Gaussian 16 GINC-GARGANTILLA PAULAPLA Optimization thiabendazole CONF3 octanol EM64L-G16RevC.01 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 52 52 358 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(C10H7N3S)] C1[X(C10H7N3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 194.19209999999993 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;2;3;4;1;15;16;17;18;19;20;21/rA:21nS0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:4.0323,.4993,.0001;-.5824,1.1405,-.0003;-.633,-1.0817,.0002;2.1834,-1.2507,-.0006;-1.8871,.7195,-.0001;-1.9409,-.6866,.0003;.1259,.044,-.0002;1.5746,-.0266,-.0004;-3.0694,1.4597,-.0001;-3.1404,-1.3891,.0006;-4.2663,.7679,.0003;-4.3007,-.6354,.0007;2.4163,1.0442,0;3.4669,-1.1267,-.0002;-3.0448,2.5421,-.0006;-3.17,-2.4709,.001;-5.1993,1.3165,-.0003;-5.2584,-1.1397,.0007;2.1626,2.0931,.0003;4.1579,-1.9584,-.0004;-.2772,-2.0257,-.0002; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3264849/Gau-23939.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3264849/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/thiabendazole/ #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 thiabendazole CONF3 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 3 3 3 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 13 14 5 7 6 7 21 8 14 6 9 10 8 13 11 15 12 16 12 17 18 19 20 1.7054 1.7215 1.371 1.3054 1.3663 1.3576 1.0089 1.3671 1.2895 1.4071 1.395 1.39 1.4504 1.362 1.3824 1.0827 1.3836 1.0822 1.4037 1.0824 1.0823 1.0791 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 6 6 7 8 2 2 6 3 3 5 2 2 3 4 4 7 5 5 11 6 6 12 9 9 12 10 10 11 1 1 8 1 1 4 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 7 7 21 21 14 6 9 9 5 10 10 3 8 8 7 13 13 11 15 15 12 16 16 12 17 17 11 18 18 8 19 19 4 20 20 89.4593 104.9755 107.1834 127.4595 125.3571 110.9217 110.0803 130.0642 119.8555 104.6116 132.8399 122.5485 113.1493 125.6524 121.1983 119.2311 115.3905 125.3783 117.9212 120.7475 121.3313 116.6388 121.9199 121.4413 121.4339 119.5163 119.0498 121.6021 119.2247 119.1731 109.5344 122.2347 128.2309 114.694 121.1031 124.2028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 7 7 5 5 7 7 21 21 6 6 21 21 14 14 8 8 2 2 9 9 2 2 6 6 3 3 5 5 2 2 3 3 4 4 7 7 5 5 15 15 6 6 16 16 9 9 17 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 14 14 5 5 7 7 6 6 6 6 7 7 7 7 8 8 14 14 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 8 19 4 20 6 9 3 8 5 10 5 10 2 8 2 8 7 13 1 20 3 10 3 10 11 15 11 15 12 16 12 16 4 13 4 13 1 19 1 19 12 17 12 17 11 18 11 18 10 18 10 18 -0.003 179.9841 0.0102 179.9863 0.0033 -179.9948 -0.0059 179.9982 -0.0037 180.0 -179.9544 0.0492 0.0063 -179.9976 179.9583 -0.0456 -179.974 0.0118 -0.0141 -179.9894 0.0003 179.9971 179.9986 -0.0046 -179.9949 0.0126 0.0072 -179.9854 179.9932 0.0055 -0.0026 -179.9904 -179.9829 0.0328 0.0215 -179.9628 -0.0042 -179.9903 179.9807 -0.0055 -0.0029 -179.9694 179.9897 0.0232 0.0071 179.9846 179.9949 -0.0276 -0.0045 -179.9821 179.9621 -0.0154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 358 A 574 372 883.3364184648 21 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= 358 RedAO= T EigKep= 1.34D-06 NBF= 358 NBsUse= 356 1.00D-06 EigRej= 6.91D-07 NBFU= 356 Berny optimization. local minimum Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01422 0.01964 0.02021 0.02084 0.02113 0.02130 0.02151 0.02173 0.02181 0.02189 0.02194 0.02246 0.02261 0.02268 0.02329 0.02487 0.02499 0.02550 0.13200 0.15992 0.16000 0.16000 0.16000 0.16007 0.16059 0.19924 0.22002 0.22615 0.23432 0.24241 0.24500 0.24680 0.25010 0.26916 0.30800 0.34985 0.35678 0.35711 0.35724 0.35753 0.35847 0.36136 0.39109 0.39998 0.43258 0.44319 0.44557 0.46161 0.46548 0.47124 0.47978 0.48806 0.50696 0.53267 0.53669 0.62415 0.63078 -8.78544402e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.26118 3.29593 2.61747 2.49416 2.60479 2.59132 1.91053 2.61463 2.45248 2.67617 2.64621 2.63523 2.75091 2.58677 2.62680 2.04888 2.62921 2.04815 2.66485 2.04925 2.04907 2.03953 2.04588 1.55460 1.83545 1.87327 2.22326 2.18665 1.93692 1.91958 2.27226 2.09135 1.82853 2.31535 2.13930 1.96795 2.19839 2.11685 2.08017 2.01262 2.19040 2.05772 2.10481 2.12066 2.03665 2.12245 2.12409 2.12060 2.08504 2.07754 2.12075 2.08166 2.08078 1.91732 2.12714 2.23872 2.00332 2.10989 2.16998 -0.00105 3.14118 0.00124 -3.14144 0.00002 -3.14159 -0.00003 3.14159 -0.00001 -3.14158 -3.14135 0.00026 0.00003 -3.14159 3.14137 -0.00025 -3.14129 0.00017 -0.00103 -3.14150 -0.00001 3.14157 -3.14159 -0.00001 -3.14157 0.00001 -0.00000 3.14159 3.14158 -0.00003 0.00001 3.14159 -3.14154 0.00019 0.00008 -3.14137 0.00074 -3.14154 -3.14099 -0.00009 0.00001 3.14159 -3.14158 0.00000 -0.00001 3.14158 -3.14158 0.00001 -0.00000 -3.14159 -3.14159 0.00001 -0.00006 0.00004 -0.00002 -0.00005 -0.00001 -0.00000 0.00001 0.00006 -0.00012 0.00007 0.00004 0.00006 0.00004 0.00004 0.00001 0.00000 -0.00002 0.00001 0.00005 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00003 -0.00000 0.00003 -0.00002 -0.00001 -0.00004 -0.00001 0.00005 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00006 0.00002 -0.00007 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00006 -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 -0.00004 0.00000 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00038 0.00030 0.00018 0.00008 0.00005 -0.00002 -0.00007 0.00014 0.00010 -0.00048 -0.00028 -0.00038 -0.00046 -0.00034 -0.00015 -0.00005 -0.00007 -0.00006 -0.00030 -0.00005 -0.00008 -0.00002 -0.00006 0.00004 0.00018 0.00028 -0.00005 -0.00024 -0.00002 -0.00000 -0.00001 0.00002 -0.00005 -0.00003 0.00008 -0.00041 0.00031 0.00011 -0.00001 0.00025 -0.00024 0.00000 -0.00005 0.00005 -0.00002 -0.00015 0.00017 -0.00004 0.00004 -0.00000 -0.00004 0.00009 -0.00005 -0.00013 0.00013 0.00001 -0.00014 0.00020 -0.00007 0.00094 0.00037 -0.00112 -0.00013 -0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00029 -0.00018 0.00095 -0.00009 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00010 -0.00002 0.00009 -0.00003 -0.00065 -0.00003 -0.00053 0.00009 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00034 -0.00013 -0.00019 -0.00012 -0.00006 -0.00001 0.00007 0.00001 -0.00029 0.00050 0.00031 0.00042 0.00050 0.00027 0.00016 0.00005 0.00006 0.00006 0.00032 0.00005 0.00008 0.00003 0.00008 -0.00008 -0.00019 -0.00029 0.00004 0.00025 0.00006 -0.00001 0.00003 -0.00002 0.00004 0.00005 -0.00009 0.00044 -0.00033 -0.00011 -0.00010 -0.00029 0.00039 -0.00001 0.00007 -0.00007 0.00002 0.00018 -0.00020 0.00004 -0.00005 0.00001 0.00005 -0.00010 0.00006 0.00017 -0.00024 0.00007 0.00014 -0.00034 0.00020 0.00017 0.00006 -0.00017 -0.00004 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00006 -0.00001 -0.00001 0.00005 0.00005 -0.00002 0.00001 0.00013 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00005 -0.00014 -0.00002 -0.00010 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00017 -0.00000 -0.00005 -0.00001 -0.00003 0.00000 0.00015 -0.00018 0.00002 0.00002 0.00004 0.00004 -0.00007 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00000 -0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00011 -0.00004 0.00015 -0.00000 0.00002 -0.00002 -0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00011 0.00007 0.00001 -0.00014 0.00014 0.00110 0.00042 -0.00129 -0.00017 -0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00004 0.00001 0.00002 0.00003 0.00004 -0.00032 -0.00017 0.00107 -0.00010 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00009 -0.00007 0.00008 -0.00008 -0.00078 -0.00005 -0.00063 0.00010 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 3.26122 3.29610 2.61747 2.49411 2.60479 2.59129 1.91053 2.61478 2.45229 2.67620 2.64623 2.63527 2.75095 2.58671 2.62682 2.04888 2.62920 2.04815 2.66486 2.04925 2.04907 2.03954 2.04589 1.55456 1.83544 1.87327 2.22326 2.18666 1.93696 1.91957 2.27227 2.09135 1.82852 2.31537 2.13930 1.96798 2.19836 2.11685 2.08006 2.01258 2.19055 2.05771 2.10483 2.12064 2.03664 2.12247 2.12407 2.12061 2.08503 2.07755 2.12076 2.08164 2.08079 1.91736 2.12703 2.23879 2.00332 2.10975 2.17011 0.00005 -3.14158 -0.00006 3.14158 -0.00000 3.14159 -0.00002 3.14159 -0.00003 3.14159 -3.14140 0.00022 0.00003 -3.14158 3.14140 -0.00020 3.14158 -0.00000 0.00004 3.14159 0.00002 3.14159 -3.14157 -0.00000 3.14159 -0.00000 -0.00000 3.14159 3.14157 -0.00003 0.00001 -3.14159 -3.14145 0.00013 0.00016 -3.14145 -0.00004 3.14159 3.14157 0.00001 0.00000 -3.14159 -3.14159 -0.00000 -0.00001 3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000025 0.001798 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.916612e-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 1 1 2 2 3 3 3 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 13 14 5 7 6 7 21 8 14 6 9 10 8 13 11 15 12 16 12 17 18 19 20 1.7257 1.7441 1.3851 1.3199 1.3784 1.3713 1.011 1.3836 1.2978 1.4162 1.4003 1.3945 1.4557 1.3689 1.39 1.0842 1.3913 1.0838 1.4102 1.0844 1.0843 1.0793 1.0826 -DE/DX = -0.0001|-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 = -0.0001|-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 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 13 5 6 6 7 8 2 2 6 3 3 5 2 2 3 4 4 7 5 5 11 6 6 12 9 9 12 10 10 11 1 1 8 1 1 4 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 7 7 21 21 14 6 9 9 5 10 10 3 8 8 7 13 13 11 15 15 12 16 16 12 17 17 11 18 18 8 19 19 4 20 20 89.072 105.1634 107.3307 127.3837 125.2856 110.9773 109.9835 130.1907 119.8258 104.7671 132.66 122.5729 112.7553 125.9584 121.2864 119.1849 115.3146 125.5005 117.8985 120.5965 121.505 116.6913 121.6073 121.7014 121.5015 119.4642 119.0343 121.51 119.2701 119.2198 109.8545 121.8763 128.2692 114.7815 120.8879 124.3305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 7 7 5 5 7 7 21 21 6 6 21 21 14 14 8 8 2 2 9 9 2 2 6 6 3 3 5 5 2 2 3 3 4 4 7 7 5 5 15 15 6 6 16 16 9 9 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 14 14 5 5 7 7 6 6 6 6 7 7 7 7 8 8 14 14 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 8 19 4 20 6 9 3 8 5 10 5 10 2 8 2 8 7 13 1 20 3 10 3 10 11 15 11 15 12 16 12 16 4 13 4 13 1 19 1 19 12 17 12 17 11 18 11 18 10 18 10 -0.0603 -180.0235 0.0709 180.009 0.0014 180.0003 -0.0017 179.9997 -0.0005 180.0006 -179.986 0.0151 0.0015 -179.9999 179.9874 -0.014 180.0174 0.0099 -0.059 180.0054 -0.0005 179.9986 -179.9996 -0.0005 180.001 0.0008 -0.0001 179.9997 179.9995 -0.0014 0.0008 -180.0002 -179.9972 0.0111 0.0044 -179.9873 0.0426 180.0028 180.0345 -0.0052 0.0004 -180.0001 -179.9994 0.0002 -0.0005 179.9994 -179.9995 0.0004 -0.0001 180.0 -179.9997 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0146245752 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 0 194.19209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;2;3;4;1;15;16;17;18;19;20;21/rA:21nS0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:4.0323,.4993,.0001;-.5824,1.1405,-.0003;-.633,-1.0817,.0002;2.1834,-1.2507,-.0006;-1.8871,.7195,0;-1.9409,-.6866,.0003;.1259,.044,-.0002;1.5746,-.0266,-.0004;-3.0694,1.4597,-.0001;-3.1404,-1.3891,.0006;-4.2663,.7679,.0003;-4.3007,-.6354,.0007;2.4163,1.0442,0;3.4669,-1.1267,-.0002;-3.0448,2.5421,-.0006;-3.17,-2.4709,.001;-5.1993,1.3165,-.0003;-5.2584,-1.1397,.0007;2.1626,2.0931,.0003;4.1579,-1.9584,-.0004;-.2771,-2.0257,-.0002; 0.000000 4.659030 0.000000 4.925927 2.222761 0.000000 2.545799 3.656147 2.821466 0.000000 5.923487 1.370962 2.194701 4.522190 0.000000 6.089854 2.276887 1.366284 4.162724 1.407126 0.000000 3.932810 1.305393 1.357636 2.430915 2.123322 2.192238 0.000000 2.513305 2.452535 2.446821 1.367115 3.541207 3.577018 1.450420 0.000000 7.166389 2.507448 3.520597 5.910863 1.394956 2.424913 3.494936 4.876117 0.000000 7.417126 3.597540 2.526156 5.325577 2.452896 1.389998 3.566895 4.907950 2.849647 0.000000 8.302934 3.702695 4.076931 6.758162 2.379688 2.742764 4.451470 5.894706 1.382406 2.433109 0.000000 8.409894 4.120631 3.694717 6.513194 2.767862 2.360289 4.478461 5.906783 2.430085 1.383584 1.403680 0.000000 1.705364 3.000277 3.717256 2.306718 4.315667 4.688486 2.499271 1.362023 5.501493 6.066163 6.688337 6.923841 0.000000 1.721507 4.640768 4.100138 1.289470 5.663312 5.425698 3.540108 2.188775 7.029415 6.612479 7.961846 7.783078 2.411731 0.000000 7.366064 2.833374 4.352964 6.459054 2.159237 3.412200 4.036596 5.285606 1.082658 3.932303 2.153994 3.416631 5.662869 7.474098 0.000000 7.790687 4.442732 2.892411 5.490639 3.438619 2.166572 4.145812 5.337215 3.931868 1.082223 3.419285 2.155834 6.600215 6.771591 5.014522 0.000000 9.267739 4.620299 5.157742 7.816320 3.365623 3.824856 5.475190 6.905837 2.134705 3.399885 1.082385 2.148801 7.620543 9.004008 2.478692 4.296805 0.000000 9.434130 5.202302 4.625709 7.442572 3.849908 3.348201 5.512877 6.923068 3.398227 2.132602 2.150082 1.082326 7.979376 8.725246 4.295895 2.476620 2.456834 0.000000 2.456804 2.905558 4.230173 3.343835 4.276298 4.956396 2.889042 2.199694 5.270232 6.344058 6.564039 7.015587 1.079105 3.473896 5.226757 7.018967 7.402776 8.094510 0.000000 2.460904 5.663350 4.870475 2.097509 6.611556 6.230033 4.501810 3.225684 7.994850 7.320469 8.854336 8.561422 3.471118 1.081315 8.493145 7.345760 9.913754 9.451790 4.516139 0.000000 4.994724 3.180933 1.008916 2.579703 3.182445 2.135746 2.108636 2.725011 4.465986 2.933179 4.870050 4.256982 4.084057 3.850451 5.340871 2.926864 5.949644 5.059413 4.787156 4.435558 0.000000 C10H7N3S 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 0 194.19209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;2;3;4;1;15;16;17;18;19;20;21/rA:21nS0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-4.0827,-.5256,.0001;.5346,-1.1477,-.0003;.576,1.0747,.0002;-2.241,1.2321,-.0006;1.8376,-.7212,-.0001;1.8856,.6851,.0002;-.1782,-.0541,-.0002;-1.6272,.0105,-.0004;3.023,-1.4565,-.0002;3.0821,1.3925,.0006;4.2169,-.7597,.0002;4.2455,.6436,.0006;-2.4645,-1.0638,-.0001;-3.524,1.1027,-.0002;3.0029,-2.539,-.0006;3.1072,2.4745,.001;5.1523,-1.3045,-.0003;5.2011,1.1519,.0006;-2.2064,-2.1116,.0003;-4.2185,1.9316,-.0005;.2163,2.0173,-.0003; 2.6122152 0.2976822 0.2672294 -88.89868 -14.36744 -14.33265 -14.30367 -10.25027 -10.24424 -10.22567 -10.21353 -10.21211 -10.19813 -10.17838 -10.17299 -10.17278 -10.17005 -7.98579 -5.94824 -5.94455 -5.94237 -1.03876 -0.99251 -0.89366 -0.85623 -0.82250 -0.79066 -0.75083 -0.73153 -0.64921 -0.62984 -0.62371 -0.59707 -0.57267 -0.54755 -0.51766 -0.50718 -0.46817 -0.46788 -0.44947 -0.44006 -0.43051 -0.42883 -0.42663 -0.38689 -0.37025 -0.36171 -0.35647 -0.32251 -0.30596 -0.30169 -0.29310 -0.28141 -0.23891 -0.22480 -0.05574 -0.03004 0.00066 0.00122 0.00363 0.01302 0.01513 0.02475 0.03125 0.03970 0.04261 0.04611 0.05095 0.05866 0.05972 0.06561 0.07760 0.07780 0.08312 0.08723 0.09082 0.09924 0.10375 0.10388 0.11721 0.11853 0.12311 0.12872 0.13298 0.14415 0.14425 0.14670 0.14962 0.15935 0.16463 0.16709 0.17208 0.17784 0.17857 0.18322 0.18758 0.18998 0.20029 0.20170 0.20250 0.20708 0.21216 0.21418 0.21930 0.22436 0.22756 0.23145 0.23671 0.23904 0.25038 0.25178 0.25618 0.25745 0.26695 0.27090 0.27614 0.28119 0.28285 0.29694 0.30143 0.30872 0.31331 0.31710 0.31799 0.32721 0.33715 0.35345 0.35642 0.36143 0.36572 0.38343 0.39656 0.40552 0.41290 0.43406 0.43839 0.44842 0.46612 0.49263 0.52404 0.52451 0.53485 0.54097 0.54190 0.54660 0.54768 0.55089 0.57218 0.58234 0.58893 0.60765 0.61054 0.61465 0.62257 0.62776 0.63727 0.66377 0.67507 0.67997 0.69389 0.69532 0.70278 0.70989 0.71807 0.71849 0.72297 0.74430 0.74481 0.76326 0.77238 0.79126 0.79499 0.81264 0.81861 0.82964 0.84272 0.85100 0.85600 0.85648 0.86131 0.88949 0.89175 0.90702 0.90816 0.91893 0.92520 0.93177 0.94832 0.95029 0.96497 0.97767 0.98351 0.99211 1.00139 1.00977 1.01666 1.03015 1.04116 1.05963 1.06735 1.08323 1.10288 1.13294 1.14148 1.14251 1.15475 1.16860 1.18238 1.20440 1.20548 1.26315 1.28795 1.29349 1.32732 1.33851 1.41608 1.42944 1.44821 1.49352 1.50314 1.54065 1.54337 1.55739 1.57018 1.58706 1.59588 1.60177 1.62548 1.64517 1.65252 1.65970 1.67383 1.67426 1.68141 1.70093 1.72593 1.74752 1.75235 1.78637 1.78691 1.80915 1.82272 1.82622 1.84078 1.87248 1.87597 1.90076 1.90965 1.91023 1.91636 1.94629 1.95639 1.96856 1.98752 1.99317 2.01918 2.02749 2.05645 2.06368 2.09414 2.13917 2.16119 2.18988 2.19844 2.19942 2.24336 2.25762 2.28504 2.32935 2.36243 2.39330 2.41310 2.42978 2.43595 2.45832 2.50391 2.51119 2.56333 2.56481 2.61047 2.62219 2.62948 2.68621 2.69557 2.70516 2.72398 2.73493 2.75401 2.76010 2.76943 2.77870 2.78927 2.79541 2.81912 2.82340 2.82440 2.83011 2.83480 2.84336 2.87744 2.89074 2.89945 2.93366 2.97137 2.97245 3.02617 3.05274 3.08337 3.11084 3.14553 3.17425 3.26779 3.29415 3.32318 3.34171 3.37025 3.45368 3.47762 3.49973 3.54925 3.56048 3.63869 3.69656 3.70035 3.85359 3.87272 3.88423 3.92890 3.96427 3.96583 4.04466 4.10312 4.20045 4.24614 4.46717 4.57855 4.83208 4.85731 5.00450 5.13043 5.35048 7.95797 17.25756 17.40501 17.48584 23.64154 23.73243 23.89177 23.94707 23.95392 24.01919 24.07551 24.11961 24.12980 24.21405 35.60446 35.64878 35.80820 189.11033 1-A. -2.5652 2.8164 -0.0001 3.8095 -69.5882 -80.0186 -92.7440 1.6604 -0.0041 0.0007 11.1954 0.7650 -11.9604 1.6604 -0.0041 0.0007 -42.6298 13.5934 -0.0037 -2.1222 16.7190 -0.0162 -13.2047 1.7311 0.0018 0.0135 -4040.9624 -564.9526 -109.1993 -98.3692 -0.1796 19.7274 -0.0115 -0.1438 -0.0265 -748.5788 -848.2509 -134.7298 0.0305 -0.0512 0.9777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.19209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;2;3;4;1;15;16;17;18;19;20;21/rA:21nS0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:4.0761,.5029,-.0012;-.5846,1.156,-.0001;-.6337,-1.0845,.0001;2.2035,-1.2626,-.0001;-1.9024,.7296,0;-1.9531,-.6857,.0002;.1361,.0503,-.0001;1.59,-.0225,-.0001;-3.0915,1.4691,0;-3.1544,-1.3939,.0004;-4.2926,.7694,.0002;-4.3241,-.6404,.0003;2.4396,1.0508,-.0001;3.4956,-1.1418,.0002;-3.0672,2.5531,-.0001;-3.175,-2.4775,.0005;-5.2287,1.3167,.0001;-5.282,-1.1485,.0005;2.1901,2.1009,-.0001;4.1868,-1.9751,.0002;-.2786,-2.0311,0; 0.000000 4.706157 0.000000 4.970099 2.241088 0.000000 2.573679 3.690932 2.842752 0.000000 5.982748 1.385104 2.213737 4.563667 0.000000 6.145230 2.294509 1.378396 4.196445 1.416171 0.000000 3.965884 1.319850 1.371267 2.449034 2.148696 2.215051 0.000000 2.540982 2.473361 2.464300 1.383602 3.572442 3.604650 1.455717 0.000000 7.232381 2.526408 3.544283 5.958115 1.400312 2.437015 3.525685 4.913365 0.000000 7.475137 3.620222 2.539631 5.359498 2.465074 1.394503 3.593466 4.938638 2.863673 0.000000 8.372897 3.728130 4.101793 6.806477 2.390535 2.755076 4.486699 5.935649 1.390045 2.444430 0.000000 8.477577 4.148610 3.716997 6.557125 2.782329 2.371373 4.513318 5.946251 2.443219 1.391319 1.410175 0.000000 1.725741 3.025991 3.742309 2.325468 4.353858 4.723495 2.511418 1.368860 5.546887 6.104873 6.738072 6.971897 0.000000 1.744131 4.682713 4.129721 1.297796 5.713198 5.467807 3.564752 2.210045 7.085688 6.654823 8.019296 7.835749 2.433654 0.000000 7.431668 2.848759 4.376563 6.506914 2.163783 3.425016 4.065133 5.321952 1.084223 3.947896 2.164006 3.431895 5.708061 7.531472 0.000000 7.839684 4.462362 2.898014 5.513954 3.450344 2.168772 4.165678 5.360239 3.947502 1.083833 3.433881 2.166864 6.631180 6.803031 5.031724 0.000000 9.340333 4.646969 5.184662 7.867094 3.377784 3.839201 5.512308 6.949013 2.142683 3.413249 1.084416 2.156133 7.672960 9.064170 2.490112 4.314427 0.000000 9.502639 5.232248 4.648727 7.486325 3.866361 3.360878 5.549105 6.963615 3.413219 2.141668 2.158060 1.084320 8.028681 8.777614 4.313535 2.491132 2.465802 0.000000 2.471877 2.931126 4.256826 3.363513 4.316121 4.993103 2.902385 2.206501 5.319243 6.385683 6.618013 7.067450 1.079272 3.495578 5.276749 7.053047 7.460176 8.148020 0.000000 2.480481 5.706974 4.902061 2.107403 6.662836 6.273846 4.528819 3.249005 8.052078 7.364187 8.912481 8.614875 3.494095 1.082631 8.551317 7.378906 9.974399 9.504791 4.538717 0.000000 5.038292 3.201793 1.011009 2.598302 3.202858 2.148098 2.122306 2.743404 4.490458 2.945599 4.894424 4.277855 4.109365 3.877576 5.365768 2.930597 5.975992 5.080660 4.813281 4.465729 0.000000 C10H7N3S 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 0 194.19209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;2;3;4;1;15;16;17;18;19;20;21/rA:21nS0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-4.1206,-.5297,-.0005;.5429,-1.1617,.0001;.5819,1.0791,0;-2.2561,1.2443,.0001;1.8588,-.7293,0;1.9031,.6862,0;-.1828,-.0592,.0001;-1.637,.0069,.0002;3.0512,-1.4634,0;3.1012,1.3998,-.0001;4.2491,-.7582,-.0001;4.2742,.6517,-.0001;-2.4817,-1.0702,.0005;-3.5477,1.1176,.0005;3.0319,-2.5474,.0001;3.1168,2.4836,-.0002;5.1878,-1.3013,-.0001;5.2298,1.1641,-.0002;-2.2275,-2.1191,.0007;-4.2426,1.9477,.0004;.2225,2.0241,-.0002; 2.5764027 0.2929933 0.2630759 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= 369 369 369 369 369 MxSgAt= 21 MxSgA2= 21. 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= 358 RedAO= T EigKep= 1.43D-06 NBF= 358 NBsUse= 356 1.00D-06 EigRej= 7.29D-07 NBFU= 356 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= 367 367 367 367 367 MxSgAt= 21 MxSgA2= 21. 1 -1.00923860e+00 1.10806016e+00 -3.97346882e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.013895102 0.006886650 0.000010841 0.000633688 0.014769168 -0.000007422 0.001938896 -0.011134097 -0.000013192 -0.006884186 -0.011335716 0.000018658 -0.007923894 0.004453258 0.000009858 -0.006535161 -0.003429563 0.000003875 0.015304874 -0.002445140 -0.000009300 -0.007992949 0.003204077 0.000004760 0.000106442 0.005089636 0.000002304 0.000744521 -0.004702925 0.000022861 -0.004499519 0.002018016 -0.000035688 -0.005222796 -0.001974863 -0.000021876 -0.003466378 0.009615197 0.000005486 0.009897703 -0.008680576 -0.000033829 0.000451500 0.001187805 0.000003147 0.000569566 -0.001199507 -0.000008389 -0.001317280 0.000750122 0.000021985 -0.001371174 -0.000699069 0.000011604 0.000058898 0.000046200 -0.000003777 0.000880060 -0.000664531 0.000006514 0.000732086 -0.001754143 0.000011579 0.015304874 0.005053462 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -947.933730576735 -947.933733791818 -0.000003215083 -947.933733746206 0.000000045612 -947.933733884291 -0.000000138085 -947.933733892415 -0.000000008124 -947.933733893332 -0.000000000917 -947.933733893370 -0.000000000038 -947.933733893386 -0.000000000016 -947.933733893396 -0.000000000010 -947.933733893 9 9.450350851396e+02 -3.978716615985e+03 1.209117495572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324337089 LenY= 11324198264 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) PT3441.900S 2022-03-15T09:49:10.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N N N C C C C C C C C C C H H H H H H H 0.049708 -0.194978 -0.244104 -0.062882 0.733714 0.581843 0.156583 -0.387006 -0.715424 -0.817028 -0.238569 -0.242245 -0.044456 0.010357 0.148124 0.148614 0.156319 0.158110 0.215652 0.212309 0.375359 -0.00000 -88.90021 -14.36911 -14.33633 -14.30732 -10.25522 -10.24849 -10.23032 -10.21759 -10.21572 -10.20211 -10.18100 -10.17606 -10.17577 -10.17307 -7.98646 -5.94902 -5.94537 -5.94297 -1.03027 -0.98506 -0.88862 -0.85356 -0.81787 -0.78838 -0.74978 -0.73005 -0.64774 -0.62767 -0.62167 -0.59617 -0.57105 -0.54560 -0.51554 -0.50609 -0.46721 -0.46323 -0.44874 -0.44003 -0.42865 -0.42614 -0.42564 -0.38767 -0.37088 -0.36231 -0.35496 -0.32068 -0.30472 -0.30245 -0.29339 -0.28135 -0.23900 -0.22514 -0.05919 -0.03317 -0.00286 -0.00135 0.00330 0.00977 0.01506 0.02457 0.03074 0.03889 0.04298 0.04524 0.05078 0.05787 0.05978 0.06475 0.07649 0.07692 0.08282 0.08579 0.08962 0.09886 0.10181 0.10182 0.11598 0.11647 0.12212 0.12819 0.13186 0.14309 0.14313 0.14587 0.14853 0.15778 0.16222 0.16607 0.16855 0.17695 0.17765 0.18197 0.18742 0.18866 0.19908 0.19950 0.20117 0.20556 0.21153 0.21317 0.21833 0.22136 0.22663 0.22863 0.23461 0.23756 0.24936 0.24972 0.25480 0.25589 0.26510 0.26753 0.27347 0.27930 0.28211 0.29435 0.29901 0.30593 0.30931 0.31441 0.31904 0.32141 0.33522 0.34913 0.35302 0.35729 0.36379 0.37958 0.39084 0.40055 0.40853 0.42696 0.43458 0.44061 0.45987 0.48779 0.51709 0.52231 0.53114 0.53694 0.54021 0.54362 0.54490 0.54500 0.57233 0.58164 0.58381 0.60360 0.60964 0.61349 0.61930 0.62653 0.63669 0.66002 0.67150 0.68054 0.69039 0.69464 0.70034 0.70456 0.71436 0.71982 0.72086 0.74104 0.74436 0.75928 0.76926 0.78730 0.79018 0.81068 0.81718 0.82787 0.83901 0.84794 0.85287 0.85454 0.85816 0.88816 0.89090 0.90389 0.90704 0.91652 0.92355 0.92937 0.94492 0.94738 0.95445 0.97933 0.97948 0.98910 0.99964 1.00892 1.01315 1.02539 1.03751 1.05590 1.06297 1.08031 1.10045 1.12774 1.13653 1.13898 1.14875 1.16483 1.17713 1.19833 1.20020 1.25273 1.28730 1.28983 1.32404 1.33014 1.41252 1.41951 1.44824 1.48691 1.49666 1.53533 1.54070 1.55312 1.56554 1.57918 1.59116 1.59717 1.61681 1.63529 1.64653 1.65001 1.66411 1.67205 1.67497 1.69297 1.72181 1.73863 1.75077 1.77549 1.78228 1.79623 1.81358 1.81933 1.83613 1.86668 1.86875 1.89360 1.90216 1.90230 1.90847 1.93922 1.95237 1.96393 1.98152 1.98944 2.01533 2.02009 2.04923 2.05651 2.08527 2.12701 2.14954 2.17686 2.18475 2.19190 2.22825 2.24866 2.27711 2.31976 2.35132 2.38075 2.40736 2.41850 2.42439 2.44535 2.49022 2.49710 2.54849 2.55140 2.59983 2.60289 2.61552 2.67999 2.68064 2.69636 2.71903 2.73013 2.74423 2.74962 2.76124 2.77533 2.78209 2.78705 2.80961 2.81294 2.81617 2.81992 2.82029 2.83673 2.86884 2.87146 2.89470 2.92536 2.95595 2.96539 3.00476 3.02959 3.07577 3.08613 3.12032 3.15494 3.24162 3.27527 3.30051 3.32360 3.35275 3.43754 3.46223 3.48248 3.52974 3.54396 3.62089 3.67350 3.68787 3.83389 3.86454 3.86783 3.92291 3.95141 3.95765 4.03683 4.09348 4.19357 4.22675 4.45244 4.56193 4.81588 4.83776 4.98388 5.10370 5.32506 7.93284 17.25689 17.39453 17.47643 23.62901 23.71320 23.86725 23.92177 23.92852 23.99460 24.04617 24.08949 24.10409 24.18530 35.58721 35.62391 35.77953 189.08259 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 S N N N C C C C C C C C C C H H H H H H H 0.044990 -0.195206 -0.251988 -0.055034 0.710442 0.580648 0.144258 -0.410019 -0.705771 -0.799384 -0.233781 -0.240755 -0.025563 0.004886 0.150811 0.150926 0.158614 0.160484 0.218757 0.216658 0.376025 -0.00000 -9.96361434e-01 1.12094197e+00 -3.31875765e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5325 2.8492 -0.0008 3.8120 -68.8554 -79.9788 -93.1511 1.5472 0.0013 -0.0006 11.8064 0.6830 -12.4893 1.5472 0.0013 -0.0006 -41.7194 13.8839 -0.0032 -2.2260 17.5445 -0.0159 -13.1399 1.7492 -0.0012 -0.0066 -4086.2904 -570.9596 -110.1646 -103.5305 0.0660 19.4426 -0.0074 0.0154 0.0019 -756.6818 -863.8632 -136.4319 0.0214 -0.0055 0.8963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -947.9337339 3.611E-9 4.824E-5 8.7880052,0.4975052,-9.2855103,1.1127742,-0.0032324,-0.0014087 C01 [X(C10H7N3S1)] 0.9912669 -1.1254497 -0.0002463 -0.000042055 0.000045894 0.000106180 0.000025924 -0.000042882 -0.000003710 0.000012867 0.000029348 -0.000003427 0.000134468 -0.000038008 0.000074707 0.000079386 0.000068802 0.000005030 0.000040203 -0.000066739 -0.000001579 -0.000103714 0.000002789 0.000008565 -0.000009197 0.000062703 0.000017309 -0.000029073 0.000015861 0.000000459 -0.000053718 -0.000012011 -0.000002829 0.000000217 0.000043707 0.000000265 0.000015388 -0.000040855 -0.000000079 0.000082682 -0.000002817 -0.000075228 -0.000164846 -0.000078177 -0.000123451 -0.000000582 0.000004575 -0.000000006 -0.000015980 -0.000002184 0.000000406 -0.000000215 0.000008257 -0.000000227 -0.000004505 -0.000002209 0.000000344 0.000014282 0.000010278 -0.000008291 0.000024410 0.000004651 0.000001196 -0.000005942 -0.000010982 0.000004365 194.19209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;2;3;4;1;15;16;17;18;19;20;21/rA:21nS0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:4.0761,.5029,-.0012;-.5846,1.156,-.0001;-.6337,-1.0845,.0001;2.2035,-1.2626,-.0001;-1.9024,.7296,0;-1.9531,-.6857,.0002;.1361,.0503,-.0001;1.59,-.0225,-.0001;-3.0915,1.4691,0;-3.1544,-1.3939,.0004;-4.2926,.7694,.0002;-4.3241,-.6404,.0003;2.4396,1.0508,-.0001;3.4956,-1.1418,.0002;-3.0672,2.5531,-.0001;-3.175,-2.4775,.0005;-5.2287,1.3167,.0001;-5.282,-1.1485,.0005;2.1901,2.1009,-.0001;4.1868,-1.9751,.0002;-.2786,-2.0311,0; Gaussian 16 GINC-GARGANTILLA PAULAPLA Optimization thiabendazole CONF3 octanol EM64L-G16RevC.01 57 C1[X(C10H7N3S)] 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 0 194.19209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;2;3;4;1;15;16;17;18;19;20;21/rA:21nS0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:4.0761,.5029,-.0012;-.5846,1.156,-.0001;-.6337,-1.0845,.0001;2.2035,-1.2626,-.0001;-1.9024,.7296,0;-1.9531,-.6857,.0002;.1361,.0503,-.0001;1.59,-.0225,-.0001;-3.0915,1.4691,0;-3.1544,-1.3939,.0004;-4.2926,.7694,.0002;-4.3241,-.6404,.0003;2.4396,1.0508,-.0001;3.4956,-1.1418,.0002;-3.0672,2.5531,-.0001;-3.175,-2.4775,.0005;-5.2287,1.3167,.0001;-5.282,-1.1485,.0005;2.1901,2.1009,-.0001;4.1868,-1.9751,.0002;-.2786,-2.0311,0; Optimization thiabendazole CONF3 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 13.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/thiabendazole/octanol/CONF3/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 1 1 2 2 3 3 3 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 13 14 5 7 6 7 21 8 14 6 9 10 8 13 11 15 12 16 12 17 18 19 20 1.7257 1.7441 1.3851 1.3199 1.3784 1.3713 1.011 1.3836 1.2978 1.4162 1.4003 1.3945 1.4557 1.3689 1.39 1.0842 1.3913 1.0838 1.4102 1.0844 1.0843 1.0793 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 5 6 6 7 8 2 2 6 3 3 5 2 2 3 4 4 7 5 5 11 6 6 12 9 9 12 10 10 11 1 1 8 1 1 4 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 7 7 21 21 14 6 9 9 5 10 10 3 8 8 7 13 13 11 15 15 12 16 16 12 17 17 11 18 18 8 19 19 4 20 20 89.072 105.1634 107.3307 127.3837 125.2856 110.9773 109.9835 130.1907 119.8258 104.7671 132.66 122.5729 112.7553 125.9584 121.2864 119.1849 115.3146 125.5005 117.8985 120.5965 121.505 116.6913 121.6073 121.7014 121.5015 119.4642 119.0343 121.51 119.2701 119.2198 109.8545 121.8763 128.2692 114.7815 120.8879 124.3305 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 13 13 7 7 5 5 7 7 21 21 6 6 21 21 14 14 8 8 2 2 9 9 2 2 6 6 3 3 5 5 2 2 3 3 4 4 7 7 5 5 15 15 6 6 16 16 9 9 17 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 14 14 5 5 7 7 6 6 6 6 7 7 7 7 8 8 14 14 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 8 19 4 20 6 9 3 8 5 10 5 10 2 8 2 8 7 13 1 20 3 10 3 10 11 15 11 15 12 16 12 16 4 13 4 13 1 19 1 19 12 17 12 17 11 18 11 18 10 18 10 18 -0.0603 179.9765 0.0709 -179.991 0.0014 -179.9997 -0.0017 179.9997 -0.0005 -179.9994 -179.986 0.0151 0.0015 -179.9999 179.9874 -0.014 -179.9826 0.0099 -0.059 -179.9946 -0.0005 179.9986 -179.9996 -0.0005 -179.999 0.0008 -0.0001 179.9997 179.9995 -0.0014 0.0008 179.9998 -179.9972 0.0111 0.0044 -179.9873 0.0426 -179.9972 -179.9655 -0.0052 0.0004 179.9999 -179.9994 0.0002 -0.0005 179.9994 -179.9995 0.0004 -0.0001 -180.0 -179.9997 0.0005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00359 0.00532 0.01293 0.01500 0.01641 0.01710 0.01890 0.01970 0.02090 0.02162 0.02364 0.02820 0.03086 0.03253 0.03742 0.03979 0.04548 0.05890 0.09146 0.10170 0.10575 0.10646 0.11005 0.11852 0.12166 0.16021 0.16222 0.16947 0.18686 0.19256 0.19355 0.20905 0.22831 0.24104 0.25075 0.26564 0.30265 0.32752 0.33863 0.35448 0.35601 0.35797 0.35823 0.36440 0.37124 0.38322 0.40146 0.40911 0.42847 0.43475 0.43932 0.46202 0.46530 0.46579 0.49644 0.54464 0.56472 Angle between quadratic step and forces= 44.04 degrees. 1 2 0.00027373 0.00000011 0.00000012 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.26118 3.29593 2.61747 2.49416 2.60479 2.59132 1.91053 2.61463 2.45248 2.67617 2.64621 2.63523 2.75091 2.58677 2.62680 2.04888 2.62921 2.04815 2.66485 2.04925 2.04907 2.03953 2.04588 1.55460 1.83545 1.87327 2.22326 2.18665 1.93692 1.91958 2.27226 2.09135 1.82853 2.31535 2.13930 1.96795 2.19839 2.11685 2.08017 2.01262 2.19040 2.05772 2.10481 2.12066 2.03665 2.12245 2.12409 2.12060 2.08504 2.07754 2.12075 2.08166 2.08078 1.91732 2.12714 2.23872 2.00332 2.10989 2.16998 -0.00105 3.14118 0.00124 -3.14144 0.00002 -3.14159 -0.00003 3.14159 -0.00001 -3.14158 -3.14135 0.00026 0.00003 -3.14159 3.14137 -0.00025 -3.14129 0.00017 -0.00103 -3.14150 -0.00001 3.14157 -3.14159 -0.00001 -3.14157 0.00001 -0.00000 3.14159 3.14158 -0.00003 0.00001 3.14159 -3.14154 0.00019 0.00008 -3.14137 0.00074 -3.14154 -3.14099 -0.00009 0.00001 3.14159 -3.14158 0.00000 -0.00001 3.14158 -3.14158 0.00001 -0.00000 -3.14159 -3.14159 0.00001 -0.00006 0.00004 -0.00002 -0.00005 -0.00001 -0.00000 0.00001 0.00006 -0.00012 0.00007 0.00004 0.00006 0.00004 0.00004 0.00001 0.00000 -0.00002 0.00001 0.00005 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00003 -0.00000 0.00003 -0.00002 -0.00001 -0.00004 -0.00001 0.00005 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00006 0.00002 -0.00007 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00006 -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 -0.00004 0.00000 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 0.00030 -0.00009 -0.00011 -0.00003 -0.00003 0.00002 0.00021 -0.00029 0.00021 0.00010 0.00013 0.00009 0.00006 -0.00002 0.00001 -0.00005 0.00001 0.00011 0.00001 0.00002 0.00003 0.00003 0.00001 0.00000 0.00001 -0.00005 0.00004 0.00006 -0.00000 0.00006 -0.00006 -0.00007 0.00010 -0.00002 0.00007 -0.00004 -0.00003 -0.00025 -0.00009 0.00034 0.00004 0.00001 -0.00005 0.00001 0.00010 -0.00011 0.00000 -0.00001 0.00000 0.00003 -0.00005 0.00002 0.00006 -0.00013 0.00007 -0.00004 -0.00030 0.00035 0.00105 0.00041 -0.00124 -0.00016 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00025 -0.00027 -0.00003 -0.00000 0.00022 0.00025 -0.00030 -0.00017 0.00103 -0.00009 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00005 -0.00019 -0.00008 -0.00022 -0.00074 -0.00005 -0.00060 0.00009 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00022 0.00030 -0.00009 -0.00011 -0.00003 -0.00003 0.00002 0.00021 -0.00029 0.00021 0.00010 0.00013 0.00009 0.00006 -0.00002 0.00001 -0.00005 0.00001 0.00011 0.00001 0.00002 0.00003 0.00003 0.00001 0.00000 0.00001 -0.00005 0.00004 0.00006 -0.00000 0.00006 -0.00006 -0.00007 0.00010 -0.00002 0.00007 -0.00004 -0.00003 -0.00025 -0.00009 0.00034 0.00004 0.00001 -0.00005 0.00001 0.00010 -0.00011 0.00000 -0.00001 0.00000 0.00003 -0.00005 0.00002 0.00006 -0.00013 0.00007 -0.00004 -0.00030 0.00035 0.00105 0.00041 -0.00124 -0.00016 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00025 -0.00027 -0.00003 -0.00000 0.00022 0.00025 -0.00030 -0.00017 0.00103 -0.00009 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00005 -0.00019 -0.00008 -0.00022 -0.00074 -0.00005 -0.00060 0.00009 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 3.26096 3.29623 2.61738 2.49405 2.60476 2.59129 1.91055 2.61484 2.45219 2.67639 2.64631 2.63536 2.75100 2.58683 2.62679 2.04889 2.62916 2.04816 2.66495 2.04926 2.04909 2.03956 2.04590 1.55461 1.83545 1.87328 2.22321 2.18669 1.93698 1.91957 2.27232 2.09130 1.82846 2.31545 2.13928 1.96802 2.19835 2.11682 2.07992 2.01253 2.19074 2.05775 2.10482 2.12062 2.03665 2.12255 2.12398 2.12061 2.08504 2.07754 2.12078 2.08161 2.08079 1.91738 2.12701 2.23879 2.00327 2.10959 2.17032 0.00000 3.14159 -0.00000 -3.14159 -0.00000 3.14159 0.00000 -3.14159 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 -3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000025 0.001596 0.000274 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.370433e-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 1 1 2 2 3 3 3 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 13 14 5 7 6 7 21 8 14 6 9 10 8 13 11 15 12 16 12 17 18 19 20 1.7257 1.7441 1.3851 1.3199 1.3784 1.3713 1.011 1.3836 1.2978 1.4162 1.4003 1.3945 1.4557 1.3689 1.39 1.0842 1.3913 1.0838 1.4102 1.0844 1.0843 1.0793 1.0826 -DE/DX = -0.0001|-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 = -0.0001|-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 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 13 5 6 6 7 8 2 2 6 3 3 5 2 2 3 4 4 7 5 5 11 6 6 12 9 9 12 10 10 11 1 1 8 1 1 4 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 7 7 21 21 14 6 9 9 5 10 10 3 8 8 7 13 13 11 15 15 12 16 16 12 17 17 11 18 18 8 19 19 4 20 20 89.072 105.1634 107.3307 127.3837 125.2856 110.9773 109.9835 130.1907 119.8258 104.7671 132.66 122.5729 112.7553 125.9584 121.2864 119.1849 115.3146 125.5005 117.8985 120.5965 121.505 116.6913 121.6073 121.7014 121.5015 119.4642 119.0343 121.51 119.2701 119.2198 109.8545 121.8763 128.2692 114.7815 120.8879 124.3305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 7 7 5 5 7 7 21 21 6 6 21 21 14 14 8 8 2 2 9 9 2 2 6 6 3 3 5 5 2 2 3 3 4 4 7 7 5 5 15 15 6 6 16 16 9 9 17 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 14 14 5 5 7 7 6 6 6 6 7 7 7 7 8 8 14 14 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 8 19 4 20 6 9 3 8 5 10 5 10 2 8 2 8 7 13 1 20 3 10 3 10 11 15 11 15 12 16 12 16 4 13 4 13 1 19 1 19 12 17 12 17 11 18 11 18 10 18 10 -0.0603 179.9765 0.0709 -179.991 0.0014 180.0003 -0.0017 -180.0003 -0.0005 -179.9994 180.014 0.0151 0.0015 180.0001 -180.0126 -0.014 180.0174 0.0099 -0.059 180.0054 -0.0005 -180.0014 -179.9996 -0.0005 -179.999 0.0008 -0.0001 179.9997 -180.0005 -0.0014 0.0008 179.9998 180.0028 0.0111 0.0044 -179.9873 0.0426 -179.9972 180.0345 -0.0052 0.0004 179.9999 180.0006 0.0002 -0.0005 179.9994 180.0005 0.0004 -0.0001 -180.0 -179.9997 -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 = 0.0001|-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|-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 372 A 358 A 358 574 372 52 52 876.6462330099 21 21 21 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 -0.0147002315 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.706157 0.000000 4.970099 2.241088 0.000000 2.573679 3.690932 2.842752 0.000000 5.982748 1.385104 2.213737 4.563667 0.000000 6.145230 2.294509 1.378396 4.196445 1.416171 0.000000 3.965884 1.319850 1.371267 2.449034 2.148696 2.215051 0.000000 2.540982 2.473361 2.464300 1.383602 3.572442 3.604650 1.455717 0.000000 7.232381 2.526408 3.544283 5.958115 1.400312 2.437015 3.525685 4.913365 0.000000 7.475137 3.620222 2.539631 5.359498 2.465074 1.394503 3.593466 4.938638 2.863673 0.000000 8.372897 3.728130 4.101793 6.806477 2.390535 2.755076 4.486699 5.935649 1.390045 2.444430 0.000000 8.477577 4.148610 3.716997 6.557125 2.782329 2.371373 4.513318 5.946251 2.443219 1.391319 1.410175 0.000000 1.725741 3.025991 3.742309 2.325468 4.353858 4.723495 2.511418 1.368860 5.546887 6.104873 6.738072 6.971897 0.000000 1.744131 4.682713 4.129721 1.297796 5.713198 5.467807 3.564752 2.210045 7.085688 6.654823 8.019296 7.835749 2.433654 0.000000 7.431668 2.848759 4.376563 6.506914 2.163783 3.425016 4.065133 5.321952 1.084223 3.947896 2.164006 3.431895 5.708061 7.531472 0.000000 7.839684 4.462362 2.898014 5.513954 3.450344 2.168772 4.165678 5.360239 3.947502 1.083833 3.433881 2.166864 6.631180 6.803031 5.031724 0.000000 9.340333 4.646969 5.184662 7.867094 3.377784 3.839201 5.512308 6.949013 2.142683 3.413249 1.084416 2.156133 7.672960 9.064170 2.490112 4.314427 0.000000 9.502639 5.232248 4.648727 7.486325 3.866361 3.360878 5.549105 6.963615 3.413219 2.141668 2.158060 1.084320 8.028681 8.777614 4.313535 2.491132 2.465802 0.000000 2.471877 2.931126 4.256826 3.363513 4.316121 4.993103 2.902385 2.206501 5.319243 6.385683 6.618013 7.067450 1.079272 3.495578 5.276749 7.053047 7.460176 8.148020 0.000000 2.480481 5.706974 4.902061 2.107403 6.662836 6.273846 4.528819 3.249005 8.052078 7.364187 8.912481 8.614875 3.494095 1.082631 8.551317 7.378906 9.974399 9.504791 4.538717 0.000000 5.038292 3.201793 1.011009 2.598302 3.202858 2.148098 2.122306 2.743404 4.490458 2.945599 4.894424 4.277855 4.109365 3.877576 5.365768 2.930597 5.975992 5.080660 4.813281 4.465729 0.000000 C10H7N3S 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 0 194.19209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;2;3;4;1;15;16;17;18;19;20;21/rA:21nS0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-4.1206,-.5297,-.0005;.5429,-1.1617,.0001;.5819,1.0791,0;-2.2561,1.2443,.0001;1.8588,-.7293,0;1.9031,.6862,0;-.1828,-.0592,.0001;-1.637,.0069,.0002;3.0512,-1.4634,0;3.1012,1.3998,-.0001;4.2491,-.7582,-.0001;4.2742,.6517,-.0001;-2.4817,-1.0702,.0005;-3.5477,1.1176,.0005;3.0319,-2.5474,.0001;3.1168,2.4836,-.0002;5.1878,-1.3013,-.0001;5.2298,1.1641,-.0002;-2.2275,-2.1191,.0007;-4.2426,1.9477,.0004;.2225,2.0241,-.0002; 2.5764027 0.2929933 0.2630759 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= 358 RedAO= T EigKep= 1.43D-06 NBF= 358 NBsUse= 356 1.00D-06 EigRej= 7.29D-07 NBFU= 356 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= 367 367 367 367 367 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -947.933733893445 -947.933733893 1 9.450350838165e+02 -3.978716619291e+03 1.209117500201e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324337089 LenY= 11324198264 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6469 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2090729451. 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= 64261 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.40D-14 1.52D-09 XBig12= 3.84D+02 1.29D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.40D-14 1.52D-09 XBig12= 5.40D+01 1.84D+00. 63 vectors produced by pass 2 Test12= 2.40D-14 1.52D-09 XBig12= 7.96D-01 1.17D-01. 63 vectors produced by pass 3 Test12= 2.40D-14 1.52D-09 XBig12= 4.75D-03 7.97D-03. 63 vectors produced by pass 4 Test12= 2.40D-14 1.52D-09 XBig12= 2.97D-05 5.35D-04. 63 vectors produced by pass 5 Test12= 2.40D-14 1.52D-09 XBig12= 6.06D-08 2.57D-05. 31 vectors produced by pass 6 Test12= 2.40D-14 1.52D-09 XBig12= 6.41D-11 7.48D-07. 3 vectors produced by pass 7 Test12= 2.40D-14 1.52D-09 XBig12= 7.05D-14 3.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 412 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.050 6.827 216.821 -0.005 -0.001 109.496 384.793 14.044 278.403 -0.001 0.002 129.258 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4970.900S 2022-03-15T09:59:38.000 -88.90021 -14.36911 -14.33633 -14.30732 -10.25522 -10.24849 -10.23032 -10.21759 -10.21572 -10.20211 -10.18100 -10.17606 -10.17577 -10.17307 -7.98646 -5.94902 -5.94537 -5.94297 -1.03026 -0.98506 -0.88862 -0.85356 -0.81787 -0.78838 -0.74978 -0.73005 -0.64774 -0.62767 -0.62167 -0.59617 -0.57105 -0.54560 -0.51554 -0.50609 -0.46721 -0.46323 -0.44874 -0.44003 -0.42865 -0.42614 -0.42564 -0.38767 -0.37088 -0.36231 -0.35496 -0.32068 -0.30472 -0.30245 -0.29339 -0.28135 -0.23900 -0.22514 -0.05919 -0.03317 -0.00286 -0.00135 0.00330 0.00977 0.01506 0.02457 0.03074 0.03889 0.04298 0.04524 0.05078 0.05787 0.05978 0.06475 0.07649 0.07692 0.08282 0.08579 0.08962 0.09886 0.10181 0.10182 0.11598 0.11647 0.12212 0.12819 0.13186 0.14309 0.14313 0.14587 0.14853 0.15778 0.16222 0.16607 0.16855 0.17695 0.17765 0.18197 0.18742 0.18866 0.19908 0.19950 0.20117 0.20556 0.21153 0.21317 0.21833 0.22136 0.22663 0.22863 0.23461 0.23756 0.24936 0.24972 0.25480 0.25589 0.26510 0.26753 0.27347 0.27930 0.28211 0.29435 0.29901 0.30593 0.30931 0.31441 0.31904 0.32141 0.33522 0.34913 0.35302 0.35729 0.36379 0.37958 0.39084 0.40055 0.40853 0.42696 0.43458 0.44061 0.45987 0.48779 0.51709 0.52231 0.53114 0.53694 0.54021 0.54362 0.54490 0.54500 0.57233 0.58164 0.58381 0.60360 0.60964 0.61349 0.61930 0.62653 0.63669 0.66002 0.67150 0.68054 0.69039 0.69464 0.70034 0.70456 0.71436 0.71982 0.72086 0.74104 0.74436 0.75928 0.76926 0.78730 0.79018 0.81068 0.81718 0.82787 0.83901 0.84794 0.85287 0.85454 0.85816 0.88816 0.89090 0.90389 0.90705 0.91652 0.92355 0.92937 0.94492 0.94738 0.95445 0.97933 0.97948 0.98910 0.99964 1.00892 1.01315 1.02539 1.03751 1.05590 1.06297 1.08031 1.10045 1.12774 1.13653 1.13898 1.14875 1.16483 1.17713 1.19833 1.20020 1.25273 1.28730 1.28983 1.32404 1.33014 1.41252 1.41951 1.44824 1.48691 1.49666 1.53533 1.54070 1.55312 1.56554 1.57918 1.59116 1.59717 1.61681 1.63529 1.64653 1.65001 1.66411 1.67205 1.67497 1.69297 1.72181 1.73863 1.75077 1.77549 1.78228 1.79623 1.81358 1.81933 1.83613 1.86668 1.86875 1.89360 1.90216 1.90230 1.90847 1.93922 1.95237 1.96393 1.98152 1.98944 2.01533 2.02009 2.04923 2.05651 2.08527 2.12701 2.14954 2.17686 2.18475 2.19190 2.22825 2.24866 2.27711 2.31976 2.35132 2.38075 2.40736 2.41850 2.42439 2.44535 2.49022 2.49710 2.54849 2.55140 2.59983 2.60289 2.61552 2.67999 2.68064 2.69636 2.71903 2.73013 2.74423 2.74962 2.76124 2.77533 2.78209 2.78705 2.80961 2.81294 2.81617 2.81992 2.82029 2.83673 2.86884 2.87146 2.89470 2.92536 2.95595 2.96539 3.00476 3.02959 3.07577 3.08613 3.12032 3.15494 3.24162 3.27527 3.30051 3.32360 3.35275 3.43754 3.46223 3.48248 3.52974 3.54396 3.62089 3.67350 3.68787 3.83389 3.86454 3.86783 3.92291 3.95141 3.95765 4.03683 4.09348 4.19357 4.22675 4.45244 4.56193 4.81588 4.83776 4.98388 5.10370 5.32506 7.93284 17.25689 17.39453 17.47643 23.62901 23.71320 23.86725 23.92177 23.92852 23.99460 24.04617 24.08949 24.10409 24.18530 35.58721 35.62391 35.77953 189.08259 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 S N N N C C C C C C C C C C H H H H H H H 0.044990 -0.195206 -0.251988 -0.055033 0.710442 0.580648 0.144258 -0.410019 -0.705771 -0.799383 -0.233782 -0.240755 -0.025563 0.004886 0.150811 0.150926 0.158614 0.160484 0.218757 0.216658 0.376025 -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 S N N N C C C C C C C C C C 0.044990 -0.195206 0.124037 -0.055033 0.710442 0.580648 0.144258 -0.410019 -0.554960 -0.648458 -0.075167 -0.080271 0.193194 0.221544 -0.00000 -9.96361755e-01 1.12094215e+00 -3.32036360e-04 3.57049654e+02 6.82687510e+00 2.16820513e+02 -4.63219526e-03 -1.20626580e-03 1.09496394e+02 -10.0083 -8.0183 -0.0023 -0.0023 -0.0020 5.5683 47.6793 65.0999 99.0036 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.5443 65.0573 99.0033 191.6780 256.6544 290.8720 335.8160 341.2838 441.2207 486.1807 539.4330 540.9381 578.1197 588.9636 631.1010 638.8143 664.4549 729.9400 751.1545 764.8039 776.4572 776.6132 826.3915 833.4303 858.9566 873.3593 907.8682 912.4037 949.5849 986.2914 992.3426 1023.6141 1108.3680 1131.4763 1167.6206 1202.9431 1244.8468 1252.9650 1291.8501 1323.5461 1337.8782 1379.4678 1421.4361 1457.8138 1471.1838 1513.9187 1527.9258 1598.6142 1619.9993 1657.2068 3166.1702 3176.9098 3186.7493 3192.8163 3222.5186 3256.5637 3615.7611 5.7208 6.1856 6.6484 6.8592 5.0393 9.7618 5.7897 6.6239 3.0351 4.5085 1.2279 5.6317 8.5791 3.3592 6.9752 9.0784 6.1690 1.8413 1.4255 3.3602 2.5295 6.8223 4.8232 1.2686 1.4449 4.4703 5.4428 6.4611 1.3726 1.2736 4.9362 2.1547 1.8086 1.4613 1.1478 1.5131 2.0830 2.0719 3.2847 2.4865 2.5323 5.5121 2.8432 5.3985 3.0310 3.2996 7.5283 7.0568 6.9507 6.8465 1.0868 1.0897 1.0947 1.0974 1.0960 1.0968 1.0821 0.0076 0.0154 0.0384 0.1485 0.1956 0.4866 0.3847 0.4546 0.3481 0.6279 0.2105 0.9709 1.6894 0.6865 1.6368 2.1828 1.6047 0.5780 0.4739 1.1580 0.8985 2.4243 1.9407 0.5192 0.6281 2.0090 2.6431 3.1690 0.7292 0.7300 2.8640 1.3302 1.3091 1.1022 0.9220 1.2901 1.9018 1.9165 3.2298 2.5664 2.6706 6.1801 3.3847 6.7597 3.8652 4.4558 10.3550 10.6253 10.7474 11.0782 6.4188 6.4797 6.5503 6.5914 6.7057 6.8535 8.3351 8.5203 0.6850 4.1425 0.2651 7.6080 1.2533 2.4260 0.2585 8.9534 3.1948 156.8471 20.5234 1.7217 6.3191 1.8962 3.7942 1.6522 1.4797 139.5316 29.6803 4.2518 2.3011 7.2974 64.5931 0.2235 68.3002 0.1007 39.8426 3.7115 0.0012 7.1003 22.3393 4.5549 5.3636 2.1909 10.3755 2.8778 9.3934 92.5753 17.4737 81.1853 98.4820 97.0171 91.5850 29.0731 2.9003 59.0615 40.2008 2.6317 16.1928 1.4430 7.8807 20.8896 17.2394 4.3426 17.7222 211.9587 0.00 0.00 -0.16 0.00 0.00 0.18 -0.00 0.00 -0.07 -0.00 -0.00 0.30 0.00 0.00 0.10 -0.00 -0.00 -0.07 0.00 0.00 0.07 0.00 -0.00 0.05 0.00 0.00 0.16 -0.00 -0.00 -0.20 -0.00 -0.00 0.03 -0.00 -0.00 -0.15 0.00 -0.00 -0.22 -0.00 -0.00 0.22 0.00 0.00 0.29 -0.00 -0.00 -0.34 -0.00 -0.00 0.07 -0.00 -0.00 -0.25 0.00 -0.00 -0.45 -0.00 -0.00 0.38 -0.00 -0.00 -0.16 0.00 -0.00 -0.15 0.00 -0.00 0.18 -0.00 -0.00 0.25 0.00 0.00 -0.03 -0.00 -0.00 0.09 -0.00 -0.00 0.13 -0.00 -0.00 0.24 -0.00 0.00 0.17 -0.00 -0.00 -0.10 -0.00 0.00 -0.01 -0.00 -0.00 -0.25 -0.00 -0.00 -0.20 -0.00 0.00 0.15 -0.00 0.00 -0.22 -0.00 -0.00 -0.14 -0.00 0.00 0.02 -0.00 -0.00 -0.41 -0.00 -0.00 -0.33 -0.00 0.00 0.27 -0.00 0.00 -0.39 -0.00 -0.00 0.24 -0.08 0.19 0.00 0.08 -0.18 0.00 -0.08 -0.17 -0.00 0.17 -0.09 -0.00 0.06 -0.07 0.00 -0.06 -0.06 -0.00 0.00 -0.23 0.00 0.00 -0.18 -0.00 0.14 0.05 0.00 -0.13 0.06 -0.00 0.07 0.17 0.00 -0.06 0.18 -0.00 -0.15 -0.06 0.00 0.15 0.10 -0.00 0.25 0.05 0.00 -0.25 0.06 -0.00 0.12 0.26 0.00 -0.11 0.27 -0.00 -0.31 -0.10 0.00 0.27 0.20 -0.00 -0.16 -0.20 0.00 0.00 -0.00 -0.13 -0.00 -0.00 -0.07 -0.00 -0.00 -0.12 0.00 0.00 0.20 -0.00 -0.00 -0.25 -0.00 -0.00 -0.26 -0.00 -0.00 0.07 0.00 0.00 0.32 -0.00 -0.00 -0.12 -0.00 -0.00 -0.08 -0.00 0.00 0.16 -0.00 0.00 0.19 -0.00 0.00 0.31 -0.00 0.00 -0.07 -0.00 -0.00 -0.10 -0.00 -0.00 -0.03 -0.00 0.00 0.37 -0.00 0.00 0.43 -0.00 0.00 0.35 -0.00 0.00 -0.23 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.31 -0.00 -0.00 -0.31 -0.00 -0.00 -0.00 0.00 0.00 0.10 0.00 -0.00 -0.07 0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.16 0.00 0.00 0.19 0.00 -0.00 -0.20 0.00 0.00 0.16 -0.00 -0.00 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 -0.30 0.00 0.00 0.34 -0.00 -0.00 -0.41 0.00 0.00 0.34 -0.00 -0.00 -0.05 -0.00 -0.00 0.02 -0.00 -0.00 -0.41 0.32 -0.00 0.00 -0.13 -0.06 -0.00 -0.12 -0.03 -0.00 0.20 0.07 -0.00 -0.16 -0.06 0.00 -0.17 -0.04 0.00 -0.04 -0.02 -0.00 0.12 0.06 -0.00 -0.19 -0.04 0.00 -0.26 0.02 0.00 -0.24 0.03 -0.00 -0.26 0.03 -0.00 0.24 0.01 0.00 0.21 0.03 0.00 -0.16 -0.04 0.00 -0.32 0.02 0.00 -0.21 0.08 -0.00 -0.26 0.03 -0.00 0.33 0.03 -0.00 0.16 -0.01 0.00 -0.14 -0.04 -0.00 0.02 -0.05 -0.00 -0.07 -0.12 -0.00 0.09 -0.13 -0.00 -0.16 0.20 0.00 0.02 -0.21 0.00 0.03 -0.22 0.00 -0.00 -0.02 -0.00 -0.03 0.23 0.00 0.17 -0.05 0.00 -0.09 -0.05 0.00 0.09 0.13 -0.00 -0.00 0.13 -0.00 0.06 0.18 0.00 -0.16 0.04 0.00 0.39 -0.05 0.00 -0.31 -0.05 0.00 0.14 0.22 -0.00 -0.05 0.23 -0.00 0.21 0.21 0.00 -0.27 -0.05 0.00 0.21 -0.09 -0.00 0.00 -0.00 0.09 -0.00 -0.00 0.22 0.00 -0.00 0.22 -0.00 0.00 -0.13 -0.00 -0.00 -0.16 -0.00 -0.00 -0.19 0.00 -0.00 0.28 0.00 0.00 -0.08 0.00 -0.00 -0.22 -0.00 -0.00 -0.21 0.00 0.00 0.13 -0.00 0.00 0.15 0.00 0.00 -0.27 -0.00 0.00 -0.03 0.00 -0.00 -0.29 -0.00 -0.00 -0.25 0.00 0.00 0.34 -0.00 0.00 0.39 0.00 0.00 -0.31 -0.00 -0.00 -0.02 0.00 -0.00 0.12 0.00 0.00 -0.03 0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.00 -0.00 -0.01 0.00 0.00 0.19 0.00 0.00 0.20 -0.00 -0.00 -0.09 -0.00 -0.00 -0.04 -0.00 -0.00 -0.18 0.00 -0.00 -0.19 0.00 0.00 0.09 0.00 0.00 0.09 -0.00 0.00 0.09 -0.00 -0.00 0.06 -0.00 -0.00 -0.62 -0.00 -0.00 -0.63 0.00 -0.00 0.03 0.00 0.00 0.05 -0.00 0.00 0.13 -0.00 -0.00 0.12 0.00 0.00 -0.02 0.00 0.00 -0.11 -0.00 0.00 0.07 0.00 0.00 0.10 -0.00 -0.00 -0.21 -0.00 -0.00 -0.07 -0.00 -0.00 -0.11 -0.00 0.00 0.02 -0.00 -0.00 -0.18 0.00 -0.00 0.03 0.00 -0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 0.22 0.00 -0.00 0.33 0.00 0.00 0.17 -0.00 -0.00 0.19 0.00 0.00 0.01 0.00 0.00 0.09 -0.00 0.00 0.48 0.00 -0.00 0.62 0.00 -0.00 -0.19 0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.00 -0.00 -0.10 -0.00 0.00 -0.04 0.00 0.00 -0.01 -0.00 0.00 0.02 -0.00 -0.00 0.05 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.03 0.00 -0.00 -0.06 0.00 0.00 0.02 -0.00 -0.00 0.06 -0.00 -0.00 0.99 -0.08 0.02 -0.00 -0.15 0.14 0.00 0.25 0.12 -0.00 0.08 -0.14 -0.00 -0.07 -0.17 -0.00 0.13 -0.17 0.00 0.04 0.24 0.00 0.04 -0.09 -0.00 -0.03 -0.11 -0.00 -0.05 0.03 0.00 -0.13 0.11 0.00 -0.04 0.12 -0.00 -0.02 -0.10 -0.00 0.09 -0.05 0.00 0.20 -0.11 0.00 -0.29 0.03 -0.00 -0.09 0.17 0.00 -0.02 0.07 -0.00 -0.13 -0.13 0.00 0.17 0.02 0.00 0.56 0.23 0.02 -0.15 -0.08 -0.00 0.31 -0.03 -0.00 0.13 -0.08 0.00 0.01 0.09 0.00 0.19 0.04 -0.00 0.10 0.09 -0.00 0.18 -0.10 -0.00 0.11 0.08 -0.00 -0.08 -0.26 0.00 -0.08 0.29 -0.00 -0.25 -0.07 -0.00 -0.31 -0.03 0.00 0.03 0.15 0.00 0.01 0.01 0.00 -0.22 -0.25 0.00 -0.01 0.29 0.00 -0.13 0.15 -0.00 -0.20 -0.24 0.00 0.11 0.17 0.00 0.01 0.01 0.00 0.08 -0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 0.09 -0.00 -0.00 -0.08 -0.00 0.00 -0.02 0.00 0.00 -0.12 -0.00 0.00 0.12 0.00 -0.00 0.03 -0.00 0.00 0.01 -0.00 -0.00 -0.17 -0.00 0.00 0.17 0.00 -0.00 0.24 -0.00 -0.00 -0.23 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.17 0.00 0.00 0.16 0.00 0.00 0.54 -0.00 -0.00 -0.54 0.00 0.00 -0.01 -0.00 -0.00 0.03 0.00 -0.00 -0.38 -0.07 -0.09 -0.00 -0.12 -0.19 0.00 0.07 -0.16 0.00 0.09 0.07 0.00 -0.18 0.00 -0.00 0.14 0.01 -0.00 -0.01 -0.13 -0.00 0.02 0.04 -0.00 -0.24 0.17 -0.00 0.24 0.10 0.00 -0.22 0.14 0.00 0.27 0.12 -0.00 -0.00 0.07 0.00 0.10 0.04 -0.00 -0.15 0.17 0.00 0.16 0.10 0.00 -0.38 -0.14 0.00 0.39 -0.11 -0.00 0.10 0.10 0.00 0.11 0.05 0.00 -0.03 -0.20 -0.00 0.22 0.22 0.00 0.05 -0.06 -0.00 0.10 -0.11 -0.00 -0.28 -0.16 -0.00 0.02 -0.01 0.00 0.15 0.02 0.00 0.01 -0.07 0.00 -0.09 -0.08 0.00 -0.10 -0.08 0.00 0.12 0.20 -0.00 -0.19 0.04 -0.00 0.02 0.06 0.00 -0.02 -0.15 -0.00 -0.32 -0.10 0.00 -0.06 -0.08 -0.00 0.10 0.21 -0.00 -0.19 0.04 -0.00 0.14 -0.16 0.00 -0.28 -0.22 -0.00 -0.39 -0.15 -0.00 0.08 -0.12 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.20 -0.00 0.00 -0.12 0.00 0.00 -0.32 -0.00 0.00 0.04 -0.00 0.00 0.08 0.00 0.00 0.23 0.00 0.00 0.41 -0.00 0.00 0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.00 0.04 0.00 0.00 -0.13 0.00 0.00 0.18 -0.00 0.00 -0.09 -0.00 -0.00 -0.19 0.00 -0.00 -0.19 -0.00 0.00 -0.06 0.00 0.00 -0.44 0.00 0.00 0.15 -0.00 -0.00 -0.50 0.00 -0.00 0.00 -0.00 -0.00 -0.09 -0.00 0.00 -0.06 -0.00 -0.00 0.06 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.19 -0.00 -0.00 -0.11 0.00 -0.00 0.03 0.00 0.00 0.02 -0.00 0.00 0.01 0.00 0.00 0.02 -0.00 0.00 -0.08 -0.00 0.00 0.01 -0.00 -0.00 -0.12 -0.00 -0.00 -0.14 -0.00 -0.00 -0.17 -0.00 -0.00 -0.17 -0.00 0.00 0.87 0.00 0.00 -0.20 -0.00 -0.00 -0.17 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 0.13 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.04 -0.00 0.00 -0.08 -0.00 -0.00 -0.09 -0.00 -0.00 -0.03 -0.00 0.00 -0.04 -0.00 0.00 0.02 0.00 0.00 0.45 0.00 0.00 0.26 0.00 0.00 0.55 0.00 0.00 0.57 -0.00 0.00 0.24 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.00 0.00 0.05 -0.00 -0.00 -0.02 0.00 0.00 0.31 0.00 -0.00 -0.23 -0.00 0.00 -0.05 -0.00 -0.00 0.08 0.00 -0.00 -0.09 0.00 0.00 0.03 0.00 -0.00 0.08 -0.00 -0.00 -0.15 -0.00 -0.00 -0.07 0.00 0.00 0.05 0.00 -0.00 -0.26 0.00 0.00 0.61 0.00 0.00 0.26 0.00 -0.00 0.32 -0.00 0.00 0.34 0.00 0.00 -0.21 -0.00 0.00 0.14 -0.01 0.01 0.00 0.01 -0.01 -0.11 0.00 0.00 -0.06 -0.00 -0.01 0.04 -0.00 0.00 0.10 -0.00 -0.00 -0.02 0.01 -0.00 0.22 0.01 0.00 -0.15 -0.01 0.02 -0.02 -0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.02 0.01 0.13 -0.00 -0.03 -0.11 -0.02 0.02 -0.01 -0.01 -0.02 0.19 -0.01 -0.01 0.18 -0.01 0.01 0.21 0.02 0.01 -0.66 -0.01 -0.03 0.55 0.00 0.00 -0.12 0.11 -0.15 0.00 -0.08 0.08 -0.02 -0.06 -0.01 -0.01 0.05 0.08 0.01 0.05 -0.07 0.02 0.06 0.05 -0.00 -0.16 0.02 0.04 -0.20 -0.07 -0.03 0.10 -0.23 -0.00 0.09 0.21 -0.00 0.02 -0.03 0.00 0.02 0.03 -0.01 -0.25 -0.08 0.03 0.05 0.35 -0.02 0.22 -0.24 -0.00 0.19 0.22 0.04 0.12 0.13 0.04 0.10 -0.12 0.04 -0.30 -0.09 -0.13 0.08 0.39 0.11 -0.03 -0.00 -0.02 0.06 -0.08 -0.00 0.17 0.03 -0.00 0.16 -0.02 -0.00 -0.06 -0.03 0.00 0.02 0.10 0.00 0.01 -0.10 0.00 0.08 -0.02 0.00 -0.01 -0.06 -0.00 -0.10 0.22 -0.00 -0.10 -0.21 0.00 -0.06 0.03 -0.00 -0.05 -0.03 -0.00 -0.13 -0.00 0.00 -0.07 0.27 0.00 -0.28 0.23 -0.00 -0.27 -0.22 0.00 -0.15 -0.11 0.00 -0.13 0.11 0.00 -0.33 -0.05 -0.00 0.01 0.35 -0.01 0.35 0.05 -0.00 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.00 -0.00 0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.00 0.00 -0.11 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.40 -0.00 0.00 0.90 0.00 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.08 0.00 0.00 0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.10 -0.00 -0.00 -0.11 0.00 0.00 0.06 0.00 -0.00 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.59 0.00 0.00 0.63 -0.00 -0.00 -0.38 0.00 0.00 0.27 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.09 0.02 -0.00 -0.00 -0.02 0.00 -0.03 -0.00 0.00 -0.09 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.05 -0.00 0.00 -0.02 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.02 0.01 0.00 0.35 -0.27 0.00 -0.07 0.28 0.00 0.03 -0.02 -0.00 0.02 0.01 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.00 0.69 -0.21 0.00 0.06 0.41 -0.00 -0.10 -0.03 -0.00 0.01 -0.01 0.00 0.17 0.06 -0.00 -0.21 0.13 -0.00 -0.04 -0.11 -0.00 0.05 -0.08 0.00 -0.08 -0.02 0.00 0.07 0.01 -0.00 0.09 -0.00 0.00 -0.02 -0.23 0.00 0.03 -0.19 0.00 -0.22 0.13 0.00 0.23 0.13 -0.00 -0.00 0.13 -0.00 -0.04 0.05 -0.00 0.28 -0.23 0.00 -0.19 -0.19 0.00 -0.25 0.07 0.00 0.28 0.05 -0.00 -0.08 0.12 -0.00 0.07 0.14 0.00 -0.46 0.05 0.00 -0.01 0.03 0.00 0.19 0.20 -0.00 -0.01 -0.11 0.00 0.09 0.35 -0.00 0.08 0.06 0.00 0.01 -0.10 -0.00 -0.13 -0.02 0.00 -0.20 -0.01 -0.00 -0.03 -0.04 0.00 -0.01 -0.13 0.00 -0.13 0.05 0.00 0.08 0.06 -0.00 -0.01 -0.26 0.00 0.09 -0.16 0.00 -0.04 -0.03 0.00 -0.21 -0.13 -0.00 -0.17 -0.01 0.00 0.09 0.05 -0.00 0.21 -0.22 0.00 -0.28 -0.48 -0.00 0.20 -0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.10 -0.00 -0.00 -0.10 0.00 -0.00 0.06 0.00 0.00 0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.56 0.00 0.00 0.55 -0.00 -0.00 -0.35 -0.00 -0.00 -0.49 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.06 -0.00 0.00 -0.04 -0.00 -0.00 -0.10 0.00 0.00 0.09 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.39 -0.00 0.00 0.30 0.00 0.00 0.64 -0.00 -0.00 -0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.28 0.00 0.03 0.30 -0.00 0.00 0.23 -0.00 -0.03 -0.09 0.00 -0.03 0.10 -0.00 0.15 -0.03 0.00 0.03 -0.06 -0.00 0.02 0.01 0.00 0.02 -0.05 -0.00 -0.05 0.08 -0.00 -0.05 -0.06 0.00 -0.06 -0.16 0.00 -0.02 -0.00 0.00 0.27 0.01 -0.00 0.23 -0.05 0.00 -0.01 0.15 0.00 -0.02 -0.11 -0.00 -0.47 -0.27 -0.00 -0.30 -0.23 -0.00 -0.06 0.29 0.00 0.00 0.00 -0.00 -0.01 0.05 -0.00 -0.01 -0.05 0.00 0.00 -0.04 0.00 0.01 -0.01 0.00 0.02 0.01 -0.00 -0.04 0.01 -0.00 -0.02 0.02 0.00 0.08 0.08 -0.00 0.08 -0.08 -0.00 -0.12 0.13 0.00 -0.13 -0.13 0.00 0.01 0.02 -0.00 0.01 -0.00 -0.00 0.58 0.08 -0.00 0.57 -0.09 0.00 -0.04 0.30 -0.00 -0.05 -0.31 0.00 0.13 0.06 0.00 0.06 0.04 0.00 -0.03 -0.06 -0.00 0.01 0.01 0.00 0.02 -0.09 0.00 0.05 0.11 -0.00 0.01 -0.07 0.00 0.03 0.03 -0.00 -0.02 0.03 -0.00 -0.06 -0.07 0.00 -0.14 0.02 0.00 -0.01 -0.04 0.00 0.00 -0.03 0.00 -0.01 0.02 -0.00 0.00 0.02 -0.00 -0.06 0.03 -0.00 0.03 -0.01 -0.00 -0.15 -0.04 0.00 0.03 -0.04 -0.00 0.04 0.11 -0.00 -0.02 0.07 -0.00 0.80 0.24 0.00 0.07 0.02 0.00 0.37 0.23 0.00 0.00 0.00 0.00 0.05 -0.00 -0.00 -0.03 0.04 -0.00 0.00 -0.01 0.00 -0.00 -0.05 0.00 -0.01 -0.04 0.00 -0.00 0.01 -0.00 -0.03 -0.00 0.00 0.05 0.10 -0.00 -0.05 0.10 -0.00 -0.03 -0.06 0.00 0.03 -0.05 0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.00 0.46 0.10 -0.00 -0.45 0.11 0.00 -0.25 -0.43 0.00 0.23 -0.42 0.00 0.19 0.06 0.00 -0.01 -0.01 0.00 0.04 0.07 0.00 0.00 0.00 0.00 0.03 0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.03 -0.02 0.00 -0.03 0.02 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.06 0.00 -0.01 0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.35 -0.01 -0.00 0.40 -0.00 -0.00 -0.27 -0.50 0.00 -0.27 0.54 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.12 0.03 -0.00 -0.01 -0.00 -0.00 -0.01 -0.03 0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.03 0.06 -0.00 -0.09 0.03 -0.00 -0.10 -0.06 0.00 0.01 0.06 -0.00 0.03 -0.03 0.00 -0.01 -0.00 0.00 -0.03 0.00 0.00 0.04 0.01 -0.00 0.10 0.00 0.00 0.00 -0.03 -0.00 0.08 -0.03 0.00 -0.01 0.00 -0.00 -0.02 0.02 0.00 0.14 -0.18 0.00 -0.54 -0.15 -0.00 0.31 0.22 0.00 0.62 0.22 -0.00 -0.00 0.00 0.00 0.11 0.05 -0.00 -0.07 0.01 0.00 -0.00 0.01 -0.00 -0.09 -0.14 0.00 -0.08 -0.11 0.00 -0.03 -0.00 0.00 0.07 -0.09 0.00 -0.03 0.05 -0.00 0.02 0.08 -0.00 0.05 0.01 -0.00 0.01 0.01 -0.00 0.01 0.05 -0.00 -0.01 0.03 0.00 -0.38 0.05 0.00 0.53 0.08 -0.00 0.13 0.15 -0.00 0.14 -0.22 0.00 0.06 0.06 -0.00 -0.27 -0.18 -0.00 0.46 0.22 -0.00 0.01 -0.00 0.00 0.09 -0.04 -0.00 -0.06 0.06 -0.00 -0.02 -0.00 0.00 -0.01 -0.10 0.00 0.07 -0.10 0.00 0.00 0.06 -0.00 -0.11 0.13 -0.00 -0.01 0.06 -0.00 0.03 0.03 -0.00 0.01 -0.00 0.00 -0.04 0.01 0.00 0.01 -0.05 0.00 0.02 -0.08 -0.00 -0.34 0.07 0.00 0.18 0.03 -0.00 -0.02 -0.05 0.00 -0.08 0.07 -0.00 -0.16 -0.10 0.00 0.65 0.44 0.00 -0.30 -0.02 0.00 -0.01 -0.00 -0.00 -0.13 -0.06 0.00 -0.12 0.06 -0.00 0.02 -0.02 -0.00 0.24 0.10 -0.00 0.08 -0.18 0.00 -0.03 0.01 0.00 0.03 -0.03 -0.00 0.14 0.04 -0.00 0.07 -0.00 -0.00 -0.11 -0.01 0.00 -0.08 0.06 0.00 0.04 0.03 0.00 0.00 0.04 0.00 -0.53 0.07 0.00 0.12 -0.01 -0.00 -0.34 -0.40 0.00 -0.06 0.02 0.00 -0.12 -0.00 -0.00 -0.36 -0.25 -0.00 0.06 0.13 0.00 -0.00 0.00 0.00 0.05 0.01 -0.00 -0.07 0.08 -0.00 -0.03 0.03 0.00 -0.12 0.07 0.00 0.13 -0.09 -0.00 -0.09 -0.08 0.00 0.03 -0.09 0.00 -0.02 0.02 -0.00 0.16 0.00 -0.00 -0.01 -0.10 0.00 -0.08 0.00 0.00 0.06 0.06 -0.00 0.00 -0.01 0.00 0.38 0.01 -0.00 -0.52 0.01 0.00 0.27 0.39 -0.00 -0.26 0.34 -0.00 -0.09 0.03 -0.00 0.03 0.02 -0.00 0.06 0.13 0.00 -0.02 -0.00 -0.00 0.09 -0.05 -0.00 -0.00 0.00 0.00 0.12 -0.15 0.00 -0.05 -0.01 0.00 0.01 0.01 -0.00 -0.03 0.05 0.00 -0.10 0.22 -0.00 -0.02 0.00 -0.00 0.02 0.00 0.00 0.00 -0.02 0.00 -0.00 -0.01 0.00 0.05 -0.05 0.00 0.02 0.09 0.00 0.09 0.00 -0.00 -0.09 0.00 0.00 0.09 0.13 -0.00 -0.04 0.06 -0.00 -0.33 -0.14 -0.00 -0.67 -0.49 0.00 -0.04 -0.01 -0.00 0.01 0.00 0.00 0.04 -0.13 0.00 -0.01 -0.11 0.00 -0.00 0.02 -0.00 -0.15 0.22 -0.00 -0.18 -0.10 0.00 0.13 0.24 -0.00 0.07 0.05 -0.00 0.16 -0.01 -0.00 0.11 -0.03 -0.00 -0.10 -0.22 0.00 -0.05 0.23 -0.00 -0.14 -0.09 -0.00 -0.02 -0.02 -0.00 0.13 -0.02 0.00 0.14 -0.03 -0.00 0.24 0.35 -0.00 0.28 -0.38 0.00 0.32 0.01 0.00 0.16 0.13 0.00 0.09 -0.08 -0.00 -0.00 -0.00 -0.00 0.01 0.08 -0.00 0.18 0.10 -0.00 0.01 -0.01 0.00 -0.10 -0.00 0.00 -0.05 -0.02 0.00 -0.08 -0.18 0.00 -0.05 -0.03 0.00 0.10 -0.01 -0.00 0.02 -0.05 0.00 0.01 -0.04 0.00 -0.08 0.15 -0.00 0.07 0.05 -0.00 -0.00 0.01 0.00 -0.18 -0.01 0.00 0.15 -0.06 -0.00 -0.07 -0.20 0.00 0.25 -0.46 0.00 -0.15 0.00 -0.00 -0.06 -0.04 -0.00 -0.63 -0.20 0.00 0.00 0.00 0.00 0.10 -0.11 0.00 0.05 -0.08 0.00 -0.26 0.00 0.00 -0.07 -0.09 0.00 -0.03 0.17 -0.00 -0.12 0.22 -0.00 -0.06 -0.15 0.00 0.15 -0.00 -0.00 0.07 -0.04 0.00 -0.04 0.05 0.00 -0.03 -0.04 0.00 0.08 0.10 -0.00 0.32 0.03 -0.00 -0.47 0.00 0.00 -0.40 -0.04 0.00 -0.18 -0.17 0.00 -0.10 0.08 0.00 -0.19 0.05 -0.00 -0.07 -0.33 -0.00 -0.02 -0.11 -0.00 -0.00 0.00 -0.00 -0.01 -0.05 0.00 -0.00 0.03 -0.00 -0.14 -0.01 0.00 0.06 0.13 -0.00 0.08 -0.13 0.00 0.02 0.02 -0.00 -0.08 -0.04 0.00 -0.16 -0.02 0.00 -0.17 0.01 0.00 0.06 -0.05 -0.00 0.05 0.05 -0.00 0.05 0.04 0.00 0.18 0.02 -0.00 0.53 -0.03 -0.00 0.57 -0.00 -0.00 0.18 0.13 -0.00 0.20 -0.20 0.00 -0.13 0.01 -0.00 -0.04 -0.19 -0.00 -0.18 -0.03 0.00 -0.00 -0.00 0.00 0.06 -0.07 0.00 -0.09 -0.03 0.00 0.06 0.01 -0.00 -0.12 0.10 0.00 0.18 0.04 -0.00 -0.05 0.08 -0.00 0.03 -0.02 0.00 -0.06 -0.13 0.00 0.01 -0.09 0.00 0.18 0.17 -0.00 -0.14 0.07 0.00 -0.01 0.00 -0.00 -0.07 -0.01 0.00 0.04 -0.15 0.00 -0.01 -0.11 0.00 -0.25 -0.61 0.00 0.14 -0.49 0.00 0.04 0.01 0.00 0.01 0.07 0.00 0.21 0.08 -0.00 -0.00 -0.01 0.00 0.08 -0.17 0.00 0.09 -0.02 0.00 0.28 0.05 -0.00 0.06 0.01 -0.00 0.01 0.02 -0.00 -0.18 0.28 -0.00 -0.19 -0.30 0.00 0.01 0.04 -0.00 -0.14 0.02 0.00 -0.08 -0.07 0.00 0.11 -0.03 -0.00 0.19 0.21 -0.00 -0.29 -0.05 0.00 0.06 0.05 -0.00 0.23 0.01 -0.00 0.12 0.28 -0.00 0.03 0.15 -0.00 -0.20 0.16 -0.00 0.02 0.26 0.00 -0.31 -0.17 -0.00 0.00 -0.00 -0.00 -0.09 0.09 -0.00 -0.11 -0.07 0.00 0.04 0.00 -0.00 0.05 -0.11 0.00 -0.08 0.09 -0.00 0.43 -0.04 -0.00 -0.40 -0.12 0.00 -0.09 0.03 0.00 0.16 -0.07 -0.00 0.05 -0.05 -0.00 -0.12 0.14 -0.00 0.15 0.13 -0.00 0.01 -0.01 0.00 0.10 0.03 -0.00 -0.23 -0.06 0.00 0.05 -0.06 -0.00 0.06 -0.22 0.00 -0.27 0.07 -0.00 0.00 -0.02 -0.00 0.48 0.14 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.06 0.02 -0.00 0.01 -0.00 -0.00 -0.22 0.29 -0.00 -0.18 -0.27 0.00 0.18 -0.03 -0.00 -0.16 -0.04 0.00 0.13 -0.16 0.00 0.03 0.18 -0.00 0.03 0.25 -0.00 0.10 -0.29 0.00 0.05 0.05 -0.00 0.01 -0.00 0.00 -0.18 -0.18 0.00 -0.03 0.21 -0.00 -0.26 -0.24 0.00 -0.25 0.36 -0.00 -0.10 0.02 -0.00 0.00 -0.01 -0.00 -0.13 -0.05 0.00 0.00 -0.00 -0.00 -0.02 0.06 -0.00 -0.12 -0.01 0.00 -0.00 -0.01 0.00 -0.27 0.03 0.00 0.35 0.14 -0.00 0.14 -0.12 0.00 -0.07 0.01 0.00 0.31 0.02 -0.00 -0.31 -0.05 0.00 -0.17 -0.11 0.00 0.12 -0.01 -0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.36 0.02 0.00 0.34 -0.07 -0.00 0.00 0.20 -0.00 0.08 0.10 -0.00 -0.04 -0.00 -0.00 -0.00 -0.01 -0.00 0.37 0.17 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.00 -0.00 -0.02 0.00 -0.05 0.03 0.00 0.05 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.31 -0.00 0.01 0.23 -0.00 0.60 -0.34 -0.00 -0.53 -0.28 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 -0.00 -0.03 0.02 0.00 -0.04 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.52 -0.00 -0.01 -0.47 0.00 0.36 -0.21 -0.00 0.50 0.27 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.00 -0.00 -0.05 0.00 0.03 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.69 -0.00 0.01 0.59 -0.00 -0.34 0.19 0.00 0.12 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.00 0.00 -0.06 0.00 -0.03 0.02 0.00 -0.04 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.38 0.00 0.01 0.61 -0.00 0.37 -0.22 -0.00 0.47 0.25 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.04 -0.00 -0.64 0.76 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.23 0.97 -0.00 0.03 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.07 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.35 0.93 -0.00 16 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 31.97207 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 201.03607 700.48880 6159.66661 6860.15529 1.0 -0.00233 -0.0 0.00233 1.0 -1.0E-5 0.0 1.0E-5 1.0 asymmetric 1 0.12365 0.01406 0.01263 2.57640 0.29299 0.26308 402106.1 68.41 93.60 142.44 275.78 369.27 418.50 483.16 491.03 634.82 699.51 776.12 778.29 831.79 847.39 908.01 919.11 956.00 1050.22 1080.74 1100.38 1117.15 1117.37 1188.99 1199.12 1235.85 1256.57 1306.22 1312.75 1366.24 1419.05 1427.76 1472.75 1594.69 1627.94 1679.95 1730.77 1791.06 1802.74 1858.68 1904.29 1924.91 1984.75 2045.13 2097.47 2116.71 2178.19 2198.34 2300.05 2330.82 2384.35 4555.41 4570.86 4585.02 4593.75 4636.49 4685.47 5202.27 0.153154 0.163408 0.164352 0.115977 -947.780580 -947.770326 -947.769382 -947.817756 102.540 41.116 101.812 0.000 0.000 0.000 0.889 2.981 41.800 0.889 2.981 31.760 100.762 35.154 28.253 1 0.595 1.979 4.917 2 0.597 1.971 4.298 3 0.604 1.950 3.474 4 0.634 1.851 2.212 5 0.666 1.752 1.684 6 0.687 1.691 1.469 7 0.717 1.604 1.232 8 0.721 1.593 1.206 9 0.801 1.380 0.823 10 0.842 1.281 0.694 11 0.894 1.163 0.567 12 0.896 1.160 0.563 13 0.935 1.079 0.489 14 0.946 1.055 0.469 0.450939e-53 -53.345882 -122.833433 0.125912e+18 17.100068 39.374362 0.206662e-67 -67.684739 -155.849870 1 0.434901e+01 0.638391 1.469949 2 0.317222e+01 0.501363 1.154432 3 0.207333e+01 0.316669 0.729158 4 0.104351e+01 0.018496 0.042588 5 0.758021e+00 -0.120319 -0.277044 6 0.657135e+00 -0.182346 -0.419866 7 0.554392e+00 -0.256183 -0.589884 8 0.543635e+00 -0.264692 -0.609476 9 0.391420e+00 -0.407357 -0.937973 10 0.342172e+00 -0.465756 -1.072442 11 0.293863e+00 -0.531855 -1.224640 12 0.292629e+00 -0.533683 -1.228850 13 0.264078e+00 -0.578268 -1.331511 14 0.256403e+00 -0.591078 -1.361007 0.577048e+03 2.761212 6.357925 1 0.487766e+01 0.688212 1.584666 2 0.371138e+01 0.569536 1.311405 3 0.263277e+01 0.420413 0.968037 4 0.165711e+01 0.219352 0.505076 5 0.140807e+01 0.148625 0.342222 6 0.132573e+01 0.122454 0.281961 7 0.124656e+01 0.095713 0.220387 8 0.123861e+01 0.092933 0.213987 9 0.113499e+01 0.054991 0.126622 10 0.110587e+01 0.043705 0.100635 11 0.107996e+01 0.033408 0.076926 12 0.107934e+01 0.033157 0.076347 13 0.106545e+01 0.027534 0.063400 14 0.106191e+01 0.026087 0.060069 0.100000e+01 0.000000 0.000000 0.112038e+09 8.049365 18.534348 0.194756e+07 6.289492 14.482090 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5325 2.8492 -0.0008 3.8120 -68.8554 -79.9788 -93.1511 1.5472 0.0013 -0.0006 11.8063 0.6830 -12.4893 1.5472 0.0013 -0.0006 -41.7194 13.8839 -0.0032 -2.2260 17.5445 -0.0159 -13.1399 1.7492 -0.0012 -0.0066 -4086.2910 -570.9596 -110.1646 -103.5305 0.0660 19.4426 -0.0074 0.0154 0.0019 -756.6818 -863.8632 -136.4319 0.0214 -0.0055 0.8963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -947.9337339 2.77E-9 4.825E-5 0.1531541 0.1634077 -947.7703262 -947.7693821 -947.8177564 8.7879877,0.4975145,-9.2855021,1.1127691,-0.0032334,-0.0014088 C01 [X(C10H7N3S1)] 0.9912673 -1.1254498 -0.0002464 -0.4314509 -0.2637115 0.0002138 0.0582141 -0.2001504 0.0001817 0.0009838 0.0004902 0.1832741 -0.9575907 0.2340771 -0.0000126 0.1556113 -0.7812513 0.0000457 0.0001131 0.0000104 -0.3918618 -0.7038252 -0.0607896 0.0000206 0.1752458 -0.9291791 0.0001007 -0.0002211 0.0002389 -0.285376 -0.9171542 -0.4563415 0.000457 -0.1802368 -0.5831844 0.0001169 0.0001296 -0.0000133 -0.28406 0.4100877 -0.0221058 -0.0000012 0.3843036 -0.0177217 -0.0000133 -0.0000676 0.0000126 0.0386012 0.2552457 -0.1920486 0.0000233 -0.5422468 -0.0118965 0.0000352 -0.0000417 -0.0000234 0.0908938 0.7831887 0.0734241 -0.0000192 0.0322554 1.1989982 -0.0001532 0.0002537 -0.000137 0.2123196 0.3868437 -0.0615791 0.0000731 -0.2696469 0.1106877 0.0001662 0.0004154 -0.0000316 0.0426799 0.403182 -0.0180334 -0.0000442 -0.0403487 0.0810125 -0.0000289 -0.0000253 -0.0000258 -0.2029194 0.4012243 0.1683884 -0.0000676 0.0419048 0.0248731 -0.0000337 -0.0000378 -0.0000247 -0.2074152 -0.3284125 -0.0443975 0.000014 -0.4485531 -0.0323132 0.0000069 0.0000666 -0.0000278 -0.2255968 -0.386511 -0.0571449 0.0000221 0.381758 0.1217826 -0.0000719 -0.0000136 -0.0000451 -0.2160505 0.3603762 0.1291245 -0.0004563 -0.1222373 -0.1762719 0.0001307 -0.0012077 -0.0002492 -0.2596806 0.1967988 0.6174915 -0.0003908 0.3395554 0.6800063 -0.0006609 -0.000825 -0.0001055 -0.103982 0.1096882 -0.0224589 0.0000084 0.019709 -0.0860116 0.0000315 -0.0000015 0.000032 0.1917084 0.0992465 0.0046738 0.0000064 -0.0252084 -0.0816181 0.0000366 0.0000117 0.0000275 0.2019145 -0.0931582 0.1008069 0.0000067 0.1032284 0.0433104 0.0000121 0.000009 0.0000135 0.1935359 -0.0905429 -0.0979514 0.0000317 -0.0934413 0.0526946 0.0000239 0.000023 0.0000243 0.1925181 0.1016157 0.0389613 0.0000585 0.0409719 0.1337017 0.0000132 0.0001114 0.0000889 0.2341949 0.0869237 -0.0308797 0.0000361 0.0371608 0.055522 0.0000616 0.0002796 -0.0001779 0.1972684 0.3142245 -0.0395057 0.0000201 -0.0479994 0.3970092 -0.0000012 0.0000445 -0.0000771 0.3980334 357.1086953|6.1905662|216.7614662|-0.0250731|-0.0186033|109.4963999 -0.000042019 0.000045908 0.000106181 0.000025906 -0.000042913 -0.000003709 0.000012850 0.000029348 -0.000003427 0.000134465 -0.000037966 0.000074708 0.000079391 0.000068821 0.000005030 0.000040221 -0.000066754 -0.000001579 -0.000103763 0.000002842 0.000008564 -0.000009170 0.000062644 0.000017308 -0.000029024 0.000015871 0.000000459 -0.000053663 -0.000012044 -0.000002829 0.000000227 0.000043751 0.000000265 0.000015383 -0.000040885 -0.000000079 0.000082654 -0.000002838 -0.000075228 -0.000164886 -0.000078182 -0.000123452 -0.000000585 0.000004566 -0.000000006 -0.000015985 -0.000002184 0.000000406 -0.000000229 0.000008260 -0.000000227 -0.000004521 -0.000002215 0.000000344 0.000014281 0.000010290 -0.000008291 0.000024417 0.000004650 0.000001197 -0.000005950 -0.000010969 0.000004365 194.19209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;2;3;4;1;15;16;17;18;19;20;21/rA:21nS0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:4.0761,.5029,-.0012;-.5846,1.156,-.0001;-.6337,-1.0845,.0001;2.2035,-1.2626,-.0001;-1.9024,.7296,0;-1.9531,-.6857,.0002;.1361,.0503,-.0001;1.59,-.0225,-.0001;-3.0915,1.4691,0;-3.1544,-1.3939,.0004;-4.2926,.7694,.0002;-4.3241,-.6404,.0003;2.4396,1.0508,-.0001;3.4956,-1.1418,.0002;-3.0672,2.5531,-.0001;-3.175,-2.4775,.0005;-5.2287,1.3167,.0001;-5.282,-1.1485,.0005;2.1901,2.1009,-.0001;4.1868,-1.9751,.0002;-.2786,-2.0311,0; Gaussian 16 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(C10H7N3S)] 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 0 194.19209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;2;3;4;1;15;16;17;18;19;20;21/rA:21nS0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:4.0761,.5029,-.0012;-.5846,1.156,-.0001;-.6337,-1.0845,.0001;2.2035,-1.2626,-.0001;-1.9024,.7296,0;-1.9531,-.6857,.0002;.1361,.0503,-.0001;1.59,-.0225,-.0001;-3.0915,1.4691,0;-3.1544,-1.3939,.0004;-4.2926,.7694,.0002;-4.3241,-.6404,.0003;2.4396,1.0508,-.0001;3.4956,-1.1418,.0002;-3.0672,2.5531,-.0001;-3.175,-2.4775,.0005;-5.2287,1.3167,.0001;-5.282,-1.1485,.0005;2.1901,2.1009,-.0001;4.1868,-1.9751,.0002;-.2786,-2.0311,0; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/thiabendazo #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 thiabendazole CONF3 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 13.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 358 A 358 574 372 52 52 876.6462330099 21 21 21 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 -0.0147002315 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.706157 0.000000 4.970099 2.241088 0.000000 2.573679 3.690932 2.842752 0.000000 5.982748 1.385104 2.213737 4.563667 0.000000 6.145230 2.294509 1.378396 4.196445 1.416171 0.000000 3.965884 1.319850 1.371267 2.449034 2.148696 2.215051 0.000000 2.540982 2.473361 2.464300 1.383602 3.572442 3.604650 1.455717 0.000000 7.232381 2.526408 3.544283 5.958115 1.400312 2.437015 3.525685 4.913365 0.000000 7.475137 3.620222 2.539631 5.359498 2.465074 1.394503 3.593466 4.938638 2.863673 0.000000 8.372897 3.728130 4.101793 6.806477 2.390535 2.755076 4.486699 5.935649 1.390045 2.444430 0.000000 8.477577 4.148610 3.716997 6.557125 2.782329 2.371373 4.513318 5.946251 2.443219 1.391319 1.410175 0.000000 1.725741 3.025991 3.742309 2.325468 4.353858 4.723495 2.511418 1.368860 5.546887 6.104873 6.738072 6.971897 0.000000 1.744131 4.682713 4.129721 1.297796 5.713198 5.467807 3.564752 2.210045 7.085688 6.654823 8.019296 7.835749 2.433654 0.000000 7.431668 2.848759 4.376563 6.506914 2.163783 3.425016 4.065133 5.321952 1.084223 3.947896 2.164006 3.431895 5.708061 7.531472 0.000000 7.839684 4.462362 2.898014 5.513954 3.450344 2.168772 4.165678 5.360239 3.947502 1.083833 3.433881 2.166864 6.631180 6.803031 5.031724 0.000000 9.340333 4.646969 5.184662 7.867094 3.377784 3.839201 5.512308 6.949013 2.142683 3.413249 1.084416 2.156133 7.672960 9.064170 2.490112 4.314427 0.000000 9.502639 5.232248 4.648727 7.486325 3.866361 3.360878 5.549105 6.963615 3.413219 2.141668 2.158060 1.084320 8.028681 8.777614 4.313535 2.491132 2.465802 0.000000 2.471877 2.931126 4.256826 3.363513 4.316121 4.993103 2.902385 2.206501 5.319243 6.385683 6.618013 7.067450 1.079272 3.495578 5.276749 7.053047 7.460176 8.148020 0.000000 2.480481 5.706974 4.902061 2.107403 6.662836 6.273846 4.528819 3.249005 8.052078 7.364187 8.912481 8.614875 3.494095 1.082631 8.551317 7.378906 9.974399 9.504791 4.538717 0.000000 5.038292 3.201793 1.011009 2.598302 3.202858 2.148098 2.122306 2.743404 4.490458 2.945599 4.894424 4.277855 4.109365 3.877576 5.365768 2.930597 5.975992 5.080660 4.813281 4.465729 0.000000 C10H7N3S 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 0 194.19209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;2;3;4;1;15;16;17;18;19;20;21/rA:21nS0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-4.1206,-.5297,-.0005;.5429,-1.1617,.0001;.5819,1.0791,0;-2.2561,1.2443,.0001;1.8588,-.7293,0;1.9031,.6862,0;-.1828,-.0592,.0001;-1.637,.0069,.0002;3.0512,-1.4634,0;3.1012,1.3998,-.0001;4.2491,-.7582,-.0001;4.2742,.6517,-.0001;-2.4817,-1.0702,.0005;-3.5477,1.1176,.0005;3.0319,-2.5474,.0001;3.1168,2.4836,-.0002;5.1878,-1.3013,-.0001;5.2298,1.1641,-.0002;-2.2275,-2.1191,.0007;-4.2426,1.9477,.0004;.2225,2.0241,-.0002; 2.5764027 0.2929933 0.2630759 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= 358 RedAO= T EigKep= 1.43D-06 NBF= 358 NBsUse= 356 1.00D-06 EigRej= 7.29D-07 NBFU= 356 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= 367 367 367 367 367 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -947.933733893372 -947.933733893 1 9.450350856169e+02 -3.978716618001e+03 1.209117497111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324337089 LenY= 11324198264 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. PT77.200S 2022-03-15T09:59:48.000 -88.90021 -14.36911 -14.33634 -14.30732 -10.25522 -10.24849 -10.23032 -10.21759 -10.21572 -10.20211 -10.18100 -10.17606 -10.17577 -10.17307 -7.98646 -5.94902 -5.94537 -5.94297 -1.03027 -0.98506 -0.88862 -0.85356 -0.81787 -0.78838 -0.74978 -0.73005 -0.64774 -0.62767 -0.62167 -0.59617 -0.57105 -0.54560 -0.51554 -0.50609 -0.46721 -0.46323 -0.44874 -0.44003 -0.42865 -0.42614 -0.42564 -0.38767 -0.37088 -0.36231 -0.35496 -0.32068 -0.30472 -0.30245 -0.29339 -0.28135 -0.23900 -0.22514 -0.05919 -0.03317 -0.00286 -0.00135 0.00330 0.00977 0.01506 0.02457 0.03074 0.03889 0.04298 0.04524 0.05078 0.05787 0.05978 0.06475 0.07649 0.07692 0.08282 0.08579 0.08962 0.09886 0.10181 0.10182 0.11598 0.11647 0.12212 0.12819 0.13186 0.14309 0.14313 0.14587 0.14853 0.15778 0.16222 0.16607 0.16855 0.17695 0.17765 0.18197 0.18742 0.18866 0.19908 0.19950 0.20117 0.20556 0.21153 0.21317 0.21833 0.22136 0.22663 0.22863 0.23461 0.23756 0.24936 0.24972 0.25480 0.25589 0.26510 0.26753 0.27347 0.27930 0.28211 0.29435 0.29901 0.30593 0.30931 0.31441 0.31904 0.32141 0.33522 0.34913 0.35302 0.35729 0.36379 0.37958 0.39084 0.40055 0.40853 0.42696 0.43458 0.44061 0.45987 0.48779 0.51709 0.52231 0.53114 0.53694 0.54021 0.54362 0.54490 0.54500 0.57233 0.58164 0.58381 0.60360 0.60964 0.61349 0.61930 0.62653 0.63669 0.66002 0.67150 0.68054 0.69039 0.69464 0.70034 0.70456 0.71436 0.71982 0.72086 0.74104 0.74436 0.75928 0.76926 0.78730 0.79018 0.81068 0.81718 0.82787 0.83901 0.84794 0.85287 0.85454 0.85816 0.88816 0.89090 0.90389 0.90704 0.91652 0.92355 0.92937 0.94492 0.94738 0.95445 0.97933 0.97948 0.98910 0.99964 1.00892 1.01315 1.02539 1.03751 1.05590 1.06297 1.08031 1.10045 1.12774 1.13653 1.13898 1.14875 1.16483 1.17713 1.19833 1.20020 1.25273 1.28730 1.28983 1.32404 1.33014 1.41252 1.41951 1.44824 1.48691 1.49666 1.53533 1.54070 1.55312 1.56554 1.57918 1.59116 1.59717 1.61681 1.63529 1.64653 1.65001 1.66411 1.67205 1.67497 1.69297 1.72181 1.73863 1.75077 1.77549 1.78228 1.79623 1.81358 1.81933 1.83613 1.86668 1.86875 1.89360 1.90216 1.90230 1.90847 1.93922 1.95237 1.96393 1.98152 1.98944 2.01533 2.02009 2.04923 2.05651 2.08527 2.12701 2.14954 2.17686 2.18475 2.19190 2.22825 2.24866 2.27711 2.31976 2.35132 2.38075 2.40736 2.41850 2.42439 2.44535 2.49022 2.49710 2.54849 2.55140 2.59983 2.60289 2.61552 2.67999 2.68064 2.69636 2.71903 2.73013 2.74423 2.74962 2.76124 2.77533 2.78209 2.78705 2.80961 2.81294 2.81617 2.81992 2.82029 2.83673 2.86884 2.87146 2.89470 2.92536 2.95595 2.96539 3.00476 3.02959 3.07577 3.08613 3.12032 3.15494 3.24162 3.27527 3.30051 3.32360 3.35275 3.43754 3.46223 3.48248 3.52974 3.54396 3.62089 3.67350 3.68787 3.83389 3.86454 3.86783 3.92291 3.95141 3.95765 4.03683 4.09348 4.19357 4.22675 4.45244 4.56193 4.81588 4.83776 4.98388 5.10370 5.32506 7.93284 17.25689 17.39453 17.47643 23.62901 23.71320 23.86725 23.92177 23.92852 23.99460 24.04617 24.08949 24.10409 24.18530 35.58721 35.62391 35.77953 189.08259 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 S N N N C C C C C C C C C C H H H H H H H 0.044990 -0.195206 -0.251988 -0.055034 0.710442 0.580648 0.144258 -0.410019 -0.705771 -0.799384 -0.233781 -0.240755 -0.025563 0.004886 0.150811 0.150926 0.158614 0.160484 0.218757 0.216658 0.376025 -0.00000 -2.5325 2.8491 -0.0008 3.8120 -68.8553 -79.9788 -93.1511 1.5472 0.0013 -0.0006 11.8064 0.6830 -12.4893 1.5472 0.0013 -0.0006 -41.7194 13.8839 -0.0032 -2.2260 17.5444 -0.0159 -13.1399 1.7492 -0.0012 -0.0066 -4086.2899 -570.9595 -110.1646 -103.5304 0.0660 19.4426 -0.0074 0.0154 0.0019 -756.6818 -863.8632 -136.4319 0.0214 -0.0055 0.8963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA PAULAPLA 2022-03-15T00:00:00.000 0 Wavefunction thiabendazole CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-947.9337339 RMSD=4.795e-09 Dipole=0.9912672,-1.1254494,-0.0002463 Quadrupole=8.7880202,0.4974972,-9.2855173,1.1127794,-0.0032327,-0.0014087 PG=C01 [X(C10H7N3S1)] 0 4.0760709843 0.502941262 -0.0012020535 0 -0.5845534109 1.1560075142 -0.0001245088 0 -0.6336823062 -1.0845414903 0.0001433857 0 2.2034859046 -1.2626310124 -0.0001085428 0 -1.9023821716 0.7295787377 -0.0000034418 0 -1.9531095116 -0.6856832483 0.0001741323 0 0.136106073 0.050270303 -0.0000553875 0 1.5900041857 -0.0224714611 -0.0001393689 0 -3.0914845327 1.4691124154 -0.0000139274 0 -3.1544045938 -1.3938692011 0.0003536694 0 -4.2925849279 0.7694109657 0.0001520147 0 -4.3240505762 -0.6404133788 0.0003342265 0 2.4396082808 1.0508182108 -0.0000875911 0 3.4956422574 -1.1417750968 0.0001746245 0 -3.0672254304 2.5530637677 -0.0001438127 0 -3.174968319 -2.4775065995 0.0004850573 0 -5.2287422239 1.3167382374 0.0001493098 0 -5.2819693781 -1.1484893455 0.0004596046 0 2.1901108666 2.1008557851 -0.0000569082 0 4.1868117454 -1.9750661988 0.0001706854 0 -0.2785654321 -2.0311308331 0.0000427954 Gaussian 16 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(C10H7N3S)] 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 0 194.19209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;2;3;4;1;15;16;17;18;19;20;21/rA:21nS0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:4.0761,.5029,-.0012;-.5846,1.156,-.0001;-.6337,-1.0845,.0001;2.2035,-1.2626,-.0001;-1.9024,.7296,0;-1.9531,-.6857,.0002;.1361,.0503,-.0001;1.59,-.0225,-.0001;-3.0915,1.4691,0;-3.1544,-1.3939,.0004;-4.2926,.7694,.0002;-4.3241,-.6404,.0003;2.4396,1.0508,-.0001;3.4956,-1.1418,.0002;-3.0672,2.5531,-.0001;-3.175,-2.4775,.0005;-5.2287,1.3167,.0001;-5.282,-1.1485,.0005;2.1901,2.1009,-.0001;4.1868,-1.9751,.0002;-.2786,-2.0311,0; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/thiabendazo #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 thiabendazole CONF3 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 13.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 358 A 358 574 372 52 52 876.6462330099 21 21 21 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 -0.0147002315 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.706157 0.000000 4.970099 2.241088 0.000000 2.573679 3.690932 2.842752 0.000000 5.982748 1.385104 2.213737 4.563667 0.000000 6.145230 2.294509 1.378396 4.196445 1.416171 0.000000 3.965884 1.319850 1.371267 2.449034 2.148696 2.215051 0.000000 2.540982 2.473361 2.464300 1.383602 3.572442 3.604650 1.455717 0.000000 7.232381 2.526408 3.544283 5.958115 1.400312 2.437015 3.525685 4.913365 0.000000 7.475137 3.620222 2.539631 5.359498 2.465074 1.394503 3.593466 4.938638 2.863673 0.000000 8.372897 3.728130 4.101793 6.806477 2.390535 2.755076 4.486699 5.935649 1.390045 2.444430 0.000000 8.477577 4.148610 3.716997 6.557125 2.782329 2.371373 4.513318 5.946251 2.443219 1.391319 1.410175 0.000000 1.725741 3.025991 3.742309 2.325468 4.353858 4.723495 2.511418 1.368860 5.546887 6.104873 6.738072 6.971897 0.000000 1.744131 4.682713 4.129721 1.297796 5.713198 5.467807 3.564752 2.210045 7.085688 6.654823 8.019296 7.835749 2.433654 0.000000 7.431668 2.848759 4.376563 6.506914 2.163783 3.425016 4.065133 5.321952 1.084223 3.947896 2.164006 3.431895 5.708061 7.531472 0.000000 7.839684 4.462362 2.898014 5.513954 3.450344 2.168772 4.165678 5.360239 3.947502 1.083833 3.433881 2.166864 6.631180 6.803031 5.031724 0.000000 9.340333 4.646969 5.184662 7.867094 3.377784 3.839201 5.512308 6.949013 2.142683 3.413249 1.084416 2.156133 7.672960 9.064170 2.490112 4.314427 0.000000 9.502639 5.232248 4.648727 7.486325 3.866361 3.360878 5.549105 6.963615 3.413219 2.141668 2.158060 1.084320 8.028681 8.777614 4.313535 2.491132 2.465802 0.000000 2.471877 2.931126 4.256826 3.363513 4.316121 4.993103 2.902385 2.206501 5.319243 6.385683 6.618013 7.067450 1.079272 3.495578 5.276749 7.053047 7.460176 8.148020 0.000000 2.480481 5.706974 4.902061 2.107403 6.662836 6.273846 4.528819 3.249005 8.052078 7.364187 8.912481 8.614875 3.494095 1.082631 8.551317 7.378906 9.974399 9.504791 4.538717 0.000000 5.038292 3.201793 1.011009 2.598302 3.202858 2.148098 2.122306 2.743404 4.490458 2.945599 4.894424 4.277855 4.109365 3.877576 5.365768 2.930597 5.975992 5.080660 4.813281 4.465729 0.000000 C10H7N3S 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 0 194.19209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;2;3;4;1;15;16;17;18;19;20;21/rA:21nS0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-4.1206,-.5297,-.0005;.5429,-1.1617,.0001;.5819,1.0791,0;-2.2561,1.2443,.0001;1.8588,-.7293,0;1.9031,.6862,0;-.1828,-.0592,.0001;-1.637,.0069,.0002;3.0512,-1.4634,0;3.1012,1.3998,-.0001;4.2491,-.7582,-.0001;4.2742,.6517,-.0001;-2.4817,-1.0702,.0005;-3.5477,1.1176,.0005;3.0319,-2.5474,.0001;3.1168,2.4836,-.0002;5.1878,-1.3013,-.0001;5.2298,1.1641,-.0002;-2.2275,-2.1191,.0007;-4.2426,1.9477,.0004;.2225,2.0241,-.0002; 2.5764027 0.2929933 0.2630759 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= 358 RedAO= T EigKep= 1.43D-06 NBF= 358 NBsUse= 356 1.00D-06 EigRej= 7.29D-07 NBFU= 356 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= 367 367 367 367 367 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -947.933733893373 -947.933733893 1 9.450350856169e+02 -3.978716618001e+03 1.209117497111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324337089 LenY= 11324198264 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0834 303.63 0.5496 0.000 52 53 0.69832 -947.783671753 2 Singlet-A 4.3630 284.17 0.0665 0.000 51 53 0.69303 3 Singlet-A 4.6335 267.58 0.2477 0.000 52 54 0.68841 4 Singlet-A 5.0275 246.61 0.0832 0.000 51 54 0.65308 52 56 0.19316 52 58 0.10491 5 Singlet-A 5.3058 233.68 0.0001 0.000 49 53 -0.19046 50 55 -0.12989 52 55 0.66040 6 Singlet-A 5.3474 231.86 0.0016 0.000 49 53 0.65882 49 54 -0.15081 52 55 0.19107 7 Singlet-A 5.4148 228.97 0.1467 0.000 51 54 -0.18405 51 56 -0.11091 51 58 -0.25119 52 56 0.58418 52 58 -0.16540 8 Singlet-A 5.4731 226.53 0.0000 0.000 48 53 0.66232 48 54 0.23969 9 Singlet-A 5.5124 224.92 0.0019 0.000 52 57 0.68719 10 Singlet-A 5.5139 224.86 0.0418 0.000 50 53 0.65820 51 58 0.11772 52 56 0.12984 52 58 -0.10679 PT2615.200S 2022-03-15T10:05:16.000 -88.90021 -14.36911 -14.33634 -14.30732 -10.25522 -10.24849 -10.23032 -10.21759 -10.21572 -10.20211 -10.18100 -10.17606 -10.17577 -10.17307 -7.98646 -5.94902 -5.94537 -5.94297 -1.03027 -0.98506 -0.88862 -0.85356 -0.81787 -0.78838 -0.74978 -0.73005 -0.64774 -0.62767 -0.62167 -0.59617 -0.57105 -0.54560 -0.51554 -0.50609 -0.46721 -0.46323 -0.44874 -0.44003 -0.42865 -0.42614 -0.42564 -0.38767 -0.37088 -0.36231 -0.35496 -0.32068 -0.30472 -0.30245 -0.29339 -0.28135 -0.23900 -0.22514 -0.05919 -0.03317 -0.00286 -0.00135 0.00330 0.00977 0.01506 0.02457 0.03074 0.03889 0.04298 0.04524 0.05078 0.05787 0.05978 0.06475 0.07649 0.07692 0.08282 0.08579 0.08962 0.09886 0.10181 0.10182 0.11598 0.11647 0.12212 0.12819 0.13186 0.14309 0.14313 0.14587 0.14853 0.15778 0.16222 0.16607 0.16855 0.17695 0.17765 0.18197 0.18742 0.18866 0.19908 0.19950 0.20117 0.20556 0.21153 0.21317 0.21833 0.22136 0.22663 0.22863 0.23461 0.23756 0.24936 0.24972 0.25480 0.25589 0.26510 0.26753 0.27347 0.27930 0.28211 0.29435 0.29901 0.30593 0.30931 0.31441 0.31904 0.32141 0.33522 0.34913 0.35302 0.35729 0.36379 0.37958 0.39084 0.40055 0.40853 0.42696 0.43458 0.44061 0.45987 0.48779 0.51709 0.52231 0.53114 0.53694 0.54021 0.54362 0.54490 0.54500 0.57233 0.58164 0.58381 0.60360 0.60964 0.61349 0.61930 0.62653 0.63669 0.66002 0.67150 0.68054 0.69039 0.69464 0.70034 0.70456 0.71436 0.71982 0.72086 0.74104 0.74436 0.75928 0.76926 0.78730 0.79018 0.81068 0.81718 0.82787 0.83901 0.84794 0.85287 0.85454 0.85816 0.88816 0.89090 0.90389 0.90704 0.91652 0.92355 0.92937 0.94492 0.94738 0.95445 0.97933 0.97948 0.98910 0.99964 1.00892 1.01315 1.02539 1.03751 1.05590 1.06297 1.08031 1.10045 1.12774 1.13653 1.13898 1.14875 1.16483 1.17713 1.19833 1.20020 1.25273 1.28730 1.28983 1.32404 1.33014 1.41252 1.41951 1.44824 1.48691 1.49666 1.53533 1.54070 1.55312 1.56554 1.57918 1.59116 1.59717 1.61681 1.63529 1.64653 1.65001 1.66411 1.67205 1.67497 1.69297 1.72181 1.73863 1.75077 1.77549 1.78228 1.79623 1.81358 1.81933 1.83613 1.86668 1.86875 1.89360 1.90216 1.90230 1.90847 1.93922 1.95237 1.96393 1.98152 1.98944 2.01533 2.02009 2.04923 2.05651 2.08527 2.12701 2.14954 2.17686 2.18475 2.19190 2.22825 2.24866 2.27711 2.31976 2.35132 2.38075 2.40736 2.41850 2.42439 2.44535 2.49022 2.49710 2.54849 2.55140 2.59983 2.60289 2.61552 2.67999 2.68064 2.69636 2.71903 2.73013 2.74423 2.74962 2.76124 2.77533 2.78209 2.78705 2.80961 2.81294 2.81617 2.81992 2.82029 2.83673 2.86884 2.87146 2.89470 2.92536 2.95595 2.96539 3.00476 3.02959 3.07577 3.08613 3.12032 3.15494 3.24162 3.27527 3.30051 3.32360 3.35275 3.43754 3.46223 3.48248 3.52974 3.54396 3.62089 3.67350 3.68787 3.83389 3.86454 3.86783 3.92291 3.95141 3.95765 4.03683 4.09348 4.19357 4.22675 4.45244 4.56193 4.81588 4.83776 4.98388 5.10370 5.32506 7.93284 17.25689 17.39453 17.47643 23.62901 23.71320 23.86725 23.92177 23.92852 23.99460 24.04617 24.08949 24.10409 24.18530 35.58721 35.62391 35.77953 189.08259 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 S N N N C C C C C C C C C C H H H H H H H 0.044990 -0.195206 -0.251988 -0.055034 0.710442 0.580648 0.144258 -0.410019 -0.705771 -0.799384 -0.233781 -0.240755 -0.025563 0.004886 0.150811 0.150926 0.158614 0.160484 0.218757 0.216658 0.376025 -0.00000 -2.5325 2.8491 -0.0008 3.8120 -68.8553 -79.9788 -93.1511 1.5472 0.0013 -0.0006 11.8064 0.6830 -12.4893 1.5472 0.0013 -0.0006 -41.7194 13.8839 -0.0032 -2.2260 17.5444 -0.0159 -13.1399 1.7492 -0.0012 -0.0066 -4086.2899 -570.9595 -110.1646 -103.5304 0.0660 19.4426 -0.0074 0.0154 0.0019 -756.6818 -863.8632 -136.4319 0.0214 -0.0055 0.8963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA PAULAPLA 2022-03-15T00:00:00.000 0 Electronic spectrum thiabendazole CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-947.9337339 RMSD=4.893e-09 PG=C01 [X(C10H7N3S1)] 0 4.0760709843 0.502941262 -0.0012020535 0 -0.5845534109 1.1560075142 -0.0001245088 0 -0.6336823062 -1.0845414903 0.0001433857 0 2.2034859046 -1.2626310124 -0.0001085428 0 -1.9023821716 0.7295787377 -0.0000034418 0 -1.9531095116 -0.6856832483 0.0001741323 0 0.136106073 0.050270303 -0.0000553875 0 1.5900041857 -0.0224714611 -0.0001393689 0 -3.0914845327 1.4691124154 -0.0000139274 0 -3.1544045938 -1.3938692011 0.0003536694 0 -4.2925849279 0.7694109657 0.0001520147 0 -4.3240505762 -0.6404133788 0.0003342265 0 2.4396082808 1.0508182108 -0.0000875911 0 3.4956422574 -1.1417750968 0.0001746245 0 -3.0672254304 2.5530637677 -0.0001438127 0 -3.174968319 -2.4775065995 0.0004850573 0 -5.2287422239 1.3167382374 0.0001493098 0 -5.2819693781 -1.1484893455 0.0004596046 0 2.1901108666 2.1008557851 -0.0000569082 0 4.1868117454 -1.9750661988 0.0001706854 0 -0.2785654321 -2.0311308331 0.0000427954 Gaussian 16 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(C10H7N3S)] 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 0 194.19209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;2;3;4;1;15;16;17;18;19;20;21/rA:21nS0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:4.0761,.5029,-.0012;-.5846,1.156,-.0001;-.6337,-1.0845,.0001;2.2035,-1.2626,-.0001;-1.9024,.7296,0;-1.9531,-.6857,.0002;.1361,.0503,-.0001;1.59,-.0225,-.0001;-3.0915,1.4691,0;-3.1544,-1.3939,.0004;-4.2926,.7694,.0002;-4.3241,-.6404,.0003;2.4396,1.0508,-.0001;3.4956,-1.1418,.0002;-3.0672,2.5531,-.0001;-3.175,-2.4775,.0005;-5.2287,1.3167,.0001;-5.282,-1.1485,.0005;2.1901,2.1009,-.0001;4.1868,-1.9751,.0002;-.2786,-2.0311,0; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/thiabendazo #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 thiabendazole CONF3 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 13.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 701 A 617 A 617 903 701 52 52 876.6462330099 21 21 21 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 -0.0147002315 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.706157 0.000000 4.970099 2.241088 0.000000 2.573679 3.690932 2.842752 0.000000 5.982748 1.385104 2.213737 4.563667 0.000000 6.145230 2.294509 1.378396 4.196445 1.416171 0.000000 3.965884 1.319850 1.371267 2.449034 2.148696 2.215051 0.000000 2.540982 2.473361 2.464300 1.383602 3.572442 3.604650 1.455717 0.000000 7.232381 2.526408 3.544283 5.958115 1.400312 2.437015 3.525685 4.913365 0.000000 7.475137 3.620222 2.539631 5.359498 2.465074 1.394503 3.593466 4.938638 2.863673 0.000000 8.372897 3.728130 4.101793 6.806477 2.390535 2.755076 4.486699 5.935649 1.390045 2.444430 0.000000 8.477577 4.148610 3.716997 6.557125 2.782329 2.371373 4.513318 5.946251 2.443219 1.391319 1.410175 0.000000 1.725741 3.025991 3.742309 2.325468 4.353858 4.723495 2.511418 1.368860 5.546887 6.104873 6.738072 6.971897 0.000000 1.744131 4.682713 4.129721 1.297796 5.713198 5.467807 3.564752 2.210045 7.085688 6.654823 8.019296 7.835749 2.433654 0.000000 7.431668 2.848759 4.376563 6.506914 2.163783 3.425016 4.065133 5.321952 1.084223 3.947896 2.164006 3.431895 5.708061 7.531472 0.000000 7.839684 4.462362 2.898014 5.513954 3.450344 2.168772 4.165678 5.360239 3.947502 1.083833 3.433881 2.166864 6.631180 6.803031 5.031724 0.000000 9.340333 4.646969 5.184662 7.867094 3.377784 3.839201 5.512308 6.949013 2.142683 3.413249 1.084416 2.156133 7.672960 9.064170 2.490112 4.314427 0.000000 9.502639 5.232248 4.648727 7.486325 3.866361 3.360878 5.549105 6.963615 3.413219 2.141668 2.158060 1.084320 8.028681 8.777614 4.313535 2.491132 2.465802 0.000000 2.471877 2.931126 4.256826 3.363513 4.316121 4.993103 2.902385 2.206501 5.319243 6.385683 6.618013 7.067450 1.079272 3.495578 5.276749 7.053047 7.460176 8.148020 0.000000 2.480481 5.706974 4.902061 2.107403 6.662836 6.273846 4.528819 3.249005 8.052078 7.364187 8.912481 8.614875 3.494095 1.082631 8.551317 7.378906 9.974399 9.504791 4.538717 0.000000 5.038292 3.201793 1.011009 2.598302 3.202858 2.148098 2.122306 2.743404 4.490458 2.945599 4.894424 4.277855 4.109365 3.877576 5.365768 2.930597 5.975992 5.080660 4.813281 4.465729 0.000000 C10H7N3S 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 0 194.19209999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;2;3;4;1;15;16;17;18;19;20;21/rA:21nS0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-4.1206,-.5297,-.0005;.5429,-1.1617,.0001;.5819,1.0791,0;-2.2561,1.2443,.0001;1.8588,-.7293,0;1.9031,.6862,0;-.1828,-.0592,.0001;-1.637,.0069,.0002;3.0512,-1.4634,0;3.1012,1.3998,-.0001;4.2491,-.7582,-.0001;4.2742,.6517,-.0001;-2.4817,-1.0702,.0005;-3.5477,1.1176,.0005;3.0319,-2.5474,.0001;3.1168,2.4836,-.0002;5.1878,-1.3013,-.0001;5.2298,1.1641,-.0002;-2.2275,-2.1191,.0007;-4.2426,1.9477,.0004;.2225,2.0241,-.0002; 2.5764027 0.2929933 0.2630759 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= 617 RedAO= T EigKep= 1.22D-06 NBF= 617 NBsUse= 614 1.00D-06 EigRej= 9.35D-07 NBFU= 614 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= 692 691 692 692 692 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -947.936214944059 -947.982050437768 -0.045835493709 -947.982046489290 0.000003948479 -947.982390507604 -0.000344018315 -947.982406129701 -0.000015622096 -947.982409085464 -0.000002955763 -947.982409340980 -0.000000255516 -947.982409363617 -0.000000022637 -947.982409364197 -0.000000000580 -947.982409364525 -0.000000000327 -947.982409364478 0.000000000046 -947.982409364 11 9.447846937103e+02 -3.978761514158e+03 1.209364109703e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323626141 LenY= 11323134039 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. PT2667.500S 2022-03-15T10:10:51.000 -88.89784 -14.36746 -14.33453 -14.30597 -10.25294 -10.24552 -10.22845 -10.21501 -10.21378 -10.20033 -10.17948 -10.17452 -10.17429 -10.17166 -7.98256 -5.94493 -5.94149 -5.93980 -1.02671 -0.98041 -0.88591 -0.85135 -0.81296 -0.78551 -0.74797 -0.72745 -0.64531 -0.62559 -0.61928 -0.59406 -0.56847 -0.54346 -0.51320 -0.50407 -0.46503 -0.46268 -0.44689 -0.43852 -0.42652 -0.42510 -0.42266 -0.38529 -0.36941 -0.36092 -0.35453 -0.32021 -0.30304 -0.30070 -0.29245 -0.28046 -0.23860 -0.22439 -0.05954 -0.03392 -0.00717 -0.00206 0.00191 0.00917 0.01345 0.02305 0.02847 0.03696 0.04122 0.04309 0.04907 0.05576 0.05836 0.06303 0.07546 0.07567 0.08174 0.08469 0.08813 0.09620 0.09916 0.09936 0.11412 0.11589 0.12142 0.12539 0.13051 0.13956 0.14205 0.14284 0.14561 0.15641 0.15853 0.16128 0.16188 0.17137 0.17234 0.17733 0.18226 0.18411 0.19354 0.19424 0.19448 0.19835 0.20374 0.20869 0.21199 0.21422 0.22075 0.22107 0.22629 0.22743 0.23963 0.24140 0.24238 0.24891 0.25019 0.25751 0.26265 0.26793 0.27167 0.27957 0.28292 0.29507 0.29655 0.29774 0.29946 0.30499 0.31130 0.31581 0.32347 0.32443 0.33105 0.33871 0.34636 0.34712 0.36198 0.36499 0.37504 0.38723 0.39867 0.40663 0.40994 0.41470 0.42205 0.42491 0.43727 0.44189 0.44221 0.44708 0.46165 0.46777 0.47390 0.47862 0.48459 0.49204 0.49702 0.50532 0.51624 0.51638 0.52355 0.54381 0.54412 0.54823 0.55285 0.56089 0.56585 0.57001 0.57077 0.57403 0.58411 0.58940 0.58997 0.59595 0.60324 0.60355 0.60844 0.60853 0.61666 0.62536 0.63556 0.64341 0.65054 0.65285 0.65343 0.66534 0.67193 0.67602 0.67968 0.69389 0.70229 0.70355 0.70715 0.71636 0.71925 0.72460 0.74670 0.74953 0.74961 0.75376 0.75808 0.76389 0.77884 0.78325 0.78812 0.80378 0.80540 0.81068 0.81861 0.83708 0.84672 0.84785 0.85993 0.86051 0.87605 0.87876 0.89189 0.90577 0.90897 0.91573 0.93201 0.94022 0.95393 0.97358 0.97582 0.99563 1.00082 1.00807 1.01327 1.02532 1.03864 1.04526 1.04900 1.05948 1.08196 1.08316 1.09104 1.09761 1.10079 1.11025 1.12037 1.12613 1.13715 1.13931 1.14822 1.16045 1.16242 1.17831 1.18069 1.18921 1.19458 1.21123 1.21228 1.22279 1.22806 1.23007 1.23939 1.24077 1.24337 1.26779 1.27757 1.28194 1.29584 1.31494 1.31714 1.31930 1.31954 1.33933 1.34548 1.35161 1.36141 1.36977 1.37917 1.38153 1.40568 1.41700 1.42034 1.44897 1.45133 1.45675 1.46320 1.47128 1.47421 1.47968 1.48696 1.48862 1.49991 1.50118 1.52660 1.53811 1.53906 1.55006 1.56342 1.57272 1.58795 1.59804 1.61520 1.62682 1.64748 1.65051 1.66867 1.67915 1.68757 1.69518 1.70807 1.74656 1.75701 1.76258 1.77371 1.78556 1.80330 1.80919 1.83649 1.84437 1.85273 1.88740 1.88987 1.90609 1.94793 1.94845 1.96191 1.96672 1.97425 1.99254 2.00153 2.00734 2.01887 2.02561 2.02608 2.05217 2.06542 2.06787 2.08666 2.09021 2.12118 2.12575 2.12710 2.13904 2.14132 2.14764 2.16375 2.18390 2.21775 2.28788 2.32324 2.33206 2.37499 2.38426 2.38995 2.40343 2.40830 2.42814 2.43960 2.46848 2.49394 2.49972 2.50446 2.51655 2.53867 2.54489 2.55820 2.59825 2.61998 2.63738 2.67635 2.68212 2.69185 2.70602 2.73082 2.74700 2.75730 2.77370 2.78089 2.78461 2.80109 2.82413 2.82752 2.84269 2.84429 2.86269 2.86771 2.87856 2.88540 2.89621 2.90139 2.91971 2.93043 2.94535 2.94859 2.95563 2.98227 2.99094 3.00567 3.01911 3.03756 3.05536 3.05928 3.06061 3.09911 3.12975 3.15785 3.16682 3.18028 3.20203 3.20421 3.20428 3.22647 3.23386 3.25408 3.25894 3.27930 3.27970 3.29320 3.31921 3.32678 3.34993 3.35001 3.36900 3.37841 3.40131 3.42129 3.43452 3.43527 3.45920 3.47851 3.50168 3.50836 3.51519 3.52907 3.54902 3.55060 3.56260 3.56719 3.59656 3.62060 3.65152 3.67280 3.67289 3.68921 3.69238 3.73242 3.75561 3.76258 3.78136 3.78543 3.79169 3.81204 3.81898 3.83508 3.84370 3.86547 3.87449 3.88324 3.90580 3.96036 3.99998 4.00944 4.04358 4.05712 4.07380 4.11635 4.12961 4.13889 4.16491 4.17243 4.20197 4.22060 4.24466 4.25946 4.27362 4.27995 4.28189 4.30781 4.32673 4.33285 4.33525 4.34464 4.35200 4.36082 4.37277 4.38079 4.41629 4.42845 4.46162 4.46372 4.47924 4.48586 4.49328 4.53038 4.54952 4.58966 4.61708 4.65261 4.67709 4.70403 4.71692 4.73532 4.74167 4.76837 4.77608 4.78443 4.81935 4.84166 4.89032 4.91839 4.95167 4.97640 5.00229 5.01151 5.01376 5.06292 5.07275 5.11156 5.11300 5.23460 5.23469 5.28084 5.29371 5.38613 5.44773 5.50359 5.58751 5.66963 5.70256 5.76129 5.84996 5.90402 5.95056 5.96089 6.13304 6.18294 6.28011 6.31575 6.40169 6.54703 6.71248 6.74213 7.07909 7.08847 7.10949 7.11289 7.14377 7.15480 7.17230 7.21686 7.23462 7.25626 7.26357 7.30019 7.30808 7.32073 7.34503 7.37983 7.42245 7.42709 7.47265 7.48854 7.50331 7.50687 7.51911 7.54727 7.57073 7.61700 7.63864 7.64942 7.65217 7.69260 7.74148 7.84944 7.85652 7.88547 7.94420 7.94966 7.97008 7.98555 8.07010 8.08536 8.17385 8.18811 8.24684 8.36487 8.39651 8.44052 8.52663 8.56156 8.63025 8.67561 9.35535 10.37764 10.41003 10.45236 10.53432 10.54289 10.63235 10.66221 10.69171 10.84998 11.05654 11.14425 11.17503 11.31700 11.39228 11.90646 17.37300 17.85659 17.92004 24.12416 24.35941 24.80724 24.89154 25.04351 25.15009 25.36043 25.42514 25.54994 25.77870 36.18003 36.30272 36.33847 189.46891 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 S N N N C C C C C C C C C C H H H H H H H -0.163247 -1.054424 -0.948421 -0.908387 0.064708 0.489628 0.898153 0.761390 0.033693 -0.176877 -0.384442 -0.142345 -0.053339 0.285873 0.159857 0.165367 0.149193 0.149148 0.193821 0.198301 0.282350 -0.00000 -2.4874 2.7979 -0.0008 3.7437 -69.6157 -79.7820 -92.6837 1.5861 0.0013 -0.0005 11.0781 0.9118 -11.9899 1.5861 0.0013 -0.0005 -42.3274 13.8502 -0.0030 -3.1346 16.8158 -0.0163 -12.9830 1.7014 -0.0010 -0.0069 -4103.0633 -571.7499 -109.2823 -99.3259 0.0699 18.5075 -0.0073 0.0154 0.0020 -757.6617 -860.5974 -135.5177 0.0236 -0.0059 1.0520 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA PAULAPLA 2022-03-15T00:00:00.000 0 Single Point thiabendazole CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-947.9824094 RMSD=5.344e-09 Dipole=0.973622,-1.1052069,-0.0002288 Quadrupole=8.2468201,0.6673629,-8.9141829,1.1448702,-0.0031739,-0.0014525 PG=C01 [X(C10H7N3S1)] 0 4.0760709843 0.502941262 -0.0012020535 0 -0.5845534109 1.1560075142 -0.0001245088 0 -0.6336823062 -1.0845414903 0.0001433857 0 2.2034859046 -1.2626310124 -0.0001085428 0 -1.9023821716 0.7295787377 -0.0000034418 0 -1.9531095116 -0.6856832483 0.0001741323 0 0.136106073 0.050270303 -0.0000553875 0 1.5900041857 -0.0224714611 -0.0001393689 0 -3.0914845327 1.4691124154 -0.0000139274 0 -3.1544045938 -1.3938692011 0.0003536694 0 -4.2925849279 0.7694109657 0.0001520147 0 -4.3240505762 -0.6404133788 0.0003342265 0 2.4396082808 1.0508182108 -0.0000875911 0 3.4956422574 -1.1417750968 0.0001746245 0 -3.0672254304 2.5530637677 -0.0001438127 0 -3.174968319 -2.4775065995 0.0004850573 0 -5.2287422239 1.3167382374 0.0001493098 0 -5.2819693781 -1.1484893455 0.0004596046 0 2.1901108666 2.1008557851 -0.0000569082 0 4.1868117454 -1.9750661988 0.0001706854 0 -0.2785654321 -2.0311308331 0.0000427954