338 1.2647 4.9910 1.4409 2.4931 1.3555 4.7600 1.2790 5.9597 3.7988 1.5175 2.1065 1.6722 1.6064 2.2644 1.8945 1.0969 1.4739 1.1659 3.3988 4.8991 3.1330 2.6421 2.3978 1.8046 1.2540 1.5121 3.3867 1.0436 1.0436 1.1701 1.2602 2.6802 2.2075 2.6115 5.4728 5.7167 3.2220 5.4057 1.0373 1.0372 1.1005 1.1003 1.1029 1.1021 1.0871 1.0887 1.0932 1.0976 1.0933 1.0922 1.0764 0.0003 0.0047 0.0019 0.0045 0.0265 0.0666 0.0636 0.1281 0.1518 0.1793 0.1454 0.2708 0.3061 0.4286 0.4358 1.0865 0.7772 0.2706 0.4225 1.3718 1.4923 0.8732 0.5867 1.9353 0.5941 2.6155 0.5101 0.5299 2.1065 0.7051 1.3897 0.7751 2.7244 0.7543 3.5723 2.2931 0.9717 1.3691 1.0930 1.0645 1.5829 1.4023 0.9015 1.2548 1.0074 3.0978 4.6745 3.2401 2.8699 2.6217 2.0489 1.4502 1.7717 4.2321 1.3174 1.3180 1.4898 1.6135 3.5030 3.0197 3.7486 8.1168 8.7409 5.0457 8.5662 5.6117 5.6141 6.1728 6.1819 6.3177 6.3200 6.3874 6.4252 6.4905 6.5760 6.6023 6.7579 8.1685 0.0899 2.1298 0.7358 0.8936 0.9337 3.4428 3.3125 1.4261 4.4844 3.7407 7.0609 0.1965 0.0204 1.0534 28.9610 8.9031 5.0790 66.2761 24.8173 7.4827 8.9522 19.1998 59.1319 10.4144 110.6184 17.5316 27.1388 0.4469 2.6781 12.4742 0.7612 0.0739 7.0419 0.5975 11.6877 26.8059 3.0324 15.2054 21.6089 0.2720 4.9551 10.3686 2.2306 10.8480 22.7425 93.2880 97.8962 26.3624 229.1254 141.8795 204.0313 38.4160 2.9315 639.3943 8.2428 30.4414 24.2400 257.5573 128.0363 413.4409 1020.9232 286.9012 489.6334 215.1500 53.5912 14.3887 10.0810 11.5418 12.6848 24.4483 26.3431 9.3761 3.1452 28.4529 21.4084 3.5315 9.4826 99.9960 -0.00 0.00 0.03 0.00 0.00 0.06 -0.00 0.00 -0.06 -0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.00 0.04 -0.00 0.00 -0.08 -0.00 -0.00 -0.03 0.00 -0.00 -0.20 0.00 0.00 0.24 0.00 -0.00 0.09 -0.00 0.00 -0.17 0.00 -0.00 -0.20 0.00 0.00 0.23 0.00 -0.00 0.01 -0.00 0.00 0.02 -0.00 -0.00 -0.05 0.00 -0.01 -0.37 -0.00 0.01 0.41 0.01 0.03 0.12 0.00 0.00 0.09 -0.01 -0.04 0.11 -0.01 -0.05 -0.19 -0.00 0.00 -0.18 0.00 0.05 -0.19 0.00 -0.01 -0.37 -0.00 0.00 0.40 0.00 -0.00 0.00 -0.00 -0.00 0.28 -0.00 0.00 0.06 -0.00 -0.00 0.16 -0.00 -0.00 0.16 0.00 -0.00 0.13 -0.00 0.00 -0.09 -0.00 0.00 0.01 -0.00 0.00 -0.13 0.00 0.00 0.03 -0.00 -0.00 0.07 0.00 0.00 -0.22 -0.00 0.00 0.00 0.00 0.00 -0.14 -0.00 -0.00 -0.11 0.00 -0.00 -0.22 0.00 -0.00 0.28 -0.00 0.00 -0.26 0.00 0.00 0.08 -0.00 -0.00 0.16 -0.12 0.02 -0.19 -0.01 0.00 -0.37 0.13 -0.02 -0.20 0.12 0.01 0.08 -0.00 0.00 -0.14 -0.12 -0.01 0.08 0.00 0.00 -0.23 -0.00 -0.00 -0.16 0.00 -0.00 -0.36 0.00 0.00 0.01 0.00 -0.00 0.02 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.02 -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 -0.03 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.00 -0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.28 -0.38 -0.38 0.02 -0.03 0.50 -0.31 0.42 -0.31 -0.01 -0.01 -0.03 -0.00 -0.00 -0.02 0.01 0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.03 0.01 -0.02 -0.00 0.00 -0.07 0.03 -0.01 -0.03 -0.49 -0.09 -0.35 0.00 -0.00 0.50 0.49 0.10 -0.35 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.14 -0.00 -0.05 -0.06 0.00 0.08 -0.12 0.00 0.00 -0.13 0.00 -0.03 -0.06 -0.00 -0.02 0.03 0.00 0.12 -0.03 -0.00 0.07 0.05 -0.00 0.05 0.02 -0.00 -0.13 -0.04 -0.00 -0.10 0.12 0.00 0.26 -0.02 -0.00 0.01 0.14 -0.00 -0.17 0.07 0.00 -0.10 0.16 0.00 0.03 -0.14 0.00 0.09 0.11 -0.00 0.14 0.01 -0.01 -0.19 -0.11 -0.00 -0.16 0.11 -0.00 -0.06 0.20 0.01 -0.16 0.12 -0.00 0.30 -0.07 0.00 0.29 0.08 -0.01 0.29 -0.07 0.00 0.07 0.20 -0.00 -0.26 0.09 0.00 -0.12 0.24 0.01 -0.00 -0.00 0.07 -0.00 -0.00 -0.17 0.00 -0.00 -0.17 -0.00 -0.00 -0.09 -0.00 -0.00 0.09 -0.00 0.00 0.06 0.00 -0.00 0.05 0.00 -0.00 0.36 0.00 0.00 0.09 -0.00 0.00 0.09 -0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.09 0.00 -0.00 0.07 0.00 -0.00 0.60 0.00 0.00 0.13 -0.00 -0.00 0.12 -0.14 0.01 -0.08 -0.01 0.00 -0.26 0.15 -0.00 -0.09 0.17 -0.08 -0.04 0.00 0.00 -0.32 -0.17 0.08 -0.04 0.00 0.00 -0.04 -0.00 0.00 -0.04 -0.00 -0.00 -0.20 0.00 -0.00 0.06 -0.00 -0.00 -0.15 -0.00 -0.00 -0.14 -0.00 -0.00 -0.12 -0.00 0.00 0.12 -0.00 -0.00 -0.10 0.00 -0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 0.13 -0.00 0.00 0.13 -0.00 0.00 0.18 0.00 -0.00 0.17 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.13 0.00 -0.00 0.08 0.00 0.00 -0.05 0.00 0.00 0.18 -0.00 0.00 0.19 0.19 0.04 0.18 0.01 0.01 0.38 -0.22 -0.05 0.20 -0.14 0.17 0.17 0.00 -0.00 0.40 0.15 -0.17 0.17 0.00 0.00 -0.06 -0.00 -0.00 -0.04 0.00 -0.00 -0.28 0.00 0.00 -0.07 -0.00 0.00 -0.30 0.00 -0.00 0.35 0.00 -0.00 0.01 0.00 0.00 0.02 -0.00 -0.00 -0.09 0.00 -0.00 0.11 0.00 -0.00 -0.01 -0.00 0.00 0.04 0.00 0.00 0.03 -0.00 0.00 0.14 -0.00 -0.00 -0.17 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.00 0.00 -0.26 0.00 -0.00 -0.04 -0.00 0.00 0.06 0.00 0.00 0.06 0.19 0.04 0.16 0.01 0.00 0.35 -0.22 -0.05 0.17 0.14 -0.20 -0.19 -0.00 0.00 -0.42 -0.14 0.20 -0.19 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.08 -0.03 -0.03 0.10 0.07 0.09 -0.05 0.04 0.09 -0.01 0.05 0.09 -0.00 -0.04 -0.10 -0.01 0.08 0.04 -0.02 0.03 0.07 -0.01 0.04 0.05 0.01 -0.04 -0.09 -0.05 -0.13 -0.09 -0.05 0.25 -0.14 0.02 0.02 0.08 0.01 -0.07 -0.01 -0.01 -0.17 -0.03 -0.01 -0.15 0.01 0.05 -0.13 -0.03 0.11 0.03 0.02 0.04 -0.01 -0.09 -0.08 -0.18 -0.15 -0.06 0.45 -0.11 0.02 0.15 -0.35 0.06 0.35 -0.14 0.02 0.02 0.09 0.01 0.02 0.07 0.01 0.02 0.07 0.01 -0.02 0.04 -0.01 -0.22 -0.02 -0.00 -0.16 0.05 0.12 0.01 0.00 0.36 -0.02 -0.02 -0.18 -0.01 -0.02 -0.03 -0.01 -0.02 -0.00 0.02 0.01 -0.05 -0.02 -0.01 -0.07 -0.01 -0.02 -0.02 -0.01 -0.01 0.03 0.03 0.02 -0.19 0.04 0.01 -0.18 -0.09 0.06 0.06 -0.03 -0.02 0.02 0.04 0.01 -0.02 0.05 0.01 -0.02 0.05 0.01 0.19 0.03 0.00 0.42 -0.01 -0.01 0.15 0.04 0.01 -0.30 0.05 0.02 -0.24 -0.05 0.09 0.09 -0.04 0.14 0.15 -0.24 0.01 0.09 -0.05 0.02 0.03 -0.04 -0.04 0.05 -0.03 -0.05 0.03 0.03 -0.00 -0.02 0.05 0.01 -0.01 0.05 0.01 0.44 -0.03 0.07 0.03 -0.01 -0.04 -0.01 -0.01 -0.05 -0.00 -0.03 -0.03 0.00 -0.08 0.16 -0.00 -0.01 -0.04 -0.00 0.01 -0.03 -0.00 -0.01 -0.02 0.00 -0.15 0.09 -0.02 0.01 0.15 -0.02 0.06 -0.12 0.00 0.25 -0.01 0.00 -0.13 -0.05 -0.00 0.06 0.02 -0.00 -0.02 -0.07 0.02 0.07 0.07 0.04 -0.01 -0.02 0.01 -0.25 0.11 -0.03 0.07 0.22 -0.02 0.14 -0.12 0.00 0.01 -0.22 0.02 0.11 -0.12 0.00 0.35 -0.12 0.00 0.32 0.22 0.00 0.35 -0.12 -0.00 -0.20 -0.12 -0.00 0.17 0.00 -0.00 0.01 -0.16 0.04 0.03 0.01 0.01 0.12 -0.07 -0.00 0.14 -0.00 -0.00 0.08 -0.02 0.00 -0.06 0.09 -0.00 0.14 -0.04 -0.00 0.14 -0.03 -0.00 0.19 -0.06 -0.00 -0.15 0.03 -0.00 -0.07 0.10 -0.00 -0.01 0.16 0.00 -0.15 -0.07 0.00 -0.15 -0.06 -0.00 -0.05 0.01 0.00 -0.12 -0.06 0.00 0.07 0.01 0.01 0.19 -0.06 0.00 -0.24 0.04 -0.00 -0.05 0.11 -0.00 -0.17 0.14 0.01 0.10 0.37 -0.00 -0.14 0.15 0.00 -0.26 0.06 -0.00 -0.23 -0.34 0.00 -0.26 0.06 0.00 -0.18 -0.08 -0.00 0.03 -0.00 0.00 -0.10 -0.12 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.21 -0.00 0.00 0.22 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.22 0.00 -0.00 -0.21 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.43 -0.00 0.01 0.45 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.48 0.00 -0.01 -0.45 0.00 -0.00 -0.02 -0.04 -0.12 0.00 -0.15 0.03 -0.00 0.12 -0.08 -0.00 -0.05 -0.12 -0.00 -0.06 0.03 -0.00 -0.13 0.12 0.00 0.16 0.00 -0.00 0.04 0.14 0.00 -0.02 0.08 -0.00 0.03 0.04 0.00 0.06 -0.09 0.00 -0.10 -0.02 0.00 -0.00 0.03 -0.00 0.07 0.00 0.00 0.07 0.01 -0.00 0.06 -0.12 0.01 0.10 0.30 -0.00 0.00 0.07 -0.00 0.09 0.10 0.00 0.30 -0.06 -0.01 -0.09 -0.39 0.01 0.26 -0.08 0.00 -0.25 0.14 -0.01 -0.20 -0.34 -0.00 -0.25 0.14 0.01 -0.05 -0.02 0.00 0.07 0.00 0.00 0.08 -0.02 -0.00 -0.00 0.00 -0.09 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.30 -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 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.12 0.00 -0.00 -0.13 -0.00 0.00 0.18 0.00 0.00 -0.20 0.00 0.00 -0.01 0.00 -0.01 -0.38 0.00 -0.01 -0.33 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.49 0.00 -0.01 -0.51 -0.00 0.00 0.20 0.00 0.08 0.00 -0.03 0.27 0.01 0.22 0.19 -0.01 0.07 0.19 0.01 0.03 -0.02 -0.00 -0.16 -0.04 -0.02 0.11 -0.15 0.02 0.00 -0.05 0.00 0.00 -0.05 -0.00 0.01 -0.01 0.00 -0.22 -0.15 -0.00 0.06 -0.29 -0.00 -0.01 -0.00 0.00 -0.02 0.03 0.00 -0.04 0.01 -0.00 -0.10 0.09 -0.05 0.10 0.20 0.01 -0.01 -0.05 0.01 -0.02 -0.05 0.00 -0.22 -0.13 0.01 -0.21 -0.13 0.02 -0.26 -0.17 0.01 0.07 -0.31 -0.01 0.06 -0.28 -0.01 0.06 -0.27 -0.01 0.02 0.04 0.01 -0.03 0.03 0.00 -0.04 0.00 -0.00 -0.05 0.01 0.03 -0.00 -0.11 0.04 0.07 0.07 -0.04 -0.05 0.02 0.02 -0.03 -0.02 -0.01 -0.03 -0.17 -0.08 0.09 0.14 0.06 0.17 -0.06 0.01 -0.00 0.00 -0.00 0.02 -0.03 -0.00 -0.18 -0.20 -0.00 -0.00 0.27 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 0.03 0.02 -0.00 -0.07 0.01 -0.38 0.16 -0.06 0.02 0.03 -0.00 0.03 0.03 -0.02 0.00 -0.18 -0.14 0.04 -0.14 -0.10 0.06 -0.33 -0.26 0.03 -0.04 0.25 -0.03 -0.03 0.18 -0.05 -0.06 0.40 -0.02 -0.01 0.02 0.02 -0.03 0.00 0.00 0.03 0.02 0.00 -0.01 0.00 -0.08 -0.00 -0.01 -0.05 0.02 0.02 0.06 -0.01 0.01 -0.03 -0.01 -0.00 0.02 -0.01 -0.03 0.10 0.02 0.02 -0.07 0.03 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.04 0.00 0.00 0.04 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.02 0.01 0.94 0.03 -0.01 -0.03 0.01 -0.00 -0.07 0.01 -0.00 -0.00 -0.15 -0.11 -0.05 -0.04 -0.02 -0.08 0.06 0.04 -0.05 -0.02 0.13 0.03 -0.00 0.03 0.05 0.01 -0.04 0.03 -0.00 0.00 -0.05 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.05 0.00 0.00 0.09 -0.01 -0.01 -0.08 0.00 -0.00 -0.02 0.00 0.00 0.00 0.01 0.01 -0.20 -0.01 -0.01 0.21 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.02 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.71 -0.01 0.00 -0.01 -0.00 0.00 -0.05 -0.00 0.00 -0.00 0.21 0.16 0.09 0.03 0.02 0.16 -0.19 -0.15 0.09 0.05 -0.29 -0.10 0.00 -0.01 -0.18 -0.05 0.26 -0.10 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.03 -0.21 -0.06 0.00 0.04 0.00 0.00 0.01 0.07 -0.00 -0.07 0.08 -0.00 -0.19 -0.15 0.00 0.09 -0.03 -0.00 -0.02 -0.03 0.01 0.05 -0.07 -0.00 -0.16 0.01 -0.00 0.18 -0.21 0.00 0.09 0.09 0.00 0.02 -0.09 0.00 -0.20 0.23 -0.00 0.15 0.04 0.00 0.20 0.14 -0.00 -0.34 -0.05 -0.01 0.03 -0.13 -0.01 0.09 -0.04 -0.00 0.27 -0.10 0.00 0.02 0.08 0.00 0.14 0.19 -0.00 0.03 0.09 -0.00 0.07 -0.15 0.00 0.05 -0.01 -0.00 0.07 -0.14 -0.01 -0.29 0.13 -0.00 -0.13 0.09 -0.00 0.27 -0.07 0.00 0.11 0.06 -0.00 -0.04 -0.04 -0.00 -0.02 -0.08 0.00 0.02 -0.08 -0.00 0.20 -0.06 0.00 -0.05 0.04 0.00 0.02 0.02 -0.00 -0.03 0.06 0.00 -0.07 -0.33 0.00 0.22 -0.01 0.00 -0.02 -0.03 -0.00 -0.02 0.05 0.00 -0.23 0.02 -0.00 0.10 0.35 -0.00 -0.19 0.06 -0.00 0.16 0.05 0.02 -0.02 0.08 -0.00 -0.07 -0.33 0.01 0.02 -0.23 0.01 0.05 -0.02 -0.00 -0.07 -0.12 0.00 0.04 -0.03 0.00 -0.06 0.09 -0.00 -0.04 -0.02 0.00 -0.06 0.09 0.00 -0.03 0.24 -0.00 0.11 0.35 -0.00 -0.08 -0.27 0.01 -0.00 -0.00 -0.10 0.00 0.00 0.02 -0.00 -0.00 0.03 0.00 -0.00 0.28 -0.00 -0.00 -0.00 0.00 0.00 -0.22 -0.00 0.00 -0.23 -0.00 0.00 0.17 -0.00 0.00 -0.00 0.00 -0.00 -0.00 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 0.13 -0.00 -0.00 0.51 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.23 0.19 0.11 0.02 0.02 0.16 -0.25 -0.21 0.10 -0.04 0.31 0.11 0.00 0.00 0.17 0.04 -0.32 0.10 -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 -0.01 0.00 -0.00 -0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.08 -0.00 0.00 0.10 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.16 0.00 -0.00 -0.16 -0.00 0.00 0.11 -0.00 -0.00 0.06 -0.00 -0.00 0.01 -0.00 0.01 0.55 -0.00 0.01 0.48 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.09 -0.00 0.00 0.06 -0.00 0.01 0.60 -0.16 0.38 -0.00 -0.11 -0.20 0.00 -0.03 -0.01 0.00 -0.25 0.02 0.00 0.03 0.00 0.01 -0.02 0.02 -0.00 0.12 0.01 -0.00 0.18 0.02 0.00 0.08 -0.10 -0.00 -0.00 -0.05 -0.00 0.09 0.07 0.00 0.03 -0.14 -0.00 0.13 -0.04 -0.00 -0.06 -0.02 -0.00 -0.03 0.01 -0.01 -0.16 0.39 0.01 0.22 0.09 0.01 0.05 -0.09 0.02 -0.06 -0.12 0.01 0.25 0.08 -0.01 0.01 -0.11 0.00 0.22 0.06 0.01 -0.03 -0.08 -0.00 -0.02 -0.30 -0.00 -0.03 -0.09 0.01 0.21 0.05 0.03 -0.09 -0.02 0.03 -0.07 0.14 0.03 0.00 -0.00 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.19 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.09 0.00 -0.00 -0.08 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.12 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.11 0.00 0.00 0.08 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.53 -0.00 0.01 0.50 -0.00 0.01 0.62 -0.00 0.00 -0.09 -0.00 0.00 -0.27 0.00 0.00 -0.27 -0.00 -0.00 0.53 0.00 -0.00 -0.02 -0.00 -0.00 0.16 0.00 -0.00 0.16 0.00 -0.00 -0.13 0.00 -0.00 -0.01 0.00 0.00 0.02 0.00 -0.00 0.04 0.00 -0.00 0.04 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.04 0.00 0.00 -0.49 -0.00 0.00 0.09 -0.00 -0.00 -0.06 -0.15 -0.15 -0.06 -0.01 -0.01 -0.07 0.17 0.16 -0.06 0.01 -0.22 -0.06 0.00 -0.00 -0.07 -0.01 0.22 -0.06 0.00 0.00 0.03 0.00 -0.00 -0.10 -0.00 -0.00 -0.05 -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 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.14 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.00 0.00 0.02 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.94 0.00 -0.00 -0.06 -0.00 0.00 0.05 -0.08 -0.08 -0.04 -0.00 0.00 -0.08 0.09 0.09 -0.04 0.01 -0.12 -0.04 0.00 0.00 -0.08 -0.00 0.12 -0.04 0.00 -0.00 -0.05 0.01 0.00 0.04 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.10 -0.00 -0.01 0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.06 -0.00 -0.01 0.07 0.00 0.00 0.01 0.01 0.01 0.05 -0.00 0.01 0.11 -0.01 0.01 0.59 0.00 -0.01 -0.48 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.00 0.40 -0.01 -0.01 -0.46 0.00 0.00 -0.10 0.20 0.23 -0.00 0.06 -0.01 -0.00 -0.05 -0.12 -0.00 0.11 -0.05 0.01 0.05 0.02 -0.00 -0.01 0.06 0.00 0.03 -0.01 0.00 -0.07 0.10 -0.01 -0.09 0.08 0.01 0.01 -0.21 -0.01 -0.08 -0.06 -0.00 0.01 0.01 0.00 -0.17 0.14 0.01 -0.08 -0.24 -0.01 0.10 0.05 -0.00 0.33 0.23 -0.01 -0.04 0.16 0.04 -0.04 0.07 -0.09 0.01 -0.21 0.08 -0.05 -0.06 -0.01 -0.11 -0.12 -0.00 -0.05 -0.06 0.00 -0.09 0.10 -0.01 -0.04 -0.16 -0.00 -0.09 0.11 0.01 -0.31 -0.01 -0.07 -0.37 -0.19 0.07 0.08 0.08 0.01 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.10 0.00 -0.00 -0.11 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 0.10 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.50 -0.01 0.01 0.61 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.12 0.00 0.00 0.09 0.00 -0.01 -0.56 -0.07 0.03 0.00 0.06 0.17 0.00 -0.13 -0.16 -0.00 -0.02 0.01 -0.00 -0.05 -0.01 -0.00 0.07 -0.01 0.00 0.05 -0.00 -0.00 0.02 0.03 -0.00 0.00 -0.04 0.00 -0.02 0.03 -0.00 0.02 -0.10 -0.00 0.09 0.01 0.00 0.05 -0.03 0.00 0.01 0.05 -0.00 0.03 0.01 -0.00 -0.16 0.03 -0.00 0.02 0.04 -0.00 -0.01 -0.04 0.00 -0.02 0.03 -0.00 -0.35 -0.09 0.05 0.22 0.32 0.00 -0.32 -0.06 -0.04 -0.20 0.24 -0.05 -0.06 -0.49 -0.00 -0.20 0.24 0.05 0.07 -0.01 0.00 0.03 0.05 -0.00 0.02 0.03 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 0.02 0.00 -0.00 0.00 0.08 -0.00 0.00 -0.07 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.12 0.00 0.00 0.06 0.00 -0.00 0.04 -0.01 -0.00 -0.01 0.01 0.02 -0.00 0.00 -0.01 -0.45 -0.01 0.00 0.35 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.00 -0.01 0.01 0.70 0.01 -0.00 -0.31 0.00 -0.01 -0.22 -0.01 -0.08 -0.00 0.13 -0.19 -0.00 -0.12 0.06 0.00 0.06 0.07 -0.00 -0.03 -0.03 0.00 0.14 0.09 0.01 -0.06 0.17 0.00 0.06 0.31 -0.00 -0.00 -0.00 -0.02 -0.03 0.04 0.01 -0.13 -0.13 -0.00 -0.03 -0.20 -0.00 0.01 -0.02 0.02 0.02 0.05 -0.01 0.03 -0.01 -0.01 -0.14 -0.08 0.00 0.10 0.42 0.01 0.01 -0.00 0.09 -0.05 0.04 -0.06 -0.15 -0.15 -0.01 -0.18 -0.21 0.00 -0.17 -0.16 0.01 0.09 -0.32 0.01 0.01 -0.09 -0.00 0.09 -0.32 -0.01 -0.01 -0.04 -0.13 0.07 0.04 0.06 0.05 -0.06 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.00 -0.00 -0.11 -0.00 0.00 0.08 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.10 0.00 -0.00 -0.42 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.32 -0.00 0.01 0.67 0.00 -0.01 -0.49 -0.03 -0.01 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.02 -0.00 0.00 0.00 0.02 -0.00 -0.00 0.03 0.00 0.05 0.39 -0.01 0.27 -0.27 0.01 0.01 -0.03 -0.00 0.02 -0.02 0.00 0.06 -0.06 0.00 0.01 0.08 -0.00 -0.35 -0.12 -0.00 -0.02 -0.01 -0.00 0.00 0.04 -0.00 -0.00 0.41 0.00 0.24 -0.33 0.00 -0.11 -0.03 0.02 0.08 0.10 0.00 -0.10 -0.02 -0.01 -0.03 0.02 -0.01 -0.01 -0.11 -0.00 -0.03 0.02 0.01 0.03 -0.07 -0.01 0.00 0.07 -0.00 -0.36 -0.13 0.00 0.06 -0.04 0.00 -0.03 0.19 0.00 -0.21 -0.09 -0.00 -0.02 0.01 0.00 0.04 0.00 0.00 -0.02 0.02 0.00 -0.02 0.05 0.00 0.33 -0.10 -0.00 0.01 0.03 -0.00 -0.00 -0.01 0.00 -0.08 0.04 -0.00 -0.08 -0.03 -0.00 -0.04 0.02 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 0.00 0.08 -0.04 -0.00 0.35 -0.11 0.01 0.03 0.03 -0.00 -0.05 -0.05 -0.00 0.28 0.05 -0.04 -0.26 -0.34 0.01 0.23 -0.01 0.04 0.17 -0.24 0.03 0.04 0.33 0.00 0.17 -0.24 -0.03 -0.07 -0.01 -0.00 0.02 -0.02 0.00 0.01 -0.07 -0.00 0.00 0.02 0.00 -0.07 0.02 0.00 0.04 -0.04 0.00 -0.02 -0.02 -0.00 0.02 0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 0.03 0.05 0.00 0.01 -0.02 0.00 0.01 0.01 -0.00 0.09 -0.07 0.00 -0.10 0.00 0.00 -0.02 0.04 -0.00 -0.00 -0.05 0.00 -0.02 -0.00 -0.00 0.06 0.02 0.00 0.11 0.26 -0.00 0.05 -0.03 0.00 0.06 0.06 0.00 -0.32 -0.06 0.06 0.33 0.42 -0.01 -0.28 0.00 -0.06 0.17 -0.21 0.05 0.04 0.46 -0.00 0.17 -0.20 -0.05 0.04 0.10 -0.00 0.04 -0.06 0.00 -0.04 0.03 -0.00 0.01 0.03 0.00 -0.01 0.01 0.00 0.03 -0.03 0.00 0.02 -0.02 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 0.00 0.01 0.00 -0.06 0.04 -0.00 -0.04 -0.08 0.00 0.01 -0.01 0.00 -0.05 0.02 0.00 0.06 -0.16 0.00 -0.03 0.17 -0.00 0.13 0.04 0.00 0.03 0.03 0.00 0.03 0.08 -0.00 -0.30 0.09 -0.00 -0.29 -0.36 -0.00 -0.04 -0.02 0.00 0.04 0.05 -0.01 -0.02 0.01 -0.01 0.08 -0.08 0.03 0.02 0.25 -0.00 0.08 -0.07 -0.03 -0.20 -0.47 0.00 -0.37 0.25 -0.00 0.15 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.12 0.00 -0.00 0.12 -0.00 -0.00 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.12 -0.00 0.00 -0.11 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.18 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.26 0.33 0.13 0.04 0.02 0.26 -0.30 -0.35 0.11 0.03 0.41 0.12 0.00 0.01 0.25 -0.02 -0.41 0.11 -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 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.11 -0.00 0.00 0.12 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.11 0.00 -0.00 -0.12 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.25 -0.32 -0.13 -0.03 -0.01 -0.25 0.28 0.33 -0.10 0.03 0.45 0.12 -0.00 -0.01 0.26 -0.03 -0.44 0.12 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.07 -0.05 -0.00 -0.10 -0.03 -0.00 -0.05 0.11 0.00 -0.06 0.02 -0.00 0.11 -0.01 0.00 -0.06 -0.04 0.00 -0.02 0.07 0.00 0.04 -0.02 -0.00 0.04 0.06 -0.00 -0.08 0.01 -0.00 0.09 -0.02 -0.00 0.08 -0.05 -0.00 -0.09 0.04 -0.00 0.00 0.02 -0.00 0.05 -0.05 0.00 0.12 -0.05 -0.00 0.04 -0.02 -0.00 0.18 0.05 0.00 -0.37 -0.30 -0.00 -0.13 0.01 0.05 0.24 0.28 0.00 -0.12 0.03 -0.04 -0.10 0.06 -0.04 -0.02 -0.37 -0.00 -0.10 0.06 0.04 -0.26 -0.13 -0.00 0.09 0.01 0.00 0.16 -0.39 0.01 0.07 -0.07 0.00 -0.05 -0.01 0.00 -0.05 0.08 0.00 -0.02 -0.00 -0.00 0.02 0.06 -0.00 -0.03 -0.01 -0.00 -0.02 0.07 0.00 0.05 -0.01 -0.00 -0.08 -0.05 0.00 0.10 -0.01 0.00 0.04 -0.01 0.00 0.05 -0.04 -0.00 0.03 -0.07 0.00 -0.04 -0.05 0.00 -0.00 0.09 -0.00 0.18 -0.08 -0.00 0.02 -0.08 -0.00 -0.38 0.00 -0.00 0.33 0.24 0.00 -0.07 0.00 0.02 0.11 0.13 -0.00 -0.06 0.02 -0.02 -0.05 0.01 -0.03 -0.01 -0.24 -0.00 -0.05 0.00 0.03 0.01 -0.09 0.00 -0.32 -0.00 -0.00 -0.16 0.58 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 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 -0.00 0.00 0.00 -0.03 -0.01 0.00 0.05 -0.01 0.00 -0.02 0.05 -0.00 -0.03 0.00 0.00 -0.00 0.01 0.00 0.12 -0.02 0.00 -0.20 -0.22 0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.28 -0.29 0.00 0.58 -0.12 0.01 -0.20 0.58 -0.01 0.01 -0.02 -0.00 0.03 -0.04 -0.00 -0.06 0.01 0.00 0.04 0.07 0.00 0.01 -0.02 0.00 -0.07 -0.09 0.00 -0.02 -0.10 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.02 -0.00 0.02 0.04 -0.00 0.02 0.04 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.13 -0.01 -0.00 0.34 0.84 0.00 0.01 0.01 0.00 0.10 0.11 -0.00 0.14 0.05 -0.01 0.02 0.03 0.00 0.13 0.03 0.01 -0.07 0.12 -0.02 0.01 0.01 0.00 -0.07 0.12 0.02 -0.07 -0.08 0.00 -0.04 0.01 -0.00 -0.01 0.04 -0.00 0.00 0.02 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.00 0.00 -0.02 -0.02 0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.08 -0.01 0.00 0.02 0.03 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.04 -0.03 0.00 -0.03 0.02 -0.00 -0.02 -0.00 -0.00 0.05 0.01 -0.00 -0.04 -0.09 -0.00 0.56 -0.10 0.01 0.29 0.33 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.41 -0.43 0.00 -0.29 0.07 -0.00 -0.02 -0.00 0.00 -0.08 -0.02 0.00 -0.16 -0.01 -0.00 0.09 -0.15 -0.00 0.09 0.15 0.00 0.22 -0.04 0.00 0.10 -0.08 0.00 -0.11 -0.01 0.00 0.04 0.08 0.00 -0.02 0.04 -0.00 0.05 0.08 -0.00 -0.02 0.01 -0.00 0.01 0.01 0.00 -0.02 0.06 -0.00 -0.07 -0.04 0.00 0.02 -0.03 0.00 -0.64 -0.00 0.00 -0.11 -0.31 -0.00 -0.33 0.11 -0.00 0.03 0.06 -0.00 0.08 -0.00 -0.03 -0.06 -0.08 0.00 0.07 -0.02 0.03 -0.06 0.05 -0.02 -0.01 -0.05 -0.00 -0.06 0.05 0.02 -0.23 -0.17 0.00 -0.18 -0.02 -0.00 -0.01 0.07 -0.00 -0.13 -0.05 -0.00 0.21 0.01 0.00 -0.09 0.10 0.00 -0.16 -0.14 -0.00 0.28 -0.03 0.00 -0.02 0.15 -0.00 0.21 -0.06 -0.00 -0.08 -0.08 -0.00 -0.02 0.03 -0.00 0.09 0.11 -0.00 -0.01 -0.03 0.00 -0.05 0.02 0.00 -0.02 0.08 -0.00 -0.10 -0.06 0.00 0.03 -0.06 0.00 -0.43 -0.05 0.00 -0.00 0.13 -0.00 -0.36 0.11 -0.00 -0.09 -0.08 -0.00 -0.15 -0.05 0.01 -0.02 -0.04 -0.01 -0.14 -0.03 -0.01 0.11 -0.02 0.07 0.01 0.22 0.00 0.11 -0.02 -0.07 -0.28 -0.19 0.00 -0.22 -0.04 -0.00 -0.03 0.10 -0.00 -0.11 -0.07 -0.00 0.02 0.04 0.00 0.04 -0.01 0.00 -0.09 0.01 -0.00 0.07 0.27 -0.00 0.12 -0.05 -0.00 -0.06 -0.03 -0.00 -0.02 0.03 0.00 0.11 -0.05 0.00 0.01 -0.04 0.00 -0.04 0.02 0.00 0.02 0.00 0.00 -0.11 -0.08 0.00 0.10 -0.09 0.00 -0.03 0.08 -0.00 0.20 -0.08 0.00 0.07 0.25 0.00 0.20 -0.06 0.00 -0.32 -0.41 0.00 0.05 -0.07 -0.08 -0.09 -0.10 0.01 0.05 -0.10 0.07 -0.06 0.05 -0.02 0.01 0.01 -0.00 -0.06 0.05 0.02 0.08 0.14 -0.00 -0.54 0.03 -0.00 -0.00 -0.02 0.00 -0.01 0.00 -0.00 -0.07 -0.05 -0.00 -0.05 0.06 0.00 0.07 0.01 -0.00 0.02 0.04 -0.00 0.03 0.17 0.00 0.00 -0.16 -0.00 0.06 -0.03 -0.00 0.12 -0.01 0.00 -0.11 -0.10 0.00 0.02 -0.04 0.00 0.01 0.01 -0.00 -0.05 -0.05 0.00 0.07 -0.01 0.00 -0.04 0.13 -0.00 -0.24 0.01 0.00 0.04 -0.13 -0.00 -0.43 0.11 -0.00 0.27 0.31 -0.00 -0.23 -0.01 0.05 -0.04 -0.13 -0.02 -0.23 0.01 -0.04 -0.08 0.18 0.02 0.06 0.18 0.00 -0.09 0.18 -0.02 -0.09 -0.10 0.00 0.20 -0.03 0.00 0.10 -0.30 0.00 0.01 -0.01 -0.00 0.08 0.03 0.00 0.03 -0.07 -0.00 -0.08 0.02 0.00 0.04 0.01 0.00 -0.07 -0.15 -0.00 0.07 0.15 0.00 -0.08 0.03 0.00 0.10 -0.00 0.00 -0.08 -0.07 0.00 -0.01 0.03 -0.00 -0.03 -0.01 0.00 -0.04 -0.02 0.00 0.03 -0.01 0.00 -0.03 0.11 -0.00 -0.13 -0.00 -0.00 -0.10 0.02 -0.00 -0.51 0.12 -0.01 0.24 0.28 -0.00 0.21 0.04 -0.03 0.06 0.15 0.01 0.21 0.02 0.01 0.15 -0.17 0.03 -0.06 -0.15 -0.00 0.15 -0.17 -0.03 -0.14 -0.13 0.00 0.23 -0.05 0.00 0.10 -0.29 0.00 -0.04 0.00 -0.00 0.01 -0.04 -0.00 -0.06 -0.01 0.00 0.16 0.00 0.00 -0.01 0.06 -0.00 -0.13 0.02 -0.00 0.07 0.03 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.06 -0.00 -0.02 0.01 0.00 -0.04 -0.04 0.00 0.07 -0.02 0.00 -0.01 -0.00 -0.00 -0.47 0.01 0.00 -0.07 -0.20 -0.00 0.21 -0.03 0.00 -0.13 -0.13 0.00 0.15 0.27 0.24 0.14 0.24 0.01 0.14 0.31 -0.21 0.10 -0.09 0.02 -0.04 -0.08 -0.00 0.10 -0.09 -0.02 0.11 0.13 -0.00 -0.29 0.05 -0.00 -0.06 0.14 -0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.03 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 0.01 0.01 -0.00 -0.01 0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.03 -0.00 -0.02 -0.13 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.07 -0.01 -0.00 -0.05 -0.08 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 0.13 0.10 0.08 0.05 0.13 0.02 0.13 0.11 -0.08 0.05 0.51 0.33 0.13 0.35 0.00 0.05 0.51 -0.32 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 0.02 0.00 -0.06 -0.02 -0.00 0.01 -0.01 0.00 0.08 0.04 -0.00 -0.06 -0.05 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.10 -0.11 -0.01 0.02 0.04 0.00 0.02 0.02 -0.00 -0.03 0.00 -0.00 0.00 0.01 -0.00 0.23 -0.01 0.00 0.05 0.07 0.00 -0.09 0.01 -0.00 0.04 0.03 -0.00 0.29 0.36 0.32 0.11 0.29 0.05 0.31 0.39 -0.29 -0.13 -0.11 -0.15 0.00 -0.02 0.00 -0.13 -0.11 0.15 -0.07 -0.08 0.00 0.12 -0.03 0.00 0.03 -0.09 0.00 0.14 -0.04 -0.00 0.02 -0.04 -0.00 -0.00 -0.05 -0.00 -0.21 0.22 0.00 0.02 -0.09 0.00 0.03 0.02 -0.00 0.09 -0.13 -0.00 -0.02 0.05 0.00 0.01 0.07 -0.00 -0.08 -0.00 -0.00 0.01 -0.02 -0.00 -0.03 0.08 0.00 -0.12 -0.07 0.00 0.09 0.04 -0.00 0.05 -0.07 0.00 0.06 -0.04 -0.00 -0.10 -0.18 -0.00 0.02 0.08 -0.00 0.04 0.14 -0.00 -0.10 0.14 0.14 -0.06 -0.15 0.02 -0.08 0.15 -0.11 0.12 -0.09 -0.00 -0.08 -0.12 -0.01 0.13 -0.10 0.00 0.28 0.38 -0.00 -0.22 0.12 -0.00 -0.13 0.47 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 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 0.01 -0.04 -0.00 0.00 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.40 0.01 0.03 0.03 -0.01 0.59 0.42 -0.09 0.05 -0.20 0.16 -0.01 -0.01 -0.02 -0.39 0.24 -0.16 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 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 -0.03 -0.00 0.00 -0.04 -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 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.26 0.01 0.02 0.02 -0.01 0.39 0.27 -0.06 0.03 0.34 -0.25 0.04 -0.00 -0.01 0.60 -0.32 0.24 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.03 -0.00 0.01 -0.03 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.01 0.02 -0.00 0.01 0.02 -0.00 -0.04 -0.00 -0.00 -0.03 0.00 0.00 0.04 -0.04 0.00 -0.04 -0.02 0.00 0.04 0.02 0.00 0.01 -0.03 0.00 -0.13 0.02 -0.00 -0.04 -0.09 -0.00 -0.01 0.04 -0.00 0.03 0.08 -0.00 0.17 -0.21 -0.20 0.13 0.30 0.00 0.17 -0.23 0.16 -0.37 -0.05 -0.23 0.15 0.40 -0.00 -0.37 -0.05 0.23 0.07 0.11 -0.00 -0.09 0.05 -0.00 -0.05 0.15 -0.00 -0.00 -0.00 0.00 -0.04 -0.01 -0.00 -0.04 0.03 0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 0.05 0.03 0.00 0.03 -0.07 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.07 -0.01 0.01 -0.03 0.05 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.06 -0.01 -0.00 -0.02 -0.05 -0.00 0.03 -0.01 0.00 0.02 0.01 -0.00 0.30 -0.29 -0.26 0.17 0.44 -0.05 0.22 -0.30 0.20 0.29 0.01 0.16 -0.13 -0.30 0.00 0.28 0.02 -0.15 0.01 0.00 0.00 0.03 -0.00 0.00 0.01 -0.01 0.00 0.02 -0.07 0.00 0.04 -0.05 -0.00 -0.06 -0.03 0.00 -0.03 0.18 0.00 -0.05 0.09 -0.00 -0.10 -0.03 -0.00 0.12 -0.11 -0.00 0.02 0.10 0.00 -0.04 -0.06 0.00 0.10 0.02 0.00 0.02 0.01 -0.00 -0.00 0.03 0.00 0.09 0.03 0.00 -0.09 -0.05 0.00 -0.03 0.08 -0.00 0.20 -0.07 -0.00 -0.18 -0.41 -0.00 0.08 -0.10 0.00 -0.14 -0.26 0.00 -0.01 -0.05 -0.05 0.05 0.07 0.03 0.03 -0.06 0.05 -0.19 -0.10 -0.16 0.06 0.27 0.00 -0.19 -0.10 0.16 -0.14 -0.23 0.00 0.17 -0.11 0.00 0.12 -0.37 0.01 -0.05 -0.02 -0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.00 0.14 0.08 -0.00 0.02 -0.03 -0.00 0.03 0.01 0.00 -0.01 0.01 0.00 -0.11 0.05 -0.00 -0.02 -0.10 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.05 -0.13 0.00 -0.14 0.05 -0.00 0.09 0.05 -0.00 -0.05 -0.02 0.00 -0.02 0.01 -0.00 0.56 -0.07 0.00 0.30 0.23 -0.00 -0.00 0.04 0.03 -0.03 -0.05 -0.00 -0.01 0.04 -0.02 -0.03 -0.02 -0.02 0.01 0.05 0.00 -0.03 -0.02 0.02 0.32 0.26 -0.00 0.47 -0.07 0.00 0.14 -0.03 0.00 -0.15 0.01 -0.00 -0.03 0.02 0.00 -0.09 0.06 0.00 0.12 -0.04 -0.00 0.05 0.00 -0.00 0.00 -0.14 -0.00 0.09 -0.06 -0.00 0.01 0.12 0.00 0.05 -0.02 0.00 -0.07 -0.06 0.00 0.02 0.03 -0.00 -0.01 0.01 0.00 -0.01 0.08 -0.00 0.03 0.06 -0.00 0.02 -0.13 0.00 0.74 -0.02 0.00 -0.13 -0.20 -0.00 -0.24 0.04 -0.00 0.12 0.17 -0.00 -0.01 0.10 0.06 -0.06 -0.14 -0.01 -0.02 0.10 -0.05 -0.00 -0.04 -0.02 0.00 0.06 0.00 -0.00 -0.04 0.02 -0.10 0.00 -0.00 -0.07 0.09 -0.00 -0.11 0.25 -0.00 0.13 0.01 -0.00 -0.24 0.04 0.00 -0.14 0.08 0.00 0.02 -0.03 -0.00 -0.05 -0.04 0.00 0.31 -0.15 -0.00 0.31 0.06 -0.00 -0.18 -0.05 0.00 -0.07 0.00 -0.00 0.00 0.04 -0.00 -0.03 0.01 0.00 -0.02 -0.02 -0.00 0.06 -0.00 0.00 0.08 -0.05 0.00 -0.06 0.07 -0.00 -0.42 0.02 0.00 -0.08 0.27 0.00 0.12 -0.04 0.00 -0.10 -0.07 -0.00 0.06 0.13 0.09 -0.14 -0.21 -0.03 0.01 0.13 -0.08 -0.10 -0.13 -0.10 0.07 0.27 0.00 -0.10 -0.13 0.10 -0.02 -0.10 0.00 -0.12 -0.01 -0.00 0.01 -0.16 0.00 0.05 0.06 -0.00 0.07 0.09 0.00 -0.01 0.14 0.00 -0.07 -0.25 -0.00 0.02 -0.16 0.00 -0.04 -0.20 -0.00 -0.11 -0.19 -0.00 0.12 0.30 0.00 -0.08 0.08 -0.00 0.02 0.11 -0.00 0.02 0.03 -0.00 0.00 0.04 0.00 0.00 -0.12 0.00 0.07 -0.09 0.00 -0.06 0.18 -0.00 -0.34 0.07 0.00 -0.14 -0.39 -0.00 0.19 0.03 0.00 -0.13 -0.04 -0.00 -0.02 0.10 0.06 -0.06 -0.15 -0.00 -0.03 0.10 -0.05 0.10 0.06 0.06 -0.06 -0.17 -0.00 0.10 0.06 -0.06 0.14 0.02 0.00 -0.12 -0.06 0.00 0.08 -0.24 0.00 -0.13 0.02 -0.00 -0.01 -0.03 -0.00 -0.01 -0.05 -0.00 0.08 0.09 0.00 0.09 -0.21 0.00 -0.02 0.06 0.00 0.03 0.06 0.00 -0.03 -0.09 -0.00 -0.06 0.09 -0.00 -0.01 0.12 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.02 -0.12 0.00 0.09 -0.09 0.00 -0.06 0.18 -0.00 0.82 -0.01 0.00 0.04 0.09 0.00 0.08 0.07 -0.00 -0.13 0.01 -0.00 0.00 -0.03 -0.02 0.03 0.05 0.00 0.01 -0.03 0.02 -0.03 -0.02 -0.02 0.02 0.05 0.00 -0.03 -0.02 0.02 0.13 0.04 0.00 -0.16 -0.05 -0.00 0.06 -0.20 0.00 -0.01 0.02 -0.00 -0.05 0.01 0.00 -0.04 0.03 0.00 0.06 -0.03 -0.00 -0.18 -0.08 0.00 0.04 -0.03 -0.00 0.04 -0.00 -0.00 -0.02 0.01 0.00 0.31 0.03 0.00 0.23 0.14 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.25 -0.15 0.00 -0.27 -0.00 -0.00 0.13 0.03 0.00 0.11 0.01 -0.00 -0.02 0.01 0.00 -0.44 0.19 -0.00 -0.16 -0.29 0.00 0.01 0.02 0.01 -0.02 -0.03 -0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.03 0.00 -0.01 -0.01 0.01 0.16 0.31 -0.00 0.30 -0.12 0.00 0.13 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 -0.01 -0.00 -0.01 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.05 -0.07 0.06 -0.03 -0.00 -0.00 0.05 0.08 0.28 0.23 -0.51 -0.42 0.12 0.00 0.28 0.23 0.51 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.04 -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 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 0.36 -0.45 0.40 -0.21 -0.03 -0.03 0.35 0.56 -0.04 -0.04 0.08 0.06 -0.02 -0.00 -0.04 -0.03 -0.08 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.09 -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 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.33 -0.28 0.56 -0.00 0.00 -0.02 0.33 0.27 0.56 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 -0.00 -0.00 -0.00 -0.00 0.08 -0.46 0.54 -0.10 0.05 -0.01 -0.03 0.38 0.57 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -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 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.23 0.30 0.79 -0.40 -0.06 -0.00 -0.13 -0.22 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 -0.02 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 0.12 0.12 -0.25 0.86 -0.25 -0.00 0.12 0.12 0.25 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.03 -0.00 -0.00 -0.02 0.00 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.15 0.75 -0.01 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 0.39 -0.36 0.01 0.05 0.23 -0.00 -0.25 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 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 -0.01 -0.07 0.00 0.03 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.08 -0.40 0.01 0.05 -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 0.01 -0.01 0.00 0.15 0.77 -0.01 -0.42 -0.14 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.04 -0.00 0.01 0.04 -0.00 0.03 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.09 -0.45 0.01 -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 0.51 -0.46 0.01 -0.08 -0.43 0.01 -0.33 -0.11 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.00 -0.00 -0.03 0.00 -0.07 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.17 0.00 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 0.36 -0.34 0.01 0.06 0.33 -0.00 0.74 0.25 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.08 0.03 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 0.93 -0.36 -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 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.73 -0.67 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 -0.01 0.01 -0.00 -0.02 -0.08 0.00 -0.01 -0.00 0.00 -0.00 -0.07 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 1.00 -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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 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 7 7 7 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 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 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 199.11095 1319.42143 5614.55688 6911.46063 1.0 4.0E-5 8.0E-5 -4.0E-5 1.0 -5.0E-5 -8.0E-5 5.0E-5 1.0 asymmetric 1 0.06565 0.01543 0.01253 1.36783 0.32144 0.26112 599753.4 17.18 59.14 79.78 122.35 146.26 241.32 252.76 310.67 363.01 365.05 387.10 482.17 600.38 671.31 741.10 790.26 809.44 813.23 825.63 897.93 911.61 942.23 1011.32 1066.39 1099.34 1152.33 1205.25 1213.35 1217.75 1311.21 1399.44 1417.44 1418.09 1439.50 1451.20 1456.32 1499.93 1511.14 1515.45 1525.87 1567.16 1612.64 1699.31 1729.50 1742.38 1789.51 1830.97 1906.19 1953.58 1960.00 1997.27 2015.72 2028.93 2095.35 2106.06 2106.45 2115.11 2121.01 2142.92 2192.30 2245.74 2282.73 2317.79 2345.66 2359.60 4359.71 4360.98 4439.25 4442.97 4486.23 4488.58 4543.51 4553.65 4567.32 4588.03 4606.20 4662.49 5163.50 0.228434 0.242019 0.242963 0.185731 -629.366179 -629.352594 -629.351650 -629.408882 151.869 51.324 120.455 0.000 0.000 0.000 0.889 2.981 41.771 0.889 2.981 32.304 150.092 45.362 46.380 1 0.593 1.987 7.659 2 0.594 1.981 5.205 3 0.596 1.975 4.613 4 0.601 1.960 3.771 5 0.604 1.948 3.422 6 0.624 1.882 2.461 7 0.628 1.872 2.374 8 0.645 1.817 1.993 9 0.664 1.759 1.714 10 0.665 1.757 1.705 11 0.673 1.730 1.602 12 0.716 1.605 1.235 13 0.780 1.433 0.901 14 0.824 1.324 0.747 15 0.870 1.217 0.621 16 0.905 1.141 0.546 17 0.918 1.112 0.519 18 0.921 1.106 0.514 19 0.930 1.088 0.497 0.371218e-85 -85.430371 -196.710698 0.438423e+20 19.641894 45.227131 0.131236e-99 -99.881947 -229.986683 1 0.173571e+02 1.239478 2.854003 2 0.503357e+01 0.701876 1.616130 3 0.372589e+01 0.571230 1.315305 4 0.241987e+01 0.383793 0.883715 5 0.201814e+01 0.304951 0.702176 6 0.120238e+01 0.080043 0.184305 7 0.114499e+01 0.058802 0.135396 8 0.917616e+00 -0.037339 -0.085976 9 0.772700e+00 -0.111989 -0.257864 10 0.767861e+00 -0.114717 -0.264146 11 0.718660e+00 -0.143477 -0.330367 12 0.555778e+00 -0.255099 -0.587386 13 0.421659e+00 -0.375038 -0.863557 14 0.362549e+00 -0.440633 -1.014596 15 0.314779e+00 -0.501995 -1.155885 16 0.285919e+00 -0.543756 -1.252045 17 0.275564e+00 -0.559777 -1.288935 18 0.273575e+00 -0.562923 -1.296179 19 0.267183e+00 -0.573192 -1.319823 0.154995e+06 5.190317 11.951146 1 0.178643e+02 1.251986 2.882805 2 0.555835e+01 0.744946 1.715301 3 0.425929e+01 0.629337 1.449102 4 0.297099e+01 0.472901 1.088895 5 0.257915e+01 0.411477 0.947462 6 0.180220e+01 0.255803 0.589008 7 0.174940e+01 0.242889 0.559273 8 0.154500e+01 0.188928 0.435022 9 0.142036e+01 0.152399 0.350912 10 0.141630e+01 0.151156 0.348050 11 0.137548e+01 0.138455 0.318805 12 0.124759e+01 0.096072 0.221213 13 0.115406e+01 0.062229 0.143288 14 0.111761e+01 0.048290 0.111192 15 0.109083e+01 0.037759 0.086943 16 0.107598e+01 0.031803 0.073229 17 0.107091e+01 0.029752 0.068507 18 0.106995e+01 0.029364 0.067612 19 0.106691e+01 0.028128 0.064766 0.100000e+01 0.000000 0.000000 0.110432e+09 8.043097 18.519914 0.256142e+07 6.408480 14.756071 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7104 0.0843 -0.0063 2.7117 -71.3328 -79.4665 -94.1943 -5.0324 0.0880 -0.0918 10.3317 2.1980 -12.5297 -5.0324 0.0880 -0.0918 -44.3681 5.6193 -0.1706 1.8854 -2.2900 0.1864 -15.5229 -0.7102 0.1154 -0.6492 -3931.7626 -1082.0559 -121.7182 -0.2893 1.7355 -39.7533 -1.2897 0.9070 0.6593 -829.4789 -834.4804 -214.2080 -0.3600 0.0495 5.8259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -629.5946132 2.378E-9 3.223E-6 0.228434 0.242019 -629.3525941 -629.35165 -629.4088819 8.984368,0.3163155,-9.3006835,2.0926679,-0.2462582,-0.3651166 C01 [X(C12H13N3)] 1.0479121 -0.2002643 -0.0031638 -3.4515254 0.5319183 0.0197119 0.3154859 -0.522827 0.00119 0.0289179 0.0008381 -0.4083825 -2.1993625 0.0070464 0.0219501 0.7608959 -0.8972938 0.0117443 -0.0072165 0.0238025 -0.3950116 -1.8089602 0.0922105 0.0165919 -1.0625815 -0.8279361 0.035613 0.0693269 0.0193609 -0.3645163 3.8367722 -0.2106024 -0.0397111 0.7315889 0.6471821 -0.0230532 -0.0756047 -0.0110146 0.377673 1.9281442 -0.71321 0.0067199 -1.301325 0.5705922 0.0002439 0.034391 -0.008759 0.1183865 1.3710113 0.1857992 -0.019941 -0.1642218 1.3655234 -0.0631294 0.0028991 -0.0765676 0.1038758 1.2777333 -0.4100006 0.0011234 0.2453991 1.3251836 -0.0591693 -0.0327732 -0.0473163 0.0916391 -0.5134237 0.2347389 -0.0053983 0.0746392 -1.393833 0.0554295 0.003638 0.0502194 -0.1915745 -0.6047007 0.3157008 -0.0055957 -0.0678936 0.0059423 -0.0074767 0.0052795 -0.0107963 -0.2315538 -0.35202 -0.0091913 0.0026253 0.5167134 -0.2751748 -0.0018788 -0.0164758 0.0001997 -0.2106143 0.0610522 0.0744713 -0.0078294 0.2721929 -0.2610466 0.0159845 -0.0429441 0.0482106 0.0383713 0.1299887 0.0643373 -0.0044841 -0.1480745 -0.3260774 0.0183533 0.0059276 0.0159169 0.0413007 0.1944794 -0.1140955 0.0012266 -0.0526842 0.2383182 -0.0113448 0.0004015 -0.011495 -0.1816096 0.2671765 0.0734126 -0.0047017 -0.0901481 0.1436243 -0.0083905 -0.0008678 -0.009804 -0.1785883 -0.2856954 -0.0643293 0.0032487 0.0476345 -0.2403232 -0.0005149 -0.0011831 0.0008847 -0.2249306 0.1709559 0.0272839 0.0013036 0.0453157 0.2891445 0.0012761 -0.0055028 0.0025962 0.3463653 -0.0911348 -0.0283661 0.0058139 -0.0330485 0.1099161 0.0041968 0.0063903 0.0033274 0.1986357 0.0946361 0.0374254 -0.0008446 0.0191291 -0.1082806 0.0085482 -0.0008592 0.0086747 0.1946734 0.1678708 -0.0709807 0.0001049 -0.1043796 0.0997295 0.0040044 0.0011262 0.003969 0.1980396 0.0266216 0.0160559 -0.0704672 0.0215306 -0.0040905 -0.0823183 -0.0319671 -0.1278042 -0.0016004 -0.1481794 0.011362 0.0151033 -0.0790393 0.0366519 0.0105926 0.0261063 0.0005989 0.109664 0.0403821 0.0460886 0.0539286 0.0413842 0.0235429 0.0725443 0.0260853 0.1052 -0.0470563 0.0574434 -0.0131412 0.084855 -0.0122376 -0.0095277 -0.0567796 0.0672612 -0.1020608 -0.0202119 -0.1577216 -0.0660281 0.0068427 0.0188953 0.0478687 0.0025599 0.0029956 0.0035846 0.1111819 0.0532699 -0.0177127 -0.0857279 -0.0168286 0.0045454 0.0551375 -0.0683146 0.100323 -0.0295413 -0.0810831 -0.09372 0.0042229 -0.1085461 0.0526813 0.0042762 0.0042981 0.0045607 0.1808849 0.0980183 -0.0113425 0.0007882 0.0211053 -0.1310348 0.0083703 0.0004382 0.009026 0.1763771 -0.0817492 0.1048695 -0.0014599 0.1090981 0.0369991 0.0039908 -0.0017741 0.0043248 0.1981232 334.8689464|-21.6143237|256.0333158|-1.475657|-4.6506413|128.3941274 -0.000000579 0.000002317 0.000006948 -0.000002009 -0.000000818 -0.000000444 0.000003278 0.000001672 0.000001679 -0.000001669 -0.000003468 -0.000006809 0.000000538 0.000000242 -0.000002157 -0.000003386 -0.000002790 -0.000003240 -0.000003047 -0.000002356 0.000004745 0.000001198 -0.000005544 0.000000545 0.000000070 0.000003891 0.000000500 0.000001151 0.000002382 0.000000258 -0.000000224 -0.000001342 -0.000009038 0.000002614 -0.000003135 -0.000001621 -0.000000660 0.000006861 0.000000689 0.000003494 0.000004214 0.000000679 0.000000893 0.000004216 0.000000966 -0.000002140 0.000001082 -0.000000656 -0.000000352 -0.000004686 -0.000002111 -0.000002313 0.000003981 0.000000476 0.000002348 0.000001883 0.000000436 -0.000005489 -0.000004354 0.000002110 -0.000004036 -0.000005533 0.000002148 -0.000004778 -0.000005193 0.000002052 0.000003511 -0.000003238 -0.000000121 0.000002691 -0.000004695 -0.000000506 0.000003249 -0.000002122 -0.000000356 -0.000000551 0.000006091 0.000000974 0.000003885 0.000003919 0.000000844 0.000002314 0.000006522 0.000001009 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6902,-.8773,.0518;1.4415,-1.6846,.0564;1.072,.6784,-.0412;.6536,-.5896,.0204;-1.8342,-.0667,.0329;2.761,-1.4818,.0278;2.4009,.8771,-.0701;3.2939,-.1896,-.0372;-3.0747,-.7327,.0585;-1.8225,1.3365,-.0067;3.637,-2.6993,.0751;2.8613,2.3029,-.14;-4.2654,-.0179,.0446;-3.0279,2.0394,-.0204;-4.2539,1.3784,.0046;-.869,-1.8721,.0923;4.3634,-.0273,-.0612;-3.0961,-1.8181,.0893;-.8811,1.8617,-.0265;3.3682,-3.3888,-.7304;4.6929,-2.4405,-.017;3.4871,-3.2301,1.0206;2.4837,2.8607,.7226;3.9497,2.3765,-.159;2.4582,2.7828,-1.0371;-5.2071,-.5561,.0648;-2.998,3.1236,-.0512;-5.1831,1.9367,-.0066; Gaussian 16 12-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C12H13N3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6902,-.8773,.0518;1.4415,-1.6846,.0564;1.072,.6784,-.0412;.6536,-.5896,.0204;-1.8342,-.0667,.0329;2.761,-1.4818,.0278;2.4009,.8771,-.0701;3.2939,-.1896,-.0372;-3.0747,-.7327,.0585;-1.8225,1.3365,-.0067;3.637,-2.6993,.0751;2.8613,2.3029,-.14;-4.2654,-.0179,.0446;-3.0279,2.0394,-.0204;-4.2539,1.3784,.0046;-.869,-1.8721,.0923;4.3634,-.0273,-.0612;-3.0961,-1.8181,.0893;-.8811,1.8617,-.0265;3.3682,-3.3888,-.7304;4.6929,-2.4405,-.017;3.4871,-3.2301,1.0206;2.4837,2.8607,.7226;3.9497,2.3765,-.159;2.4582,2.7828,-1.0371;-5.2071,-.5561,.0648;-2.998,3.1236,-.0512;-5.1831,1.9367,-.0066; oldchk=/home/apulgar/almacen/pesticidas/D/pyrimethanil/gaussian/octanol/CONF2/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrimethanil CONF2 octanol 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 14 14 14 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 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 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 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 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 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 423 A 408 A 408 644 423 53 53 905.2227191057 28 28 28 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 -0.0203404997 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.279436 0.000000 2.352440 2.393686 0.000000 1.374642 1.349419 1.336655 0.000000 1.402194 3.653524 3.001080 2.542243 0.000000 3.503814 1.335319 2.742958 2.288426 4.808148 0.000000 3.556364 2.738387 1.344042 2.283079 4.340239 2.388186 0.000000 4.043994 2.382262 2.385473 2.671014 5.130064 1.399228 1.391541 0.000000 2.388858 4.615369 4.381308 3.731255 1.408202 5.883618 5.708791 6.392413 0.000000 2.487287 4.448043 2.968607 3.137256 1.403831 5.380791 4.248874 5.339317 2.419489 0.000000 4.695199 2.418730 4.242822 3.654319 6.071768 1.500656 3.786738 2.535483 6.993860 6.789787 0.000000 4.771165 4.237343 2.418841 3.642338 5.262430 3.789765 1.499981 2.531928 6.670156 4.784407 5.066584 0.000000 3.677081 5.945326 5.383328 4.952259 2.431760 7.177323 6.727166 7.561747 1.388921 2.793724 8.345014 7.497434 0.000000 3.738580 5.818017 4.319931 4.524068 2.421427 6.775857 5.552094 6.703300 2.773630 1.395376 8.178330 5.896359 2.401701 0.000000 4.217866 6.467005 5.371892 5.287490 2.818531 7.575624 6.674122 7.709097 2.418767 2.431751 8.882513 7.176527 1.396941 1.393052 0.000000 1.011565 2.318328 3.207810 1.992050 2.048088 3.651465 4.275121 4.491889 2.482813 3.348789 4.581304 5.603586 3.869914 4.469150 4.693744 0.000000 5.125861 3.361309 3.366305 3.753055 6.198470 2.165948 2.160859 1.082041 7.472440 6.334766 2.772369 2.773508 8.629527 7.674932 8.731486 5.550230 0.000000 2.583539 4.539620 4.860229 3.946405 2.159351 5.867023 6.124231 6.595418 1.085981 3.403316 6.790495 7.247480 2.147091 3.859607 3.400770 2.227741 7.672917 0.000000 2.746763 4.240009 2.283647 2.892543 2.151908 4.944374 3.426838 4.651773 3.398554 1.078208 6.420783 3.770075 3.871929 2.154150 3.407403 3.735728 5.574464 4.296547 0.000000 4.836322 2.689888 4.721195 3.970873 6.219633 2.140160 4.423732 3.274254 7.013379 7.056657 1.093842 5.744709 8.380680 8.418991 9.020144 4.575015 3.569077 6.702656 6.791179 0.000000 5.605938 3.338976 4.779058 4.443310 6.945573 2.157214 4.032675 2.650295 7.953482 7.531113 1.091084 5.086273 9.280370 8.926411 9.727829 5.591951 2.436033 7.814551 7.041251 1.778524 0.000000 4.891271 2.739166 4.715566 4.000139 6.268922 2.137658 4.386158 3.225001 7.086586 7.078285 1.094606 5.687971 8.448265 8.443745 9.066109 4.656353 3.492329 6.797028 6.790036 1.762161 1.775959 0.000000 4.949363 4.710631 2.709032 3.968254 5.262089 4.406472 2.137770 3.246304 6.652005 4.625855 5.715174 1.094384 7.368642 5.621760 6.935982 5.834137 3.533883 7.309285 3.588995 6.476901 5.790587 6.180123 0.000000 5.670997 4.778099 3.343472 4.437810 6.281680 4.041578 2.157515 2.651428 7.684819 5.867157 5.090823 1.090999 8.559393 6.987116 8.265720 6.429110 2.441092 8.203589 4.859956 5.822700 4.876097 5.747998 1.777847 0.000000 4.949172 4.710302 2.709634 3.968380 5.262071 4.405912 2.137771 3.245527 6.646228 4.634506 5.716603 1.094387 7.363552 5.628879 6.936176 5.832133 3.532483 7.299787 3.608457 6.245848 5.772098 6.437969 1.761615 1.777825 0.000000 4.528343 6.743693 6.400170 5.861027 3.408387 8.021785 7.743038 8.509535 2.139760 3.878461 9.100096 8.562480 1.084803 3.390086 2.157432 4.533439 9.585975 2.459621 4.956668 9.065998 10.078132 9.146254 8.441312 9.617560 8.433264 0.000000 4.619943 6.545209 4.748075 5.208462 3.397008 7.374431 5.847741 7.111005 3.858679 2.139489 8.828693 5.917228 3.388920 1.085093 2.150848 5.432368 8.007448 4.944659 2.464619 9.132458 9.492712 9.141980 5.542282 6.988602 5.555100 4.293467 0.000000 5.301671 7.549987 6.380439 6.360048 3.902565 8.648419 7.657921 8.739639 3.402276 3.413681 9.964564 8.053834 2.159909 2.157633 1.084038 5.755698 9.746567 4.296874 4.302648 10.099943 10.802562 10.145109 7.756562 9.144600 7.756757 2.493947 2.486984 0.000000 C12H13N3 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.51,-1.0272,-.0034;-1.7465,-1.3502,-.0033;-.8706,.8775,.0035;-.7388,-.4526,-.0013;1.8032,-.4852,-.0022;-2.99,-.8637,-.0002;-2.1243,1.362,.0069;-3.2284,.515,.0054;2.8685,-1.406,.0153;2.0979,.8872,-.0197;-4.1104,-1.8621,-.0098;-2.2628,2.8556,.013;4.1865,-.9678,.0159;3.4275,1.3105,-.0186;4.4798,.3979,-.0008;.4675,-2.0379,-.0013;-4.2368,.9074,.0089;2.6527,-2.4702,.0287;1.2936,1.6052,-.0334;-4.0017,-2.5589,.8264;-5.0848,-1.3758,.058;-4.0762,-2.4523,-.931;-1.7691,3.2806,-.8664;-3.3089,3.1652,.0147;-1.7683,3.2736,.8952;4.9881,-1.6986,.0299;3.6348,2.3756,-.032;5.5083,.7403,.0001; 1.3678277 0.3214397 0.2611230 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= 408 RedAO= T EigKep= 1.61D-06 NBF= 408 NBsUse= 407 1.00D-06 EigRej= 8.96D-07 NBFU= 407 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= 421 421 421 421 421 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -629.594613155996 -629.594613156 1 6.267629154656e+02 -3.273805436212e+03 1.112249865023e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324254792 LenY= 11324075422 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. PT120.300S 2023-01-12T00:33:31.000 -14.34913 -14.31012 -14.30744 -10.28050 -10.22990 -10.22956 -10.22522 -10.17513 -10.17376 -10.17371 -10.16993 -10.16756 -10.16737 -10.16450 -10.16414 -1.01130 -0.93910 -0.89772 -0.85230 -0.80026 -0.75008 -0.74708 -0.73724 -0.70345 -0.65612 -0.62512 -0.60149 -0.58834 -0.54116 -0.53207 -0.50712 -0.48746 -0.47119 -0.46042 -0.44300 -0.43535 -0.42108 -0.42066 -0.41593 -0.41182 -0.40070 -0.39141 -0.37960 -0.37547 -0.36540 -0.34604 -0.33183 -0.31298 -0.30175 -0.27165 -0.25874 -0.25730 -0.21179 -0.04191 -0.02740 -0.01464 0.00360 0.01534 0.01626 0.02025 0.03031 0.03548 0.04090 0.04433 0.05068 0.05240 0.05928 0.06309 0.06923 0.07523 0.07673 0.07946 0.08248 0.09075 0.09624 0.10512 0.10934 0.11146 0.11608 0.12144 0.12864 0.13078 0.13252 0.13759 0.13909 0.14138 0.15323 0.15361 0.16247 0.16840 0.17409 0.17678 0.17722 0.17889 0.18350 0.19259 0.19330 0.19687 0.20189 0.20463 0.20789 0.21604 0.21687 0.21729 0.22253 0.22675 0.22868 0.23429 0.23579 0.24093 0.24212 0.24402 0.24828 0.25380 0.25569 0.26236 0.26568 0.26711 0.27460 0.27746 0.28170 0.28723 0.28988 0.29292 0.30205 0.31260 0.31641 0.32512 0.32951 0.33530 0.34274 0.34618 0.34899 0.35621 0.36323 0.37760 0.38801 0.39172 0.40545 0.41327 0.41555 0.43857 0.44411 0.45009 0.47617 0.48130 0.48609 0.49753 0.52921 0.53310 0.53764 0.54230 0.54816 0.55287 0.56672 0.57105 0.57363 0.57748 0.58235 0.59116 0.59606 0.60668 0.60790 0.61010 0.62210 0.62736 0.63715 0.64263 0.64727 0.64964 0.66536 0.67120 0.69300 0.69605 0.69806 0.71040 0.71140 0.71256 0.73124 0.74041 0.74401 0.75371 0.76150 0.77295 0.80132 0.81181 0.81369 0.82582 0.82953 0.84012 0.84860 0.86289 0.86935 0.87464 0.88343 0.89255 0.90527 0.90700 0.92004 0.93103 0.93345 0.93492 0.95964 0.97072 0.97870 0.98533 0.99783 1.00245 1.01291 1.02093 1.02699 1.03795 1.06018 1.07492 1.08243 1.08756 1.10571 1.11901 1.12079 1.13474 1.16004 1.16785 1.20472 1.20681 1.23849 1.24700 1.25731 1.32423 1.34292 1.37209 1.37267 1.38421 1.40212 1.41423 1.45916 1.46333 1.48457 1.49926 1.51101 1.51316 1.52381 1.53602 1.55525 1.56024 1.56243 1.56431 1.56805 1.57050 1.57504 1.59475 1.61561 1.62136 1.63082 1.64836 1.66047 1.66788 1.66995 1.69668 1.70021 1.72959 1.73552 1.74671 1.76111 1.78459 1.78600 1.79081 1.81585 1.82661 1.83402 1.83633 1.85386 1.87141 1.89654 1.92083 1.92797 1.93332 1.94772 1.95898 1.96650 1.97007 1.98361 2.00874 2.01000 2.02618 2.04553 2.06216 2.06666 2.07090 2.08448 2.15923 2.16479 2.17098 2.17783 2.21222 2.21562 2.23321 2.26193 2.29815 2.30712 2.33161 2.35348 2.35691 2.40001 2.40146 2.40712 2.42032 2.43780 2.44148 2.46018 2.47785 2.48827 2.51043 2.52544 2.52766 2.54592 2.56620 2.58067 2.60164 2.62322 2.63109 2.64102 2.64654 2.66742 2.67692 2.68722 2.70492 2.72818 2.73107 2.74748 2.75441 2.76793 2.77002 2.78241 2.78763 2.79344 2.79820 2.81112 2.83222 2.84473 2.85679 2.88044 2.90448 2.90988 2.91107 2.94482 2.95496 2.95819 2.98167 3.00616 3.01469 3.02768 3.06757 3.08049 3.11755 3.19816 3.21927 3.27738 3.29502 3.35023 3.37671 3.42705 3.45620 3.50988 3.52283 3.54355 3.56620 3.64908 3.69699 3.72049 3.79675 3.79825 3.82656 3.83902 3.90340 3.91272 3.93646 3.94033 3.95468 3.99145 4.02228 4.06008 4.16040 4.19567 4.25277 4.37696 4.44156 4.54886 4.77855 4.85538 4.94350 5.32964 5.34230 23.64290 23.76117 23.89303 23.92093 23.95832 23.96354 23.96899 24.02218 24.06664 24.10529 24.11090 24.19838 35.60700 35.70871 35.72593 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 N N N 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 -0.251127 -0.105094 -0.202122 -0.240517 -0.409712 0.571151 0.747763 -0.879761 -0.334966 0.723570 -0.435725 -0.520801 -0.414525 -0.596698 -0.007808 0.357728 0.156688 0.147632 0.192392 0.172008 0.164882 0.177103 0.177765 0.164660 0.178285 0.158169 0.155168 0.153893 -0.00000 -2.7104 0.0843 -0.0063 2.7117 -71.3328 -79.4665 -94.1943 -5.0324 0.0880 -0.0918 10.3317 2.1980 -12.5297 -5.0324 0.0880 -0.0918 -44.3681 5.6193 -0.1706 1.8854 -2.2900 0.1864 -15.5229 -0.7102 0.1154 -0.6492 -3931.7625 -1082.0559 -121.7182 -0.2893 1.7355 -39.7532 -1.2897 0.9070 0.6593 -829.4789 -834.4804 -214.2080 -0.3600 0.0495 5.8259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-01-12T00:00:00.000 0 Wavefunction pyrimethanil CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-629.5946132 RMSD=3.744e-09 Dipole=1.0479121,-0.200263,-0.003164 Quadrupole=8.9843734,0.3163118,-9.3006852,2.0926692,-0.2462581,-0.3651167 PG=C01 [X(C12H13N3)] 0 -0.6902026518 -0.8772682801 0.0517618436 0 1.441470625 -1.6845953075 0.0563680702 0 1.0719751722 0.6783876563 -0.04117808 0 0.653641998 -0.5896230292 0.0204096943 0 -1.8342029541 -0.0666795989 0.0328676361 0 2.7609870241 -1.4817746316 0.0277864855 0 2.4009339579 0.8770827342 -0.0701195406 0 3.2939089971 -0.1896410625 -0.0372005207 0 -3.074673631 -0.732718439 0.0585364672 0 -1.8225475163 1.3365467864 -0.0066571157 0 3.6369871564 -2.6992935208 0.0751101684 0 2.8613455701 2.3029462143 -0.1399508959 0 -4.2654448667 -0.0178966893 0.0446051907 0 -3.0279065564 2.0393941149 -0.0203785244 0 -4.2539118439 1.3784250786 0.0046390913 0 -0.8689837565 -1.8720834373 0.092316918 0 4.3634277986 -0.0272677929 -0.0612353963 0 -3.0960677681 -1.818051313 0.0893399728 0 -0.8811038375 1.8617352664 -0.0264967496 0 3.3681705446 -3.3888221602 -0.7303578067 0 4.6929271349 -2.440508767 -0.0170079629 0 3.4871290002 -3.2300925487 1.0206035963 0 2.4836844442 2.8607351695 0.7225568047 0 3.9496951786 2.3765211451 -0.1589698495 0 2.4582439624 2.7827680278 -1.0371484525 0 -5.207121109 -0.5560746856 0.0647786322 0 -2.9980206265 3.1236380233 -0.0511889663 0 -5.1830520923 1.9367352233 -0.0065680455 Gaussian 16 12-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C12H13N3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6902,-.8773,.0518;1.4415,-1.6846,.0564;1.072,.6784,-.0412;.6536,-.5896,.0204;-1.8342,-.0667,.0329;2.761,-1.4818,.0278;2.4009,.8771,-.0701;3.2939,-.1896,-.0372;-3.0747,-.7327,.0585;-1.8225,1.3365,-.0067;3.637,-2.6993,.0751;2.8613,2.3029,-.14;-4.2654,-.0179,.0446;-3.0279,2.0394,-.0204;-4.2539,1.3784,.0046;-.869,-1.8721,.0923;4.3634,-.0273,-.0612;-3.0961,-1.8181,.0893;-.8811,1.8617,-.0265;3.3682,-3.3888,-.7304;4.6929,-2.4405,-.017;3.4871,-3.2301,1.0206;2.4837,2.8607,.7226;3.9497,2.3765,-.159;2.4582,2.7828,-1.0371;-5.2071,-.5561,.0648;-2.998,3.1236,-.0512;-5.1831,1.9367,-.0066; oldchk=/home/apulgar/almacen/pesticidas/D/pyrimethanil/gaussian/octanol/CONF2/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 pyrimethanil CONF2 octanol 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 14 14 14 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 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 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 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 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 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 423 A 408 A 408 644 423 53 53 905.2227191057 28 28 28 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 -0.0203404997 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.279436 0.000000 2.352440 2.393686 0.000000 1.374642 1.349419 1.336655 0.000000 1.402194 3.653524 3.001080 2.542243 0.000000 3.503814 1.335319 2.742958 2.288426 4.808148 0.000000 3.556364 2.738387 1.344042 2.283079 4.340239 2.388186 0.000000 4.043994 2.382262 2.385473 2.671014 5.130064 1.399228 1.391541 0.000000 2.388858 4.615369 4.381308 3.731255 1.408202 5.883618 5.708791 6.392413 0.000000 2.487287 4.448043 2.968607 3.137256 1.403831 5.380791 4.248874 5.339317 2.419489 0.000000 4.695199 2.418730 4.242822 3.654319 6.071768 1.500656 3.786738 2.535483 6.993860 6.789787 0.000000 4.771165 4.237343 2.418841 3.642338 5.262430 3.789765 1.499981 2.531928 6.670156 4.784407 5.066584 0.000000 3.677081 5.945326 5.383328 4.952259 2.431760 7.177323 6.727166 7.561747 1.388921 2.793724 8.345014 7.497434 0.000000 3.738580 5.818017 4.319931 4.524068 2.421427 6.775857 5.552094 6.703300 2.773630 1.395376 8.178330 5.896359 2.401701 0.000000 4.217866 6.467005 5.371892 5.287490 2.818531 7.575624 6.674122 7.709097 2.418767 2.431751 8.882513 7.176527 1.396941 1.393052 0.000000 1.011565 2.318328 3.207810 1.992050 2.048088 3.651465 4.275121 4.491889 2.482813 3.348789 4.581304 5.603586 3.869914 4.469150 4.693744 0.000000 5.125861 3.361309 3.366305 3.753055 6.198470 2.165948 2.160859 1.082041 7.472440 6.334766 2.772369 2.773508 8.629527 7.674932 8.731486 5.550230 0.000000 2.583539 4.539620 4.860229 3.946405 2.159351 5.867023 6.124231 6.595418 1.085981 3.403316 6.790495 7.247480 2.147091 3.859607 3.400770 2.227741 7.672917 0.000000 2.746763 4.240009 2.283647 2.892543 2.151908 4.944374 3.426838 4.651773 3.398554 1.078208 6.420783 3.770075 3.871929 2.154150 3.407403 3.735728 5.574464 4.296547 0.000000 4.836322 2.689888 4.721195 3.970873 6.219633 2.140160 4.423732 3.274254 7.013379 7.056657 1.093842 5.744709 8.380680 8.418991 9.020144 4.575015 3.569077 6.702656 6.791179 0.000000 5.605938 3.338976 4.779058 4.443310 6.945573 2.157214 4.032675 2.650295 7.953482 7.531113 1.091084 5.086273 9.280370 8.926411 9.727829 5.591951 2.436033 7.814551 7.041251 1.778524 0.000000 4.891271 2.739166 4.715566 4.000139 6.268922 2.137658 4.386158 3.225001 7.086586 7.078285 1.094606 5.687971 8.448265 8.443745 9.066109 4.656353 3.492329 6.797028 6.790036 1.762161 1.775959 0.000000 4.949363 4.710631 2.709032 3.968254 5.262089 4.406472 2.137770 3.246304 6.652005 4.625855 5.715174 1.094384 7.368642 5.621760 6.935982 5.834137 3.533883 7.309285 3.588995 6.476901 5.790587 6.180123 0.000000 5.670997 4.778099 3.343472 4.437810 6.281680 4.041578 2.157515 2.651428 7.684819 5.867157 5.090823 1.090999 8.559393 6.987116 8.265720 6.429110 2.441092 8.203589 4.859956 5.822700 4.876097 5.747998 1.777847 0.000000 4.949172 4.710302 2.709634 3.968380 5.262071 4.405912 2.137771 3.245527 6.646228 4.634506 5.716603 1.094387 7.363552 5.628879 6.936176 5.832133 3.532483 7.299787 3.608457 6.245848 5.772098 6.437969 1.761615 1.777825 0.000000 4.528343 6.743693 6.400170 5.861027 3.408387 8.021785 7.743038 8.509535 2.139760 3.878461 9.100096 8.562480 1.084803 3.390086 2.157432 4.533439 9.585975 2.459621 4.956668 9.065998 10.078132 9.146254 8.441312 9.617560 8.433264 0.000000 4.619943 6.545209 4.748075 5.208462 3.397008 7.374431 5.847741 7.111005 3.858679 2.139489 8.828693 5.917228 3.388920 1.085093 2.150848 5.432368 8.007448 4.944659 2.464619 9.132458 9.492712 9.141980 5.542282 6.988602 5.555100 4.293467 0.000000 5.301671 7.549987 6.380439 6.360048 3.902565 8.648419 7.657921 8.739639 3.402276 3.413681 9.964564 8.053834 2.159909 2.157633 1.084038 5.755698 9.746567 4.296874 4.302648 10.099943 10.802562 10.145109 7.756562 9.144600 7.756757 2.493947 2.486984 0.000000 C12H13N3 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.51,-1.0272,-.0034;-1.7465,-1.3502,-.0033;-.8706,.8775,.0035;-.7388,-.4526,-.0013;1.8032,-.4852,-.0022;-2.99,-.8637,-.0002;-2.1243,1.362,.0069;-3.2284,.515,.0054;2.8685,-1.406,.0153;2.0979,.8872,-.0197;-4.1104,-1.8621,-.0098;-2.2628,2.8556,.013;4.1865,-.9678,.0159;3.4275,1.3105,-.0186;4.4798,.3979,-.0008;.4675,-2.0379,-.0013;-4.2368,.9074,.0089;2.6527,-2.4702,.0287;1.2936,1.6052,-.0334;-4.0017,-2.5589,.8264;-5.0848,-1.3758,.058;-4.0762,-2.4523,-.931;-1.7691,3.2806,-.8664;-3.3089,3.1652,.0147;-1.7683,3.2736,.8952;4.9881,-1.6986,.0299;3.6348,2.3756,-.032;5.5083,.7403,.0001; 1.3678277 0.3214397 0.2611230 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= 408 RedAO= T EigKep= 1.61D-06 NBF= 408 NBsUse= 407 1.00D-06 EigRej= 8.96D-07 NBFU= 407 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= 421 421 421 421 421 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -629.594613155996 -629.594613156 1 6.267629154657e+02 -3.273805436212e+03 1.112249865023e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324254792 LenY= 11324075422 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 3.9469 314.13 0.0375 0.000 53 54 0.70154 -629.449567276 2 Singlet-A 4.4642 277.73 0.8147 0.000 53 55 0.69748 3 Singlet-A 4.5566 272.10 0.0058 0.000 52 54 0.69836 4 Singlet-A 4.6333 267.59 0.0515 0.000 51 55 -0.20491 53 56 0.66370 5 Singlet-A 5.1193 242.19 0.0001 0.000 52 55 0.68137 52 59 0.15217 6 Singlet-A 5.1381 241.31 0.0001 0.000 53 57 0.68381 53 58 0.11165 7 Singlet-A 5.3736 230.73 0.0596 0.000 51 54 0.69687 8 Singlet-A 5.5453 223.59 0.0000 0.000 53 57 -0.10741 53 58 0.68637 9 Singlet-A 5.5941 221.63 0.1289 0.000 49 55 0.19522 50 54 0.66267 10 Singlet-A 5.6402 219.82 0.0117 0.000 50 55 -0.11371 50 56 -0.12944 51 55 -0.36448 51 56 -0.17485 53 56 -0.13407 53 59 0.51803 PT4693.800S 2023-01-12T00:43:29.000 -14.34913 -14.31012 -14.30744 -10.28050 -10.22990 -10.22956 -10.22522 -10.17513 -10.17376 -10.17371 -10.16993 -10.16756 -10.16737 -10.16450 -10.16414 -1.01130 -0.93910 -0.89772 -0.85230 -0.80026 -0.75008 -0.74708 -0.73724 -0.70345 -0.65612 -0.62512 -0.60149 -0.58834 -0.54116 -0.53207 -0.50712 -0.48746 -0.47119 -0.46042 -0.44300 -0.43535 -0.42108 -0.42066 -0.41593 -0.41182 -0.40070 -0.39141 -0.37960 -0.37547 -0.36540 -0.34604 -0.33183 -0.31298 -0.30175 -0.27165 -0.25874 -0.25730 -0.21179 -0.04191 -0.02740 -0.01464 0.00360 0.01534 0.01626 0.02025 0.03031 0.03548 0.04090 0.04433 0.05068 0.05240 0.05928 0.06309 0.06923 0.07523 0.07673 0.07946 0.08248 0.09075 0.09624 0.10512 0.10934 0.11146 0.11608 0.12144 0.12864 0.13078 0.13252 0.13759 0.13909 0.14138 0.15323 0.15361 0.16247 0.16840 0.17409 0.17678 0.17722 0.17889 0.18350 0.19259 0.19330 0.19687 0.20189 0.20463 0.20789 0.21604 0.21687 0.21729 0.22253 0.22675 0.22868 0.23429 0.23579 0.24093 0.24212 0.24402 0.24828 0.25380 0.25569 0.26236 0.26568 0.26711 0.27460 0.27746 0.28170 0.28723 0.28988 0.29292 0.30205 0.31260 0.31641 0.32512 0.32951 0.33530 0.34274 0.34618 0.34899 0.35621 0.36323 0.37760 0.38801 0.39172 0.40545 0.41327 0.41555 0.43857 0.44411 0.45009 0.47617 0.48130 0.48609 0.49753 0.52921 0.53310 0.53764 0.54230 0.54816 0.55287 0.56672 0.57105 0.57363 0.57748 0.58235 0.59116 0.59606 0.60668 0.60790 0.61010 0.62210 0.62736 0.63715 0.64263 0.64727 0.64964 0.66536 0.67120 0.69300 0.69605 0.69806 0.71040 0.71140 0.71256 0.73124 0.74041 0.74401 0.75371 0.76150 0.77295 0.80132 0.81181 0.81369 0.82582 0.82953 0.84012 0.84860 0.86289 0.86935 0.87464 0.88343 0.89255 0.90527 0.90700 0.92004 0.93103 0.93345 0.93492 0.95964 0.97072 0.97870 0.98533 0.99783 1.00245 1.01291 1.02093 1.02699 1.03795 1.06018 1.07492 1.08243 1.08756 1.10571 1.11901 1.12079 1.13474 1.16004 1.16785 1.20472 1.20681 1.23849 1.24700 1.25731 1.32423 1.34292 1.37209 1.37267 1.38421 1.40212 1.41423 1.45916 1.46333 1.48457 1.49926 1.51101 1.51316 1.52381 1.53602 1.55525 1.56024 1.56243 1.56431 1.56805 1.57050 1.57504 1.59475 1.61561 1.62136 1.63082 1.64836 1.66047 1.66788 1.66995 1.69668 1.70021 1.72959 1.73552 1.74671 1.76111 1.78459 1.78600 1.79081 1.81585 1.82661 1.83402 1.83633 1.85386 1.87141 1.89654 1.92083 1.92797 1.93332 1.94772 1.95898 1.96650 1.97007 1.98361 2.00874 2.01000 2.02618 2.04553 2.06216 2.06666 2.07090 2.08448 2.15923 2.16479 2.17098 2.17783 2.21222 2.21562 2.23321 2.26193 2.29815 2.30712 2.33161 2.35348 2.35691 2.40001 2.40146 2.40712 2.42032 2.43780 2.44148 2.46018 2.47785 2.48827 2.51043 2.52544 2.52766 2.54592 2.56620 2.58067 2.60164 2.62322 2.63109 2.64102 2.64654 2.66742 2.67692 2.68722 2.70492 2.72818 2.73107 2.74748 2.75441 2.76793 2.77002 2.78241 2.78763 2.79344 2.79820 2.81112 2.83222 2.84473 2.85679 2.88044 2.90448 2.90988 2.91107 2.94482 2.95496 2.95819 2.98167 3.00616 3.01469 3.02768 3.06757 3.08049 3.11755 3.19816 3.21927 3.27738 3.29502 3.35023 3.37671 3.42705 3.45620 3.50988 3.52283 3.54355 3.56620 3.64908 3.69699 3.72049 3.79675 3.79825 3.82656 3.83902 3.90340 3.91272 3.93646 3.94033 3.95468 3.99145 4.02228 4.06008 4.16040 4.19567 4.25277 4.37696 4.44156 4.54886 4.77855 4.85538 4.94350 5.32964 5.34230 23.64290 23.76117 23.89303 23.92093 23.95832 23.96354 23.96899 24.02218 24.06664 24.10529 24.11090 24.19838 35.60700 35.70871 35.72593 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 N N N 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 -0.251127 -0.105094 -0.202122 -0.240517 -0.409712 0.571151 0.747763 -0.879761 -0.334966 0.723570 -0.435725 -0.520801 -0.414525 -0.596698 -0.007808 0.357728 0.156688 0.147632 0.192392 0.172008 0.164882 0.177103 0.177765 0.164660 0.178285 0.158169 0.155168 0.153893 -0.00000 -2.7104 0.0843 -0.0063 2.7117 -71.3328 -79.4665 -94.1943 -5.0324 0.0880 -0.0918 10.3317 2.1980 -12.5297 -5.0324 0.0880 -0.0918 -44.3681 5.6193 -0.1706 1.8854 -2.2900 0.1864 -15.5229 -0.7102 0.1154 -0.6492 -3931.7625 -1082.0559 -121.7182 -0.2893 1.7355 -39.7532 -1.2897 0.9070 0.6593 -829.4789 -834.4804 -214.2080 -0.3600 0.0495 5.8259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-01-12T00:00:00.000 0 Electronic spectrum pyrimethanil CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-629.5946132 RMSD=3.858e-09 PG=C01 [X(C12H13N3)] 0 -0.6902026518 -0.8772682801 0.0517618436 0 1.441470625 -1.6845953075 0.0563680702 0 1.0719751722 0.6783876563 -0.04117808 0 0.653641998 -0.5896230292 0.0204096943 0 -1.8342029541 -0.0666795989 0.0328676361 0 2.7609870241 -1.4817746316 0.0277864855 0 2.4009339579 0.8770827342 -0.0701195406 0 3.2939089971 -0.1896410625 -0.0372005207 0 -3.074673631 -0.732718439 0.0585364672 0 -1.8225475163 1.3365467864 -0.0066571157 0 3.6369871564 -2.6992935208 0.0751101684 0 2.8613455701 2.3029462143 -0.1399508959 0 -4.2654448667 -0.0178966893 0.0446051907 0 -3.0279065564 2.0393941149 -0.0203785244 0 -4.2539118439 1.3784250786 0.0046390913 0 -0.8689837565 -1.8720834373 0.092316918 0 4.3634277986 -0.0272677929 -0.0612353963 0 -3.0960677681 -1.818051313 0.0893399728 0 -0.8811038375 1.8617352664 -0.0264967496 0 3.3681705446 -3.3888221602 -0.7303578067 0 4.6929271349 -2.440508767 -0.0170079629 0 3.4871290002 -3.2300925487 1.0206035963 0 2.4836844442 2.8607351695 0.7225568047 0 3.9496951786 2.3765211451 -0.1589698495 0 2.4582439624 2.7827680278 -1.0371484525 0 -5.207121109 -0.5560746856 0.0647786322 0 -2.9980206265 3.1236380233 -0.0511889663 0 -5.1830520923 1.9367352233 -0.0065680455 Gaussian 16 12-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C12H13N3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6902,-.8773,.0518;1.4415,-1.6846,.0564;1.072,.6784,-.0412;.6536,-.5896,.0204;-1.8342,-.0667,.0329;2.761,-1.4818,.0278;2.4009,.8771,-.0701;3.2939,-.1896,-.0372;-3.0747,-.7327,.0585;-1.8225,1.3365,-.0067;3.637,-2.6993,.0751;2.8613,2.3029,-.14;-4.2654,-.0179,.0446;-3.0279,2.0394,-.0204;-4.2539,1.3784,.0046;-.869,-1.8721,.0923;4.3634,-.0273,-.0612;-3.0961,-1.8181,.0893;-.8811,1.8617,-.0265;3.3682,-3.3888,-.7304;4.6929,-2.4405,-.017;3.4871,-3.2301,1.0206;2.4837,2.8607,.7226;3.9497,2.3765,-.159;2.4582,2.7828,-1.0371;-5.2071,-.5561,.0648;-2.998,3.1236,-.0512;-5.1831,1.9367,-.0066; oldchk=/home/apulgar/almacen/pesticidas/D/pyrimethanil/gaussian/octanol/CONF2/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrimethanil CONF2 octanol 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 14 14 14 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 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 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 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 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 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 792 A 702 A 702 1013 792 53 53 905.2227191057 28 28 28 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 -0.0203404997 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.279436 0.000000 2.352440 2.393686 0.000000 1.374642 1.349419 1.336655 0.000000 1.402194 3.653524 3.001080 2.542243 0.000000 3.503814 1.335319 2.742958 2.288426 4.808148 0.000000 3.556364 2.738387 1.344042 2.283079 4.340239 2.388186 0.000000 4.043994 2.382262 2.385473 2.671014 5.130064 1.399228 1.391541 0.000000 2.388858 4.615369 4.381308 3.731255 1.408202 5.883618 5.708791 6.392413 0.000000 2.487287 4.448043 2.968607 3.137256 1.403831 5.380791 4.248874 5.339317 2.419489 0.000000 4.695199 2.418730 4.242822 3.654319 6.071768 1.500656 3.786738 2.535483 6.993860 6.789787 0.000000 4.771165 4.237343 2.418841 3.642338 5.262430 3.789765 1.499981 2.531928 6.670156 4.784407 5.066584 0.000000 3.677081 5.945326 5.383328 4.952259 2.431760 7.177323 6.727166 7.561747 1.388921 2.793724 8.345014 7.497434 0.000000 3.738580 5.818017 4.319931 4.524068 2.421427 6.775857 5.552094 6.703300 2.773630 1.395376 8.178330 5.896359 2.401701 0.000000 4.217866 6.467005 5.371892 5.287490 2.818531 7.575624 6.674122 7.709097 2.418767 2.431751 8.882513 7.176527 1.396941 1.393052 0.000000 1.011565 2.318328 3.207810 1.992050 2.048088 3.651465 4.275121 4.491889 2.482813 3.348789 4.581304 5.603586 3.869914 4.469150 4.693744 0.000000 5.125861 3.361309 3.366305 3.753055 6.198470 2.165948 2.160859 1.082041 7.472440 6.334766 2.772369 2.773508 8.629527 7.674932 8.731486 5.550230 0.000000 2.583539 4.539620 4.860229 3.946405 2.159351 5.867023 6.124231 6.595418 1.085981 3.403316 6.790495 7.247480 2.147091 3.859607 3.400770 2.227741 7.672917 0.000000 2.746763 4.240009 2.283647 2.892543 2.151908 4.944374 3.426838 4.651773 3.398554 1.078208 6.420783 3.770075 3.871929 2.154150 3.407403 3.735728 5.574464 4.296547 0.000000 4.836322 2.689888 4.721195 3.970873 6.219633 2.140160 4.423732 3.274254 7.013379 7.056657 1.093842 5.744709 8.380680 8.418991 9.020144 4.575015 3.569077 6.702656 6.791179 0.000000 5.605938 3.338976 4.779058 4.443310 6.945573 2.157214 4.032675 2.650295 7.953482 7.531113 1.091084 5.086273 9.280370 8.926411 9.727829 5.591951 2.436033 7.814551 7.041251 1.778524 0.000000 4.891271 2.739166 4.715566 4.000139 6.268922 2.137658 4.386158 3.225001 7.086586 7.078285 1.094606 5.687971 8.448265 8.443745 9.066109 4.656353 3.492329 6.797028 6.790036 1.762161 1.775959 0.000000 4.949363 4.710631 2.709032 3.968254 5.262089 4.406472 2.137770 3.246304 6.652005 4.625855 5.715174 1.094384 7.368642 5.621760 6.935982 5.834137 3.533883 7.309285 3.588995 6.476901 5.790587 6.180123 0.000000 5.670997 4.778099 3.343472 4.437810 6.281680 4.041578 2.157515 2.651428 7.684819 5.867157 5.090823 1.090999 8.559393 6.987116 8.265720 6.429110 2.441092 8.203589 4.859956 5.822700 4.876097 5.747998 1.777847 0.000000 4.949172 4.710302 2.709634 3.968380 5.262071 4.405912 2.137771 3.245527 6.646228 4.634506 5.716603 1.094387 7.363552 5.628879 6.936176 5.832133 3.532483 7.299787 3.608457 6.245848 5.772098 6.437969 1.761615 1.777825 0.000000 4.528343 6.743693 6.400170 5.861027 3.408387 8.021785 7.743038 8.509535 2.139760 3.878461 9.100096 8.562480 1.084803 3.390086 2.157432 4.533439 9.585975 2.459621 4.956668 9.065998 10.078132 9.146254 8.441312 9.617560 8.433264 0.000000 4.619943 6.545209 4.748075 5.208462 3.397008 7.374431 5.847741 7.111005 3.858679 2.139489 8.828693 5.917228 3.388920 1.085093 2.150848 5.432368 8.007448 4.944659 2.464619 9.132458 9.492712 9.141980 5.542282 6.988602 5.555100 4.293467 0.000000 5.301671 7.549987 6.380439 6.360048 3.902565 8.648419 7.657921 8.739639 3.402276 3.413681 9.964564 8.053834 2.159909 2.157633 1.084038 5.755698 9.746567 4.296874 4.302648 10.099943 10.802562 10.145109 7.756562 9.144600 7.756757 2.493947 2.486984 0.000000 C12H13N3 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.51,-1.0272,-.0034;-1.7465,-1.3502,-.0033;-.8706,.8775,.0035;-.7388,-.4526,-.0013;1.8032,-.4852,-.0022;-2.99,-.8637,-.0002;-2.1243,1.362,.0069;-3.2284,.515,.0054;2.8685,-1.406,.0153;2.0979,.8872,-.0197;-4.1104,-1.8621,-.0098;-2.2628,2.8556,.013;4.1865,-.9678,.0159;3.4275,1.3105,-.0186;4.4798,.3979,-.0008;.4675,-2.0379,-.0013;-4.2368,.9074,.0089;2.6527,-2.4702,.0287;1.2936,1.6052,-.0334;-4.0017,-2.5589,.8264;-5.0848,-1.3758,.058;-4.0762,-2.4523,-.931;-1.7691,3.2806,-.8664;-3.3089,3.1652,.0147;-1.7683,3.2736,.8952;4.9881,-1.6986,.0299;3.6348,2.3756,-.032;5.5083,.7403,.0001; 1.3678277 0.3214397 0.2611230 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= 702 RedAO= T EigKep= 1.18D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.67D-07 NBFU= 701 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= 781 781 781 781 781 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -629.598565793338 -629.638376614320 -0.039810820982 -629.638413333232 -0.000036718912 -629.638536737057 -0.000123403825 -629.638539665691 -0.000002928633 -629.638540597540 -0.000000931850 -629.638540625606 -0.000000028066 -629.638540633721 -0.000000008115 -629.638540633964 -0.000000000243 -629.638540634034 -0.000000000070 -629.638540634 10 6.265739541239e+02 -3.273842987563e+03 1.112432450238e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323352604 LenY= 11322724548 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. PT3531.100S 2023-01-12T00:50:53.000 -14.34772 -14.30843 -14.30568 -10.27770 -10.22791 -10.22749 -10.22350 -10.17381 -10.17246 -10.17240 -10.16785 -10.16624 -10.16607 -10.16306 -10.16269 -1.00803 -0.93652 -0.89467 -0.85044 -0.79808 -0.74862 -0.74550 -0.73567 -0.70200 -0.65396 -0.62334 -0.59980 -0.58664 -0.53941 -0.53003 -0.50529 -0.48609 -0.46955 -0.45975 -0.44148 -0.43409 -0.42027 -0.41987 -0.41566 -0.41071 -0.39942 -0.39052 -0.37940 -0.37449 -0.36420 -0.34490 -0.33165 -0.31193 -0.30097 -0.27099 -0.25859 -0.25641 -0.21153 -0.04160 -0.02719 -0.01510 0.00213 0.01371 0.01616 0.01903 0.02874 0.03367 0.03951 0.04290 0.04881 0.05068 0.05749 0.06197 0.06769 0.07346 0.07509 0.07829 0.08151 0.08977 0.09456 0.10461 0.10771 0.10938 0.11517 0.11926 0.12684 0.12880 0.13179 0.13608 0.13628 0.13925 0.14967 0.15215 0.15930 0.16391 0.16924 0.17183 0.17384 0.17499 0.18033 0.18713 0.18967 0.19229 0.19492 0.19817 0.19997 0.20882 0.21116 0.21403 0.21495 0.21934 0.22105 0.22601 0.22803 0.23365 0.23505 0.23564 0.24091 0.24713 0.25189 0.25357 0.25604 0.25876 0.26412 0.26696 0.27012 0.27174 0.27600 0.28162 0.29224 0.30094 0.30292 0.31331 0.31768 0.32271 0.32323 0.33034 0.33146 0.33221 0.33522 0.33638 0.34222 0.34803 0.35042 0.35473 0.36519 0.37218 0.37800 0.38314 0.39369 0.40601 0.41206 0.42174 0.42389 0.42818 0.43321 0.43969 0.44276 0.44553 0.45651 0.45825 0.46184 0.46996 0.48196 0.49200 0.49479 0.49629 0.50440 0.51338 0.51995 0.52620 0.52842 0.53350 0.54121 0.55081 0.55103 0.55447 0.55796 0.56362 0.56619 0.57649 0.58056 0.58342 0.58623 0.59019 0.59283 0.60094 0.60289 0.61311 0.61662 0.61774 0.62015 0.63021 0.63457 0.63537 0.63632 0.64386 0.65144 0.65425 0.65804 0.66621 0.66708 0.67767 0.68384 0.68642 0.68841 0.69260 0.69937 0.70824 0.70927 0.71841 0.72393 0.72582 0.72981 0.73680 0.74196 0.74535 0.75350 0.75647 0.75885 0.76994 0.77519 0.78335 0.78484 0.79257 0.79657 0.79729 0.82440 0.82641 0.83680 0.84106 0.84156 0.85256 0.88348 0.89029 0.89131 0.90243 0.90275 0.90732 0.91307 0.92133 0.94109 0.95332 0.95742 0.96363 0.96641 0.97556 0.97918 0.99282 1.00530 1.01271 1.02004 1.03039 1.03404 1.04897 1.05495 1.05653 1.06882 1.07652 1.09062 1.09864 1.10725 1.11425 1.12352 1.12719 1.13650 1.14186 1.14671 1.15384 1.15814 1.17047 1.17971 1.18262 1.18548 1.18781 1.19340 1.20029 1.20593 1.21146 1.22498 1.24969 1.24994 1.25401 1.25647 1.26003 1.26648 1.27187 1.27479 1.27911 1.29153 1.29378 1.29796 1.30256 1.30946 1.32174 1.32314 1.33454 1.33812 1.33927 1.35761 1.36826 1.37638 1.38109 1.38613 1.39177 1.39977 1.40122 1.40835 1.41622 1.43261 1.43326 1.44257 1.45110 1.46396 1.46990 1.47179 1.48175 1.48868 1.50263 1.50689 1.51231 1.51403 1.53465 1.53715 1.54783 1.55241 1.55933 1.56373 1.58108 1.59491 1.60891 1.61405 1.62880 1.63500 1.65343 1.66294 1.66514 1.67833 1.70173 1.71449 1.72426 1.73197 1.74330 1.76162 1.78409 1.80802 1.82352 1.82353 1.83974 1.85974 1.87158 1.88298 1.89147 1.89800 1.91910 1.92040 1.93343 1.94218 1.94937 1.96848 1.98227 1.99287 2.01375 2.01593 2.02493 2.02738 2.03237 2.04536 2.06116 2.07762 2.07973 2.09950 2.10674 2.11565 2.13462 2.14775 2.16839 2.17481 2.18712 2.20546 2.22210 2.26204 2.30170 2.32418 2.35433 2.36234 2.37564 2.38290 2.39377 2.39727 2.42682 2.44875 2.47042 2.47604 2.48386 2.50280 2.53458 2.55399 2.55921 2.57106 2.59654 2.60985 2.61628 2.62291 2.64799 2.69533 2.69821 2.70529 2.74487 2.76059 2.76286 2.77182 2.77814 2.79243 2.79522 2.79963 2.80969 2.81082 2.81988 2.82258 2.83235 2.83961 2.85012 2.86286 2.87445 2.88101 2.88646 2.89075 2.90039 2.90139 2.90952 2.92113 2.92645 2.92924 2.93369 2.94995 2.95125 2.95615 2.98446 3.00067 3.01125 3.01418 3.05213 3.05878 3.07116 3.08115 3.08980 3.09899 3.10911 3.13798 3.17102 3.17530 3.19025 3.20059 3.20928 3.22286 3.23549 3.24206 3.25096 3.25727 3.26217 3.28266 3.28682 3.30544 3.31039 3.31713 3.33460 3.34307 3.34615 3.35752 3.38694 3.39214 3.40557 3.40940 3.41816 3.42972 3.43755 3.46111 3.46367 3.47674 3.48017 3.50095 3.50822 3.52515 3.53092 3.53668 3.54477 3.59084 3.61653 3.62005 3.62680 3.64461 3.65387 3.66272 3.67556 3.67761 3.69677 3.70439 3.70725 3.72761 3.76004 3.78192 3.79183 3.79806 3.81972 3.82391 3.85135 3.87747 3.89058 3.90785 3.91183 3.94505 3.96613 3.97206 3.99618 4.01552 4.01876 4.05309 4.06171 4.08088 4.10091 4.12532 4.14824 4.15601 4.16784 4.17620 4.19028 4.19407 4.23210 4.24534 4.25415 4.25862 4.26943 4.27863 4.28315 4.28523 4.30507 4.31047 4.31858 4.32095 4.33304 4.33800 4.35589 4.36313 4.37197 4.37902 4.38023 4.38966 4.39365 4.41326 4.44631 4.45303 4.46346 4.47343 4.48551 4.48999 4.51382 4.51881 4.52999 4.54769 4.55663 4.56239 4.57478 4.58472 4.58928 4.61826 4.62997 4.65333 4.69407 4.70178 4.70667 4.75411 4.75946 4.77069 4.79284 4.81748 4.84148 4.86847 4.88531 4.89732 4.92525 4.93156 4.97868 5.03536 5.03938 5.09018 5.11572 5.19846 5.25884 5.31190 5.32327 5.35017 5.40156 5.41353 5.53480 5.59290 5.69028 5.76015 5.76561 5.77726 5.77932 5.84789 5.88825 5.92061 5.95507 5.97419 5.99881 6.00710 6.06442 6.15470 6.20874 6.25359 6.37745 6.66170 6.75992 7.01912 7.08395 7.08959 7.10921 7.13008 7.14299 7.15766 7.16421 7.22329 7.23835 7.24825 7.31715 7.32086 7.33303 7.34918 7.35103 7.36677 7.37075 7.38598 7.41348 7.42666 7.42966 7.43619 7.44957 7.45065 7.49352 7.51599 7.54290 7.55180 7.60930 7.62698 7.64520 7.65444 7.69374 7.79280 7.84997 7.86502 7.88443 7.91886 7.93761 7.93923 7.96464 7.98571 8.01230 8.05443 8.06841 8.07144 8.08492 8.13234 8.24972 8.28719 8.30153 8.32261 8.36530 8.45120 8.47337 8.49307 8.58513 8.62774 8.65286 9.38299 10.34042 10.38766 10.42704 10.52066 10.59387 10.62440 10.72842 10.73248 10.83608 10.99508 11.14897 11.25914 11.40043 11.54727 11.71488 24.01829 24.37493 24.43348 24.61162 24.93692 24.99510 25.18049 25.18804 25.35932 25.41737 25.56921 25.79193 36.16462 36.31130 36.37307 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 N N N 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 -0.861243 -1.086469 -1.080155 1.318296 0.283546 0.687144 0.833896 -0.902393 -0.497557 0.086343 -0.267622 -0.259185 -0.141564 -0.054147 -0.272032 0.286006 0.136869 0.141983 0.231631 0.165707 0.144104 0.169362 0.173039 0.142500 0.173327 0.149772 0.145948 0.152896 -0.00000 -2.6996 0.0538 -0.0053 2.7002 -71.7872 -79.4928 -93.8093 -4.9774 0.0850 -0.0898 9.9093 2.2036 -12.1129 -4.9774 0.0850 -0.0898 -45.6854 5.3455 -0.1664 1.4298 -2.4805 0.1976 -15.3285 -0.7722 0.1181 -0.6217 -3946.8055 -1083.8099 -120.9897 -0.5173 1.6502 -39.3029 -1.2617 0.8859 0.6498 -831.7000 -831.4064 -213.6968 -0.3975 0.0308 5.5647 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-01-12T00:00:00.000 0 Single Point pyrimethanil CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-629.6385406 RMSD=5.721e-09 Dipole=1.0411555,-0.2110438,-0.0030584 Quadrupole=8.6680581,0.3231366,-8.9911947,2.1235221,-0.2418024,-0.3541943 PG=C01 [X(C12H13N3)] 0 -0.6902026518 -0.8772682801 0.0517618436 0 1.441470625 -1.6845953075 0.0563680702 0 1.0719751722 0.6783876563 -0.04117808 0 0.653641998 -0.5896230292 0.0204096943 0 -1.8342029541 -0.0666795989 0.0328676361 0 2.7609870241 -1.4817746316 0.0277864855 0 2.4009339579 0.8770827342 -0.0701195406 0 3.2939089971 -0.1896410625 -0.0372005207 0 -3.074673631 -0.732718439 0.0585364672 0 -1.8225475163 1.3365467864 -0.0066571157 0 3.6369871564 -2.6992935208 0.0751101684 0 2.8613455701 2.3029462143 -0.1399508959 0 -4.2654448667 -0.0178966893 0.0446051907 0 -3.0279065564 2.0393941149 -0.0203785244 0 -4.2539118439 1.3784250786 0.0046390913 0 -0.8689837565 -1.8720834373 0.092316918 0 4.3634277986 -0.0272677929 -0.0612353963 0 -3.0960677681 -1.818051313 0.0893399728 0 -0.8811038375 1.8617352664 -0.0264967496 0 3.3681705446 -3.3888221602 -0.7303578067 0 4.6929271349 -2.440508767 -0.0170079629 0 3.4871290002 -3.2300925487 1.0206035963 0 2.4836844442 2.8607351695 0.7225568047 0 3.9496951786 2.3765211451 -0.1589698495 0 2.4582439624 2.7827680278 -1.0371484525 0 -5.207121109 -0.5560746856 0.0647786322 0 -2.9980206265 3.1236380233 -0.0511889663 0 -5.1830520923 1.9367352233 -0.0065680455