Gaussian 16 GINC-GALAPAGAR APULGAR Optimization triazoxide CONF2 octanol EM64L-G16RevC.01 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 63 63 418 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(C10H6ClN5O)] C1[X(C10H6ClN5O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 241.59289999999987 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;3;4;5;6;7;2;18;19;20;21;22;23/rA:23nCl0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:4.9174,-.0541,-.0012;.4419,2.68,-.0017;-2.9733,-.1709,.0004;.0627,1.5176,-.0009;-.8514,-1.0659,.0017;-1.2074,1.2769,-.0006;-5.1189,.3153,-.0009;.9896,.4758,-.0002;.4755,-.8289,.0013;-1.5968,-.0065,.0006;2.3609,.7493,-.001;1.3948,-1.8946,.0022;3.2151,-.3193,-.0001;2.7385,-1.6446,.0015;-3.6434,-1.3768,.0017;-3.9244,.8151,-.0011;-4.9581,-1.0502,.001;2.7243,1.7669,-.0022;1.0186,-2.9085,.0035;3.4399,-2.468,.0022;-3.1299,-2.3222,.0031;-3.6691,1.8623,-.0025;-5.8036,-1.7202,.0016; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4725499/Gau-35726.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4725499/" chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/triazoxide/gaussian #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 triazoxide 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 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 11 11 12 12 13 14 15 15 16 17 13 4 10 15 16 6 8 9 10 10 16 17 9 11 12 13 18 14 19 14 20 17 21 22 23 1.7229 1.2227 1.3863 1.3796 1.37 1.2926 1.3945 1.3479 1.2953 1.3412 1.2948 1.375 1.4024 1.3983 1.4074 1.3681 1.0806 1.3667 1.0815 1.4083 1.0817 1.3546 1.0758 1.0779 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 2 2 6 9 4 16 4 4 9 5 5 8 3 3 5 8 8 13 9 9 14 1 1 11 12 12 13 3 3 17 3 3 7 7 7 15 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 15 16 16 6 8 8 10 10 17 9 11 11 8 12 12 5 6 6 13 18 18 14 19 19 11 14 14 13 20 20 17 21 21 7 22 22 15 23 23 125.8701 127.1592 106.9707 118.8002 120.2683 120.9314 115.0057 117.6084 105.9866 116.8319 120.3799 122.7882 121.6304 120.659 117.7106 118.32 113.6877 127.9923 117.3542 120.9371 121.7087 120.2428 118.8605 120.8967 119.7814 118.6352 121.5834 120.3208 119.8871 119.792 105.1063 122.4257 132.468 111.2645 122.3285 126.407 110.6719 121.6782 127.6499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 10 10 16 16 10 10 15 15 2 8 2 2 6 6 10 10 9 9 4 4 17 17 16 16 4 4 11 11 4 4 9 9 5 5 8 8 8 8 18 18 9 9 19 19 1 1 11 11 3 3 21 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 10 10 10 10 15 15 15 15 16 16 16 16 6 6 8 8 8 8 9 9 10 10 10 10 16 16 17 17 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 5 6 5 6 17 21 17 21 7 22 7 22 10 10 9 11 9 11 8 12 3 6 3 5 3 22 15 23 5 12 5 12 13 18 13 18 14 19 14 19 1 14 1 14 13 20 13 20 12 20 12 20 7 23 7 23 0.0164 -179.9872 -179.9777 0.0188 -179.9991 0.0031 -0.0041 179.9982 179.9966 -0.0012 0.0016 -179.9961 -179.9823 0.0092 179.9694 -0.0283 -0.022 179.9803 0.004 -179.9893 179.9763 -0.0195 -179.9828 0.0132 0.0016 179.9992 -0.0043 179.9992 0.0152 -179.9913 -179.9871 0.0063 179.9974 -0.0051 -0.0002 179.9973 179.9869 -0.01 -0.0066 179.9965 179.9913 -0.0058 -0.0062 179.9967 0.001 -179.9962 179.9979 0.0007 -179.9916 0.0056 0.0055 -179.9973 0.0052 -179.9986 -179.9974 -0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 435 A 418 A 677 435 1215.9801625563 23 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= 418 RedAO= T EigKep= 1.23D-06 NBF= 418 NBsUse= 416 1.00D-06 EigRej= 9.06D-07 NBFU= 416 Berny optimization. local minimum Step number 5 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01873 0.01940 0.01982 0.02022 0.02101 0.02146 0.02163 0.02182 0.02220 0.02255 0.02288 0.02291 0.02329 0.02373 0.02392 0.02434 0.02452 0.02500 0.02586 0.02763 0.15010 0.15935 0.16000 0.16001 0.16006 0.16017 0.18767 0.22477 0.23070 0.23769 0.24137 0.24798 0.24997 0.25000 0.25000 0.25066 0.26826 0.28447 0.31115 0.35772 0.35816 0.35927 0.36156 0.36296 0.36580 0.37640 0.40633 0.42375 0.44421 0.44817 0.46120 0.46622 0.49328 0.49634 0.50442 0.52037 0.53399 0.54674 0.56860 0.65849 0.67272 0.68396 0.82714 -8.05045903e-07 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 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 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 3.31507 2.35775 2.64757 2.63101 2.61313 2.48062 2.65652 2.56664 2.47074 2.55771 2.46924 2.62404 2.67233 2.64994 2.67126 2.59731 2.04165 2.59619 2.04616 2.67099 2.04621 2.57197 2.03234 2.03558 2.03906 2.19885 2.22056 1.86378 2.06874 2.09884 2.11560 2.01203 2.04179 1.84905 2.03969 2.10259 2.14090 2.12046 2.10706 2.05567 2.06316 1.98323 2.23680 2.04593 2.09964 2.13761 2.09855 2.07105 2.11358 2.08493 2.06900 2.12926 2.09605 2.10007 2.08706 1.83895 2.12690 2.31733 1.94167 2.12831 2.21321 1.93134 2.12176 2.23009 0.00010 -3.14158 -3.14139 0.00012 3.14151 0.00003 -0.00017 3.14154 -3.14159 -0.00002 0.00009 -3.14153 -3.14097 -0.00035 3.14097 -0.00061 0.00037 -3.14122 -0.00011 3.14143 -3.14155 0.00014 -3.14141 0.00009 0.00003 -3.14154 -0.00014 3.14155 -0.00013 3.14152 3.14146 -0.00008 -3.14153 0.00001 0.00008 -3.14157 -3.14150 0.00006 0.00004 -3.14159 3.14154 -0.00002 0.00001 -3.14156 0.00001 3.14158 -3.14155 0.00002 -3.14159 0.00003 -0.00002 -3.14159 0.00019 -3.14150 -3.14153 -0.00004 -0.00000 0.00002 -0.00009 0.00001 0.00003 -0.00010 -0.00020 -0.00017 0.00005 -0.00009 -0.00002 0.00001 0.00008 0.00011 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00010 0.00000 0.00009 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00009 -0.00004 -0.00005 -0.00001 0.00006 -0.00001 0.00007 0.00001 -0.00007 -0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00002 0.00004 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00037 0.00033 0.00020 -0.00002 -0.00005 0.00033 -0.00029 0.00015 -0.00004 0.00023 0.00009 -0.00010 -0.00015 -0.00031 -0.00022 -0.00024 0.00004 -0.00003 -0.00004 -0.00028 -0.00002 -0.00016 -0.00006 -0.00008 0.00002 0.00020 0.00031 -0.00051 0.00027 -0.00054 0.00026 -0.00011 -0.00019 -0.00009 -0.00022 -0.00020 0.00042 0.00029 -0.00004 -0.00025 -0.00033 0.00036 -0.00003 -0.00037 0.00005 0.00032 0.00002 -0.00007 0.00005 -0.00017 -0.00007 0.00024 -0.00007 0.00015 -0.00008 0.00048 -0.00043 -0.00005 0.00033 -0.00030 -0.00003 -0.00021 -0.00002 0.00023 0.00000 0.00007 -0.00005 0.00002 0.00008 -0.00000 0.00012 0.00004 -0.00002 -0.00000 -0.00007 -0.00005 -0.00040 0.00021 0.00039 0.00039 -0.00023 -0.00023 0.00006 0.00010 -0.00001 -0.00009 -0.00012 -0.00005 -0.00002 -0.00004 0.00010 0.00003 0.00009 0.00005 0.00009 0.00005 -0.00005 -0.00001 -0.00005 -0.00001 -0.00006 -0.00004 -0.00002 -0.00000 0.00003 0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00014 -0.00006 -0.00004 0.00003 -0.00018 -0.00018 -0.00039 0.00004 0.00002 -0.00046 -0.00033 -0.00042 0.00006 -0.00039 -0.00023 0.00013 0.00031 0.00062 0.00030 0.00012 -0.00006 0.00000 0.00003 0.00035 0.00000 0.00020 0.00008 0.00010 -0.00003 -0.00022 -0.00025 0.00048 -0.00013 0.00049 -0.00036 0.00021 0.00039 0.00008 0.00038 0.00032 -0.00070 -0.00043 0.00000 0.00043 0.00040 -0.00021 -0.00019 0.00042 -0.00006 -0.00036 -0.00005 0.00006 -0.00001 0.00011 -0.00001 -0.00010 -0.00000 -0.00018 0.00018 -0.00050 0.00041 0.00008 -0.00025 0.00032 -0.00007 0.00019 -0.00005 -0.00014 -0.00001 0.00006 -0.00007 -0.00000 0.00008 -0.00001 0.00013 0.00004 -0.00002 0.00001 -0.00007 -0.00005 -0.00075 0.00040 0.00074 0.00073 -0.00043 -0.00044 0.00011 0.00018 -0.00007 -0.00016 -0.00018 -0.00010 -0.00002 -0.00005 0.00011 0.00003 0.00016 0.00009 0.00017 0.00010 -0.00008 -0.00001 -0.00009 -0.00003 -0.00011 -0.00007 -0.00004 -0.00001 0.00006 0.00002 -0.00001 -0.00004 -0.00002 0.00001 -0.00006 -0.00003 0.00000 -0.00003 0.00003 -0.00000 -0.00015 -0.00007 -0.00005 0.00004 0.00019 0.00014 -0.00019 0.00002 -0.00004 -0.00013 -0.00062 -0.00027 0.00002 -0.00017 -0.00014 0.00003 0.00016 0.00030 0.00008 -0.00012 -0.00002 -0.00002 -0.00000 0.00006 -0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00003 0.00006 -0.00003 0.00014 -0.00005 -0.00010 0.00010 0.00020 -0.00001 0.00016 0.00012 -0.00028 -0.00014 -0.00004 0.00018 0.00006 0.00015 -0.00022 0.00005 -0.00000 -0.00005 -0.00003 -0.00001 0.00003 -0.00006 -0.00008 0.00015 -0.00007 -0.00003 0.00011 -0.00002 -0.00001 0.00003 0.00007 0.00003 -0.00010 -0.00002 -0.00008 0.00009 -0.00000 0.00014 -0.00012 0.00002 0.00016 -0.00001 0.00026 0.00009 -0.00004 0.00000 -0.00014 -0.00010 -0.00115 0.00061 0.00113 0.00112 -0.00066 -0.00067 0.00017 0.00028 -0.00008 -0.00024 -0.00031 -0.00015 -0.00004 -0.00009 0.00021 0.00006 0.00025 0.00014 0.00026 0.00015 -0.00013 -0.00003 -0.00014 -0.00004 -0.00017 -0.00011 -0.00006 -0.00001 0.00009 0.00004 -0.00002 -0.00006 -0.00003 0.00002 -0.00009 -0.00004 -0.00000 -0.00005 0.00004 -0.00000 -0.00029 -0.00013 -0.00009 0.00007 3.31526 2.35789 2.64738 2.63104 2.61310 2.48049 2.65590 2.56638 2.47076 2.55755 2.46910 2.62407 2.67249 2.65024 2.67133 2.59719 2.04163 2.59616 2.04616 2.67106 2.04619 2.57201 2.03235 2.03560 2.03905 2.19882 2.22062 1.86375 2.06889 2.09879 2.11551 2.01212 2.04199 1.84904 2.03985 2.10271 2.14063 2.12031 2.10702 2.05585 2.06322 1.98338 2.23659 2.04598 2.09964 2.13756 2.09853 2.07104 2.11361 2.08486 2.06891 2.12941 2.09598 2.10004 2.08717 1.83893 2.12689 2.31736 1.94175 2.12833 2.21311 1.93132 2.12168 2.23018 0.00010 -3.14144 -3.14151 0.00014 -3.14151 0.00002 0.00009 -3.14156 3.14156 -0.00002 -0.00005 3.14156 3.14107 0.00026 -3.14108 0.00051 -0.00029 3.14130 0.00007 -3.14147 3.14155 -0.00011 3.14147 -0.00006 -0.00002 3.14156 0.00008 -3.14157 0.00012 -3.14152 -3.14147 0.00007 3.14153 -0.00002 -0.00006 3.14157 3.14151 -0.00005 -0.00003 3.14159 -3.14155 0.00002 -0.00001 3.14156 -0.00002 -3.14159 3.14155 -0.00002 -3.14159 -0.00002 0.00002 -3.14159 -0.00010 3.14155 3.14156 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000039 0.001229 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.660392e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 11 11 12 12 13 14 15 15 16 17 13 4 10 15 16 6 8 9 10 10 16 17 9 11 12 13 18 14 19 14 20 17 21 22 23 1.7543 1.2477 1.401 1.3923 1.3828 1.3127 1.4058 1.3582 1.3075 1.3535 1.3067 1.3886 1.4141 1.4023 1.4136 1.3744 1.0804 1.3738 1.0828 1.4134 1.0828 1.361 1.0755 1.0772 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 10 15 2 2 6 9 4 16 4 4 9 5 5 8 3 3 5 8 8 13 9 9 14 1 1 11 12 12 13 3 3 17 3 3 7 7 7 15 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 15 16 16 6 8 8 10 10 17 9 11 11 8 12 12 5 6 6 13 18 18 14 19 19 11 14 14 13 20 20 17 21 21 7 22 22 15 23 23 125.9847 127.2287 106.7866 118.5303 120.2546 121.2151 115.2806 116.9859 105.9425 116.8658 120.4694 122.6648 121.4932 120.7256 117.7812 118.2102 113.6304 128.1593 117.2232 120.3008 122.476 120.2383 118.6624 121.0993 119.4575 118.5448 121.9977 120.0949 120.3254 119.5798 105.3639 121.8626 132.7735 111.2495 121.9431 126.8074 110.6575 121.5677 127.7748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 16 16 10 10 16 16 10 10 15 15 2 8 2 2 6 6 10 10 9 9 4 4 17 17 16 16 4 4 11 11 4 4 9 9 5 5 8 8 8 8 18 18 9 9 19 19 1 1 11 11 3 3 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 10 10 10 10 15 15 15 15 16 16 16 16 6 6 8 8 8 8 9 9 10 10 10 10 16 16 17 17 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 5 6 5 6 17 21 17 21 7 22 7 22 10 10 9 11 9 11 8 12 3 6 3 5 3 22 15 23 5 12 5 12 13 18 13 18 14 19 14 19 1 14 1 14 13 20 13 20 12 20 12 20 7 23 7 0.0057 -179.999 -179.9883 0.0069 -180.0047 0.0018 -0.0097 -180.0032 180.0002 -0.0014 0.0052 180.0037 180.0357 -0.0199 -180.0356 -0.035 0.021 180.0216 -0.0062 -180.0094 180.0024 0.0079 180.0105 0.0052 0.0015 180.0031 -0.008 -180.0025 -0.0073 -180.0042 -180.0079 -0.0048 180.0037 0.0005 0.0044 180.0012 180.0051 0.0034 0.0021 180.0003 -180.0028 -0.0013 0.0005 180.002 0.0008 -180.0006 180.0026 0.0012 -179.9998 0.0016 -0.0013 -179.9999 0.011 180.0051 180.0034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0196975853 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 0 241.59289999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;3;4;5;6;7;2;18;19;20;21;22;23/rA:23nCl0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:4.9174,-.0541,-.0012;.4419,2.68,-.0017;-2.9733,-.1709,.0004;.0627,1.5176,-.0009;-.8514,-1.0659,.0017;-1.2074,1.2769,-.0006;-5.1189,.3153,-.0009;.9896,.4758,-.0002;.4755,-.8289,.0013;-1.5968,-.0065,.0006;2.3609,.7493,-.001;1.3948,-1.8946,.0022;3.2151,-.3193,-.0002;2.7385,-1.6446,.0015;-3.6434,-1.3768,.0017;-3.9244,.8151,-.0011;-4.9581,-1.0502,.001;2.7243,1.7669,-.0022;1.0186,-2.9085,.0035;3.4399,-2.468,.0022;-3.1299,-2.3222,.0031;-3.6691,1.8624,-.0025;-5.8036,-1.7202,.0016; 0.000000 5.244564 0.000000 7.891584 4.448735 0.000000 5.102836 1.222719 3.473898 0.000000 5.856895 3.962846 2.302895 2.740385 0.000000 6.267747 2.165360 2.283559 1.292628 2.369656 0.000000 10.043134 6.042713 2.200023 5.319214 4.485447 4.028001 0.000000 3.963394 2.271228 4.015327 1.394477 2.401270 2.338484 6.110632 0.000000 4.508990 3.509079 3.511016 2.382546 1.347913 2.695662 5.710242 1.402352 0.000000 6.514360 3.372469 1.386313 2.253119 1.295279 1.341196 3.536826 2.630961 2.229495 0.000000 2.679826 2.722095 5.412971 2.423219 3.689694 3.607033 7.492370 1.398285 2.458775 4.029174 0.000000 3.974446 4.672749 4.695878 3.662969 2.394209 4.102379 6.878380 2.404741 1.407370 3.537536 2.814890 0.000000 1.722882 4.084875 6.190151 3.648545 4.134457 4.701691 8.358118 2.363232 2.786567 4.821994 1.368092 2.407254 0.000000 2.697664 4.896515 5.898805 4.142348 3.636230 4.909638 8.098124 2.748520 2.405461 4.634369 2.423499 1.366732 1.408347 0.000000 8.662437 5.757428 1.379635 4.702421 2.809274 3.602332 2.245121 4.989722 4.155217 2.463055 6.369645 5.064754 6.939557 6.387506 0.000000 8.884487 4.747932 1.369996 4.048508 3.602989 2.756038 1.294809 4.925755 4.697062 2.468433 6.285662 5.969644 7.229080 7.102415 2.209899 0.000000 9.925600 6.563085 2.170824 5.639248 4.106679 4.413970 1.374973 6.140319 5.438077 3.519606 7.536929 6.408734 8.205759 7.719451 1.354617 2.132541 0.000000 2.850594 2.458267 6.018159 2.673332 4.561891 3.962123 7.976445 2.162488 3.434502 4.670874 1.080564 3.895433 2.143198 3.411536 7.101539 6.716562 8.182639 0.000000 4.832061 5.618209 4.840433 4.528173 2.625333 4.740553 6.932696 3.384459 2.149358 3.906632 3.896400 1.081519 3.395401 2.134403 4.907180 6.188624 6.258899 4.976932 0.000000 2.830156 5.957334 6.812212 5.224057 4.514613 5.968392 9.000050 3.830135 3.387388 5.605998 3.393466 2.124012 2.160414 1.081714 7.166917 8.063055 8.516849 4.294972 2.461114 0.000000 8.360795 6.146483 2.156968 4.993582 2.601846 4.080363 3.303460 4.979824 3.902364 2.777166 6.291456 4.544815 6.653546 5.907318 1.075824 3.236345 2.227173 7.140905 4.189675 6.571418 0.000000 8.797796 4.191537 2.149014 3.747651 4.063717 2.530391 2.120189 4.860675 4.941736 2.790569 6.131836 6.305357 7.221601 7.304474 3.239305 1.077924 3.185021 6.394146 6.688486 8.324082 4.219133 0.000000 10.849672 7.639884 3.226575 6.700435 4.995183 5.487052 2.147618 7.139302 6.342006 4.542456 8.529757 7.200465 9.126791 8.542359 2.187252 3.155787 1.078793 9.213322 6.924860 9.273696 2.740624 4.170224 0.000000 C10H6ClN5O 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 0 241.59289999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;3;4;5;6;7;2;18;19;20;21;22;23/rA:23nCl0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:4.9697,-.0394,-.0008;.4977,2.7003,.0008;-2.9211,-.1462,0;.1169,1.5384,.0005;-.8004,-1.0439,.0007;-1.1534,1.2993,.0004;-5.0661,.3427,-.001;1.0426,.4954,.0003;.5268,-.8086,.0006;-1.5444,.0164,.0004;2.4142,.7673,-.0001;1.4448,-1.8754,.0006;3.2671,-.3025,-.0002;2.7888,-1.6271,.0002;-3.5928,-1.3514,.0001;-3.871,.841,-.0008;-4.907,-1.023,-.0004;2.7789,1.7844,-.0003;1.0673,-2.8889,.0009;3.4892,-2.4514,.0002;-3.0804,-2.2973,.0007;-3.6144,1.8879,-.0011;-5.7533,-1.692,-.0005; 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0.000000 5.291316 0.000000 7.964513 4.506332 0.000000 5.146091 1.247669 3.510345 0.000000 5.906508 4.008010 2.324686 2.760597 0.000000 6.332112 2.200981 2.305432 1.312685 2.393345 0.000000 10.137854 6.119719 2.220195 5.377655 4.526880 4.067025 0.000000 3.997992 2.302236 4.054791 1.405772 2.418932 2.368974 6.171943 0.000000 4.548300 3.552373 3.544917 2.402642 1.358209 2.728661 5.764497 1.414134 0.000000 6.573349 3.415383 1.401036 2.273212 1.307460 1.353484 3.571593 2.655406 2.251866 0.000000 2.708868 2.748589 5.456534 2.437581 3.710337 3.641271 7.558501 1.402286 2.471183 4.057631 0.000000 4.012243 4.720214 4.733001 3.688914 2.409312 4.141660 6.934532 2.421027 1.413567 3.565198 2.830706 0.000000 1.754259 4.118042 6.232366 3.667742 4.152624 4.739377 8.422060 2.370411 2.794453 4.850854 1.374436 2.415082 0.000000 2.728529 4.942021 5.943550 4.170355 3.657870 4.954187 8.162774 2.765299 2.416942 4.668229 2.438368 1.373842 1.413429 0.000000 8.740434 5.826573 1.392273 4.748885 2.837255 3.636930 2.261416 5.036627 4.193803 2.488691 6.419847 5.104252 6.986178 6.434760 0.000000 8.971198 4.813064 1.382811 4.096283 3.637551 2.783631 1.306664 4.978151 4.744552 2.493848 6.343017 6.020583 7.285842 7.161440 2.227699 0.000000 10.012322 6.640994 2.189735 5.695270 4.141858 4.454950 1.388584 6.196264 5.484719 3.552387 7.596563 6.455335 8.261113 7.774282 1.361028 2.152272 0.000000 2.883821 2.464135 6.053415 2.674798 4.576493 3.983804 8.034937 2.159268 3.443229 4.690189 1.080395 3.910995 2.156616 3.429515 7.144869 6.765159 8.235799 0.000000 4.872493 5.665670 4.870565 4.552819 2.635853 4.775742 6.980331 3.400606 2.153806 3.929538 3.913455 1.082784 3.406197 2.143967 4.938728 6.232038 6.296559 4.993697 0.000000 2.849939 6.001817 6.860901 5.253106 4.541212 6.015414 9.068046 3.847869 3.402579 5.643866 3.406311 2.135915 2.163619 1.082808 7.218559 8.125361 8.575336 4.311706 2.479856 0.000000 8.426294 6.203994 2.162383 5.027276 2.618130 4.105928 3.320494 5.013604 3.928194 2.791904 6.328382 4.573477 6.687462 5.943086 1.075466 3.251473 2.235415 7.171293 4.213331 6.613635 0.000000 8.881428 4.251787 2.156075 3.791022 4.091647 2.549402 2.134072 4.908574 4.984148 2.807587 6.186486 6.351971 7.275921 7.360091 3.254884 1.077185 3.205389 6.441177 6.727144 8.382035 4.230691 0.000000 10.934880 7.717928 3.245931 6.756274 5.030322 5.528315 2.158982 7.194567 6.387714 4.575550 8.588368 7.245776 9.180621 8.595498 2.194509 3.175050 1.079022 9.265727 6.961871 9.330954 2.753075 4.191152 0.000000 C10H6ClN5O 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 0 241.59289999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;3;4;5;6;7;2;18;19;20;21;22;23/rA:23nCl0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:5.0163,-.0455,.0001;.5159,2.7374,.0003;-2.9476,-.1455,0;.1247,1.5526,-.0004;-.8047,-1.0468,-.0002;-1.1671,1.3189,-.0001;-5.1143,.339,0;1.0556,.4993,-.0002;.5336,-.8149,-.0002;-1.5567,.0228,0;2.4321,.7669,0;1.4526,-1.889,-.0001;3.2825,-.3129,0;2.8043,-1.6429,0;-3.6244,-1.3623,.0001;-3.9104,.847,-.0001;-4.9466,-1.0394,.0003;2.7892,1.7866,0;1.0684,-2.9013,-.0001;3.5095,-2.4646,.0001;-3.1021,-2.3024,.0001;-3.6511,1.8925,-.0002;-5.791,-1.7112,.0004; 1.3917104 0.2038644 0.1778170 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= 426 426 426 426 426 MxSgAt= 23 MxSgA2= 23. 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= 418 RedAO= T EigKep= 1.29D-06 NBF= 418 NBsUse= 416 1.00D-06 EigRej= 9.84D-07 NBFU= 416 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= 426 426 426 426 426 MxSgAt= 23 MxSgA2= 23. 1 2.04561398e+00 -2.22697007e+00 2.54447233e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.014565034 0.002414269 -0.000006058 0.010864708 0.031519059 -0.000034434 0.001857780 -0.000701821 0.000005589 0.003034259 -0.015462749 0.000032460 -0.000715726 -0.011861764 0.000011229 -0.017071568 0.006250703 -0.000009162 -0.015173831 0.004086533 -0.000004439 0.006517761 0.000008740 -0.000007178 0.004344707 -0.004864955 0.000003416 -0.001673386 0.001904460 -0.000012509 0.000567661 0.005106068 -0.000004629 -0.001430090 -0.004826002 0.000008355 -0.006435049 -0.003086016 0.000005849 0.003207696 -0.004424347 0.000003644 0.001363188 -0.010662443 0.000022053 0.004870786 0.015272501 -0.000017227 -0.008420308 -0.009672847 0.000000850 -0.001338849 0.000375716 -0.000000232 -0.000745070 -0.000727755 0.000000023 0.001139934 -0.000262518 -0.000000493 0.000287882 0.000629103 0.000000364 0.000641853 -0.000710605 0.000002375 -0.000259372 -0.000303332 0.000000154 0.031519059 0.006667342 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1194.03141549266 -1194.03141912007 -0.000003627412 -1194.03141874859 0.000000371475 -1194.03141935788 -0.000000609284 -1194.03141937745 -0.000000019570 -1194.03141938163 -0.000000004179 -1194.03141938206 -0.000000000439 -1194.03141938212 -0.000000000055 -1194.03141938218 -0.000000000065 -1194.03141938216 0.000000000022 -1194.03141938 10 1.190052244816e+03 -5.212271547652e+03 1.622984511159e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324234347 LenY= 11324044681 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) PT5614.100S 2023-01-25T21:18:28.000 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 Cl O N N N N N C C C C C C C C C C H H H H H H 0.385692 -0.065439 0.003395 0.212282 -0.105357 -0.364506 -0.252823 -0.076355 0.709353 0.396673 -0.963304 -1.001124 0.738775 -0.486052 0.070689 0.023873 -0.343570 0.200759 0.178042 0.196680 0.186489 0.188636 0.167192 -0.00000 -101.57300 -19.16069 -14.54326 -14.40059 -14.38706 -14.34907 -14.31594 -10.32263 -10.26744 -10.26230 -10.26117 -10.24193 -10.21850 -10.21704 -10.21168 -10.20882 -10.19872 -9.48754 -7.25219 -7.24245 -7.24191 -1.20369 -1.06576 -1.02375 -0.95948 -0.92963 -0.90804 -0.86993 -0.82682 -0.78935 -0.76545 -0.72706 -0.71712 -0.65800 -0.63309 -0.61733 -0.59115 -0.57847 -0.55577 -0.54814 -0.53881 -0.50681 -0.49063 -0.47857 -0.47172 -0.46287 -0.44907 -0.43341 -0.42801 -0.42235 -0.40928 -0.40822 -0.37346 -0.36695 -0.33588 -0.31949 -0.31405 -0.31107 -0.30739 -0.29980 -0.29686 -0.25777 -0.25081 -0.11989 -0.07286 -0.03321 -0.01167 -0.00261 0.00213 0.01460 0.02483 0.03039 0.03337 0.03913 0.04118 0.04515 0.04824 0.05445 0.05796 0.06015 0.07080 0.07954 0.08195 0.08243 0.08265 0.09264 0.09640 0.10544 0.11162 0.11270 0.11955 0.12814 0.12976 0.13184 0.13810 0.13862 0.14013 0.14302 0.14347 0.15431 0.16313 0.16529 0.17154 0.17685 0.17845 0.18193 0.18405 0.19167 0.19170 0.19734 0.19870 0.20091 0.20818 0.21446 0.21703 0.21881 0.22290 0.22332 0.22781 0.22961 0.23340 0.23595 0.24402 0.24598 0.24909 0.25542 0.25932 0.25940 0.26201 0.26321 0.26501 0.27521 0.28068 0.29082 0.29471 0.29580 0.30041 0.30164 0.30947 0.31746 0.32087 0.32848 0.33361 0.34293 0.36348 0.36810 0.37304 0.38445 0.39462 0.40540 0.41014 0.42588 0.43633 0.44151 0.44597 0.45191 0.45474 0.47001 0.47253 0.49203 0.51231 0.52114 0.52202 0.52230 0.53116 0.54420 0.54742 0.56084 0.56810 0.56841 0.57649 0.58828 0.59436 0.60138 0.60848 0.62205 0.62474 0.64097 0.64915 0.65000 0.66014 0.67531 0.68573 0.69309 0.70841 0.72298 0.73629 0.74790 0.75086 0.76780 0.77592 0.80027 0.81358 0.81991 0.82052 0.82838 0.83379 0.84039 0.84433 0.84797 0.84850 0.86565 0.86599 0.87667 0.88066 0.89176 0.89469 0.91128 0.92380 0.93172 0.93320 0.93866 0.94746 0.95609 0.95922 0.97209 0.97455 0.99265 0.99655 1.00234 1.02562 1.02640 1.04040 1.04615 1.04834 1.05986 1.07304 1.08417 1.09522 1.12059 1.12070 1.12874 1.15548 1.16619 1.17655 1.18391 1.18441 1.18755 1.22419 1.25248 1.27514 1.27703 1.28450 1.29066 1.32503 1.33202 1.33407 1.43416 1.44188 1.44785 1.47984 1.48381 1.51630 1.53211 1.53327 1.55276 1.55899 1.56364 1.58272 1.59403 1.61164 1.62166 1.63243 1.64423 1.65406 1.67330 1.68922 1.71771 1.72646 1.72931 1.73601 1.74680 1.76930 1.78213 1.81533 1.82613 1.83996 1.85249 1.86193 1.88748 1.90269 1.90649 1.93102 1.93678 1.95187 1.96456 1.98407 2.03710 2.04485 2.04942 2.07531 2.07549 2.11321 2.14351 2.14849 2.15826 2.17805 2.18424 2.19656 2.25833 2.26168 2.27031 2.28622 2.32635 2.35056 2.35164 2.38830 2.39648 2.42095 2.42358 2.45065 2.46809 2.48393 2.53802 2.54692 2.55491 2.56212 2.57868 2.60342 2.60815 2.62775 2.63951 2.65761 2.66705 2.67726 2.69237 2.70680 2.73188 2.74192 2.75639 2.76826 2.77715 2.78033 2.78581 2.78619 2.80294 2.82837 2.84608 2.85045 2.86616 2.87281 2.89829 2.90650 2.92149 2.92699 2.94666 2.97771 2.98134 3.04326 3.12342 3.13979 3.18674 3.20581 3.20867 3.26158 3.30075 3.31056 3.36057 3.40605 3.43309 3.45135 3.50188 3.54586 3.58301 3.62358 3.64920 3.68722 3.72045 3.74495 3.75237 3.75657 3.83243 3.85126 3.85170 3.88883 3.92308 3.94419 3.96208 4.06114 4.10948 4.16351 4.17872 4.40775 4.48581 4.56652 4.68680 4.76371 4.80296 4.91766 4.98868 5.13431 5.23136 5.32404 5.51568 6.05041 9.76716 23.54694 23.78296 23.84396 23.88245 23.90122 23.93100 23.97969 24.07954 24.15015 24.18265 25.81378 26.12148 26.59669 35.38715 35.52459 35.58092 35.67637 35.70701 49.95123 215.75786 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 Cl O N N N N N C C C C C C C C C C H H H H H H 0.399485 -0.074770 0.002547 0.226279 -0.099409 -0.377436 -0.253896 -0.169739 0.742734 0.357086 -0.931294 -0.959171 0.741187 -0.500230 0.084240 0.024473 -0.348097 0.203080 0.181369 0.199737 0.188324 0.192374 0.171128 -0.00000 2.00453377e+00 -2.33350256e+00 -3.87947157e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0950 -5.9312 -0.0010 7.8191 -127.1431 -105.0381 -105.4749 3.0316 -0.0011 -0.0037 -14.5911 7.5139 7.0771 3.0316 -0.0011 -0.0037 169.3580 -52.4927 -0.0002 8.4074 -57.1414 0.0057 9.2011 7.7294 -0.0044 0.0043 -7292.8669 -1051.1861 -113.7003 299.1547 -0.0388 -28.7822 -0.0163 0.0072 0.0008 -1090.5846 -1121.6743 -199.6034 -0.0281 -0.0031 -1.9431 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1194.0314194 6.521E-9 7.893E-5 -10.8541055,5.5924188,5.2616867,2.2319291,-0.0027853,-0.003118 C01 [X(C10H6Cl1N5O1)] 2.0076494 -2.3308218 0.0019156 -0.000002782 -0.000002336 0.000001384 0.000060176 0.000004077 -0.000052007 0.000126786 0.000020418 -0.000012424 -0.000024111 -0.000077858 0.000128811 0.000190905 0.000000842 0.000009412 0.000135087 -0.000156737 -0.000022334 0.000002369 0.000048234 0.000011304 -0.000317340 0.000262909 -0.000026415 -0.000134663 -0.000101441 -0.000006346 -0.000136252 0.000128003 -0.000031397 0.000108851 -0.000073128 -0.000008407 0.000035909 -0.000060092 0.000002177 0.000039030 0.000134405 -0.000001181 -0.000037640 -0.000064684 0.000001193 0.000087018 -0.000039882 0.000021885 -0.000038922 -0.000032237 0.000005114 -0.000076115 0.000006503 -0.000018945 0.000010352 0.000007451 0.000000419 -0.000007013 0.000001598 -0.000000637 -0.000009752 -0.000008843 -0.000000291 -0.000002329 -0.000004738 0.000001994 -0.000010652 0.000000720 -0.000000803 0.000001087 0.000006816 -0.000002507 241.59289999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;3;4;5;6;7;2;18;19;20;21;22;23/rA:23nCl0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:4.9697,-.0579,.0002;.4656,2.7189,-.0024;-2.9941,-.1686,.0003;.0759,1.5337,-.0018;-.85,-1.067,.001;-1.2155,1.2983,-.0013;-5.1614,.313,-.0001;1.0083,.4816,-.0006;.488,-.8334,.0007;-1.6034,.0016,.0001;2.3844,.751,-.0008;1.4085,-1.9061,.0019;3.2363,-.3276,.0004;2.7598,-1.6583,.0017;-3.6692,-1.3862,.0016;-3.9582,.8227,-.0007;-4.9919,-1.0651,.0015;2.7401,1.7712,-.0018;1.0256,-2.919,.0029;3.4661,-2.479,.0026;-3.1457,-2.3257,.0026;-3.7003,1.8685,-.0019;-5.8354,-1.738,.0024; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization triazoxide CONF2 octanol EM64L-G16RevC.01 63 C1[X(C10H6ClN5O)] 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 0 241.59289999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;3;4;5;6;7;2;18;19;20;21;22;23/rA:23nCl0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:4.9697,-.0579,.0002;.4656,2.7189,-.0024;-2.9941,-.1686,.0003;.0759,1.5337,-.0018;-.85,-1.067,.001;-1.2155,1.2983,-.0013;-5.1614,.313,-.0001;1.0083,.4816,-.0006;.488,-.8334,.0007;-1.6034,.0016,.0001;2.3844,.751,-.0008;1.4085,-1.9061,.0019;3.2363,-.3276,.0004;2.7598,-1.6583,.0017;-3.6692,-1.3862,.0016;-3.9582,.8227,-.0007;-4.9919,-1.0651,.0015;2.7401,1.7712,-.0018;1.0256,-2.919,.0029;3.4661,-2.479,.0026;-3.1457,-2.3257,.0026;-3.7003,1.8685,-.0019;-5.8354,-1.738,.0024; Optimization triazoxide 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 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_mode_of_action/triazoxide/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 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 11 11 12 12 13 14 15 15 16 17 13 4 10 15 16 6 8 9 10 10 16 17 9 11 12 13 18 14 19 14 20 17 21 22 23 1.7543 1.2477 1.401 1.3923 1.3828 1.3127 1.4058 1.3582 1.3075 1.3535 1.3067 1.3886 1.4141 1.4023 1.4136 1.3744 1.0804 1.3738 1.0828 1.4134 1.0828 1.361 1.0755 1.0772 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 15 2 2 6 9 4 16 4 4 9 5 5 8 3 3 5 8 8 13 9 9 14 1 1 11 12 12 13 3 3 17 3 3 7 7 7 15 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 15 16 16 6 8 8 10 10 17 9 11 11 8 12 12 5 6 6 13 18 18 14 19 19 11 14 14 13 20 20 17 21 21 7 22 22 15 23 23 125.9847 127.2287 106.7866 118.5303 120.2546 121.2151 115.2806 116.9859 105.9425 116.8658 120.4694 122.6648 121.4932 120.7256 117.7812 118.2102 113.6304 128.1593 117.2232 120.3008 122.476 120.2383 118.6624 121.0993 119.4575 118.5448 121.9977 120.0949 120.3254 119.5798 105.3639 121.8626 132.7735 111.2495 121.9431 126.8074 110.6575 121.5677 127.7748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 16 16 10 10 16 16 10 10 15 15 2 8 2 2 6 6 10 10 9 9 4 4 17 17 16 16 4 4 11 11 4 4 9 9 5 5 8 8 8 8 18 18 9 9 19 19 1 1 11 11 3 3 21 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 10 10 10 10 15 15 15 15 16 16 16 16 6 6 8 8 8 8 9 9 10 10 10 10 16 16 17 17 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 5 6 5 6 17 21 17 21 7 22 7 22 10 10 9 11 9 11 8 12 3 6 3 5 3 22 15 23 5 12 5 12 13 18 13 18 14 19 14 19 1 14 1 14 13 20 13 20 12 20 12 20 7 23 7 23 0.0057 -179.999 -179.9883 0.0069 179.9953 0.0018 -0.0097 179.9968 -179.9998 -0.0014 0.0052 -179.9963 -179.9643 -0.0199 179.9644 -0.035 0.021 -179.9784 -0.0062 179.9906 -179.9976 0.0079 -179.9895 0.0052 0.0015 -179.9969 -0.008 179.9975 -0.0073 179.9958 179.9921 -0.0048 -179.9963 0.0005 0.0044 -179.9988 -179.9949 0.0034 0.0021 -179.9997 179.9972 -0.0013 0.0005 -179.998 0.0008 179.9994 -179.9974 0.0012 -179.9998 0.0016 -0.0013 -179.9999 0.011 -179.9949 -179.9966 -0.0025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00291 0.00675 0.01008 0.01186 0.01504 0.01634 0.01744 0.01787 0.01940 0.02061 0.02365 0.02568 0.02582 0.02635 0.02851 0.03019 0.04236 0.05191 0.05798 0.05911 0.09737 0.10686 0.11124 0.11245 0.11601 0.12230 0.15701 0.17417 0.18398 0.19269 0.19644 0.20930 0.21870 0.22031 0.22764 0.23954 0.24515 0.25599 0.27931 0.30280 0.31272 0.34000 0.34556 0.36208 0.36298 0.36997 0.37046 0.37555 0.37937 0.39003 0.39579 0.40802 0.41943 0.42551 0.44050 0.46641 0.46854 0.48256 0.49771 0.51321 0.57600 0.59154 0.63864 Angle between quadratic step and forces= 35.32 degrees. 1 2 0.00021151 0.00000005 0.00000005 0.00000002 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 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 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 3.31507 2.35775 2.64757 2.63101 2.61313 2.48062 2.65652 2.56664 2.47074 2.55771 2.46924 2.62404 2.67233 2.64994 2.67126 2.59731 2.04165 2.59619 2.04616 2.67099 2.04621 2.57197 2.03234 2.03558 2.03906 2.19885 2.22056 1.86378 2.06874 2.09884 2.11560 2.01203 2.04179 1.84905 2.03969 2.10259 2.14090 2.12046 2.10706 2.05567 2.06316 1.98323 2.23680 2.04593 2.09964 2.13761 2.09855 2.07105 2.11358 2.08493 2.06900 2.12926 2.09605 2.10007 2.08706 1.83895 2.12690 2.31733 1.94167 2.12831 2.21321 1.93134 2.12176 2.23009 0.00010 -3.14158 -3.14139 0.00012 3.14151 0.00003 -0.00017 3.14154 -3.14159 -0.00002 0.00009 -3.14153 -3.14097 -0.00035 3.14097 -0.00061 0.00037 -3.14122 -0.00011 3.14143 -3.14155 0.00014 -3.14141 0.00009 0.00003 -3.14154 -0.00014 3.14155 -0.00013 3.14152 3.14146 -0.00008 -3.14153 0.00001 0.00008 -3.14157 -3.14150 0.00006 0.00004 -3.14159 3.14154 -0.00002 0.00001 -3.14156 0.00001 3.14158 -3.14155 0.00002 -3.14159 0.00003 -0.00002 -3.14159 0.00019 -3.14150 -3.14153 -0.00004 -0.00000 0.00002 -0.00009 0.00001 0.00003 -0.00010 -0.00020 -0.00017 0.00005 -0.00009 -0.00002 0.00001 0.00008 0.00011 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00010 0.00000 0.00009 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00009 -0.00004 -0.00005 -0.00001 0.00006 -0.00001 0.00007 0.00001 -0.00007 -0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00002 0.00004 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00015 -0.00029 0.00008 0.00007 -0.00013 -0.00085 -0.00052 0.00029 -0.00039 -0.00008 0.00005 0.00032 0.00042 0.00022 -0.00020 0.00003 -0.00014 -0.00000 0.00035 0.00000 0.00016 0.00000 0.00000 -0.00002 -0.00001 0.00005 -0.00004 0.00019 0.00000 -0.00019 0.00002 0.00028 -0.00003 0.00026 0.00016 -0.00042 -0.00016 -0.00001 0.00018 -0.00007 0.00027 -0.00020 0.00027 -0.00011 -0.00016 -0.00000 -0.00013 0.00013 0.00010 -0.00006 -0.00004 0.00001 -0.00006 0.00005 -0.00004 0.00006 -0.00003 0.00009 0.00001 -0.00010 0.00001 -0.00003 0.00002 -0.00010 -0.00002 -0.00020 -0.00012 0.00009 -0.00003 0.00017 0.00005 -0.00001 0.00002 -0.00009 -0.00006 -0.00062 0.00035 0.00062 0.00061 -0.00037 -0.00037 0.00011 0.00016 -0.00005 -0.00014 -0.00018 -0.00009 -0.00003 -0.00005 0.00014 0.00004 0.00013 0.00007 0.00013 0.00008 -0.00007 -0.00001 -0.00007 -0.00002 -0.00009 -0.00006 -0.00003 -0.00000 0.00005 0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 0.00002 -0.00000 -0.00019 -0.00009 -0.00006 0.00004 -0.00006 0.00015 -0.00029 0.00008 0.00007 -0.00013 -0.00085 -0.00052 0.00029 -0.00039 -0.00008 0.00005 0.00032 0.00042 0.00022 -0.00020 0.00003 -0.00014 -0.00000 0.00035 0.00000 0.00016 0.00000 0.00000 -0.00002 -0.00001 0.00005 -0.00004 0.00019 0.00000 -0.00019 0.00002 0.00028 -0.00003 0.00026 0.00016 -0.00042 -0.00016 -0.00001 0.00018 -0.00007 0.00027 -0.00020 0.00027 -0.00011 -0.00016 -0.00000 -0.00013 0.00013 0.00010 -0.00006 -0.00004 0.00001 -0.00006 0.00005 -0.00004 0.00006 -0.00003 0.00009 0.00001 -0.00010 0.00001 -0.00003 0.00002 -0.00010 -0.00002 -0.00020 -0.00012 0.00009 -0.00003 0.00017 0.00005 -0.00001 0.00002 -0.00009 -0.00006 -0.00062 0.00035 0.00062 0.00061 -0.00037 -0.00037 0.00011 0.00016 -0.00005 -0.00014 -0.00018 -0.00009 -0.00003 -0.00005 0.00014 0.00004 0.00013 0.00007 0.00013 0.00008 -0.00007 -0.00001 -0.00007 -0.00002 -0.00009 -0.00006 -0.00003 -0.00000 0.00005 0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 0.00002 -0.00000 -0.00019 -0.00009 -0.00006 0.00004 3.31501 2.35791 2.64728 2.63109 2.61320 2.48048 2.65567 2.56613 2.47103 2.55732 2.46916 2.62409 2.67265 2.65035 2.67147 2.59710 2.04168 2.59605 2.04616 2.67134 2.04621 2.57213 2.03234 2.03559 2.03904 2.19884 2.22061 1.86373 2.06893 2.09884 2.11541 2.01205 2.04207 1.84902 2.03995 2.10275 2.14049 2.12029 2.10705 2.05584 2.06309 1.98350 2.23660 2.04620 2.09954 2.13745 2.09855 2.07092 2.11371 2.08502 2.06894 2.12922 2.09606 2.10001 2.08711 1.83891 2.12697 2.31730 1.94177 2.12832 2.21310 1.93135 2.12173 2.23011 -0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 3.14159 -0.00000 3.14159 0.00000 0.00000 -3.14159 -0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 -0.00000 3.14159 0.00000 -3.14159 0.00000 -3.14159 3.14159 -0.00000 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00000 -0.00000 3.14159 0.00000 3.14159 -3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000039 0.000721 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.721728e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 5 5 6 7 7 8 8 9 11 11 12 12 13 14 15 15 16 17 13 4 10 15 16 6 8 9 10 10 16 17 9 11 12 13 18 14 19 14 20 17 21 22 23 1.7543 1.2477 1.401 1.3923 1.3828 1.3127 1.4058 1.3582 1.3075 1.3535 1.3067 1.3886 1.4141 1.4023 1.4136 1.3744 1.0804 1.3738 1.0828 1.4134 1.0828 1.361 1.0755 1.0772 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 10 15 2 2 6 9 4 16 4 4 9 5 5 8 3 3 5 8 8 13 9 9 14 1 1 11 12 12 13 3 3 17 3 3 7 7 7 15 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 15 16 16 6 8 8 10 10 17 9 11 11 8 12 12 5 6 6 13 18 18 14 19 19 11 14 14 13 20 20 17 21 21 7 22 22 15 23 23 125.9847 127.2287 106.7866 118.5303 120.2546 121.2151 115.2806 116.9859 105.9425 116.8658 120.4694 122.6648 121.4932 120.7256 117.7812 118.2102 113.6304 128.1593 117.2232 120.3008 122.476 120.2383 118.6624 121.0993 119.4575 118.5448 121.9977 120.0949 120.3254 119.5798 105.3639 121.8626 132.7735 111.2495 121.9431 126.8074 110.6575 121.5677 127.7748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 16 16 10 10 16 16 10 10 15 15 2 8 2 2 6 6 10 10 9 9 4 4 17 17 16 16 4 4 11 11 4 4 9 9 5 5 8 8 8 8 18 18 9 9 19 19 1 1 11 11 3 3 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 10 10 10 10 15 15 15 15 16 16 16 16 6 6 8 8 8 8 9 9 10 10 10 10 16 16 17 17 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 5 6 5 6 17 21 17 21 7 22 7 22 10 10 9 11 9 11 8 12 3 6 3 5 3 22 15 23 5 12 5 12 13 18 13 18 14 19 14 19 1 14 1 14 13 20 13 20 12 20 12 20 7 23 7 0.0057 180.001 -179.9883 0.0069 -180.0047 0.0018 -0.0097 179.9968 180.0002 -0.0014 0.0052 -179.9963 180.0357 -0.0199 179.9644 -0.035 0.021 -179.9784 -0.0062 179.9906 180.0024 0.0079 -179.9895 0.0052 0.0015 180.0031 -0.008 -180.0025 -0.0073 -180.0042 179.9921 -0.0048 180.0037 0.0005 0.0044 -179.9988 -179.9949 0.0034 0.0021 -179.9997 -180.0028 -0.0013 0.0005 180.002 0.0008 -180.0006 -179.9974 0.0012 180.0002 0.0016 -0.0013 180.0001 0.011 180.0051 -179.9966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 435 A 418 A 418 677 435 63 63 1205.2253548084 23 23 23 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 -0.0197493623 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.291316 0.000000 7.964513 4.506332 0.000000 5.146091 1.247669 3.510345 0.000000 5.906508 4.008010 2.324686 2.760597 0.000000 6.332112 2.200981 2.305432 1.312685 2.393345 0.000000 10.137854 6.119719 2.220195 5.377655 4.526880 4.067025 0.000000 3.997992 2.302236 4.054791 1.405772 2.418932 2.368974 6.171943 0.000000 4.548300 3.552373 3.544917 2.402642 1.358209 2.728661 5.764497 1.414134 0.000000 6.573349 3.415383 1.401036 2.273212 1.307460 1.353484 3.571593 2.655406 2.251866 0.000000 2.708868 2.748589 5.456534 2.437581 3.710337 3.641271 7.558501 1.402286 2.471183 4.057631 0.000000 4.012243 4.720214 4.733001 3.688914 2.409312 4.141660 6.934532 2.421027 1.413567 3.565198 2.830706 0.000000 1.754259 4.118042 6.232366 3.667742 4.152624 4.739377 8.422060 2.370411 2.794453 4.850854 1.374436 2.415082 0.000000 2.728529 4.942021 5.943550 4.170355 3.657870 4.954187 8.162774 2.765299 2.416942 4.668229 2.438368 1.373842 1.413429 0.000000 8.740434 5.826573 1.392273 4.748885 2.837255 3.636930 2.261416 5.036627 4.193803 2.488691 6.419847 5.104252 6.986178 6.434760 0.000000 8.971198 4.813064 1.382811 4.096283 3.637551 2.783631 1.306664 4.978151 4.744552 2.493848 6.343017 6.020583 7.285842 7.161440 2.227699 0.000000 10.012322 6.640994 2.189735 5.695270 4.141858 4.454950 1.388584 6.196264 5.484719 3.552387 7.596563 6.455335 8.261113 7.774282 1.361028 2.152272 0.000000 2.883821 2.464135 6.053415 2.674798 4.576493 3.983804 8.034937 2.159268 3.443229 4.690189 1.080395 3.910995 2.156616 3.429515 7.144869 6.765159 8.235799 0.000000 4.872493 5.665670 4.870565 4.552819 2.635853 4.775742 6.980331 3.400606 2.153806 3.929538 3.913455 1.082784 3.406197 2.143967 4.938728 6.232038 6.296559 4.993697 0.000000 2.849939 6.001817 6.860901 5.253106 4.541212 6.015414 9.068046 3.847869 3.402579 5.643866 3.406311 2.135915 2.163619 1.082808 7.218559 8.125361 8.575336 4.311706 2.479856 0.000000 8.426294 6.203994 2.162383 5.027276 2.618130 4.105928 3.320494 5.013604 3.928194 2.791904 6.328382 4.573477 6.687462 5.943086 1.075466 3.251473 2.235415 7.171293 4.213331 6.613635 0.000000 8.881428 4.251787 2.156075 3.791022 4.091647 2.549402 2.134072 4.908574 4.984148 2.807587 6.186486 6.351971 7.275921 7.360091 3.254884 1.077185 3.205389 6.441177 6.727144 8.382035 4.230691 0.000000 10.934880 7.717928 3.245931 6.756274 5.030322 5.528315 2.158982 7.194567 6.387714 4.575550 8.588368 7.245776 9.180621 8.595498 2.194509 3.175050 1.079022 9.265727 6.961871 9.330954 2.753075 4.191152 0.000000 C10H6ClN5O 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 0 241.59289999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;3;4;5;6;7;2;18;19;20;21;22;23/rA:23nCl0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:5.0163,-.0455,.0001;.5159,2.7374,.0003;-2.9476,-.1455,0;.1247,1.5526,-.0004;-.8047,-1.0468,-.0002;-1.1671,1.3189,-.0001;-5.1143,.339,0;1.0556,.4993,-.0002;.5336,-.8149,-.0002;-1.5567,.0228,0;2.4321,.7669,0;1.4526,-1.889,-.0001;3.2825,-.3129,0;2.8043,-1.6429,0;-3.6244,-1.3623,.0001;-3.9104,.847,-.0001;-4.9466,-1.0394,.0003;2.7892,1.7866,0;1.0684,-2.9013,-.0001;3.5095,-2.4646,.0001;-3.1021,-2.3024,.0001;-3.6511,1.8925,-.0002;-5.791,-1.7112,.0004; 1.3917104 0.2038644 0.1778170 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= 418 RedAO= T EigKep= 1.29D-06 NBF= 418 NBsUse= 416 1.00D-06 EigRej= 9.84D-07 NBFU= 416 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= 426 426 426 426 426 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1194.03141938215 -1194.03141938 1 1.190052243781e+03 -5.212271545858e+03 1.622984510399e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324234347 LenY= 11324044681 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7100 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3875837683. 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= 87571 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 3.09D-14 1.39D-09 XBig12= 4.37D+02 1.06D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.09D-14 1.39D-09 XBig12= 1.24D+02 1.93D+00. 69 vectors produced by pass 2 Test12= 3.09D-14 1.39D-09 XBig12= 1.25D+00 1.56D-01. 69 vectors produced by pass 3 Test12= 3.09D-14 1.39D-09 XBig12= 6.12D-03 8.62D-03. 69 vectors produced by pass 4 Test12= 3.09D-14 1.39D-09 XBig12= 2.27D-05 5.64D-04. 69 vectors produced by pass 5 Test12= 3.09D-14 1.39D-09 XBig12= 4.83D-08 2.48D-05. 41 vectors produced by pass 6 Test12= 3.09D-14 1.39D-09 XBig12= 7.61D-11 8.14D-07. 3 vectors produced by pass 7 Test12= 3.09D-14 1.39D-09 XBig12= 1.05D-13 3.41D-08. 1 vectors produced by pass 8 Test12= 3.09D-14 1.39D-09 XBig12= 1.37D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 459 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.571 -10.803 266.457 0.000 0.004 110.379 431.626 -9.996 349.727 0.002 0.008 131.067 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8398.500S 2023-01-25T21:36:07.000 -101.57300 -19.16069 -14.54326 -14.40059 -14.38706 -14.34907 -14.31594 -10.32263 -10.26744 -10.26230 -10.26117 -10.24193 -10.21850 -10.21704 -10.21168 -10.20882 -10.19872 -9.48754 -7.25219 -7.24245 -7.24191 -1.20369 -1.06576 -1.02375 -0.95948 -0.92963 -0.90804 -0.86993 -0.82682 -0.78935 -0.76545 -0.72706 -0.71712 -0.65800 -0.63309 -0.61733 -0.59115 -0.57847 -0.55577 -0.54814 -0.53881 -0.50681 -0.49063 -0.47857 -0.47172 -0.46287 -0.44907 -0.43341 -0.42801 -0.42235 -0.40928 -0.40822 -0.37346 -0.36695 -0.33588 -0.31949 -0.31405 -0.31107 -0.30739 -0.29980 -0.29686 -0.25777 -0.25081 -0.11989 -0.07286 -0.03321 -0.01167 -0.00261 0.00213 0.01460 0.02483 0.03039 0.03337 0.03913 0.04118 0.04515 0.04824 0.05445 0.05796 0.06015 0.07080 0.07954 0.08195 0.08243 0.08265 0.09264 0.09640 0.10544 0.11162 0.11270 0.11955 0.12814 0.12976 0.13184 0.13810 0.13862 0.14013 0.14302 0.14347 0.15431 0.16314 0.16529 0.17154 0.17685 0.17845 0.18193 0.18405 0.19167 0.19170 0.19734 0.19870 0.20091 0.20818 0.21446 0.21703 0.21881 0.22290 0.22332 0.22781 0.22961 0.23340 0.23595 0.24402 0.24598 0.24909 0.25542 0.25932 0.25940 0.26201 0.26321 0.26501 0.27521 0.28068 0.29082 0.29471 0.29580 0.30041 0.30164 0.30947 0.31746 0.32087 0.32848 0.33361 0.34293 0.36348 0.36810 0.37304 0.38445 0.39462 0.40540 0.41014 0.42588 0.43633 0.44151 0.44597 0.45191 0.45474 0.47001 0.47253 0.49203 0.51231 0.52114 0.52202 0.52230 0.53116 0.54420 0.54742 0.56084 0.56810 0.56841 0.57649 0.58828 0.59436 0.60138 0.60848 0.62205 0.62474 0.64097 0.64915 0.65000 0.66014 0.67531 0.68573 0.69309 0.70841 0.72298 0.73629 0.74790 0.75086 0.76780 0.77592 0.80027 0.81358 0.81991 0.82052 0.82838 0.83379 0.84039 0.84433 0.84797 0.84850 0.86565 0.86599 0.87667 0.88066 0.89176 0.89469 0.91128 0.92380 0.93172 0.93320 0.93866 0.94746 0.95609 0.95922 0.97209 0.97455 0.99265 0.99655 1.00234 1.02562 1.02640 1.04040 1.04615 1.04834 1.05986 1.07304 1.08417 1.09522 1.12059 1.12070 1.12874 1.15548 1.16619 1.17655 1.18391 1.18441 1.18755 1.22419 1.25248 1.27514 1.27703 1.28450 1.29066 1.32503 1.33202 1.33407 1.43416 1.44188 1.44785 1.47984 1.48381 1.51630 1.53211 1.53327 1.55276 1.55899 1.56364 1.58272 1.59403 1.61164 1.62166 1.63243 1.64423 1.65406 1.67330 1.68922 1.71771 1.72646 1.72931 1.73601 1.74680 1.76930 1.78213 1.81533 1.82613 1.83996 1.85249 1.86193 1.88748 1.90269 1.90649 1.93102 1.93678 1.95187 1.96456 1.98407 2.03710 2.04485 2.04942 2.07531 2.07549 2.11321 2.14351 2.14849 2.15826 2.17805 2.18424 2.19656 2.25833 2.26168 2.27031 2.28622 2.32635 2.35056 2.35164 2.38830 2.39648 2.42095 2.42358 2.45065 2.46809 2.48393 2.53802 2.54692 2.55491 2.56212 2.57868 2.60342 2.60815 2.62775 2.63951 2.65761 2.66705 2.67726 2.69237 2.70680 2.73188 2.74192 2.75639 2.76826 2.77715 2.78033 2.78581 2.78619 2.80294 2.82837 2.84608 2.85045 2.86616 2.87281 2.89829 2.90650 2.92149 2.92699 2.94666 2.97771 2.98134 3.04326 3.12342 3.13979 3.18674 3.20581 3.20867 3.26158 3.30075 3.31056 3.36057 3.40605 3.43309 3.45135 3.50188 3.54586 3.58301 3.62358 3.64920 3.68722 3.72045 3.74495 3.75237 3.75657 3.83243 3.85126 3.85170 3.88883 3.92308 3.94419 3.96208 4.06114 4.10948 4.16351 4.17872 4.40775 4.48581 4.56652 4.68680 4.76371 4.80296 4.91766 4.98868 5.13431 5.23136 5.32404 5.51568 6.05041 9.76716 23.54694 23.78296 23.84396 23.88246 23.90122 23.93100 23.97969 24.07954 24.15015 24.18265 25.81378 26.12148 26.59669 35.38715 35.52459 35.58092 35.67637 35.70701 49.95123 215.75786 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 Cl O N N N N N C C C C C C C C C C H H H H H H 0.399485 -0.074771 0.002547 0.226279 -0.099410 -0.377436 -0.253896 -0.169739 0.742734 0.357086 -0.931295 -0.959171 0.741187 -0.500230 0.084240 0.024473 -0.348097 0.203080 0.181369 0.199737 0.188324 0.192374 0.171128 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O N N N N N C C C C C C C C C C 0.399485 -0.074771 0.002547 0.226279 -0.099410 -0.377436 -0.253896 -0.169739 0.742734 0.357086 -0.728215 -0.777802 0.741187 -0.300493 0.272564 0.216847 -0.176969 -0.00000 2.00453384e+00 -2.33350266e+00 -3.87878354e-04 3.98571418e+02 -1.08034433e+01 2.66456945e+02 4.63994247e-04 3.74337444e-03 1.10379238e+02 -12.4991 -4.8198 -0.0008 0.0016 0.0018 3.2478 40.6646 46.7423 108.2984 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.6390 46.7207 108.1698 109.0182 148.9592 193.3921 209.6542 241.3836 273.3896 371.4705 382.0336 388.3596 439.9865 449.6028 539.6713 550.2442 584.5729 612.4704 650.6614 659.5456 685.1447 694.5177 715.5455 752.7363 761.6940 805.6287 842.0424 847.3241 887.6268 892.0143 897.8003 914.4212 949.5678 998.4108 1025.9422 1078.9765 1086.3840 1118.4243 1125.0801 1162.5043 1179.7214 1220.5669 1264.0378 1280.4159 1301.5486 1332.5832 1377.9601 1395.1571 1410.0708 1424.9328 1478.6801 1495.9835 1527.5228 1545.3093 1570.2366 1594.5439 1643.8366 3199.9635 3212.5404 3233.5209 3247.8176 3278.1879 3294.0718 9.4334 4.3209 8.4407 7.6993 6.0407 9.2181 11.6071 8.6190 11.0319 6.5141 8.2504 6.2275 3.8217 9.3346 7.8821 3.4446 10.4615 3.3797 7.7172 3.4476 7.5799 9.9187 7.2121 1.2744 4.8103 7.0748 1.4250 1.5896 8.3914 1.3805 1.4456 6.5999 7.6830 1.3252 3.7415 1.7559 2.0435 1.6373 8.5875 1.7213 8.6434 2.6042 1.5123 1.5535 4.9541 2.6076 5.5380 4.5630 4.9067 7.3968 5.7905 3.5901 4.0431 7.3537 6.0775 8.4738 6.9520 1.0900 1.0970 1.0937 1.0961 1.0991 1.1043 0.0092 0.0056 0.0582 0.0539 0.0790 0.2031 0.3006 0.2959 0.4858 0.5296 0.7095 0.5534 0.4359 1.1117 1.3525 0.6145 2.1063 0.7470 1.9250 0.8836 2.0964 2.8188 2.1757 0.4254 1.6443 2.7054 0.5953 0.6724 3.8953 0.6472 0.6865 3.2515 4.0816 0.7783 2.3203 1.2044 1.4210 1.2067 6.4045 1.3706 7.0875 2.2859 1.4237 1.5006 4.9447 2.7282 6.1955 5.2329 5.7481 8.8487 7.4596 4.7338 5.5583 10.3463 8.8289 12.6941 11.0683 6.5759 6.6706 6.7378 6.8119 6.9590 7.0600 1.0833 0.0830 0.7547 0.6171 4.3969 3.7125 0.3115 0.2556 1.3226 4.7700 1.6612 8.2645 0.0083 37.0796 0.0662 24.7155 2.5928 15.9555 20.6563 34.5085 0.8436 56.6386 11.7843 61.2422 5.3993 1.5982 50.8100 50.3039 108.3845 1.3029 26.4943 3.0492 49.0871 0.2470 242.9685 67.7876 8.0013 64.3514 44.9147 70.3985 69.0507 58.5792 124.3014 39.8696 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1194.0314194 2.678E-9 7.893E-5 0.1566262 0.1691242 -1193.8622952 -1193.861351 -1193.9152917 -10.8541061,5.5924185,5.2616877,2.2319226,-0.0027854,-0.003118 C01 [X(C10H6Cl1N5O1)] 2.0076495 -2.3308219 0.0019157 -1.3171364 0.0425661 -0.0000738 -0.2103642 -0.0914782 0.0000209 0.0001501 0.0000116 -0.0668145 -0.6256651 -0.5479748 0.0005555 -0.2561959 -2.4627263 0.0020737 0.0000971 0.0009697 -0.3945083 -3.0342589 0.0159582 0.0001432 -0.0613698 -0.1370487 0.0000318 0.0000315 0.0000597 -0.1271284 1.6249248 0.3366175 -0.0001811 0.1218009 3.132857 -0.0027888 0.0000955 -0.0018284 0.2338729 -1.6954624 -0.3663572 0.0003987 0.6180279 -0.6896519 0.0002966 -0.0004863 0.0002619 -0.332543 -1.6585029 -0.5250218 0.0003013 -0.750198 -0.6697831 0.0004245 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0.249859 0.2687429 -0.000509 -0.0002996 -0.0004913 -0.1650067 0.1137448 -0.0082267 0.000005 -0.0319863 0.1619654 0.0000429 0.0000193 0.0000346 0.1968649 0.0828097 -0.0619942 0.0000606 -0.0160787 0.0344095 0.0001473 0.0000464 0.0001637 0.1824246 0.0684944 0.0656447 -0.0000688 0.0442017 0.0913706 0.0000912 -0.0000652 0.0000868 0.1787682 0.1351898 0.0367983 -0.0000323 0.0049533 0.1184516 0.0001399 -0.0000032 0.0001576 0.2448929 0.1243986 -0.0141757 0.0000182 -0.0384723 0.1179397 0.000097 0.0000498 0.0000823 0.1974161 0.0389686 -0.0837431 0.0001112 -0.0548361 0.0468021 0.0001881 0.0000431 0.000191 0.2103395 398.6000474|-10.6269071|266.4281661|0.0058169|-0.1527602|110.3793876 -0.000002776 -0.000002326 0.000001384 0.000060194 0.000004073 -0.000052009 0.000126809 0.000020419 -0.000012424 -0.000024169 -0.000077877 0.000128814 0.000190883 0.000000851 0.000009412 0.000135094 -0.000156763 -0.000022333 0.000002358 0.000048238 0.000011304 -0.000317345 0.000262921 -0.000026417 -0.000134670 -0.000101441 -0.000006346 -0.000136263 0.000128065 -0.000031397 0.000108899 -0.000073158 -0.000008406 0.000035949 -0.000060120 0.000002178 0.000038982 0.000134384 -0.000001181 -0.000037638 -0.000064671 0.000001193 0.000087044 -0.000039850 0.000021885 -0.000038891 -0.000032263 0.000005114 -0.000076132 0.000006504 -0.000018945 0.000010353 0.000007462 0.000000419 -0.000007015 0.000001601 -0.000000637 -0.000009764 -0.000008830 -0.000000292 -0.000002328 -0.000004745 0.000001994 -0.000010656 0.000000715 -0.000000803 0.000001083 0.000006812 -0.000002507 241.59289999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;3;4;5;6;7;2;18;19;20;21;22;23/rA:23nCl0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:4.9697,-.0579,.0002;.4656,2.7189,-.0024;-2.9941,-.1686,.0003;.0759,1.5337,-.0018;-.85,-1.067,.001;-1.2155,1.2983,-.0013;-5.1614,.313,-.0001;1.0083,.4816,-.0006;.488,-.8334,.0007;-1.6034,.0016,.0001;2.3844,.751,-.0008;1.4085,-1.9061,.0019;3.2363,-.3276,.0004;2.7598,-1.6583,.0017;-3.6692,-1.3862,.0016;-3.9582,.8227,-.0007;-4.9919,-1.0651,.0015;2.7401,1.7712,-.0018;1.0256,-2.919,.0029;3.4661,-2.479,.0026;-3.1457,-2.3257,.0026;-3.7003,1.8685,-.0019;-5.8354,-1.738,.0024; Gaussian 16 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C10H6ClN5O)] 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 0 241.59289999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;3;4;5;6;7;2;18;19;20;21;22;23/rA:23nCl0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:4.9697,-.0579,.0002;.4656,2.7189,-.0024;-2.9941,-.1686,.0003;.0759,1.5337,-.0018;-.85,-1.067,.001;-1.2155,1.2983,-.0013;-5.1614,.313,-.0001;1.0083,.4816,-.0006;.488,-.8334,.0007;-1.6034,.0016,.0001;2.3844,.751,-.0008;1.4085,-1.9061,.0019;3.2363,-.3276,.0004;2.7598,-1.6583,.0017;-3.6692,-1.3862,.0016;-3.9582,.8227,-.0007;-4.9919,-1.0651,.0015;2.7401,1.7712,-.0018;1.0256,-2.919,.0029;3.4661,-2.479,.0026;-3.1457,-2.3257,.0026;-3.7003,1.8685,-.0019;-5.8354,-1.738,.0024; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/triazoxide/gauss #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 triazoxide 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 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 435 A 418 A 418 677 435 63 63 1205.2253548084 23 23 23 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 -0.0197493623 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.291316 0.000000 7.964513 4.506332 0.000000 5.146091 1.247669 3.510345 0.000000 5.906508 4.008010 2.324686 2.760597 0.000000 6.332112 2.200981 2.305432 1.312685 2.393345 0.000000 10.137854 6.119719 2.220195 5.377655 4.526880 4.067025 0.000000 3.997992 2.302236 4.054791 1.405772 2.418932 2.368974 6.171943 0.000000 4.548300 3.552373 3.544917 2.402642 1.358209 2.728661 5.764497 1.414134 0.000000 6.573349 3.415383 1.401036 2.273212 1.307460 1.353484 3.571593 2.655406 2.251866 0.000000 2.708868 2.748589 5.456534 2.437581 3.710337 3.641271 7.558501 1.402286 2.471183 4.057631 0.000000 4.012243 4.720214 4.733001 3.688914 2.409312 4.141660 6.934532 2.421027 1.413567 3.565198 2.830706 0.000000 1.754259 4.118042 6.232366 3.667742 4.152624 4.739377 8.422060 2.370411 2.794453 4.850854 1.374436 2.415082 0.000000 2.728529 4.942021 5.943550 4.170355 3.657870 4.954187 8.162774 2.765299 2.416942 4.668229 2.438368 1.373842 1.413429 0.000000 8.740434 5.826573 1.392273 4.748885 2.837255 3.636930 2.261416 5.036627 4.193803 2.488691 6.419847 5.104252 6.986178 6.434760 0.000000 8.971198 4.813064 1.382811 4.096283 3.637551 2.783631 1.306664 4.978151 4.744552 2.493848 6.343017 6.020583 7.285842 7.161440 2.227699 0.000000 10.012322 6.640994 2.189735 5.695270 4.141858 4.454950 1.388584 6.196264 5.484719 3.552387 7.596563 6.455335 8.261113 7.774282 1.361028 2.152272 0.000000 2.883821 2.464135 6.053415 2.674798 4.576493 3.983804 8.034937 2.159268 3.443229 4.690189 1.080395 3.910995 2.156616 3.429515 7.144869 6.765159 8.235799 0.000000 4.872493 5.665670 4.870565 4.552819 2.635853 4.775742 6.980331 3.400606 2.153806 3.929538 3.913455 1.082784 3.406197 2.143967 4.938728 6.232038 6.296559 4.993697 0.000000 2.849939 6.001817 6.860901 5.253106 4.541212 6.015414 9.068046 3.847869 3.402579 5.643866 3.406311 2.135915 2.163619 1.082808 7.218559 8.125361 8.575336 4.311706 2.479856 0.000000 8.426294 6.203994 2.162383 5.027276 2.618130 4.105928 3.320494 5.013604 3.928194 2.791904 6.328382 4.573477 6.687462 5.943086 1.075466 3.251473 2.235415 7.171293 4.213331 6.613635 0.000000 8.881428 4.251787 2.156075 3.791022 4.091647 2.549402 2.134072 4.908574 4.984148 2.807587 6.186486 6.351971 7.275921 7.360091 3.254884 1.077185 3.205389 6.441177 6.727144 8.382035 4.230691 0.000000 10.934880 7.717928 3.245931 6.756274 5.030322 5.528315 2.158982 7.194567 6.387714 4.575550 8.588368 7.245776 9.180621 8.595498 2.194509 3.175050 1.079022 9.265727 6.961871 9.330954 2.753075 4.191152 0.000000 C10H6ClN5O 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 0 241.59289999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;3;4;5;6;7;2;18;19;20;21;22;23/rA:23nCl0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:5.0163,-.0455,.0001;.5159,2.7374,.0003;-2.9476,-.1455,0;.1247,1.5526,-.0004;-.8047,-1.0468,-.0002;-1.1671,1.3189,-.0001;-5.1143,.339,0;1.0556,.4993,-.0002;.5336,-.8149,-.0002;-1.5567,.0228,0;2.4321,.7669,0;1.4526,-1.889,-.0001;3.2825,-.3129,0;2.8043,-1.6429,0;-3.6244,-1.3623,.0001;-3.9104,.847,-.0001;-4.9466,-1.0394,.0003;2.7892,1.7866,0;1.0684,-2.9013,-.0001;3.5095,-2.4646,.0001;-3.1021,-2.3024,.0001;-3.6511,1.8925,-.0002;-5.791,-1.7112,.0004; 1.3917104 0.2038644 0.1778170 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= 418 RedAO= T EigKep= 1.29D-06 NBF= 418 NBsUse= 416 1.00D-06 EigRej= 9.84D-07 NBFU= 416 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= 426 426 426 426 426 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1194.03141938213 -1194.03141938 1 1.190052244742e+03 -5.212271545101e+03 1.622984508682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324234347 LenY= 11324044681 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. PT117.600S 2023-01-25T21:36:22.000 -101.57300 -19.16069 -14.54326 -14.40059 -14.38706 -14.34907 -14.31594 -10.32263 -10.26744 -10.26230 -10.26117 -10.24193 -10.21850 -10.21704 -10.21168 -10.20882 -10.19872 -9.48754 -7.25219 -7.24245 -7.24191 -1.20369 -1.06576 -1.02375 -0.95948 -0.92963 -0.90804 -0.86993 -0.82682 -0.78935 -0.76545 -0.72706 -0.71712 -0.65800 -0.63309 -0.61733 -0.59115 -0.57847 -0.55577 -0.54814 -0.53881 -0.50681 -0.49063 -0.47857 -0.47172 -0.46287 -0.44907 -0.43341 -0.42801 -0.42235 -0.40928 -0.40822 -0.37346 -0.36695 -0.33588 -0.31949 -0.31405 -0.31107 -0.30739 -0.29980 -0.29686 -0.25777 -0.25081 -0.11989 -0.07286 -0.03321 -0.01167 -0.00261 0.00213 0.01460 0.02483 0.03039 0.03337 0.03913 0.04118 0.04515 0.04824 0.05445 0.05796 0.06015 0.07080 0.07954 0.08195 0.08243 0.08265 0.09264 0.09640 0.10544 0.11162 0.11270 0.11955 0.12814 0.12976 0.13184 0.13810 0.13862 0.14013 0.14302 0.14347 0.15431 0.16313 0.16529 0.17154 0.17685 0.17845 0.18193 0.18405 0.19167 0.19170 0.19734 0.19870 0.20091 0.20818 0.21446 0.21703 0.21881 0.22290 0.22332 0.22781 0.22961 0.23340 0.23595 0.24402 0.24598 0.24909 0.25542 0.25932 0.25940 0.26201 0.26321 0.26501 0.27521 0.28068 0.29082 0.29471 0.29580 0.30041 0.30164 0.30947 0.31746 0.32087 0.32848 0.33361 0.34293 0.36348 0.36810 0.37304 0.38445 0.39462 0.40540 0.41014 0.42588 0.43633 0.44151 0.44597 0.45191 0.45474 0.47001 0.47253 0.49203 0.51231 0.52114 0.52202 0.52230 0.53116 0.54420 0.54742 0.56084 0.56810 0.56841 0.57649 0.58828 0.59436 0.60138 0.60848 0.62205 0.62474 0.64097 0.64915 0.65000 0.66014 0.67531 0.68573 0.69309 0.70841 0.72298 0.73629 0.74790 0.75086 0.76780 0.77592 0.80027 0.81358 0.81991 0.82052 0.82838 0.83379 0.84039 0.84433 0.84797 0.84850 0.86565 0.86599 0.87667 0.88066 0.89176 0.89469 0.91128 0.92380 0.93172 0.93320 0.93866 0.94746 0.95609 0.95922 0.97209 0.97455 0.99265 0.99655 1.00234 1.02562 1.02640 1.04040 1.04615 1.04834 1.05986 1.07304 1.08417 1.09522 1.12059 1.12070 1.12874 1.15548 1.16619 1.17655 1.18391 1.18441 1.18755 1.22419 1.25248 1.27514 1.27703 1.28450 1.29066 1.32503 1.33202 1.33407 1.43416 1.44188 1.44785 1.47984 1.48381 1.51630 1.53211 1.53327 1.55276 1.55899 1.56364 1.58272 1.59403 1.61164 1.62166 1.63243 1.64423 1.65406 1.67330 1.68922 1.71771 1.72646 1.72931 1.73601 1.74680 1.76930 1.78213 1.81533 1.82613 1.83996 1.85249 1.86193 1.88748 1.90269 1.90649 1.93102 1.93678 1.95187 1.96456 1.98407 2.03710 2.04485 2.04942 2.07531 2.07549 2.11321 2.14351 2.14849 2.15826 2.17805 2.18424 2.19656 2.25833 2.26168 2.27031 2.28622 2.32635 2.35056 2.35164 2.38830 2.39648 2.42095 2.42358 2.45065 2.46809 2.48393 2.53802 2.54692 2.55491 2.56212 2.57868 2.60342 2.60815 2.62775 2.63951 2.65761 2.66705 2.67726 2.69237 2.70680 2.73188 2.74192 2.75639 2.76826 2.77715 2.78033 2.78581 2.78619 2.80294 2.82837 2.84608 2.85045 2.86616 2.87281 2.89829 2.90650 2.92149 2.92699 2.94666 2.97771 2.98134 3.04326 3.12342 3.13979 3.18674 3.20581 3.20867 3.26158 3.30075 3.31056 3.36057 3.40605 3.43309 3.45135 3.50188 3.54586 3.58301 3.62358 3.64920 3.68722 3.72045 3.74495 3.75237 3.75657 3.83243 3.85126 3.85170 3.88883 3.92308 3.94419 3.96208 4.06114 4.10948 4.16351 4.17872 4.40775 4.48581 4.56652 4.68680 4.76371 4.80296 4.91766 4.98868 5.13431 5.23136 5.32404 5.51568 6.05041 9.76716 23.54694 23.78296 23.84396 23.88245 23.90122 23.93100 23.97969 24.07954 24.15015 24.18265 25.81378 26.12148 26.59669 35.38715 35.52459 35.58092 35.67637 35.70701 49.95123 215.75786 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 Cl O N N N N N C C C C C C C C C C H H H H H H 0.399485 -0.074770 0.002547 0.226279 -0.099409 -0.377436 -0.253896 -0.169739 0.742734 0.357086 -0.931294 -0.959171 0.741187 -0.500230 0.084240 0.024473 -0.348097 0.203080 0.181369 0.199737 0.188324 0.192374 0.171128 -0.00000 5.0950 -5.9312 -0.0010 7.8191 -127.1431 -105.0381 -105.4749 3.0316 -0.0011 -0.0037 -14.5911 7.5139 7.0771 3.0316 -0.0011 -0.0037 169.3580 -52.4927 -0.0002 8.4074 -57.1414 0.0057 9.2011 7.7294 -0.0044 0.0043 -7292.8666 -1051.1861 -113.7003 299.1547 -0.0388 -28.7822 -0.0163 0.0072 0.0008 -1090.5846 -1121.6743 -199.6034 -0.0281 -0.0031 -1.9431 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR APULGAR 2023-01-25T00:00:00.000 0 Wavefunction triazoxideCONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1194.0314194 RMSD=4.120e-09 Dipole=2.0076495,-2.3308219,0.0019156 Quadrupole=-10.8541051,5.5924186,5.2616865,2.2319344,-0.0027853,-0.003118 PG=C01 [X(C10H6Cl1N5O1)] 0 4.9696733788 -0.0579251872 0.0001852095 0 0.4655633366 2.7189463168 -0.0023812321 0 -2.9940707516 -0.1686047681 0.0003248702 0 0.0758997287 1.5336873667 -0.0018279527 0 -0.8499995113 -1.0670050238 0.0009953095 0 -1.2155018102 1.298264713 -0.0012865095 0 -5.1613909028 0.313049225 -0.0001021674 0 1.0082507453 0.4815871462 -0.0006241624 0 0.4879611216 -0.8333545404 0.0007243771 0 -1.6034066668 0.001558245 0.0000568353 0 2.3844106495 0.7510130655 -0.0007703798 0 1.408462168 -1.906131009 0.0018578634 0 3.2362667016 -0.3276040543 0.0003737878 0 2.7597644004 -1.658290252 0.0016775335 0 -3.6692410091 -1.3862122269 0.0016265246 0 -3.9582020272 0.822664953 -0.0007491356 0 -4.9918572838 -1.0651452839 0.0014913241 0 2.7401346965 1.7711668305 -0.0018022652 0 1.0256154552 -2.9189724918 0.0028916087 0 3.4661255614 -2.4789771439 0.0025540716 0 -3.145731993 -2.3256614931 0.0025904666 0 -3.7003067902 1.8685215531 -0.0019291105 0 -5.8353636774 -1.7380375881 0.0023513558 Gaussian 16 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C10H6ClN5O)] 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 0 241.59289999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;3;4;5;6;7;2;18;19;20;21;22;23/rA:23nCl0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:4.9697,-.0579,.0002;.4656,2.7189,-.0024;-2.9941,-.1686,.0003;.0759,1.5337,-.0018;-.85,-1.067,.001;-1.2155,1.2983,-.0013;-5.1614,.313,-.0001;1.0083,.4816,-.0006;.488,-.8334,.0007;-1.6034,.0016,.0001;2.3844,.751,-.0008;1.4085,-1.9061,.0019;3.2363,-.3276,.0004;2.7598,-1.6583,.0017;-3.6692,-1.3862,.0016;-3.9582,.8227,-.0007;-4.9919,-1.0651,.0015;2.7401,1.7712,-.0018;1.0256,-2.919,.0029;3.4661,-2.479,.0026;-3.1457,-2.3257,.0026;-3.7003,1.8685,-.0019;-5.8354,-1.738,.0024; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/triazoxide/gauss #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 triazoxide 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 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 435 A 418 A 418 677 435 63 63 1205.2253548084 23 23 23 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 -0.0197493623 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.291316 0.000000 7.964513 4.506332 0.000000 5.146091 1.247669 3.510345 0.000000 5.906508 4.008010 2.324686 2.760597 0.000000 6.332112 2.200981 2.305432 1.312685 2.393345 0.000000 10.137854 6.119719 2.220195 5.377655 4.526880 4.067025 0.000000 3.997992 2.302236 4.054791 1.405772 2.418932 2.368974 6.171943 0.000000 4.548300 3.552373 3.544917 2.402642 1.358209 2.728661 5.764497 1.414134 0.000000 6.573349 3.415383 1.401036 2.273212 1.307460 1.353484 3.571593 2.655406 2.251866 0.000000 2.708868 2.748589 5.456534 2.437581 3.710337 3.641271 7.558501 1.402286 2.471183 4.057631 0.000000 4.012243 4.720214 4.733001 3.688914 2.409312 4.141660 6.934532 2.421027 1.413567 3.565198 2.830706 0.000000 1.754259 4.118042 6.232366 3.667742 4.152624 4.739377 8.422060 2.370411 2.794453 4.850854 1.374436 2.415082 0.000000 2.728529 4.942021 5.943550 4.170355 3.657870 4.954187 8.162774 2.765299 2.416942 4.668229 2.438368 1.373842 1.413429 0.000000 8.740434 5.826573 1.392273 4.748885 2.837255 3.636930 2.261416 5.036627 4.193803 2.488691 6.419847 5.104252 6.986178 6.434760 0.000000 8.971198 4.813064 1.382811 4.096283 3.637551 2.783631 1.306664 4.978151 4.744552 2.493848 6.343017 6.020583 7.285842 7.161440 2.227699 0.000000 10.012322 6.640994 2.189735 5.695270 4.141858 4.454950 1.388584 6.196264 5.484719 3.552387 7.596563 6.455335 8.261113 7.774282 1.361028 2.152272 0.000000 2.883821 2.464135 6.053415 2.674798 4.576493 3.983804 8.034937 2.159268 3.443229 4.690189 1.080395 3.910995 2.156616 3.429515 7.144869 6.765159 8.235799 0.000000 4.872493 5.665670 4.870565 4.552819 2.635853 4.775742 6.980331 3.400606 2.153806 3.929538 3.913455 1.082784 3.406197 2.143967 4.938728 6.232038 6.296559 4.993697 0.000000 2.849939 6.001817 6.860901 5.253106 4.541212 6.015414 9.068046 3.847869 3.402579 5.643866 3.406311 2.135915 2.163619 1.082808 7.218559 8.125361 8.575336 4.311706 2.479856 0.000000 8.426294 6.203994 2.162383 5.027276 2.618130 4.105928 3.320494 5.013604 3.928194 2.791904 6.328382 4.573477 6.687462 5.943086 1.075466 3.251473 2.235415 7.171293 4.213331 6.613635 0.000000 8.881428 4.251787 2.156075 3.791022 4.091647 2.549402 2.134072 4.908574 4.984148 2.807587 6.186486 6.351971 7.275921 7.360091 3.254884 1.077185 3.205389 6.441177 6.727144 8.382035 4.230691 0.000000 10.934880 7.717928 3.245931 6.756274 5.030322 5.528315 2.158982 7.194567 6.387714 4.575550 8.588368 7.245776 9.180621 8.595498 2.194509 3.175050 1.079022 9.265727 6.961871 9.330954 2.753075 4.191152 0.000000 C10H6ClN5O 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 0 241.59289999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;3;4;5;6;7;2;18;19;20;21;22;23/rA:23nCl0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:5.0163,-.0455,.0001;.5159,2.7374,.0003;-2.9476,-.1455,0;.1247,1.5526,-.0004;-.8047,-1.0468,-.0002;-1.1671,1.3189,-.0001;-5.1143,.339,0;1.0556,.4993,-.0002;.5336,-.8149,-.0002;-1.5567,.0228,0;2.4321,.7669,0;1.4526,-1.889,-.0001;3.2825,-.3129,0;2.8043,-1.6429,0;-3.6244,-1.3623,.0001;-3.9104,.847,-.0001;-4.9466,-1.0394,.0003;2.7892,1.7866,0;1.0684,-2.9013,-.0001;3.5095,-2.4646,.0001;-3.1021,-2.3024,.0001;-3.6511,1.8925,-.0002;-5.791,-1.7112,.0004; 1.3917104 0.2038644 0.1778170 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= 418 RedAO= T EigKep= 1.29D-06 NBF= 418 NBsUse= 416 1.00D-06 EigRej= 9.84D-07 NBFU= 416 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= 426 426 426 426 426 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1194.03141938213 -1194.03141938 1 1.190052244742e+03 -5.212271545101e+03 1.622984508682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324234347 LenY= 11324044681 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 3.0034 412.81 0.0634 0.000 62 64 0.14559 63 64 0.68866 -1193.92104559 2 Singlet-A 3.3055 375.09 0.0803 0.000 59 64 0.10461 62 64 0.67767 63 64 -0.13481 3 Singlet-A 3.9307 315.43 0.0000 0.000 56 64 0.68658 61 64 0.10862 4 Singlet-A 3.9717 312.17 0.0022 0.000 56 64 -0.12464 58 64 0.59527 61 64 0.35457 5 Singlet-A 4.0773 304.09 0.0105 0.000 60 64 0.55289 62 65 -0.27600 63 65 0.32309 6 Singlet-A 4.2800 289.68 0.1600 0.000 60 64 -0.18673 62 65 0.31661 63 65 0.59959 7 Singlet-A 4.3063 287.92 0.0003 0.000 58 64 -0.36483 61 64 0.59967 8 Singlet-A 4.5150 274.61 0.4016 0.000 57 64 0.41151 59 64 -0.22573 60 64 0.26359 62 65 0.43191 63 65 -0.11670 9 Singlet-A 4.6405 267.18 0.3198 0.000 57 64 -0.17271 59 64 0.55493 60 64 0.18757 62 65 0.29779 63 65 -0.10585 10 Singlet-A 4.8653 254.84 0.4818 0.000 57 64 0.51612 59 64 0.31745 60 64 -0.19765 62 65 -0.18832 62 66 0.14140 63 66 -0.10541 PT4939S 2023-01-25T21:46:42.000 -101.57300 -19.16069 -14.54326 -14.40059 -14.38706 -14.34907 -14.31594 -10.32263 -10.26744 -10.26230 -10.26117 -10.24193 -10.21850 -10.21704 -10.21168 -10.20882 -10.19872 -9.48754 -7.25219 -7.24245 -7.24191 -1.20369 -1.06576 -1.02375 -0.95948 -0.92963 -0.90804 -0.86993 -0.82682 -0.78935 -0.76545 -0.72706 -0.71712 -0.65800 -0.63309 -0.61733 -0.59115 -0.57847 -0.55577 -0.54814 -0.53881 -0.50681 -0.49063 -0.47857 -0.47172 -0.46287 -0.44907 -0.43341 -0.42801 -0.42235 -0.40928 -0.40822 -0.37346 -0.36695 -0.33588 -0.31949 -0.31405 -0.31107 -0.30739 -0.29980 -0.29686 -0.25777 -0.25081 -0.11989 -0.07286 -0.03321 -0.01167 -0.00261 0.00213 0.01460 0.02483 0.03039 0.03337 0.03913 0.04118 0.04515 0.04824 0.05445 0.05796 0.06015 0.07080 0.07954 0.08195 0.08243 0.08265 0.09264 0.09640 0.10544 0.11162 0.11270 0.11955 0.12814 0.12976 0.13184 0.13810 0.13862 0.14013 0.14302 0.14347 0.15431 0.16313 0.16529 0.17154 0.17685 0.17845 0.18193 0.18405 0.19167 0.19170 0.19734 0.19870 0.20091 0.20818 0.21446 0.21703 0.21881 0.22290 0.22332 0.22781 0.22961 0.23340 0.23595 0.24402 0.24598 0.24909 0.25542 0.25932 0.25940 0.26201 0.26321 0.26501 0.27521 0.28068 0.29082 0.29471 0.29580 0.30041 0.30164 0.30947 0.31746 0.32087 0.32848 0.33361 0.34293 0.36348 0.36810 0.37304 0.38445 0.39462 0.40540 0.41014 0.42588 0.43633 0.44151 0.44597 0.45191 0.45474 0.47001 0.47253 0.49203 0.51231 0.52114 0.52202 0.52230 0.53116 0.54420 0.54742 0.56084 0.56810 0.56841 0.57649 0.58828 0.59436 0.60138 0.60848 0.62205 0.62474 0.64097 0.64915 0.65000 0.66014 0.67531 0.68573 0.69309 0.70841 0.72298 0.73629 0.74790 0.75086 0.76780 0.77592 0.80027 0.81358 0.81991 0.82052 0.82838 0.83379 0.84039 0.84433 0.84797 0.84850 0.86565 0.86599 0.87667 0.88066 0.89176 0.89469 0.91128 0.92380 0.93172 0.93320 0.93866 0.94746 0.95609 0.95922 0.97209 0.97455 0.99265 0.99655 1.00234 1.02562 1.02640 1.04040 1.04615 1.04834 1.05986 1.07304 1.08417 1.09522 1.12059 1.12070 1.12874 1.15548 1.16619 1.17655 1.18391 1.18441 1.18755 1.22419 1.25248 1.27514 1.27703 1.28450 1.29066 1.32503 1.33202 1.33407 1.43416 1.44188 1.44785 1.47984 1.48381 1.51630 1.53211 1.53327 1.55276 1.55899 1.56364 1.58272 1.59403 1.61164 1.62166 1.63243 1.64423 1.65406 1.67330 1.68922 1.71771 1.72646 1.72931 1.73601 1.74680 1.76930 1.78213 1.81533 1.82613 1.83996 1.85249 1.86193 1.88748 1.90269 1.90649 1.93102 1.93678 1.95187 1.96456 1.98407 2.03710 2.04485 2.04942 2.07531 2.07549 2.11321 2.14351 2.14849 2.15826 2.17805 2.18424 2.19656 2.25833 2.26168 2.27031 2.28622 2.32635 2.35056 2.35164 2.38830 2.39648 2.42095 2.42358 2.45065 2.46809 2.48393 2.53802 2.54692 2.55491 2.56212 2.57868 2.60342 2.60815 2.62775 2.63951 2.65761 2.66705 2.67726 2.69237 2.70680 2.73188 2.74192 2.75639 2.76826 2.77715 2.78033 2.78581 2.78619 2.80294 2.82837 2.84608 2.85045 2.86616 2.87281 2.89829 2.90650 2.92149 2.92699 2.94666 2.97771 2.98134 3.04326 3.12342 3.13979 3.18674 3.20581 3.20867 3.26158 3.30075 3.31056 3.36057 3.40605 3.43309 3.45135 3.50188 3.54586 3.58301 3.62358 3.64920 3.68722 3.72045 3.74495 3.75237 3.75657 3.83243 3.85126 3.85170 3.88883 3.92308 3.94419 3.96208 4.06114 4.10948 4.16351 4.17872 4.40775 4.48581 4.56652 4.68680 4.76371 4.80296 4.91766 4.98868 5.13431 5.23136 5.32404 5.51568 6.05041 9.76716 23.54694 23.78296 23.84396 23.88245 23.90122 23.93100 23.97969 24.07954 24.15015 24.18265 25.81378 26.12148 26.59669 35.38715 35.52459 35.58092 35.67637 35.70701 49.95123 215.75786 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 Cl O N N N N N C C C C C C C C C C H H H H H H 0.399485 -0.074770 0.002547 0.226279 -0.099409 -0.377436 -0.253896 -0.169739 0.742734 0.357086 -0.931294 -0.959171 0.741187 -0.500230 0.084240 0.024473 -0.348097 0.203080 0.181369 0.199737 0.188324 0.192374 0.171128 -0.00000 5.0950 -5.9312 -0.0010 7.8191 -127.1431 -105.0381 -105.4749 3.0316 -0.0011 -0.0037 -14.5911 7.5139 7.0771 3.0316 -0.0011 -0.0037 169.3580 -52.4927 -0.0002 8.4074 -57.1414 0.0057 9.2011 7.7294 -0.0044 0.0043 -7292.8666 -1051.1861 -113.7003 299.1547 -0.0388 -28.7822 -0.0163 0.0072 0.0008 -1090.5846 -1121.6743 -199.6034 -0.0281 -0.0031 -1.9431 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR APULGAR 2023-01-25T00:00:00.000 0 Electronic spectrum triazoxide CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1194.0314194 RMSD=3.943e-09 PG=C01 [X(C10H6Cl1N5O1)] 0 4.9696733788 -0.0579251872 0.0001852095 0 0.4655633366 2.7189463168 -0.0023812321 0 -2.9940707516 -0.1686047681 0.0003248702 0 0.0758997287 1.5336873667 -0.0018279527 0 -0.8499995113 -1.0670050238 0.0009953095 0 -1.2155018102 1.298264713 -0.0012865095 0 -5.1613909028 0.313049225 -0.0001021674 0 1.0082507453 0.4815871462 -0.0006241624 0 0.4879611216 -0.8333545404 0.0007243771 0 -1.6034066668 0.001558245 0.0000568353 0 2.3844106495 0.7510130655 -0.0007703798 0 1.408462168 -1.906131009 0.0018578634 0 3.2362667016 -0.3276040543 0.0003737878 0 2.7597644004 -1.658290252 0.0016775335 0 -3.6692410091 -1.3862122269 0.0016265246 0 -3.9582020272 0.822664953 -0.0007491356 0 -4.9918572838 -1.0651452839 0.0014913241 0 2.7401346965 1.7711668305 -0.0018022652 0 1.0256154552 -2.9189724918 0.0028916087 0 3.4661255614 -2.4789771439 0.0025540716 0 -3.145731993 -2.3256614931 0.0025904666 0 -3.7003067902 1.8685215531 -0.0019291105 0 -5.8353636774 -1.7380375881 0.0023513558 Gaussian 16 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C10H6ClN5O)] 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 0 241.59289999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;3;4;5;6;7;2;18;19;20;21;22;23/rA:23nCl0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:4.9697,-.0579,.0002;.4656,2.7189,-.0024;-2.9941,-.1686,.0003;.0759,1.5337,-.0018;-.85,-1.067,.001;-1.2155,1.2983,-.0013;-5.1614,.313,-.0001;1.0083,.4816,-.0006;.488,-.8334,.0007;-1.6034,.0016,.0001;2.3844,.751,-.0008;1.4085,-1.9061,.0019;3.2363,-.3276,.0004;2.7598,-1.6583,.0017;-3.6692,-1.3862,.0016;-3.9582,.8227,-.0007;-4.9919,-1.0651,.0015;2.7401,1.7712,-.0018;1.0256,-2.919,.0029;3.4661,-2.479,.0026;-3.1457,-2.3257,.0026;-3.7003,1.8685,-.0019;-5.8354,-1.738,.0024; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/triazoxide/gauss #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 triazoxide 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 35 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 827 A 725 A 725 1069 827 63 63 1205.2253548084 23 23 23 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 -0.0197493623 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.291316 0.000000 7.964513 4.506332 0.000000 5.146091 1.247669 3.510345 0.000000 5.906508 4.008010 2.324686 2.760597 0.000000 6.332112 2.200981 2.305432 1.312685 2.393345 0.000000 10.137854 6.119719 2.220195 5.377655 4.526880 4.067025 0.000000 3.997992 2.302236 4.054791 1.405772 2.418932 2.368974 6.171943 0.000000 4.548300 3.552373 3.544917 2.402642 1.358209 2.728661 5.764497 1.414134 0.000000 6.573349 3.415383 1.401036 2.273212 1.307460 1.353484 3.571593 2.655406 2.251866 0.000000 2.708868 2.748589 5.456534 2.437581 3.710337 3.641271 7.558501 1.402286 2.471183 4.057631 0.000000 4.012243 4.720214 4.733001 3.688914 2.409312 4.141660 6.934532 2.421027 1.413567 3.565198 2.830706 0.000000 1.754259 4.118042 6.232366 3.667742 4.152624 4.739377 8.422060 2.370411 2.794453 4.850854 1.374436 2.415082 0.000000 2.728529 4.942021 5.943550 4.170355 3.657870 4.954187 8.162774 2.765299 2.416942 4.668229 2.438368 1.373842 1.413429 0.000000 8.740434 5.826573 1.392273 4.748885 2.837255 3.636930 2.261416 5.036627 4.193803 2.488691 6.419847 5.104252 6.986178 6.434760 0.000000 8.971198 4.813064 1.382811 4.096283 3.637551 2.783631 1.306664 4.978151 4.744552 2.493848 6.343017 6.020583 7.285842 7.161440 2.227699 0.000000 10.012322 6.640994 2.189735 5.695270 4.141858 4.454950 1.388584 6.196264 5.484719 3.552387 7.596563 6.455335 8.261113 7.774282 1.361028 2.152272 0.000000 2.883821 2.464135 6.053415 2.674798 4.576493 3.983804 8.034937 2.159268 3.443229 4.690189 1.080395 3.910995 2.156616 3.429515 7.144869 6.765159 8.235799 0.000000 4.872493 5.665670 4.870565 4.552819 2.635853 4.775742 6.980331 3.400606 2.153806 3.929538 3.913455 1.082784 3.406197 2.143967 4.938728 6.232038 6.296559 4.993697 0.000000 2.849939 6.001817 6.860901 5.253106 4.541212 6.015414 9.068046 3.847869 3.402579 5.643866 3.406311 2.135915 2.163619 1.082808 7.218559 8.125361 8.575336 4.311706 2.479856 0.000000 8.426294 6.203994 2.162383 5.027276 2.618130 4.105928 3.320494 5.013604 3.928194 2.791904 6.328382 4.573477 6.687462 5.943086 1.075466 3.251473 2.235415 7.171293 4.213331 6.613635 0.000000 8.881428 4.251787 2.156075 3.791022 4.091647 2.549402 2.134072 4.908574 4.984148 2.807587 6.186486 6.351971 7.275921 7.360091 3.254884 1.077185 3.205389 6.441177 6.727144 8.382035 4.230691 0.000000 10.934880 7.717928 3.245931 6.756274 5.030322 5.528315 2.158982 7.194567 6.387714 4.575550 8.588368 7.245776 9.180621 8.595498 2.194509 3.175050 1.079022 9.265727 6.961871 9.330954 2.753075 4.191152 0.000000 C10H6ClN5O 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 0 241.59289999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;1;3;4;5;6;7;2;18;19;20;21;22;23/rA:23nCl0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:5.0163,-.0455,.0001;.5159,2.7374,.0003;-2.9476,-.1455,0;.1247,1.5526,-.0004;-.8047,-1.0468,-.0002;-1.1671,1.3189,-.0001;-5.1143,.339,0;1.0556,.4993,-.0002;.5336,-.8149,-.0002;-1.5567,.0228,0;2.4321,.7669,0;1.4526,-1.889,-.0001;3.2825,-.3129,0;2.8043,-1.6429,0;-3.6244,-1.3623,.0001;-3.9104,.847,-.0001;-4.9466,-1.0394,.0003;2.7892,1.7866,0;1.0684,-2.9013,-.0001;3.5095,-2.4646,.0001;-3.1021,-2.3024,.0001;-3.6511,1.8925,-.0002;-5.791,-1.7112,.0004; 1.3917104 0.2038644 0.1778170 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= 725 RedAO= T EigKep= 2.11D-06 NBF= 725 NBsUse= 721 1.00D-06 EigRej= 9.44D-07 NBFU= 721 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= 801 801 801 801 801 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1194.03355906326 -1194.09040271967 -0.056843656403 -1194.09028149771 0.000121221960 -1194.09078213875 -0.000500641045 -1194.09082844414 -0.000046305390 -1194.09083417063 -0.000005726494 -1194.09083614305 -0.000001972419 -1194.09083621161 -0.000000068556 -1194.09083622333 -0.000000011717 -1194.09083622442 -0.000000001092 -1194.09083622447 -0.000000000048 -1194.09083622460 -0.000000000133 -1194.09083622 12 1.189741951747e+03 -5.212448950367e+03 1.623412790101e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323239087 LenY= 11322554331 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. PT5178S 2023-01-25T21:57:31.000 -101.57065 -19.15932 -14.54036 -14.39865 -14.38448 -14.34596 -14.31490 -10.31889 -10.26461 -10.25882 -10.25784 -10.23982 -10.21577 -10.21467 -10.20948 -10.20627 -10.19711 -9.48533 -7.24923 -7.24063 -7.24009 -1.19785 -1.06132 -1.01909 -0.95470 -0.92580 -0.90439 -0.86615 -0.82343 -0.78600 -0.76260 -0.72373 -0.71351 -0.65466 -0.62994 -0.61460 -0.58826 -0.57667 -0.55262 -0.54570 -0.53634 -0.50395 -0.48782 -0.47724 -0.46939 -0.46043 -0.44712 -0.43198 -0.42612 -0.41976 -0.40814 -0.40590 -0.37135 -0.36581 -0.33480 -0.31795 -0.31296 -0.30918 -0.30672 -0.29851 -0.29614 -0.25656 -0.24976 -0.11814 -0.07181 -0.03259 -0.01119 -0.00488 0.00121 0.01317 0.02282 0.02884 0.03266 0.03749 0.04065 0.04292 0.04755 0.05304 0.05584 0.05823 0.06988 0.07840 0.08069 0.08084 0.08152 0.09288 0.09519 0.10343 0.10953 0.11039 0.11802 0.12695 0.12884 0.13006 0.13612 0.13699 0.13947 0.14126 0.14174 0.15232 0.15909 0.16322 0.16816 0.17303 0.17508 0.17796 0.17867 0.18662 0.18679 0.19203 0.19397 0.19653 0.20238 0.20675 0.20941 0.21238 0.21524 0.21758 0.22260 0.22407 0.22652 0.23379 0.23600 0.23829 0.24002 0.24516 0.24964 0.25356 0.25455 0.25669 0.26251 0.26679 0.27160 0.27613 0.28338 0.28621 0.28702 0.28776 0.29153 0.29987 0.30647 0.30859 0.31880 0.32205 0.32315 0.34215 0.34544 0.35181 0.36323 0.36394 0.37349 0.37469 0.38145 0.38604 0.38994 0.39294 0.40196 0.40636 0.41213 0.41526 0.41750 0.42707 0.42767 0.43470 0.43755 0.44649 0.45293 0.46024 0.46097 0.46821 0.47410 0.47532 0.48319 0.48802 0.49746 0.50137 0.51109 0.51890 0.51984 0.52883 0.52974 0.54044 0.54345 0.55159 0.55380 0.56103 0.56685 0.56867 0.57441 0.58638 0.58689 0.59286 0.59307 0.60262 0.60560 0.61575 0.61693 0.62511 0.62822 0.63402 0.64048 0.64554 0.64833 0.65183 0.66391 0.67130 0.67585 0.67728 0.68570 0.68879 0.70670 0.70737 0.71376 0.71390 0.71686 0.71998 0.72505 0.73408 0.73638 0.73877 0.74891 0.75502 0.75988 0.76401 0.77231 0.77642 0.78105 0.78826 0.79009 0.79887 0.81382 0.82311 0.82648 0.84526 0.85133 0.86457 0.87412 0.87864 0.88224 0.89121 0.89810 0.90569 0.91752 0.92006 0.92243 0.94690 0.95847 0.96766 0.96872 0.97551 0.99527 1.00344 1.00601 1.00837 1.01619 1.02779 1.03203 1.04470 1.04763 1.04854 1.05835 1.07305 1.08636 1.09344 1.09590 1.09625 1.10683 1.10907 1.11899 1.12407 1.12736 1.13638 1.14129 1.15169 1.15560 1.16811 1.16921 1.18304 1.18542 1.19701 1.20591 1.21573 1.21879 1.22085 1.23722 1.23772 1.24137 1.25280 1.26131 1.26379 1.26574 1.27124 1.27914 1.29319 1.29617 1.29940 1.30222 1.30843 1.31269 1.32480 1.34328 1.34509 1.34967 1.36880 1.37916 1.37995 1.39027 1.40826 1.41288 1.42603 1.43952 1.44899 1.46187 1.46409 1.46737 1.47483 1.48671 1.49145 1.50313 1.51302 1.52316 1.52667 1.53345 1.55657 1.56681 1.57446 1.57889 1.59560 1.60235 1.60989 1.62419 1.63019 1.63888 1.64774 1.66043 1.67649 1.67934 1.70112 1.71252 1.72184 1.73266 1.75403 1.75846 1.76950 1.78750 1.80700 1.81903 1.82993 1.83808 1.84836 1.86321 1.88533 1.90426 1.92756 1.93112 1.93381 1.95418 1.95903 1.96123 1.97090 1.98189 1.98500 2.00279 2.01964 2.04703 2.05246 2.07254 2.08252 2.08255 2.09274 2.10577 2.11065 2.12138 2.13139 2.15428 2.16535 2.18572 2.18716 2.19794 2.21754 2.23872 2.24859 2.25834 2.27089 2.30213 2.31902 2.33285 2.33671 2.34158 2.35189 2.37162 2.37224 2.37866 2.39059 2.42118 2.42885 2.46838 2.47533 2.48803 2.49197 2.49586 2.52307 2.54740 2.57029 2.57212 2.58964 2.60115 2.60287 2.63294 2.64099 2.66005 2.67002 2.68208 2.72062 2.72885 2.73808 2.75349 2.76592 2.76964 2.77326 2.78197 2.78759 2.80242 2.82509 2.82832 2.84309 2.84699 2.86333 2.86717 2.87142 2.87986 2.88138 2.89790 2.89988 2.91498 2.92490 2.93148 2.94080 2.94438 2.96832 2.97628 3.00437 3.01150 3.02545 3.04274 3.04949 3.06582 3.09011 3.11146 3.11187 3.14526 3.15218 3.15830 3.17996 3.18613 3.18712 3.21117 3.22291 3.23589 3.24723 3.27449 3.27623 3.28930 3.31987 3.32707 3.32838 3.33688 3.35142 3.35783 3.36334 3.37181 3.37409 3.38922 3.41693 3.43808 3.45850 3.46894 3.47547 3.48842 3.49145 3.52254 3.53781 3.54567 3.55103 3.55933 3.56134 3.59479 3.59904 3.61121 3.61814 3.64719 3.64768 3.66465 3.67134 3.69687 3.71350 3.73548 3.75930 3.77002 3.77374 3.78011 3.79768 3.80366 3.82614 3.83057 3.84748 3.87209 3.88307 3.88972 3.89901 3.91273 3.94858 3.95656 3.99076 4.00906 4.01167 4.02249 4.03323 4.04003 4.05057 4.06479 4.09006 4.09265 4.10615 4.11055 4.14670 4.17805 4.20475 4.21402 4.22020 4.24156 4.26268 4.28277 4.28385 4.29517 4.29809 4.29833 4.30720 4.33886 4.34482 4.35817 4.37247 4.38572 4.40320 4.41498 4.44124 4.44733 4.45811 4.46746 4.48983 4.50815 4.51528 4.52848 4.53785 4.58359 4.61532 4.62474 4.66061 4.66251 4.68244 4.69270 4.69805 4.73976 4.74923 4.76748 4.78794 4.81021 4.87172 4.88409 4.88994 4.92010 4.92672 4.93940 4.96495 5.00170 5.03298 5.05604 5.07611 5.09733 5.12204 5.14004 5.15486 5.16965 5.17702 5.21465 5.21527 5.24965 5.25724 5.30235 5.34247 5.36266 5.38750 5.42379 5.48240 5.50221 5.56693 5.57487 5.59511 5.62129 5.70992 5.75020 5.82924 5.84057 5.86712 5.91351 5.93788 5.97596 6.03088 6.11456 6.16346 6.22845 6.30259 6.31490 6.38089 6.51297 6.53805 6.61841 6.85222 7.03570 7.06335 7.08520 7.10151 7.10631 7.13427 7.17353 7.20634 7.21135 7.25359 7.25826 7.29884 7.30080 7.33075 7.33671 7.36112 7.36424 7.38839 7.39792 7.41840 7.42229 7.42247 7.50216 7.50499 7.50711 7.55322 7.57584 7.59410 7.61240 7.61865 7.67430 7.81534 7.82332 7.86544 7.89953 7.92830 7.95092 7.98556 8.00347 8.06845 8.11354 8.14201 8.20479 8.20943 8.28378 8.31410 8.38464 8.40043 8.46131 8.47579 8.62419 9.32023 10.02265 10.13137 10.34100 10.40684 10.41915 10.42329 10.42470 10.47990 10.52408 10.55310 10.58765 10.64734 10.71199 10.77057 10.82417 10.82618 10.89348 10.96825 11.08820 11.12305 11.25454 11.30597 11.48149 11.55634 11.93275 11.93691 14.29825 14.36880 14.59323 14.71244 15.25013 24.10465 24.48592 24.84665 25.00848 25.03411 25.20148 25.32462 25.43363 25.59718 25.75800 26.02453 27.07918 28.13220 36.03145 36.19224 36.25569 36.33349 36.39304 50.41381 216.02716 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 Cl O N N N N N C C C C C C C C C C H H H H H H -0.269090 -0.439890 -0.738560 -0.260629 -0.973840 -0.560002 -0.981927 0.237888 0.465323 1.553662 -0.206180 0.224510 0.844161 -0.855921 0.209597 0.549495 0.027188 0.189240 0.170848 0.174335 0.217015 0.226857 0.195922 -0.00000 4.9120 -5.7481 -0.0010 7.5610 -126.2365 -104.3653 -104.9990 2.8831 -0.0011 -0.0036 -14.3695 7.5016 6.8679 2.8831 -0.0011 -0.0036 164.1263 -49.3610 -0.0002 8.6310 -55.4467 0.0057 9.1977 7.6918 -0.0042 0.0043 -7253.8099 -1043.9287 -112.7783 292.4059 -0.0370 -28.5383 -0.0153 0.0074 0.0006 -1089.9450 -1116.9918 -198.5455 -0.0282 -0.0023 -1.8576 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR APULGAR 2023-01-25T00:00:00.000 0 Single Point triazoxide CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1194.0908362 RMSD=4.011e-09 Dipole=1.9355643,-2.258911,0.0018492 Quadrupole=-10.689103,5.5829644,5.1061386,2.1217749,-0.0026485,-0.0032274 PG=C01 [X(C10H6Cl1N5O1)] 0 4.9696733788 -0.0579251872 0.0001852095 0 0.4655633366 2.7189463168 -0.0023812321 0 -2.9940707516 -0.1686047681 0.0003248702 0 0.0758997287 1.5336873667 -0.0018279527 0 -0.8499995113 -1.0670050238 0.0009953095 0 -1.2155018102 1.298264713 -0.0012865095 0 -5.1613909028 0.313049225 -0.0001021674 0 1.0082507453 0.4815871462 -0.0006241624 0 0.4879611216 -0.8333545404 0.0007243771 0 -1.6034066668 0.001558245 0.0000568353 0 2.3844106495 0.7510130655 -0.0007703798 0 1.408462168 -1.906131009 0.0018578634 0 3.2362667016 -0.3276040543 0.0003737878 0 2.7597644004 -1.658290252 0.0016775335 0 -3.6692410091 -1.3862122269 0.0016265246 0 -3.9582020272 0.822664953 -0.0007491356 0 -4.9918572838 -1.0651452839 0.0014913241 0 2.7401346965 1.7711668305 -0.0018022652 0 1.0256154552 -2.9189724918 0.0028916087 0 3.4661255614 -2.4789771439 0.0025540716 0 -3.145731993 -2.3256614931 0.0025904666 0 -3.7003067902 1.8685215531 -0.0019291105 0 -5.8353636774 -1.7380375881 0.0023513558