Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization anilazine CONF1 octanol EM64L-G16RevC.01 27-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 69 69 406 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(C9H5Cl3N4)] C1[X(C9H5Cl3N4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 270.4820999999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21/rA:21nCl0Cl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.2638,2.1957,-.0008;3.7432,2.2914,-.0001;2.7677,-2.7732,-.001;-.7902,.6044,.0019;.9099,-.9901,.0008;1.3558,1.3249,.0013;3.1309,-.2177,-.0004;-1.9387,-.1865,.001;-3.1827,.4607,-.0004;-1.9378,-1.5822,.0015;.5101,.281,.0013;-4.3707,-.2476,-.0016;-3.1291,-2.2889,.0004;-4.3485,-1.6325,-.0013;2.6152,1.0008,.0004;2.2066,-1.1538,.0001;-.9411,1.6055,.0022;-1.0052,-2.1211,.0028;-5.3115,.2859,-.0027;-3.0925,-3.3701,.0007;-5.2774,-2.186,-.0022; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4815937/Gau-38630.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4815937/" chk=/home/apulgar/almacen/pesticidas/M/anilazine/gaussian/octanol/CONF1/opt-b3l #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 anilazine CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 14 9 15 16 8 11 17 11 16 11 15 15 16 9 10 12 13 18 14 19 14 20 21 1.7369 1.7141 1.7138 1.3945 1.3399 1.0123 1.3325 1.307 1.3435 1.3004 1.3232 1.3155 1.4023 1.3957 1.3831 1.3852 1.0771 1.385 1.0816 1.3848 1.0818 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 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 8 8 11 11 11 15 4 4 9 1 1 8 8 8 13 4 4 5 9 9 14 10 10 14 12 12 13 2 2 6 3 3 5 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 17 17 16 15 16 9 10 10 8 12 12 13 18 18 5 6 6 14 19 19 14 20 20 13 21 21 6 7 7 5 7 7 131.4802 115.9807 112.539 114.6598 114.5826 112.4216 117.9635 124.5135 117.5231 120.1599 118.1291 121.7111 120.6377 120.0612 119.3011 121.4292 115.0475 123.5233 119.8859 119.6367 120.4773 121.0255 118.7363 120.2382 119.2167 119.8725 120.9107 116.7224 115.9046 127.3731 116.308 116.2524 127.4396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 17 17 8 8 17 17 16 16 11 11 15 15 11 11 16 16 15 15 4 4 10 10 4 4 9 9 1 1 8 8 8 8 18 18 9 9 19 19 10 10 20 20 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 8 8 8 8 11 11 11 11 11 11 16 16 11 11 15 15 15 15 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 10 9 10 5 6 5 6 4 6 3 7 4 5 2 7 2 6 3 5 1 12 1 12 13 18 13 18 14 19 14 19 14 20 14 20 13 21 13 21 12 21 12 21 -179.8864 0.1138 0.0529 -179.9469 -0.0608 179.9453 179.9982 0.0043 179.9939 -0.0128 -179.9839 -0.0102 -179.9883 0.0179 179.9785 -0.0014 -179.9977 -0.0178 179.9978 0.0241 -0.0117 179.987 179.9881 -0.0132 -179.9873 0.0082 0.0129 -179.9916 -179.9975 0.0043 0.0037 -179.9944 -0.0033 179.9958 -179.9989 0.0002 0.0062 -179.9961 -179.9956 0.002 -0.0065 179.9959 179.9944 -0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 422 A 406 A 667 422 1332.5630523245 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= 406 RedAO= T EigKep= 2.97D-06 NBF= 406 NBsUse= 404 1.00D-06 EigRej= 7.89D-07 NBFU= 404 Berny optimization. local minimum Step number 6 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01764 0.02005 0.02116 0.02123 0.02183 0.02215 0.02258 0.02286 0.02288 0.02292 0.02301 0.02486 0.02506 0.02578 0.02802 0.02817 0.02872 0.02890 0.15428 0.15577 0.16001 0.16005 0.16013 0.17882 0.21936 0.22673 0.23227 0.24258 0.24755 0.25000 0.25000 0.25002 0.25337 0.27839 0.29760 0.32665 0.34277 0.35791 0.35810 0.35855 0.36175 0.41769 0.43574 0.44829 0.45719 0.47613 0.48117 0.48833 0.49913 0.50703 0.53927 0.56094 0.59819 0.62366 0.63334 0.63811 0.66941 -6.51639115e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.34212 3.30191 3.30220 2.65837 2.54824 1.91660 2.54323 2.48432 2.56719 2.47050 2.52159 2.50583 2.66320 2.65034 2.62286 2.62894 2.03697 2.63097 2.04614 2.63039 2.04822 2.04733 2.30261 2.01807 1.96250 1.99622 1.99701 1.95544 2.06179 2.16932 2.05208 2.09873 2.05897 2.12549 2.10501 2.08075 2.09743 2.12275 2.00494 2.15549 2.08945 2.08549 2.10824 2.11032 2.07466 2.09821 2.08402 2.08986 2.10931 2.03619 2.01785 2.22915 2.02720 2.02294 2.23305 -3.14037 0.00136 0.00070 -3.14075 -0.00028 3.14134 -3.14137 0.00025 -3.14157 -0.00001 -3.14156 -0.00004 3.14158 0.00002 3.14149 0.00002 -3.14154 -0.00007 -3.14159 0.00008 0.00000 -3.14155 3.14146 -0.00010 3.14155 -0.00009 0.00010 -3.14154 -3.14153 0.00005 0.00003 -3.14158 -0.00004 3.14157 -3.14158 0.00003 0.00004 -3.14157 -3.14154 0.00003 -0.00004 3.14158 3.14155 -0.00002 0.00001 0.00000 0.00001 0.00004 -0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00006 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00000 0.00000 -0.00004 0.00002 -0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00001 -0.00003 -0.00004 -0.00004 0.00001 -0.00002 -0.00008 -0.00004 -0.00003 -0.00007 -0.00001 -0.00007 -0.00002 -0.00002 0.00015 -0.00008 -0.00007 0.00002 0.00003 -0.00006 0.00006 0.00003 -0.00008 0.00007 -0.00015 0.00008 0.00001 -0.00000 -0.00000 0.00009 -0.00001 -0.00008 -0.00003 0.00003 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00008 0.00003 0.00006 0.00003 -0.00009 0.00005 -0.00000 -0.00003 0.00002 -0.00006 0.00005 0.00000 0.00008 0.00006 0.00010 0.00005 0.00002 0.00006 0.00001 0.00012 0.00003 0.00002 -0.00009 0.00002 0.00006 -0.00002 -0.00002 -0.00010 0.00003 -0.00007 0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00004 -0.00003 0.00003 -0.00003 -0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00004 0.00003 -0.00002 0.00002 -0.00001 0.00003 -0.00010 0.00007 0.00001 -0.00009 0.00008 -0.00010 -0.00011 -0.00004 -0.00005 0.00006 0.00002 -0.00000 -0.00004 -0.00002 0.00002 -0.00013 0.00004 0.00004 0.00000 0.00017 -0.00009 -0.00012 0.00014 0.00006 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00007 0.00009 0.00007 -0.00009 0.00002 0.00000 -0.00006 0.00003 -0.00009 0.00001 -0.00004 0.00009 0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00006 0.00001 0.00000 0.00006 -0.00006 -0.00000 -0.00000 0.00001 -0.00016 0.00009 -0.00005 -0.00004 0.00008 -0.00012 0.00004 -0.00000 0.00004 -0.00003 0.00012 -0.00004 -0.00008 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00012 0.00011 -0.00002 -0.00010 0.00013 -0.00010 -0.00010 -0.00004 -0.00004 0.00006 0.00002 0.00000 -0.00004 -0.00002 0.00002 -0.00015 0.00005 0.00004 0.00000 0.00019 -0.00010 -0.00013 0.00015 0.00008 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 3.34221 3.30198 3.30229 2.65844 2.54815 1.91662 2.54323 2.48425 2.56722 2.47040 2.52160 2.50579 2.66329 2.65037 2.62289 2.62895 2.03696 2.63096 2.04614 2.63045 2.04823 2.04733 2.30268 2.01801 1.96249 1.99622 1.99702 1.95528 2.06188 2.16927 2.05203 2.09881 2.05884 2.12553 2.10501 2.08078 2.09739 2.12287 2.00490 2.15541 2.08944 2.08550 2.10825 2.11036 2.07462 2.09820 2.08400 2.08987 2.10931 2.03619 2.01774 2.22926 2.02717 2.02283 2.23318 -3.14047 0.00126 0.00066 -3.14079 -0.00023 3.14135 -3.14137 0.00021 3.14159 0.00001 3.14147 0.00001 -3.14156 0.00002 -3.14150 -0.00007 3.14152 0.00009 -3.14152 -0.00005 0.00000 -3.14155 3.14147 -0.00009 3.14155 -0.00009 0.00009 -3.14155 -3.14153 0.00005 0.00002 -3.14158 -0.00004 3.14157 -3.14158 0.00003 0.00004 -3.14157 -3.14155 0.00003 -0.00003 3.14158 3.14155 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000015 0.000574 0.000142 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.733340e-08 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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 14 9 15 16 8 11 17 11 16 11 15 15 16 9 10 12 13 18 14 19 14 20 21 1.7686 1.7473 1.7474 1.4067 1.3485 1.0142 1.3458 1.3146 1.3585 1.3073 1.3344 1.326 1.4093 1.4025 1.388 1.3912 1.0779 1.3922 1.0828 1.3919 1.0839 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 11 11 11 15 4 4 9 1 1 8 8 8 13 4 4 5 9 9 14 10 10 14 12 12 13 2 2 6 3 3 5 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 17 17 16 15 16 9 10 10 8 12 12 13 18 18 5 6 6 14 19 19 14 20 20 13 21 21 6 7 7 5 7 7 131.93 115.6272 112.4429 114.3751 114.4204 112.0385 118.1319 124.2927 117.5754 120.2484 117.9701 121.7815 120.6082 119.2181 120.1737 121.6245 114.8747 123.5007 119.7168 119.4899 120.7933 120.9127 118.869 120.2184 119.4054 119.74 120.8545 116.6648 115.6143 127.7208 116.1498 115.9057 127.9445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 17 17 8 8 17 17 16 16 11 11 15 15 11 11 16 16 15 15 4 4 10 10 4 4 9 9 1 1 8 8 8 8 18 18 9 9 19 19 10 10 20 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 8 8 8 8 11 11 11 11 11 11 16 16 11 11 15 15 15 15 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 10 9 10 5 6 5 6 4 6 3 7 4 5 2 7 2 6 3 5 1 12 1 12 13 18 13 18 14 19 14 19 14 20 14 20 13 21 13 21 12 21 12 -179.9301 0.0781 0.04 -179.9518 -0.0163 179.9853 -179.9872 0.0144 180.0011 -0.0006 180.0019 -0.0024 -180.0006 0.0011 -180.0057 0.0014 180.0032 -0.0038 -179.9999 0.0044 0.0 -179.9978 179.9924 -0.0055 179.9976 -0.0053 0.0058 -179.9972 -179.9965 0.0031 0.0015 -179.999 -0.0022 179.9985 -179.9992 0.0015 0.0024 -179.9989 -179.9972 0.0016 -0.002 179.9993 179.9973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0194299994 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 0 270.4820999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21/rA:21nCl0Cl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.2638,2.1957,-.0008;3.7432,2.2914,-.0001;2.7677,-2.7732,-.001;-.7902,.6044,.0019;.9099,-.9901,.0008;1.3558,1.3249,.0013;3.1309,-.2177,-.0004;-1.9387,-.1865,.001;-3.1827,.4607,-.0004;-1.9378,-1.5822,.0015;.5101,.281,.0013;-4.3707,-.2476,-.0016;-3.1291,-2.2889,.0004;-4.3485,-1.6325,-.0013;2.6152,1.0008,.0005;2.2066,-1.1538,.0001;-.9411,1.6055,.0022;-1.0052,-2.1211,.0028;-5.3115,.2859,-.0028;-3.0925,-3.3701,.0007;-5.2774,-2.186,-.0022; 0.000000 7.007659 0.000000 7.814696 5.157696 0.000000 2.941218 4.837114 4.905865 0.000000 5.250614 4.335364 2.575100 2.330846 0.000000 4.700997 2.575578 4.334518 2.263761 2.357515 0.000000 6.835019 2.582749 2.581164 4.006429 2.351476 2.351756 0.000000 2.725896 6.198700 5.370469 1.394475 2.959809 3.624677 5.069756 0.000000 1.736895 7.163785 6.772444 2.396820 4.342158 4.620104 6.350010 1.402266 0.000000 4.003848 6.875900 4.853886 2.469454 2.908593 4.393064 5.249147 1.395735 2.392339 0.000000 4.231801 3.807186 3.798079 1.339906 1.332484 1.343501 2.667907 2.493012 3.697163 3.076279 0.000000 2.682350 8.501876 7.572036 3.680470 5.332549 5.938521 7.501701 2.432752 1.383112 2.774930 4.909318 0.000000 4.486644 8.258843 5.916728 3.720505 4.242771 5.759763 6.593829 2.416096 2.750142 1.385233 4.455177 2.389222 0.000000 3.978839 8.992876 7.207068 4.202965 5.297494 6.425355 7.612046 2.810315 2.395876 2.411244 5.221778 1.385000 1.384831 0.000000 5.999192 1.714068 3.777106 3.428391 2.621348 1.300385 1.323200 4.706124 5.823009 5.234618 2.224764 7.096557 6.619646 7.444911 0.000000 6.414436 3.772332 1.713850 3.474563 1.307022 2.620673 1.315518 4.256729 5.625995 4.166483 2.221959 6.639467 5.455189 6.572573 2.193015 0.000000 2.396522 4.734256 5.738325 1.012345 3.187951 2.314012 4.461578 2.050912 2.517017 3.339841 1.964709 3.898216 4.466979 4.700464 3.607328 4.185925 0.000000 4.871949 6.482076 3.828877 2.733988 2.224168 4.177244 4.553073 2.148078 3.377449 1.077070 2.840108 3.851808 2.130566 3.378803 4.780527 3.354333 3.727110 0.000000 2.800045 9.274122 8.638987 4.532484 6.350908 6.747797 8.457446 3.405697 2.135935 3.856408 5.821569 1.081556 3.375275 2.146510 7.958849 7.654745 4.565253 4.933337 0.000000 5.568431 8.875784 5.890564 4.593207 4.656620 6.467684 6.976309 3.386276 3.831856 2.128399 5.129270 3.373963 1.081794 2.144041 7.189069 5.743951 5.420787 2.432473 4.276722 0.000000 4.822192 10.070628 8.066500 5.284033 6.301806 7.505049 8.635609 3.891623 3.375270 3.393750 6.291316 2.139930 2.150689 1.081312 8.511642 7.554849 5.760067 4.272661 2.472139 2.485100 0.000000 C9H5Cl3N4 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 0 270.4820999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21/rA:21nCl0Cl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.1408,-2.2969,-.0008;-3.8665,-2.2278,-.0001;-2.7722,2.8124,-.001;.7054,-.648,.0019;-.9568,.9861,.0008;-1.457,-1.3178,.0013;-3.1954,.2662,-.0004;1.8721,.1157,.001;3.1006,-.5605,-.0004;1.904,1.5111,.0015;-.587,-.2941,.0012;4.3049,.1197,-.0016;3.1117,2.1896,.0004;4.3152,1.5046,-.0013;-2.7084,-.9641,.0004;-2.2493,1.1803,.0001;.8327,-1.6523,.0022;.9844,2.0718,.0028;5.2329,-.4359,-.0028;3.1005,3.2713,.0007;5.2569,2.0362,-.0022; 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0.000000 7.064130 0.000000 7.909540 5.224658 0.000000 2.977394 4.889113 4.961107 0.000000 5.310282 4.389883 2.608978 2.352186 0.000000 4.735821 2.610057 4.386419 2.281449 2.382221 0.000000 6.894273 2.617149 2.614694 4.038359 2.372864 2.371543 0.000000 2.761365 6.265804 5.441383 1.406747 2.995820 3.656933 5.119457 0.000000 1.768572 7.229308 6.850507 2.415496 4.384490 4.653560 6.403299 1.409305 0.000000 4.046916 6.951895 4.926313 2.483778 2.944660 4.431532 5.304705 1.402498 2.404806 0.000000 4.273203 3.856184 3.844427 1.348471 1.345818 1.358497 2.691481 2.516444 3.725494 3.101922 0.000000 2.712350 8.574401 7.657682 3.703860 5.380874 5.978345 7.562912 2.443973 1.387958 2.790273 4.943356 0.000000 4.531864 8.340443 5.995033 3.741307 4.284092 5.803695 6.656082 2.426778 2.763711 1.391175 4.486808 2.403924 0.000000 4.016629 9.071531 7.290673 4.225463 5.343364 6.468313 7.675488 2.820391 2.404287 2.421257 5.255444 1.392248 1.391942 0.000000 6.041304 1.747295 3.820718 3.450841 2.642683 1.307330 1.334367 4.744734 5.863475 5.279801 2.241233 7.144021 6.670828 7.495576 0.000000 6.473468 3.815835 1.747448 3.498375 1.314643 2.638993 1.326029 4.298819 5.673351 4.213871 2.236045 6.695139 5.509549 6.629308 2.206072 0.000000 2.422778 4.779230 5.793035 1.014220 3.209453 2.325886 4.490151 2.059553 2.531291 3.353265 1.972625 3.917274 4.486323 4.720102 3.625578 4.207768 0.000000 4.905776 6.545744 3.895679 2.730255 2.242727 4.200168 4.596930 2.145885 3.384951 1.077920 2.846911 3.868179 2.145861 3.395937 4.812142 3.391268 3.724535 0.000000 2.819356 9.341034 8.724804 4.554980 6.398823 6.784169 8.516268 3.416792 2.139725 3.872926 5.854213 1.082770 3.392367 2.157368 8.002981 7.709084 4.583238 4.950845 0.000000 5.615738 8.963325 5.970873 4.616050 4.698843 6.515700 7.043330 3.399840 3.847533 2.136858 5.163332 3.389691 1.083874 2.151958 7.245113 5.802677 5.442441 2.456326 4.295278 0.000000 4.858978 10.151743 8.152527 5.308626 6.349609 7.550231 8.702033 3.903786 3.385007 3.405503 6.327140 2.146765 2.158258 1.083400 8.564880 7.614648 5.781834 4.294095 2.484024 2.493094 0.000000 C9H5Cl3N4 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 0 270.4820999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21/rA:21nCl0Cl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.17,-2.3224,-.0011;-3.8939,-2.269,.0003;-2.8192,2.8439,-.001;.715,-.6377,.0009;-.969,1.0045,0;-1.4599,-1.3266,.0007;-3.2222,.2605,-.0003;1.8956,.1273,.0006;3.1291,-.5543,-.0003;1.9285,1.5294,.0014;-.5867,-.2859,.0005;4.3395,.1249,-.0006;3.1422,2.2094,.0011;4.3498,1.5171,.0001;-2.7192,-.9755,.0003;-2.2712,1.1846,-.0003;.8442,-1.6437,.0011;1.0004,2.0776,.0021;5.2656,-.4363,-.0013;3.1348,3.2933,.0017;5.2944,2.0476,-.0001; 0.5834245 0.2147282 0.1569596 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= 414 414 414 414 414 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= 406 RedAO= T EigKep= 3.24D-06 NBF= 406 NBsUse= 404 1.00D-06 EigRej= 8.38D-07 NBFU= 404 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= 414 414 414 414 414 MxSgAt= 21 MxSgA2= 21. 1 1.79269467e+00 3.72705097e-01 6.22526116e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.001439775 0.014345733 -0.000003588 0.011104856 0.012395717 0.000005325 0.005618319 -0.015670718 0.000003756 -0.002113930 0.004633095 0.000004695 -0.006181189 -0.009997458 0.000007093 -0.002603027 0.011848742 0.000008458 0.012881449 -0.002297972 0.000022778 -0.001111575 -0.001893839 -0.000000467 -0.001724907 -0.005458465 -0.000001341 0.003415940 -0.005248803 0.000007404 -0.003180779 0.000093886 0.000032452 -0.004859757 0.001856979 -0.000005360 0.000408533 -0.004955993 0.000002512 -0.004139535 -0.002452252 -0.000003204 -0.002203721 -0.000368306 -0.000028003 -0.002416265 0.002033867 -0.000047683 -0.000300330 0.001198551 -0.000004511 0.000818805 0.001264881 -0.000000929 -0.000607674 0.001001969 -0.000000179 -0.000015780 -0.001596905 0.000001094 -0.001349658 -0.000732710 -0.000000301 0.015670718 0.004766591 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1945.85000672649 -1945.85000816913 -0.000001442635 -1945.85000813276 0.000000036368 -1945.85000821660 -0.000000083842 -1945.85000822005 -0.000000003448 -1945.85000822042 -0.000000000373 -1945.85000822039 0.000000000032 -1945.85000822034 0.000000000050 -1945.85000822038 -0.000000000037 -1945.85000822 9 1.940291777267e+03 -7.234826532386e+03 2.028961539262e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324256923 LenY= 11324078398 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) PT5883.100S 2023-02-27T13:53:12.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl N N N N C C C C C C C C C H H H H H 0.255587 0.479225 0.453292 -0.117202 -0.044943 0.093798 0.046808 -0.554279 -0.069853 0.055199 -0.015731 -0.066504 -0.219626 -0.368712 -0.436475 -0.543497 0.329792 0.213779 0.178867 0.163809 0.166666 -0.00000 -101.57862 -101.57803 -101.57189 -14.38645 -14.35233 -14.35224 -14.35036 -10.33694 -10.33542 -10.32865 -10.25304 -10.25233 -10.19500 -10.18861 -10.18720 -10.18630 -9.49359 -9.49296 -9.48643 -7.25821 -7.25760 -7.25085 -7.24875 -7.24811 -7.24759 -7.24697 -7.24118 -7.24118 -1.08090 -1.00762 -0.96460 -0.93576 -0.89619 -0.86915 -0.86768 -0.85174 -0.77755 -0.75250 -0.70390 -0.68599 -0.63464 -0.63199 -0.60067 -0.57188 -0.54224 -0.51239 -0.50862 -0.49434 -0.47088 -0.46477 -0.45223 -0.44477 -0.44343 -0.41654 -0.41047 -0.40133 -0.38706 -0.37074 -0.35212 -0.35103 -0.34189 -0.34026 -0.33680 -0.32071 -0.31813 -0.31231 -0.30605 -0.26680 -0.24351 -0.07398 -0.06802 -0.03127 -0.01091 -0.00785 -0.00491 -0.00125 0.01103 0.01318 0.02189 0.03448 0.03834 0.03846 0.04654 0.05595 0.05856 0.06405 0.06587 0.07265 0.08153 0.08388 0.08449 0.09008 0.09050 0.09860 0.09923 0.10855 0.11592 0.11595 0.12171 0.12406 0.12437 0.13438 0.13719 0.13964 0.14936 0.15010 0.15439 0.15966 0.16581 0.16771 0.17571 0.17687 0.18383 0.18949 0.19590 0.19637 0.20080 0.20389 0.20543 0.20961 0.21366 0.21703 0.22104 0.22474 0.23122 0.23183 0.23332 0.23680 0.24035 0.25033 0.25322 0.25797 0.25960 0.26439 0.27114 0.27373 0.28178 0.29094 0.29586 0.29753 0.30243 0.31256 0.31611 0.31822 0.32759 0.32997 0.33871 0.35018 0.35878 0.36455 0.37249 0.38718 0.39672 0.40804 0.42756 0.43422 0.44430 0.45215 0.45290 0.45552 0.46252 0.46361 0.47567 0.49997 0.50559 0.52263 0.52560 0.53125 0.53926 0.54403 0.54457 0.56114 0.57331 0.58245 0.58304 0.58597 0.59640 0.60343 0.61542 0.63636 0.63932 0.65233 0.66561 0.67488 0.68901 0.70566 0.70834 0.71320 0.72917 0.73987 0.75538 0.77382 0.78294 0.79847 0.80234 0.81697 0.82070 0.82743 0.82838 0.82971 0.84074 0.84424 0.84975 0.85277 0.85542 0.85559 0.86343 0.86364 0.86708 0.88412 0.89274 0.89707 0.89797 0.90579 0.92062 0.92815 0.92961 0.94444 0.95506 0.95680 0.97362 0.97440 0.98785 0.99252 0.99765 1.00199 1.02027 1.03310 1.04319 1.06526 1.07237 1.08323 1.09707 1.10130 1.11708 1.13471 1.13969 1.16252 1.16584 1.18291 1.21822 1.22845 1.25653 1.26480 1.28033 1.30252 1.33082 1.33170 1.36437 1.36531 1.38901 1.39657 1.39721 1.45159 1.49991 1.50709 1.52733 1.53823 1.54359 1.54655 1.56125 1.58273 1.58990 1.62049 1.64446 1.65860 1.68881 1.69388 1.71226 1.72239 1.74131 1.75413 1.77740 1.82610 1.86318 1.87242 1.88640 1.88766 1.90562 1.91351 1.92557 1.94617 1.95530 1.96791 1.98489 1.99618 2.03106 2.05651 2.09469 2.12057 2.12952 2.15773 2.18624 2.20480 2.21075 2.23960 2.26583 2.27428 2.28215 2.31831 2.33180 2.33383 2.34352 2.38178 2.38331 2.39560 2.41692 2.43137 2.44977 2.46096 2.50985 2.54101 2.54542 2.54720 2.56803 2.59609 2.60290 2.64716 2.67483 2.69140 2.69809 2.72790 2.73500 2.75316 2.75371 2.75811 2.77663 2.78188 2.79893 2.80118 2.80584 2.82383 2.83376 2.84187 2.84794 2.86119 2.87671 2.88338 2.89243 2.92552 3.01849 3.06404 3.06537 3.17271 3.19012 3.24917 3.25653 3.29518 3.34573 3.36934 3.42525 3.49287 3.52879 3.56956 3.58286 3.59414 3.62973 3.68217 3.79210 3.87255 3.88205 3.89226 3.89896 3.93630 4.04065 4.08741 4.17326 4.32024 4.40089 4.42107 4.74249 4.83492 4.86878 4.90454 5.23006 5.29373 9.76286 9.78433 9.78794 23.55415 23.75235 23.82009 23.83543 23.89764 23.93496 24.02617 24.08207 24.17738 25.79972 25.81304 25.82505 26.05240 26.18422 26.19225 26.51500 26.65844 26.69684 35.50441 35.61012 35.65949 35.69663 215.75413 215.77800 215.78306 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 Cl Cl Cl N N N N C C C C C C C C C H H H H H 0.266682 0.488956 0.461226 -0.124292 -0.025070 0.100346 0.046924 -0.552224 -0.054742 0.064702 -0.051825 -0.094791 -0.228693 -0.372629 -0.433984 -0.558042 0.332981 0.215311 0.182100 0.167202 0.169860 -0.00000 1.94483731e+00 4.24715754e-01 7.49058574e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9433 1.0795 0.0019 5.0598 -112.7076 -111.6532 -114.2010 5.8643 -0.0027 0.0047 0.1463 1.2008 -1.3471 5.8643 -0.0027 0.0047 117.5013 12.7536 -0.0095 10.7654 17.4542 -0.0151 -20.0612 -6.1397 0.0098 0.0020 -5610.8636 -2028.0646 -127.9472 131.2406 -0.1896 10.3298 0.0370 -0.0173 -0.0164 -1265.8358 -1044.3243 -391.7648 0.0172 0.0431 -20.1950 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1945.8500082 2.473E-9 2.379E-5 -0.0883101,1.0898286,-1.0015185,4.3377111,0.0027476,-0.0025426 C01 [X(C9H5Cl3N4)] -1.9347166 -0.468666 0.000387 -0.000019455 0.000012463 -0.000000092 0.000007463 -0.000005781 0.000003557 0.000008581 -0.000006395 0.000002581 0.000082557 -0.000005889 -0.000005742 0.000039349 -0.000007138 0.000000636 0.000044051 0.000005417 0.000002781 0.000056097 -0.000032267 0.000007996 0.000005791 -0.000008625 0.000002628 -0.000017434 0.000009621 0.000000802 0.000016546 -0.000015630 -0.000001359 -0.000050336 -0.000016130 0.000008668 -0.000014549 -0.000010908 0.000000133 0.000016365 -0.000006993 0.000000247 -0.000030366 0.000019731 0.000000040 -0.000086000 -0.000004604 -0.000013521 -0.000044549 0.000066930 -0.000009201 -0.000003024 0.000005100 -0.000000359 -0.000010033 -0.000000884 -0.000000092 -0.000002960 0.000003190 0.000000134 0.000003445 -0.000001774 0.000000016 -0.000001535 0.000000567 0.000000145 270.4820999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21/rA:21nCl0Cl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.282,2.2274,-.0012;3.7814,2.3341,.0013;2.8227,-2.8019,-.0008;-.7894,.5988,.001;.9313,-1.0048,.0001;1.3694,1.3368,.0012;3.1671,-.21,.0003;-1.9523,-.1928,.0004;-3.201,.4607,-.0006;-1.9535,-1.5953,.001;.52,.2766,.0007;-4.3957,-.2457,-.0012;-3.1515,-2.3026,.0004;-4.3744,-1.6378,-.0007;2.6363,1.0143,.0009;2.2373,-1.1554,0;-.9414,1.6016,.0012;-1.0132,-2.1222,.0018;-5.3342,.2943,-.002;-3.1195,-3.386,.0009;-5.3068,-2.1896,-.0011; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization anilazine CONF1 octanol EM64L-G16RevC.01 57 C1[X(C9H5Cl3N4)] 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 0 270.4820999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21/rA:21nCl0Cl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.282,2.2274,-.0012;3.7814,2.3341,.0013;2.8227,-2.8019,-.0008;-.7894,.5988,.001;.9313,-1.0048,.0001;1.3694,1.3368,.0012;3.1671,-.21,.0003;-1.9523,-.1928,.0004;-3.201,.4607,-.0006;-1.9535,-1.5953,.001;.52,.2766,.0007;-4.3957,-.2457,-.0012;-3.1515,-2.3026,.0004;-4.3744,-1.6378,-.0007;2.6363,1.0143,.0009;2.2373,-1.1554,0;-.9414,1.6016,.0012;-1.0132,-2.1222,.0018;-5.3342,.2943,-.002;-3.1195,-3.386,.0009;-5.3068,-2.1896,-.0011; Optimization anilazine CONF1 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 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/M/anilazine/gaussian/octanol/CONF1/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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 13 14 9 15 16 8 11 17 11 16 11 15 15 16 9 10 12 13 18 14 19 14 20 21 1.7686 1.7473 1.7474 1.4067 1.3485 1.0142 1.3458 1.3146 1.3585 1.3073 1.3344 1.326 1.4093 1.4025 1.388 1.3912 1.0779 1.3922 1.0828 1.3919 1.0839 1.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 11 11 11 15 4 4 9 1 1 8 8 8 13 4 4 5 9 9 14 10 10 14 12 12 13 2 2 6 3 3 5 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 17 17 16 15 16 9 10 10 8 12 12 13 18 18 5 6 6 14 19 19 14 20 20 13 21 21 6 7 7 5 7 7 131.93 115.6272 112.4429 114.3751 114.4204 112.0385 118.1319 124.2927 117.5754 120.2484 117.9701 121.7815 120.6082 119.2181 120.1737 121.6245 114.8747 123.5007 119.7168 119.4899 120.7933 120.9127 118.869 120.2184 119.4054 119.74 120.8545 116.6648 115.6143 127.7208 116.1498 115.9057 127.9445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 17 17 8 8 17 17 16 16 11 11 15 15 11 11 16 16 15 15 4 4 10 10 4 4 9 9 1 1 8 8 8 8 18 18 9 9 19 19 10 10 20 20 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 8 8 8 8 11 11 11 11 11 11 16 16 11 11 15 15 15 15 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 10 9 10 5 6 5 6 4 6 3 7 4 5 2 7 2 6 3 5 1 12 1 12 13 18 13 18 14 19 14 19 14 20 14 20 13 21 13 21 12 21 12 21 -179.9301 0.0781 0.04 -179.9518 -0.0163 179.9853 -179.9872 0.0144 -179.9989 -0.0006 -179.9981 -0.0024 179.9994 0.0011 179.9943 0.0014 -179.9968 -0.0038 -179.9999 0.0044 0.0 -179.9978 179.9924 -0.0055 179.9976 -0.0053 0.0058 -179.9972 -179.9965 0.0031 0.0015 -179.999 -0.0022 179.9985 -179.9992 0.0015 0.0024 -179.9989 -179.9972 0.0016 -0.002 179.9993 179.9973 -0.0014 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00132 0.00697 0.01190 0.01388 0.01587 0.01745 0.01850 0.02001 0.02218 0.02350 0.02442 0.02553 0.02748 0.02797 0.02959 0.04764 0.07387 0.07585 0.10892 0.11571 0.12150 0.12294 0.13368 0.14924 0.16114 0.17316 0.17722 0.18776 0.19153 0.19788 0.21825 0.22423 0.23255 0.24671 0.25192 0.27259 0.27456 0.30519 0.33636 0.35595 0.35799 0.35975 0.36183 0.36479 0.37937 0.40613 0.44348 0.45305 0.46075 0.47301 0.48808 0.50412 0.51301 0.52949 0.55671 0.60757 0.65501 Angle between quadratic step and forces= 76.48 degrees. 1 2 0.00072120 0.00000029 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.34212 3.30191 3.30220 2.65837 2.54824 1.91660 2.54323 2.48432 2.56719 2.47050 2.52159 2.50583 2.66320 2.65034 2.62286 2.62894 2.03697 2.63097 2.04614 2.63039 2.04822 2.04733 2.30261 2.01807 1.96250 1.99622 1.99701 1.95544 2.06179 2.16932 2.05208 2.09873 2.05897 2.12549 2.10501 2.08075 2.09743 2.12275 2.00494 2.15549 2.08945 2.08549 2.10824 2.11032 2.07466 2.09821 2.08402 2.08986 2.10931 2.03619 2.01785 2.22915 2.02720 2.02294 2.23305 -3.14037 0.00136 0.00070 -3.14075 -0.00028 3.14134 -3.14137 0.00025 -3.14157 -0.00001 -3.14156 -0.00004 3.14158 0.00002 3.14149 0.00002 -3.14154 -0.00007 -3.14159 0.00008 0.00000 -3.14155 3.14146 -0.00010 3.14155 -0.00009 0.00010 -3.14154 -3.14153 0.00005 0.00003 -3.14158 -0.00004 3.14157 -3.14158 0.00003 0.00004 -3.14157 -3.14154 0.00003 -0.00004 3.14158 3.14155 -0.00002 0.00001 0.00000 0.00001 0.00004 -0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00006 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00000 0.00000 -0.00004 0.00002 -0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00006 0.00011 0.00009 -0.00010 0.00002 -0.00002 -0.00005 0.00008 -0.00012 0.00009 -0.00003 0.00009 0.00003 0.00004 0.00001 -0.00001 -0.00003 0.00001 0.00007 0.00001 0.00000 0.00007 -0.00007 -0.00001 -0.00000 0.00001 -0.00019 0.00007 -0.00005 -0.00002 0.00009 -0.00010 0.00001 -0.00001 0.00004 -0.00004 0.00014 -0.00006 -0.00008 0.00001 -0.00002 0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00015 0.00011 -0.00004 -0.00012 0.00015 -0.00119 -0.00132 -0.00066 -0.00079 0.00032 0.00029 -0.00020 -0.00022 -0.00001 0.00002 -0.00002 0.00005 -0.00000 -0.00003 0.00010 -0.00002 -0.00005 0.00007 -0.00002 -0.00009 0.00001 -0.00003 0.00013 0.00009 0.00003 0.00008 -0.00010 -0.00005 -0.00006 -0.00005 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00005 -0.00002 0.00004 0.00001 0.00005 0.00002 0.00004 0.00006 0.00011 0.00009 -0.00010 0.00002 -0.00002 -0.00005 0.00008 -0.00012 0.00009 -0.00003 0.00009 0.00003 0.00004 0.00001 -0.00001 -0.00003 0.00001 0.00007 0.00001 0.00000 0.00007 -0.00007 -0.00001 -0.00000 0.00001 -0.00019 0.00007 -0.00005 -0.00002 0.00009 -0.00010 0.00001 -0.00001 0.00004 -0.00004 0.00014 -0.00006 -0.00008 0.00001 -0.00002 0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00015 0.00011 -0.00004 -0.00012 0.00015 -0.00119 -0.00132 -0.00066 -0.00079 0.00032 0.00029 -0.00020 -0.00022 -0.00001 0.00002 -0.00002 0.00005 -0.00000 -0.00003 0.00010 -0.00002 -0.00005 0.00007 -0.00002 -0.00009 0.00001 -0.00003 0.00013 0.00009 0.00003 0.00008 -0.00010 -0.00005 -0.00006 -0.00005 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00005 -0.00002 0.00004 0.00001 0.00005 0.00002 3.34216 3.30197 3.30231 2.65846 2.54814 1.91662 2.54321 2.48426 2.56726 2.47037 2.52167 2.50580 2.66329 2.65036 2.62290 2.62895 2.03696 2.63094 2.04615 2.63046 2.04823 2.04733 2.30269 2.01801 1.96249 1.99622 1.99702 1.95525 2.06186 2.16927 2.05206 2.09882 2.05887 2.12550 2.10500 2.08079 2.09739 2.12289 2.00489 2.15541 2.08946 2.08547 2.10826 2.11035 2.07462 2.09822 2.08400 2.08987 2.10931 2.03622 2.01770 2.22926 2.02716 2.02282 2.23320 -3.14156 0.00005 0.00004 -3.14154 0.00004 -3.14156 -3.14156 0.00003 -3.14159 0.00001 -3.14158 0.00001 3.14158 -0.00001 -3.14159 0.00001 -3.14159 0.00001 3.14158 -0.00001 0.00001 -3.14158 3.14159 -0.00000 3.14158 -0.00002 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 0.00001 0.00000 -3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000015 0.003156 0.000721 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.962371e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 422 A 406 A 406 667 422 69 69 1319.7506476482 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 -0.0195151842 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.064130 0.000000 7.909540 5.224658 0.000000 2.977394 4.889113 4.961107 0.000000 5.310282 4.389883 2.608978 2.352186 0.000000 4.735821 2.610057 4.386419 2.281449 2.382221 0.000000 6.894273 2.617149 2.614694 4.038359 2.372864 2.371543 0.000000 2.761365 6.265804 5.441383 1.406747 2.995820 3.656933 5.119457 0.000000 1.768572 7.229308 6.850507 2.415496 4.384490 4.653560 6.403299 1.409305 0.000000 4.046916 6.951895 4.926313 2.483778 2.944660 4.431532 5.304705 1.402498 2.404806 0.000000 4.273203 3.856184 3.844427 1.348471 1.345818 1.358497 2.691481 2.516444 3.725494 3.101922 0.000000 2.712350 8.574401 7.657682 3.703860 5.380874 5.978345 7.562912 2.443973 1.387958 2.790273 4.943356 0.000000 4.531864 8.340443 5.995033 3.741307 4.284092 5.803695 6.656082 2.426778 2.763711 1.391175 4.486808 2.403924 0.000000 4.016629 9.071531 7.290673 4.225463 5.343364 6.468313 7.675488 2.820391 2.404287 2.421257 5.255444 1.392248 1.391942 0.000000 6.041304 1.747295 3.820718 3.450841 2.642683 1.307330 1.334367 4.744734 5.863475 5.279801 2.241233 7.144021 6.670828 7.495576 0.000000 6.473468 3.815835 1.747448 3.498375 1.314643 2.638993 1.326029 4.298819 5.673351 4.213871 2.236045 6.695139 5.509549 6.629308 2.206072 0.000000 2.422778 4.779230 5.793035 1.014220 3.209453 2.325886 4.490151 2.059553 2.531291 3.353265 1.972625 3.917274 4.486323 4.720102 3.625578 4.207768 0.000000 4.905776 6.545744 3.895679 2.730255 2.242727 4.200168 4.596930 2.145885 3.384951 1.077920 2.846911 3.868179 2.145861 3.395937 4.812142 3.391268 3.724535 0.000000 2.819356 9.341034 8.724804 4.554980 6.398823 6.784169 8.516268 3.416792 2.139725 3.872926 5.854213 1.082770 3.392367 2.157368 8.002981 7.709084 4.583238 4.950845 0.000000 5.615738 8.963325 5.970873 4.616050 4.698843 6.515700 7.043330 3.399840 3.847533 2.136858 5.163332 3.389691 1.083874 2.151958 7.245113 5.802677 5.442441 2.456326 4.295278 0.000000 4.858978 10.151743 8.152527 5.308626 6.349609 7.550231 8.702033 3.903786 3.385007 3.405503 6.327140 2.146765 2.158258 1.083400 8.564880 7.614648 5.781834 4.294095 2.484024 2.493094 0.000000 C9H5Cl3N4 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 0 270.4820999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21/rA:21nCl0Cl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.17,-2.3224,-.0011;-3.8939,-2.269,.0003;-2.8192,2.8439,-.001;.715,-.6377,.0009;-.969,1.0045,0;-1.4599,-1.3266,.0007;-3.2222,.2605,-.0003;1.8956,.1273,.0006;3.1291,-.5543,-.0003;1.9285,1.5294,.0014;-.5867,-.2859,.0005;4.3395,.1249,-.0006;3.1422,2.2094,.0011;4.3498,1.5171,.0001;-2.7192,-.9755,.0003;-2.2712,1.1846,-.0003;.8442,-1.6437,.0011;1.0004,2.0776,.0021;5.2656,-.4363,-.0013;3.1348,3.2933,.0017;5.2944,2.0476,-.0001; 0.5834245 0.2147282 0.1569596 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= 406 RedAO= T EigKep= 3.24D-06 NBF= 406 NBsUse= 404 1.00D-06 EigRej= 8.38D-07 NBFU= 404 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= 414 414 414 414 414 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1945.85000822041 -1945.85000822 1 1.940291777076e+03 -7.234826533262e+03 2.028961540329e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324256923 LenY= 11324078398 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. 6462 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3451011594. 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= 82621 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= 3.50D-14 1.52D-09 XBig12= 3.29D+02 1.29D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.50D-14 1.52D-09 XBig12= 5.13D+01 1.57D+00. 63 vectors produced by pass 2 Test12= 3.50D-14 1.52D-09 XBig12= 5.06D-01 8.70D-02. 63 vectors produced by pass 3 Test12= 3.50D-14 1.52D-09 XBig12= 7.94D-03 1.18D-02. 63 vectors produced by pass 4 Test12= 3.50D-14 1.52D-09 XBig12= 2.49D-05 5.93D-04. 63 vectors produced by pass 5 Test12= 3.50D-14 1.52D-09 XBig12= 5.75D-08 2.37D-05. 39 vectors produced by pass 6 Test12= 3.50D-14 1.52D-09 XBig12= 9.54D-11 9.89D-07. 4 vectors produced by pass 7 Test12= 3.50D-14 1.52D-09 XBig12= 1.25D-13 3.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 421 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.344 14.043 276.279 -0.007 0.013 114.719 363.302 10.251 326.246 -0.011 0.015 137.304 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7270.500S 2023-02-27T14:08:24.000 -101.57862 -101.57803 -101.57189 -14.38645 -14.35233 -14.35224 -14.35036 -10.33694 -10.33542 -10.32865 -10.25304 -10.25233 -10.19500 -10.18861 -10.18720 -10.18630 -9.49359 -9.49296 -9.48643 -7.25821 -7.25760 -7.25085 -7.24875 -7.24811 -7.24759 -7.24697 -7.24118 -7.24118 -1.08090 -1.00762 -0.96460 -0.93576 -0.89619 -0.86915 -0.86768 -0.85174 -0.77755 -0.75250 -0.70390 -0.68599 -0.63464 -0.63199 -0.60067 -0.57188 -0.54224 -0.51239 -0.50862 -0.49434 -0.47088 -0.46477 -0.45223 -0.44477 -0.44343 -0.41654 -0.41047 -0.40133 -0.38706 -0.37074 -0.35212 -0.35103 -0.34189 -0.34026 -0.33680 -0.32071 -0.31813 -0.31231 -0.30605 -0.26680 -0.24351 -0.07398 -0.06802 -0.03127 -0.01091 -0.00785 -0.00491 -0.00125 0.01103 0.01318 0.02189 0.03448 0.03834 0.03846 0.04654 0.05595 0.05856 0.06405 0.06587 0.07265 0.08153 0.08388 0.08449 0.09008 0.09050 0.09860 0.09923 0.10855 0.11592 0.11595 0.12171 0.12406 0.12437 0.13438 0.13719 0.13964 0.14936 0.15010 0.15439 0.15966 0.16581 0.16771 0.17571 0.17687 0.18383 0.18949 0.19590 0.19637 0.20080 0.20389 0.20543 0.20961 0.21366 0.21703 0.22104 0.22474 0.23122 0.23183 0.23332 0.23680 0.24035 0.25033 0.25322 0.25797 0.25960 0.26439 0.27114 0.27373 0.28178 0.29094 0.29586 0.29753 0.30243 0.31256 0.31611 0.31822 0.32759 0.32997 0.33871 0.35018 0.35878 0.36455 0.37249 0.38718 0.39672 0.40804 0.42756 0.43422 0.44430 0.45215 0.45290 0.45552 0.46252 0.46361 0.47567 0.49997 0.50559 0.52263 0.52560 0.53125 0.53926 0.54403 0.54457 0.56114 0.57331 0.58245 0.58304 0.58597 0.59640 0.60343 0.61542 0.63636 0.63932 0.65233 0.66561 0.67488 0.68901 0.70566 0.70834 0.71320 0.72917 0.73987 0.75538 0.77382 0.78294 0.79847 0.80234 0.81697 0.82070 0.82743 0.82838 0.82971 0.84074 0.84424 0.84975 0.85277 0.85542 0.85559 0.86343 0.86364 0.86708 0.88412 0.89274 0.89707 0.89797 0.90579 0.92062 0.92815 0.92961 0.94444 0.95506 0.95680 0.97362 0.97440 0.98785 0.99252 0.99765 1.00199 1.02027 1.03310 1.04319 1.06526 1.07237 1.08323 1.09707 1.10130 1.11708 1.13471 1.13969 1.16252 1.16584 1.18291 1.21822 1.22845 1.25653 1.26480 1.28033 1.30252 1.33082 1.33170 1.36437 1.36531 1.38901 1.39657 1.39721 1.45159 1.49991 1.50709 1.52733 1.53823 1.54359 1.54655 1.56125 1.58273 1.58990 1.62049 1.64446 1.65860 1.68881 1.69388 1.71226 1.72239 1.74131 1.75413 1.77740 1.82610 1.86318 1.87242 1.88640 1.88766 1.90562 1.91351 1.92557 1.94617 1.95530 1.96791 1.98489 1.99618 2.03106 2.05651 2.09469 2.12057 2.12952 2.15773 2.18624 2.20480 2.21075 2.23960 2.26583 2.27428 2.28215 2.31831 2.33180 2.33383 2.34352 2.38178 2.38331 2.39560 2.41692 2.43137 2.44977 2.46096 2.50985 2.54101 2.54542 2.54720 2.56803 2.59609 2.60290 2.64716 2.67483 2.69140 2.69809 2.72790 2.73500 2.75316 2.75371 2.75811 2.77663 2.78188 2.79893 2.80118 2.80584 2.82383 2.83376 2.84187 2.84794 2.86119 2.87671 2.88338 2.89243 2.92552 3.01849 3.06404 3.06537 3.17271 3.19012 3.24917 3.25653 3.29518 3.34573 3.36934 3.42525 3.49287 3.52879 3.56956 3.58286 3.59414 3.62973 3.68217 3.79210 3.87255 3.88205 3.89226 3.89896 3.93630 4.04065 4.08741 4.17326 4.32024 4.40089 4.42107 4.74249 4.83492 4.86878 4.90454 5.23006 5.29373 9.76286 9.78433 9.78794 23.55415 23.75235 23.82009 23.83543 23.89764 23.93496 24.02617 24.08207 24.17738 25.79972 25.81304 25.82505 26.05240 26.18422 26.19225 26.51500 26.65844 26.69684 35.50441 35.61012 35.65949 35.69663 215.75413 215.77800 215.78306 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 Cl Cl Cl N N N N C C C C C C C C C H H H H H 0.266682 0.488956 0.461226 -0.124292 -0.025070 0.100346 0.046924 -0.552224 -0.054742 0.064702 -0.051825 -0.094790 -0.228693 -0.372629 -0.433984 -0.558042 0.332981 0.215311 0.182100 0.167202 0.169860 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl N N N N C C C C C C C C C 0.266682 0.488956 0.461226 0.208689 -0.025070 0.100346 0.046924 -0.552224 -0.054742 0.280013 -0.051825 0.087310 -0.061491 -0.202769 -0.433984 -0.558042 0.00000 1.94483806e+00 4.24716043e-01 7.49053806e-04 3.40343779e+02 1.40432831e+01 2.76279358e+02 -7.31830033e-03 1.30534923e-02 1.14719424e+02 -9.2929 -0.0036 -0.0027 -0.0017 7.2014 7.8864 15.2854 40.6341 80.6745 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 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-0.000006987 0.000000247 -0.000030369 0.000019751 0.000000040 -0.000085993 -0.000004588 -0.000013521 -0.000044580 0.000066928 -0.000009200 -0.000003024 0.000005094 -0.000000359 -0.000010032 -0.000000885 -0.000000092 -0.000002955 0.000003189 0.000000134 0.000003446 -0.000001774 0.000000016 -0.000001531 0.000000568 0.000000146 270.4820999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21/rA:21nCl0Cl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.282,2.2274,-.0012;3.7814,2.3341,.0013;2.8227,-2.8019,-.0008;-.7894,.5988,.001;.9313,-1.0048,.0001;1.3694,1.3368,.0012;3.1671,-.21,.0003;-1.9523,-.1928,.0004;-3.201,.4607,-.0006;-1.9535,-1.5953,.001;.52,.2766,.0007;-4.3957,-.2457,-.0012;-3.1515,-2.3026,.0004;-4.3744,-1.6378,-.0007;2.6363,1.0143,.0009;2.2373,-1.1554,0;-.9414,1.6016,.0012;-1.0132,-2.1222,.0018;-5.3342,.2943,-.002;-3.1195,-3.386,.0009;-5.3068,-2.1896,-.0011; Gaussian 16 27-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(C9H5Cl3N4)] 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 0 270.4820999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21/rA:21nCl0Cl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.282,2.2274,-.0012;3.7814,2.3341,.0013;2.8227,-2.8019,-.0008;-.7894,.5988,.001;.9313,-1.0048,.0001;1.3694,1.3368,.0012;3.1671,-.21,.0003;-1.9523,-.1928,.0004;-3.201,.4607,-.0006;-1.9535,-1.5953,.001;.52,.2766,.0007;-4.3957,-.2457,-.0012;-3.1515,-2.3026,.0004;-4.3744,-1.6378,-.0007;2.6363,1.0143,.0009;2.2373,-1.1554,0;-.9414,1.6016,.0012;-1.0132,-2.1222,.0018;-5.3342,.2943,-.002;-3.1195,-3.386,.0009;-5.3068,-2.1896,-.0011; oldchk=/home/apulgar/almacen/pesticidas/M/anilazine/gaussian/octanol/CONF1/opt- #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 anilazine CONF1 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 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 422 A 406 A 406 667 422 69 69 1319.7506476482 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 -0.0195151842 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.064130 0.000000 7.909540 5.224658 0.000000 2.977394 4.889113 4.961107 0.000000 5.310282 4.389883 2.608978 2.352186 0.000000 4.735821 2.610057 4.386419 2.281449 2.382221 0.000000 6.894273 2.617149 2.614694 4.038359 2.372864 2.371543 0.000000 2.761365 6.265804 5.441383 1.406747 2.995820 3.656933 5.119457 0.000000 1.768572 7.229308 6.850507 2.415496 4.384490 4.653560 6.403299 1.409305 0.000000 4.046916 6.951895 4.926313 2.483778 2.944660 4.431532 5.304705 1.402498 2.404806 0.000000 4.273203 3.856184 3.844427 1.348471 1.345818 1.358497 2.691481 2.516444 3.725494 3.101922 0.000000 2.712350 8.574401 7.657682 3.703860 5.380874 5.978345 7.562912 2.443973 1.387958 2.790273 4.943356 0.000000 4.531864 8.340443 5.995033 3.741307 4.284092 5.803695 6.656082 2.426778 2.763711 1.391175 4.486808 2.403924 0.000000 4.016629 9.071531 7.290673 4.225463 5.343364 6.468313 7.675488 2.820391 2.404287 2.421257 5.255444 1.392248 1.391942 0.000000 6.041304 1.747295 3.820718 3.450841 2.642683 1.307330 1.334367 4.744734 5.863475 5.279801 2.241233 7.144021 6.670828 7.495576 0.000000 6.473468 3.815835 1.747448 3.498375 1.314643 2.638993 1.326029 4.298819 5.673351 4.213871 2.236045 6.695139 5.509549 6.629308 2.206072 0.000000 2.422778 4.779230 5.793035 1.014220 3.209453 2.325886 4.490151 2.059553 2.531291 3.353265 1.972625 3.917274 4.486323 4.720102 3.625578 4.207768 0.000000 4.905776 6.545744 3.895679 2.730255 2.242727 4.200168 4.596930 2.145885 3.384951 1.077920 2.846911 3.868179 2.145861 3.395937 4.812142 3.391268 3.724535 0.000000 2.819356 9.341034 8.724804 4.554980 6.398823 6.784169 8.516268 3.416792 2.139725 3.872926 5.854213 1.082770 3.392367 2.157368 8.002981 7.709084 4.583238 4.950845 0.000000 5.615738 8.963325 5.970873 4.616050 4.698843 6.515700 7.043330 3.399840 3.847533 2.136858 5.163332 3.389691 1.083874 2.151958 7.245113 5.802677 5.442441 2.456326 4.295278 0.000000 4.858978 10.151743 8.152527 5.308626 6.349609 7.550231 8.702033 3.903786 3.385007 3.405503 6.327140 2.146765 2.158258 1.083400 8.564880 7.614648 5.781834 4.294095 2.484024 2.493094 0.000000 C9H5Cl3N4 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 0 270.4820999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21/rA:21nCl0Cl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.17,-2.3224,-.0011;-3.8939,-2.269,.0003;-2.8192,2.8439,-.001;.715,-.6377,.0009;-.969,1.0045,0;-1.4599,-1.3266,.0007;-3.2222,.2605,-.0003;1.8956,.1273,.0006;3.1291,-.5543,-.0003;1.9285,1.5294,.0014;-.5867,-.2859,.0005;4.3395,.1249,-.0006;3.1422,2.2094,.0011;4.3498,1.5171,.0001;-2.7192,-.9755,.0003;-2.2712,1.1846,-.0003;.8442,-1.6437,.0011;1.0004,2.0776,.0021;5.2656,-.4363,-.0013;3.1348,3.2933,.0017;5.2944,2.0476,-.0001; 0.5834245 0.2147282 0.1569596 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= 406 RedAO= T EigKep= 3.24D-06 NBF= 406 NBsUse= 404 1.00D-06 EigRej= 8.38D-07 NBFU= 404 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= 414 414 414 414 414 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1945.85000822040 -1945.85000822 1 1.940291777063e+03 -7.234826532379e+03 2.028961539459e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324256923 LenY= 11324078398 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. PT119.100S 2023-02-27T14:08:40.000 -101.57862 -101.57803 -101.57189 -14.38645 -14.35233 -14.35224 -14.35036 -10.33694 -10.33542 -10.32865 -10.25304 -10.25233 -10.19500 -10.18861 -10.18720 -10.18630 -9.49359 -9.49296 -9.48643 -7.25821 -7.25760 -7.25085 -7.24875 -7.24811 -7.24758 -7.24697 -7.24118 -7.24118 -1.08090 -1.00762 -0.96460 -0.93576 -0.89619 -0.86915 -0.86768 -0.85174 -0.77755 -0.75250 -0.70390 -0.68599 -0.63464 -0.63199 -0.60067 -0.57188 -0.54224 -0.51239 -0.50862 -0.49434 -0.47088 -0.46477 -0.45223 -0.44477 -0.44343 -0.41654 -0.41047 -0.40133 -0.38706 -0.37074 -0.35212 -0.35103 -0.34189 -0.34026 -0.33680 -0.32071 -0.31813 -0.31231 -0.30605 -0.26680 -0.24351 -0.07398 -0.06802 -0.03127 -0.01091 -0.00785 -0.00491 -0.00125 0.01103 0.01318 0.02189 0.03448 0.03834 0.03846 0.04654 0.05595 0.05856 0.06405 0.06587 0.07265 0.08153 0.08388 0.08449 0.09008 0.09050 0.09860 0.09923 0.10855 0.11592 0.11595 0.12171 0.12406 0.12437 0.13438 0.13719 0.13964 0.14936 0.15010 0.15439 0.15966 0.16581 0.16771 0.17571 0.17687 0.18383 0.18949 0.19590 0.19637 0.20080 0.20389 0.20543 0.20961 0.21366 0.21703 0.22104 0.22474 0.23122 0.23183 0.23332 0.23680 0.24035 0.25033 0.25322 0.25797 0.25960 0.26439 0.27114 0.27373 0.28178 0.29094 0.29586 0.29753 0.30243 0.31256 0.31611 0.31822 0.32759 0.32997 0.33871 0.35018 0.35878 0.36455 0.37249 0.38718 0.39672 0.40804 0.42756 0.43422 0.44430 0.45215 0.45290 0.45552 0.46252 0.46361 0.47567 0.49997 0.50559 0.52263 0.52560 0.53125 0.53926 0.54403 0.54457 0.56114 0.57331 0.58245 0.58304 0.58597 0.59640 0.60343 0.61542 0.63636 0.63932 0.65233 0.66561 0.67488 0.68901 0.70566 0.70834 0.71320 0.72917 0.73987 0.75538 0.77382 0.78294 0.79847 0.80234 0.81697 0.82070 0.82743 0.82838 0.82971 0.84074 0.84424 0.84975 0.85277 0.85542 0.85559 0.86343 0.86364 0.86708 0.88412 0.89274 0.89707 0.89797 0.90579 0.92062 0.92815 0.92961 0.94444 0.95506 0.95680 0.97362 0.97440 0.98785 0.99252 0.99765 1.00199 1.02027 1.03310 1.04319 1.06526 1.07237 1.08323 1.09707 1.10130 1.11708 1.13471 1.13969 1.16252 1.16584 1.18291 1.21822 1.22845 1.25653 1.26480 1.28033 1.30252 1.33082 1.33170 1.36437 1.36531 1.38901 1.39657 1.39721 1.45159 1.49991 1.50709 1.52733 1.53823 1.54359 1.54655 1.56125 1.58273 1.58990 1.62049 1.64446 1.65860 1.68881 1.69388 1.71226 1.72239 1.74131 1.75413 1.77740 1.82610 1.86318 1.87242 1.88640 1.88766 1.90562 1.91351 1.92557 1.94617 1.95530 1.96791 1.98489 1.99618 2.03106 2.05651 2.09469 2.12057 2.12952 2.15773 2.18624 2.20480 2.21075 2.23960 2.26583 2.27428 2.28215 2.31831 2.33180 2.33383 2.34352 2.38178 2.38331 2.39560 2.41692 2.43137 2.44977 2.46096 2.50985 2.54101 2.54542 2.54720 2.56803 2.59609 2.60290 2.64716 2.67483 2.69140 2.69809 2.72790 2.73500 2.75316 2.75371 2.75811 2.77663 2.78188 2.79893 2.80118 2.80584 2.82383 2.83376 2.84187 2.84794 2.86119 2.87671 2.88338 2.89243 2.92552 3.01849 3.06404 3.06537 3.17271 3.19012 3.24917 3.25653 3.29518 3.34573 3.36934 3.42525 3.49287 3.52879 3.56956 3.58286 3.59414 3.62973 3.68217 3.79210 3.87255 3.88205 3.89226 3.89896 3.93630 4.04065 4.08741 4.17326 4.32024 4.40089 4.42107 4.74249 4.83492 4.86878 4.90454 5.23006 5.29373 9.76286 9.78433 9.78794 23.55415 23.75235 23.82009 23.83543 23.89764 23.93496 24.02617 24.08207 24.17738 25.79972 25.81304 25.82505 26.05240 26.18422 26.19225 26.51500 26.65844 26.69684 35.50441 35.61012 35.65949 35.69663 215.75413 215.77800 215.78306 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 Cl Cl Cl N N N N C C C C C C C C C H H H H H 0.266682 0.488956 0.461226 -0.124292 -0.025070 0.100346 0.046924 -0.552224 -0.054742 0.064702 -0.051825 -0.094791 -0.228693 -0.372629 -0.433983 -0.558042 0.332981 0.215311 0.182100 0.167202 0.169860 0.00000 4.9433 1.0795 0.0019 5.0598 -112.7076 -111.6532 -114.2010 5.8643 -0.0027 0.0047 0.1463 1.2008 -1.3471 5.8643 -0.0027 0.0047 117.5013 12.7536 -0.0095 10.7654 17.4542 -0.0151 -20.0612 -6.1397 0.0098 0.0020 -5610.8636 -2028.0646 -127.9472 131.2405 -0.1896 10.3297 0.0370 -0.0173 -0.0164 -1265.8358 -1044.3243 -391.7648 0.0172 0.0431 -20.1950 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-02-27T00:00:00.000 0 Wavefunction anilazine CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1945.8500082 RMSD=3.389e-09 Dipole=-1.9347162,-0.4686658,0.000387 Quadrupole=-0.0883103,1.089829,-1.0015187,4.3377108,0.0027476,-0.0025426 PG=C01 [X(C9H5Cl3N4)] 0 -3.281951413 2.22741461 -0.0011719164 0 3.7813733326 2.3340617305 0.0013346171 0 2.822710718 -2.8018912102 -0.0008290615 0 -0.7894467363 0.598828718 0.0009858711 0 0.9313175646 -1.0048387718 0.0001409106 0 1.3693637081 1.3367617875 0.0011797437 0 3.1670896732 -0.2099752 0.0003226858 0 -1.9523387576 -0.1927640461 0.0004269578 0 -3.2009894421 0.4606967288 -0.0006066524 0 -1.9535431352 -1.5952617431 0.0009968542 0 0.5199509662 0.276568016 0.0007412421 0 -4.3957379339 -0.2457051197 -0.0011667638 0 -3.1514915611 -2.302571241 0.0004272005 0 -4.374425744 -1.6377897018 -0.0006736858 0 2.6362948468 1.0142758069 0.0009498337 0 2.2373088761 -1.1554165599 -0.0000033928 0 -0.941394983 1.601602245 0.0012325018 0 -1.0132219519 -2.1222401238 0.0018360626 0 -5.334234815 0.2943077255 -0.0019758622 0 -3.1195252388 -3.3859734298 0.0008658887 0 -5.3067882515 -2.1895642394 -0.0011285633 Gaussian 16 27-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(C9H5Cl3N4)] 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 0 270.4820999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21/rA:21nCl0Cl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.282,2.2274,-.0012;3.7814,2.3341,.0013;2.8227,-2.8019,-.0008;-.7894,.5988,.001;.9313,-1.0048,.0001;1.3694,1.3368,.0012;3.1671,-.21,.0003;-1.9523,-.1928,.0004;-3.201,.4607,-.0006;-1.9535,-1.5953,.001;.52,.2766,.0007;-4.3957,-.2457,-.0012;-3.1515,-2.3026,.0004;-4.3744,-1.6378,-.0007;2.6363,1.0143,.0009;2.2373,-1.1554,0;-.9414,1.6016,.0012;-1.0132,-2.1222,.0018;-5.3342,.2943,-.002;-3.1195,-3.386,.0009;-5.3068,-2.1896,-.0011; oldchk=/home/apulgar/almacen/pesticidas/M/anilazine/gaussian/octanol/CONF1/opt- #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 anilazine CONF1 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 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 422 A 406 A 406 667 422 69 69 1319.7506476482 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 -0.0195151842 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.064130 0.000000 7.909540 5.224658 0.000000 2.977394 4.889113 4.961107 0.000000 5.310282 4.389883 2.608978 2.352186 0.000000 4.735821 2.610057 4.386419 2.281449 2.382221 0.000000 6.894273 2.617149 2.614694 4.038359 2.372864 2.371543 0.000000 2.761365 6.265804 5.441383 1.406747 2.995820 3.656933 5.119457 0.000000 1.768572 7.229308 6.850507 2.415496 4.384490 4.653560 6.403299 1.409305 0.000000 4.046916 6.951895 4.926313 2.483778 2.944660 4.431532 5.304705 1.402498 2.404806 0.000000 4.273203 3.856184 3.844427 1.348471 1.345818 1.358497 2.691481 2.516444 3.725494 3.101922 0.000000 2.712350 8.574401 7.657682 3.703860 5.380874 5.978345 7.562912 2.443973 1.387958 2.790273 4.943356 0.000000 4.531864 8.340443 5.995033 3.741307 4.284092 5.803695 6.656082 2.426778 2.763711 1.391175 4.486808 2.403924 0.000000 4.016629 9.071531 7.290673 4.225463 5.343364 6.468313 7.675488 2.820391 2.404287 2.421257 5.255444 1.392248 1.391942 0.000000 6.041304 1.747295 3.820718 3.450841 2.642683 1.307330 1.334367 4.744734 5.863475 5.279801 2.241233 7.144021 6.670828 7.495576 0.000000 6.473468 3.815835 1.747448 3.498375 1.314643 2.638993 1.326029 4.298819 5.673351 4.213871 2.236045 6.695139 5.509549 6.629308 2.206072 0.000000 2.422778 4.779230 5.793035 1.014220 3.209453 2.325886 4.490151 2.059553 2.531291 3.353265 1.972625 3.917274 4.486323 4.720102 3.625578 4.207768 0.000000 4.905776 6.545744 3.895679 2.730255 2.242727 4.200168 4.596930 2.145885 3.384951 1.077920 2.846911 3.868179 2.145861 3.395937 4.812142 3.391268 3.724535 0.000000 2.819356 9.341034 8.724804 4.554980 6.398823 6.784169 8.516268 3.416792 2.139725 3.872926 5.854213 1.082770 3.392367 2.157368 8.002981 7.709084 4.583238 4.950845 0.000000 5.615738 8.963325 5.970873 4.616050 4.698843 6.515700 7.043330 3.399840 3.847533 2.136858 5.163332 3.389691 1.083874 2.151958 7.245113 5.802677 5.442441 2.456326 4.295278 0.000000 4.858978 10.151743 8.152527 5.308626 6.349609 7.550231 8.702033 3.903786 3.385007 3.405503 6.327140 2.146765 2.158258 1.083400 8.564880 7.614648 5.781834 4.294095 2.484024 2.493094 0.000000 C9H5Cl3N4 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 0 270.4820999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21/rA:21nCl0Cl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.17,-2.3224,-.0011;-3.8939,-2.269,.0003;-2.8192,2.8439,-.001;.715,-.6377,.0009;-.969,1.0045,0;-1.4599,-1.3266,.0007;-3.2222,.2605,-.0003;1.8956,.1273,.0006;3.1291,-.5543,-.0003;1.9285,1.5294,.0014;-.5867,-.2859,.0005;4.3395,.1249,-.0006;3.1422,2.2094,.0011;4.3498,1.5171,.0001;-2.7192,-.9755,.0003;-2.2712,1.1846,-.0003;.8442,-1.6437,.0011;1.0004,2.0776,.0021;5.2656,-.4363,-.0013;3.1348,3.2933,.0017;5.2944,2.0476,-.0001; 0.5834245 0.2147282 0.1569596 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= 406 RedAO= T EigKep= 3.24D-06 NBF= 406 NBsUse= 404 1.00D-06 EigRej= 8.38D-07 NBFU= 404 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= 414 414 414 414 414 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1945.85000822040 -1945.85000822 1 1.940291777063e+03 -7.234826532379e+03 2.028961539459e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324256923 LenY= 11324078398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9277 315.67 0.0118 0.000 69 70 0.70097 -1945.70566816 2 Singlet-A 4.2898 289.02 0.7325 0.000 69 71 0.69973 3 Singlet-A 4.6494 266.67 0.0220 0.000 68 70 -0.33217 68 71 0.51834 69 72 -0.33264 4 Singlet-A 4.7259 262.35 0.0410 0.000 68 70 0.62087 68 71 0.28741 69 72 -0.15512 5 Singlet-A 4.9792 249.00 0.0025 0.000 67 70 0.69603 6 Singlet-A 5.1220 242.06 0.0034 0.000 66 70 0.66294 66 71 0.12970 67 71 0.16666 7 Singlet-A 5.2557 235.90 0.1231 0.000 68 71 0.37647 68 74 0.20588 69 72 0.55149 8 Singlet-A 5.2752 235.03 0.0007 0.000 66 70 -0.18541 67 71 0.66995 9 Singlet-A 5.4777 226.35 0.0040 0.000 66 70 -0.11010 66 71 0.67805 66 74 0.10388 10 Singlet-A 5.5552 223.19 0.0001 0.000 69 73 0.27165 69 75 0.60221 69 76 0.19425 PT3587S 2023-02-27T14:16:11.000 -101.57862 -101.57803 -101.57189 -14.38645 -14.35233 -14.35224 -14.35036 -10.33694 -10.33542 -10.32865 -10.25304 -10.25233 -10.19500 -10.18861 -10.18720 -10.18630 -9.49359 -9.49296 -9.48643 -7.25821 -7.25760 -7.25085 -7.24875 -7.24811 -7.24758 -7.24697 -7.24118 -7.24118 -1.08090 -1.00762 -0.96460 -0.93576 -0.89619 -0.86915 -0.86768 -0.85174 -0.77755 -0.75250 -0.70390 -0.68599 -0.63464 -0.63199 -0.60067 -0.57188 -0.54224 -0.51239 -0.50862 -0.49434 -0.47088 -0.46477 -0.45223 -0.44477 -0.44343 -0.41654 -0.41047 -0.40133 -0.38706 -0.37074 -0.35212 -0.35103 -0.34189 -0.34026 -0.33680 -0.32071 -0.31813 -0.31231 -0.30605 -0.26680 -0.24351 -0.07398 -0.06802 -0.03127 -0.01091 -0.00785 -0.00491 -0.00125 0.01103 0.01318 0.02189 0.03448 0.03834 0.03846 0.04654 0.05595 0.05856 0.06405 0.06587 0.07265 0.08153 0.08388 0.08449 0.09008 0.09050 0.09860 0.09923 0.10855 0.11592 0.11595 0.12171 0.12406 0.12437 0.13438 0.13719 0.13964 0.14936 0.15010 0.15439 0.15966 0.16581 0.16771 0.17571 0.17687 0.18383 0.18949 0.19590 0.19637 0.20080 0.20389 0.20543 0.20961 0.21366 0.21703 0.22104 0.22474 0.23122 0.23183 0.23332 0.23680 0.24035 0.25033 0.25322 0.25797 0.25960 0.26439 0.27114 0.27373 0.28178 0.29094 0.29586 0.29753 0.30243 0.31256 0.31611 0.31822 0.32759 0.32997 0.33871 0.35018 0.35878 0.36455 0.37249 0.38718 0.39672 0.40804 0.42756 0.43422 0.44430 0.45215 0.45290 0.45552 0.46252 0.46361 0.47567 0.49997 0.50559 0.52263 0.52560 0.53125 0.53926 0.54403 0.54457 0.56114 0.57331 0.58245 0.58304 0.58597 0.59640 0.60343 0.61542 0.63636 0.63932 0.65233 0.66561 0.67488 0.68901 0.70566 0.70834 0.71320 0.72917 0.73987 0.75538 0.77382 0.78294 0.79847 0.80234 0.81697 0.82070 0.82743 0.82838 0.82971 0.84074 0.84424 0.84975 0.85277 0.85542 0.85559 0.86343 0.86364 0.86708 0.88412 0.89274 0.89707 0.89797 0.90579 0.92062 0.92815 0.92961 0.94444 0.95506 0.95680 0.97362 0.97440 0.98785 0.99252 0.99765 1.00199 1.02027 1.03310 1.04319 1.06526 1.07237 1.08323 1.09707 1.10130 1.11708 1.13471 1.13969 1.16252 1.16584 1.18291 1.21822 1.22845 1.25653 1.26480 1.28033 1.30252 1.33082 1.33170 1.36437 1.36531 1.38901 1.39657 1.39721 1.45159 1.49991 1.50709 1.52733 1.53823 1.54359 1.54655 1.56125 1.58273 1.58990 1.62049 1.64446 1.65860 1.68881 1.69388 1.71226 1.72239 1.74131 1.75413 1.77740 1.82610 1.86318 1.87242 1.88640 1.88766 1.90562 1.91351 1.92557 1.94617 1.95530 1.96791 1.98489 1.99618 2.03106 2.05651 2.09469 2.12057 2.12952 2.15773 2.18624 2.20480 2.21075 2.23960 2.26583 2.27428 2.28215 2.31831 2.33180 2.33383 2.34352 2.38178 2.38331 2.39560 2.41692 2.43137 2.44977 2.46096 2.50985 2.54101 2.54542 2.54720 2.56803 2.59609 2.60290 2.64716 2.67483 2.69140 2.69809 2.72790 2.73500 2.75316 2.75371 2.75811 2.77663 2.78188 2.79893 2.80118 2.80584 2.82383 2.83376 2.84187 2.84794 2.86119 2.87671 2.88338 2.89243 2.92552 3.01849 3.06404 3.06537 3.17271 3.19012 3.24917 3.25653 3.29518 3.34573 3.36934 3.42525 3.49287 3.52879 3.56956 3.58286 3.59414 3.62973 3.68217 3.79210 3.87255 3.88205 3.89226 3.89896 3.93630 4.04065 4.08741 4.17326 4.32024 4.40089 4.42107 4.74249 4.83492 4.86878 4.90454 5.23006 5.29373 9.76286 9.78433 9.78794 23.55415 23.75235 23.82009 23.83543 23.89764 23.93496 24.02617 24.08207 24.17738 25.79972 25.81304 25.82505 26.05240 26.18422 26.19225 26.51500 26.65844 26.69684 35.50441 35.61012 35.65949 35.69663 215.75413 215.77800 215.78306 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 Cl Cl Cl N N N N C C C C C C C C C H H H H H 0.266682 0.488956 0.461226 -0.124292 -0.025070 0.100346 0.046924 -0.552224 -0.054742 0.064702 -0.051825 -0.094791 -0.228693 -0.372629 -0.433983 -0.558042 0.332981 0.215311 0.182100 0.167202 0.169860 -0.00000 4.9433 1.0795 0.0019 5.0598 -112.7076 -111.6532 -114.2010 5.8643 -0.0027 0.0047 0.1463 1.2008 -1.3471 5.8643 -0.0027 0.0047 117.5013 12.7536 -0.0095 10.7654 17.4542 -0.0151 -20.0612 -6.1397 0.0098 0.0020 -5610.8636 -2028.0646 -127.9472 131.2405 -0.1896 10.3297 0.0370 -0.0173 -0.0164 -1265.8358 -1044.3243 -391.7648 0.0172 0.0431 -20.1950 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-02-27T00:00:00.000 0 Electronic spectrum anilazine CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1945.8500082 RMSD=3.323e-09 PG=C01 [X(C9H5Cl3N4)] 0 -3.281951413 2.22741461 -0.0011719164 0 3.7813733326 2.3340617305 0.0013346171 0 2.822710718 -2.8018912102 -0.0008290615 0 -0.7894467363 0.598828718 0.0009858711 0 0.9313175646 -1.0048387718 0.0001409106 0 1.3693637081 1.3367617875 0.0011797437 0 3.1670896732 -0.2099752 0.0003226858 0 -1.9523387576 -0.1927640461 0.0004269578 0 -3.2009894421 0.4606967288 -0.0006066524 0 -1.9535431352 -1.5952617431 0.0009968542 0 0.5199509662 0.276568016 0.0007412421 0 -4.3957379339 -0.2457051197 -0.0011667638 0 -3.1514915611 -2.302571241 0.0004272005 0 -4.374425744 -1.6377897018 -0.0006736858 0 2.6362948468 1.0142758069 0.0009498337 0 2.2373088761 -1.1554165599 -0.0000033928 0 -0.941394983 1.601602245 0.0012325018 0 -1.0132219519 -2.1222401238 0.0018360626 0 -5.334234815 0.2943077255 -0.0019758622 0 -3.1195252388 -3.3859734298 0.0008658887 0 -5.3067882515 -2.1895642394 -0.0011285633 Gaussian 16 27-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(C9H5Cl3N4)] 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 0 270.4820999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21/rA:21nCl0Cl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.282,2.2274,-.0012;3.7814,2.3341,.0013;2.8227,-2.8019,-.0008;-.7894,.5988,.001;.9313,-1.0048,.0001;1.3694,1.3368,.0012;3.1671,-.21,.0003;-1.9523,-.1928,.0004;-3.201,.4607,-.0006;-1.9535,-1.5953,.001;.52,.2766,.0007;-4.3957,-.2457,-.0012;-3.1515,-2.3026,.0004;-4.3744,-1.6378,-.0007;2.6363,1.0143,.0009;2.2373,-1.1554,0;-.9414,1.6016,.0012;-1.0132,-2.1222,.0018;-5.3342,.2943,-.002;-3.1195,-3.386,.0009;-5.3068,-2.1896,-.0011; oldchk=/home/apulgar/almacen/pesticidas/M/anilazine/gaussian/octanol/CONF1/opt- #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 anilazine CONF1 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 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 14.2400000 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 789 A 693 A 693 1034 789 69 69 1319.7506476482 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 -0.0195151842 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.064130 0.000000 7.909540 5.224658 0.000000 2.977394 4.889113 4.961107 0.000000 5.310282 4.389883 2.608978 2.352186 0.000000 4.735821 2.610057 4.386419 2.281449 2.382221 0.000000 6.894273 2.617149 2.614694 4.038359 2.372864 2.371543 0.000000 2.761365 6.265804 5.441383 1.406747 2.995820 3.656933 5.119457 0.000000 1.768572 7.229308 6.850507 2.415496 4.384490 4.653560 6.403299 1.409305 0.000000 4.046916 6.951895 4.926313 2.483778 2.944660 4.431532 5.304705 1.402498 2.404806 0.000000 4.273203 3.856184 3.844427 1.348471 1.345818 1.358497 2.691481 2.516444 3.725494 3.101922 0.000000 2.712350 8.574401 7.657682 3.703860 5.380874 5.978345 7.562912 2.443973 1.387958 2.790273 4.943356 0.000000 4.531864 8.340443 5.995033 3.741307 4.284092 5.803695 6.656082 2.426778 2.763711 1.391175 4.486808 2.403924 0.000000 4.016629 9.071531 7.290673 4.225463 5.343364 6.468313 7.675488 2.820391 2.404287 2.421257 5.255444 1.392248 1.391942 0.000000 6.041304 1.747295 3.820718 3.450841 2.642683 1.307330 1.334367 4.744734 5.863475 5.279801 2.241233 7.144021 6.670828 7.495576 0.000000 6.473468 3.815835 1.747448 3.498375 1.314643 2.638993 1.326029 4.298819 5.673351 4.213871 2.236045 6.695139 5.509549 6.629308 2.206072 0.000000 2.422778 4.779230 5.793035 1.014220 3.209453 2.325886 4.490151 2.059553 2.531291 3.353265 1.972625 3.917274 4.486323 4.720102 3.625578 4.207768 0.000000 4.905776 6.545744 3.895679 2.730255 2.242727 4.200168 4.596930 2.145885 3.384951 1.077920 2.846911 3.868179 2.145861 3.395937 4.812142 3.391268 3.724535 0.000000 2.819356 9.341034 8.724804 4.554980 6.398823 6.784169 8.516268 3.416792 2.139725 3.872926 5.854213 1.082770 3.392367 2.157368 8.002981 7.709084 4.583238 4.950845 0.000000 5.615738 8.963325 5.970873 4.616050 4.698843 6.515700 7.043330 3.399840 3.847533 2.136858 5.163332 3.389691 1.083874 2.151958 7.245113 5.802677 5.442441 2.456326 4.295278 0.000000 4.858978 10.151743 8.152527 5.308626 6.349609 7.550231 8.702033 3.903786 3.385007 3.405503 6.327140 2.146765 2.158258 1.083400 8.564880 7.614648 5.781834 4.294095 2.484024 2.493094 0.000000 C9H5Cl3N4 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 0 270.4820999999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;1;2;3;4;5;6;7;17;18;19;20;21/rA:21nCl0Cl0Cl0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:3.17,-2.3224,-.0011;-3.8939,-2.269,.0003;-2.8192,2.8439,-.001;.715,-.6377,.0009;-.969,1.0045,0;-1.4599,-1.3266,.0007;-3.2222,.2605,-.0003;1.8956,.1273,.0006;3.1291,-.5543,-.0003;1.9285,1.5294,.0014;-.5867,-.2859,.0005;4.3395,.1249,-.0006;3.1422,2.2094,.0011;4.3498,1.5171,.0001;-2.7192,-.9755,.0003;-2.2712,1.1846,-.0003;.8442,-1.6437,.0011;1.0004,2.0776,.0021;5.2656,-.4363,-.0013;3.1348,3.2933,.0017;5.2944,2.0476,-.0001; 0.5834245 0.2147282 0.1569596 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= 693 RedAO= T EigKep= 1.08D-06 NBF= 693 NBsUse= 691 1.00D-06 EigRej= 5.97D-07 NBFU= 691 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= 773 773 773 773 773 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -1945.85173698932 -1945.90635966050 -0.054622671180 -1945.90609587078 0.000263789721 -1945.90691411242 -0.000818241640 -1945.90693179131 -0.000017678884 -1945.90693613136 -0.000004340058 -1945.90693690912 -0.000000777755 -1945.90693692696 -0.000000017846 -1945.90693693298 -0.000000006019 -1945.90693693328 -0.000000000296 -1945.90693693331 -0.000000000034 -1945.90693693338 -0.000000000068 -1945.90693693 12 1.940048389348e+03 -7.235072831402e+03 2.029394297484e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323362571 LenY= 11322739261 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. PT4597.800S 2023-02-27T14:25:47.000 -101.57681 -101.57621 -101.56953 -14.38383 -14.34915 -14.34903 -14.34709 -10.33302 -10.33162 -10.32459 -10.25057 -10.25004 -10.19310 -10.18677 -10.18560 -10.18458 -9.49181 -9.49120 -9.48424 -7.25564 -7.25504 -7.24796 -7.24737 -7.24673 -7.24628 -7.24567 -7.23943 -7.23930 -1.07528 -1.00346 -0.95959 -0.93131 -0.89257 -0.86565 -0.86437 -0.84914 -0.77472 -0.75035 -0.70041 -0.68243 -0.63135 -0.62914 -0.59739 -0.56901 -0.53941 -0.51003 -0.50644 -0.49167 -0.46827 -0.46222 -0.44973 -0.44358 -0.44132 -0.41448 -0.40889 -0.40022 -0.38535 -0.36890 -0.35160 -0.35010 -0.34129 -0.33987 -0.33531 -0.31937 -0.31676 -0.31043 -0.30384 -0.26613 -0.24257 -0.07339 -0.06718 -0.03208 -0.01248 -0.00813 -0.00624 -0.00328 0.00948 0.01162 0.01947 0.03158 0.03605 0.03789 0.04462 0.05325 0.05796 0.06167 0.06431 0.07145 0.08000 0.08212 0.08243 0.08779 0.08889 0.09610 0.09808 0.10586 0.11209 0.11309 0.11948 0.12094 0.12145 0.13123 0.13242 0.13498 0.14267 0.14557 0.14858 0.15655 0.15952 0.16326 0.16918 0.17069 0.17712 0.18409 0.18830 0.18948 0.19163 0.19538 0.19812 0.20117 0.20272 0.20354 0.20750 0.21283 0.21606 0.21993 0.22231 0.22537 0.22662 0.23225 0.24044 0.24091 0.25128 0.25481 0.25692 0.25759 0.26583 0.26739 0.27512 0.28075 0.28276 0.28448 0.28575 0.29431 0.29584 0.30776 0.30859 0.31148 0.31477 0.31696 0.31970 0.32774 0.33436 0.33756 0.34242 0.34475 0.34666 0.35053 0.35546 0.36392 0.37333 0.37705 0.37810 0.39597 0.40204 0.40850 0.41252 0.41863 0.42774 0.42937 0.43308 0.43358 0.43796 0.44560 0.45086 0.45462 0.46075 0.46271 0.47713 0.47915 0.48279 0.49744 0.50176 0.50778 0.51305 0.53075 0.53305 0.53458 0.54568 0.55010 0.55969 0.56429 0.56675 0.57415 0.57631 0.58066 0.58154 0.58671 0.58910 0.59237 0.59736 0.60066 0.60891 0.61474 0.61865 0.62395 0.62573 0.63135 0.63568 0.64313 0.64642 0.64878 0.65404 0.65994 0.66307 0.67478 0.69130 0.69528 0.70400 0.70485 0.71233 0.71377 0.71569 0.72188 0.72577 0.72607 0.74466 0.74556 0.74770 0.75937 0.76593 0.77919 0.79316 0.79992 0.80486 0.81389 0.83556 0.83660 0.84773 0.86496 0.87416 0.88376 0.88921 0.89222 0.90538 0.91234 0.91369 0.91621 0.93108 0.94572 0.96764 0.97917 0.98071 0.98887 0.99539 1.00164 1.00461 1.02791 1.02798 1.03300 1.05453 1.06407 1.07407 1.08132 1.08360 1.08836 1.10586 1.11002 1.11314 1.11912 1.12530 1.12824 1.12922 1.14798 1.14930 1.15606 1.15812 1.15845 1.16396 1.16914 1.17069 1.17141 1.17757 1.18046 1.18960 1.19652 1.20190 1.20866 1.22173 1.22921 1.22949 1.24100 1.24670 1.26927 1.27303 1.27830 1.29160 1.29591 1.29748 1.30773 1.31114 1.31814 1.32749 1.33234 1.33990 1.35202 1.35842 1.36947 1.37476 1.37552 1.39207 1.39474 1.39958 1.41970 1.42918 1.44269 1.45313 1.45860 1.46445 1.47010 1.48366 1.48739 1.49035 1.50175 1.51719 1.53241 1.53897 1.56255 1.58465 1.59058 1.59785 1.61784 1.62949 1.63250 1.66033 1.66263 1.67611 1.67909 1.70047 1.72162 1.73017 1.73963 1.76159 1.77516 1.77815 1.79519 1.80278 1.82551 1.83378 1.85628 1.85764 1.87393 1.89055 1.90708 1.91964 1.92341 1.93561 1.95619 1.97169 1.98555 1.98791 1.99538 2.00519 2.02155 2.02708 2.04094 2.05073 2.05658 2.05759 2.06135 2.07312 2.08738 2.10319 2.12723 2.13295 2.13889 2.14055 2.15916 2.17596 2.17926 2.18261 2.18416 2.18923 2.19899 2.21911 2.23526 2.24936 2.25517 2.26070 2.29287 2.30240 2.30798 2.32744 2.34565 2.34979 2.36600 2.36796 2.37845 2.38962 2.39784 2.42249 2.43525 2.44207 2.46431 2.47319 2.47856 2.51425 2.51744 2.55328 2.56914 2.58215 2.60351 2.61235 2.62673 2.64447 2.65775 2.66865 2.68326 2.70131 2.72855 2.74232 2.74397 2.76126 2.76498 2.77201 2.79074 2.79772 2.80602 2.80897 2.82328 2.83136 2.83821 2.86244 2.87264 2.87823 2.88253 2.88377 2.90021 2.90674 2.92392 2.92745 2.95381 2.95983 3.00085 3.00602 3.00741 3.04241 3.04758 3.04869 3.08876 3.09101 3.12892 3.13677 3.14327 3.17079 3.17373 3.19451 3.21426 3.22668 3.24206 3.25108 3.26149 3.26595 3.27124 3.28247 3.29945 3.31546 3.31962 3.32159 3.34155 3.37206 3.38384 3.40448 3.41093 3.41930 3.42907 3.44253 3.47451 3.48494 3.51305 3.52912 3.53624 3.56650 3.57516 3.59174 3.59342 3.59743 3.62976 3.64818 3.65303 3.66026 3.66977 3.70009 3.70436 3.73959 3.75056 3.78622 3.79105 3.80412 3.82879 3.83571 3.85967 3.87399 3.93037 3.94557 3.97590 3.99778 4.00225 4.04012 4.07637 4.08336 4.09602 4.11364 4.13524 4.14919 4.17851 4.18470 4.20233 4.21566 4.21715 4.23546 4.24147 4.26454 4.27235 4.27951 4.29792 4.30193 4.32694 4.34300 4.34652 4.37290 4.40489 4.40856 4.43519 4.45880 4.47048 4.50235 4.50840 4.51776 4.52325 4.54529 4.56561 4.57771 4.63465 4.63922 4.65294 4.68553 4.68995 4.71914 4.76541 4.80317 4.80647 4.86334 4.86480 4.90672 4.91699 4.94148 4.98148 5.00934 5.08445 5.08472 5.12341 5.13161 5.14339 5.15050 5.16385 5.16604 5.21096 5.22521 5.23355 5.23814 5.23897 5.25023 5.28682 5.30669 5.30908 5.34142 5.40078 5.47490 5.47825 5.52394 5.62702 5.77069 5.83134 5.83765 5.88802 5.91726 5.94694 5.97495 6.02901 6.04995 6.12078 6.18152 6.25049 6.35579 6.62111 6.75760 7.06932 7.09006 7.09826 7.11578 7.12900 7.13522 7.16210 7.17593 7.22180 7.29068 7.29671 7.30006 7.30318 7.30924 7.32709 7.35853 7.38400 7.39635 7.41088 7.43198 7.45964 7.47882 7.49297 7.56614 7.58266 7.60979 7.63184 7.73901 7.83886 7.84593 7.86172 7.89257 7.90843 7.93767 7.96169 7.97785 7.98543 8.05740 8.14428 8.25015 8.27244 8.29027 8.40199 8.47341 8.56723 9.35965 10.00878 10.06029 10.06758 10.30945 10.33934 10.38504 10.39839 10.47211 10.53036 10.57570 10.59357 10.65281 10.68423 10.70673 10.80699 10.84483 11.08575 11.13552 11.18329 11.23902 11.39777 11.52497 11.75302 23.97344 24.90236 24.90812 24.97588 25.10143 25.17006 25.33422 25.40218 25.77789 25.90590 25.97612 26.05909 26.55530 26.82534 27.14997 28.13621 28.27678 28.39692 36.17019 36.26783 36.28336 36.40475 216.03766 216.08220 216.09256 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 Cl Cl Cl N N N N C C C C C C C C C H H H H H -0.488991 -0.449369 -0.484712 -0.704271 -0.740309 -0.834589 -0.836884 -0.394026 0.873684 0.086921 1.785611 -0.522282 -0.135804 -0.081666 0.988376 0.942544 0.297494 0.225838 0.160015 0.153129 0.159291 -0.00000 4.8600 1.0594 0.0018 4.9742 -111.8584 -110.9552 -113.6513 5.6690 -0.0028 0.0046 0.2966 1.1997 -1.4963 5.6690 -0.0028 0.0046 112.4930 12.5134 -0.0095 8.7120 15.8190 -0.0157 -19.7494 -6.1777 0.0091 0.0025 -5588.7467 -2021.9873 -126.6095 125.6257 -0.1885 7.6783 0.0351 -0.0174 -0.0163 -1257.3072 -1038.9310 -389.3846 0.0173 0.0410 -20.3024 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-02-27T00:00:00.000 0 Single Point anilazine CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1945.9069369 RMSD=3.816e-09 Dipole=-1.9021567,-0.4600273,0.000358 Quadrupole=0.02991,1.0825474,-1.1124574,4.1952028,0.0028653,-0.0024267 PG=C01[X(C9H5Cl3N4)] 0 -3.281951413 2.22741461 -0.0011719164 0 3.7813733326 2.3340617305 0.0013346171 0 2.822710718 -2.8018912102 -0.0008290615 0 -0.7894467363 0.598828718 0.0009858711 0 0.9313175646 -1.0048387718 0.0001409106 0 1.3693637081 1.3367617875 0.0011797437 0 3.1670896732 -0.2099752 0.0003226858 0 -1.9523387576 -0.1927640461 0.0004269578 0 -3.2009894421 0.4606967288 -0.0006066524 0 -1.9535431352 -1.5952617431 0.0009968542 0 0.5199509662 0.276568016 0.0007412421 0 -4.3957379339 -0.2457051197 -0.0011667638 0 -3.1514915611 -2.302571241 0.0004272005 0 -4.374425744 -1.6377897018 -0.0006736858 0 2.6362948468 1.0142758069 0.0009498337 0 2.2373088761 -1.1554165599 -0.0000033928 0 -0.941394983 1.601602245 0.0012325018 0 -1.0132219519 -2.1222401238 0.0018360626 0 -5.334234815 0.2943077255 -0.0019758622 0 -3.1195252388 -3.3859734298 0.0008658887 0 -5.3067882515 -2.1895642394 -0.0011285633