Gaussian 16 GINC-VELLON APULGAR Optimization cyprodinil CONF1 octanol EM64L-G16RevC.01 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 60 60 464 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C14H15N3)] C1[X(C14H15N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 210.16989999999993 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7841,-.3501,-.0008;-1.4188,1.9339,0;.7758,1.3756,-.0005;-2.3771,-2.1478,-.0008;-1.4737,-3.0999,-.7425;-1.4746,-3.1001,.7417;-2.0688,-.7072,-.0006;-3.077,.2419,.0001;-2.6939,1.5818,.0005;-.5169,.9441,-.0006;-3.7207,2.6667,.0006;1.9838,.6894,-.0001;3.1441,1.4756,-.0003;2.1241,-.7008,.0004;4.3985,.8954,.0003;3.392,-1.268,.0008;4.5367,-.4871,.0008;-3.4347,-2.3815,-.0014;-.6214,-2.6729,-1.255;-1.9496,-3.9222,-1.2608;-1.951,-3.9225,1.2593;-.6228,-2.6731,1.2552;-4.1205,-.0415,.0003;-4.3663,2.5852,.8764;-3.2565,3.6503,.002;-4.3646,2.587,-.8767;.8568,2.3822,-.0005;3.0566,2.5562,-.0008;1.2565,-1.3392,.0005;5.2736,1.5325,.0001;3.475,-2.3478,.0014;5.5174,-.9437,.0012; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4708831/Gau-33276.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4708831/" chk=/home/apulgar/almacen/pesticidas/D/cyprodinil/gaussian/octanol/CONF1/opt-b3 #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 cyprodinil CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 7 10 9 10 10 12 27 5 6 7 18 6 19 20 21 22 8 9 23 11 24 25 26 13 14 15 28 16 29 17 30 17 31 32 1.3335 1.3214 1.3229 1.339 1.3628 1.3893 1.0099 1.5075 1.5075 1.4732 1.0831 1.4842 1.0824 1.0822 1.0822 1.0824 1.3846 1.3936 1.0813 1.4937 1.0911 1.0876 1.0911 1.4016 1.3972 1.3822 1.0841 1.3891 1.0771 1.3894 1.0824 1.3856 1.0829 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 7 9 10 10 12 5 5 6 6 7 4 4 6 6 19 4 4 5 5 21 1 1 4 7 7 9 2 2 8 1 1 2 9 9 9 24 24 25 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 10 12 27 27 7 18 7 18 18 19 20 19 20 20 21 22 21 22 22 4 8 8 9 23 23 8 11 11 2 3 3 24 25 26 25 26 26 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 117.1973 116.9046 131.9452 113.0591 114.9957 119.4944 116.6521 119.4977 116.6478 114.535 117.1075 116.8738 118.2938 118.5927 114.7876 116.8756 117.1051 118.5941 118.2925 114.7884 117.6097 121.193 121.1973 117.319 121.531 121.15 121.3873 117.9899 120.6228 125.9988 120.1212 113.88 110.6381 111.3162 110.6432 108.6051 106.9013 108.5999 116.2803 125.3601 118.3597 121.0537 119.4956 119.4506 119.8666 120.585 119.5484 120.5297 119.1173 120.3529 121.5933 118.4952 119.9115 118.5969 120.6728 120.7302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 10 10 7 7 10 10 9 9 12 12 27 27 10 10 27 27 7 7 18 18 7 7 18 18 5 5 6 6 18 18 19 19 20 20 1 1 4 4 7 7 23 23 2 2 2 8 8 8 3 3 14 14 3 3 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 31 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 10 10 9 9 10 10 10 10 10 10 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 8 2 3 8 11 1 3 1 2 1 2 13 14 13 14 19 20 19 20 21 22 21 22 1 8 1 8 1 8 21 22 21 22 9 23 9 23 2 11 2 11 24 25 26 24 25 26 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 179.998 -0.0156 0.0144 179.9913 -0.0163 -179.9726 0.0016 -179.9765 -0.0305 179.9491 179.9912 -0.0292 179.9991 -0.0002 -0.023 179.9778 -0.1381 -142.0831 144.7162 2.7713 142.0882 0.1426 -2.7645 -144.7101 -34.4005 145.613 34.4845 -145.502 -179.9595 0.054 -146.6857 0.0029 0.0009 146.6895 0.002 -179.9958 179.988 -0.0098 0.0146 179.9698 -179.9876 -0.0325 -120.9621 -0.1033 120.7524 59.0813 179.9401 -59.2042 179.9934 -0.0068 -0.0073 179.9926 -179.9987 0.0012 0.002 -179.998 0.0056 179.9966 -179.9943 -0.0033 0.0051 179.9901 -179.9949 -0.0098 0.0015 -179.9988 -179.9894 0.0103 -0.0068 179.9934 -179.9917 0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 481 A 464 A 732 481 1121.5592232094 32 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= 464 RedAO= T EigKep= 1.07D-06 NBF= 464 NBsUse= 463 1.00D-06 EigRej= 7.05D-07 NBFU= 463 Berny optimization. local minimum Step number 5 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00849 0.01120 0.01662 0.01811 0.01833 0.02005 0.02024 0.02050 0.02117 0.02177 0.02184 0.02197 0.02231 0.02232 0.02248 0.02259 0.02266 0.02285 0.02295 0.02441 0.02521 0.02600 0.02623 0.03188 0.03229 0.03306 0.03975 0.07295 0.07445 0.08407 0.10573 0.10802 0.15103 0.15716 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16024 0.16437 0.17238 0.21883 0.22001 0.22548 0.23416 0.23557 0.24598 0.24849 0.25000 0.25053 0.26681 0.27951 0.28037 0.31341 0.33248 0.34685 0.34740 0.35099 0.35259 0.35541 0.35618 0.35663 0.35708 0.35710 0.35726 0.35727 0.35752 0.35810 0.35886 0.36152 0.41269 0.42455 0.43922 0.45383 0.46045 0.46456 0.46811 0.47538 0.47864 0.50265 0.51536 0.54957 0.56916 0.59181 0.60799 0.64190 -5.57293475e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.54475 2.51743 2.52222 2.55647 2.59870 2.64845 1.91164 2.87502 2.87506 2.79656 2.04745 2.82514 2.04753 2.04825 2.04825 2.04753 2.63016 2.64525 2.04593 2.83757 2.06826 2.06057 2.06829 2.66127 2.65300 2.62464 2.05191 2.63675 2.03748 2.64006 2.04996 2.63254 2.05052 2.04855 2.04043 2.03709 2.30992 1.96334 2.00993 2.09274 2.03236 2.09266 2.03233 1.99548 2.03203 2.03759 2.05660 2.07120 2.01530 2.03761 2.03201 2.07123 2.05659 2.01530 2.05521 2.11543 2.11255 2.05407 2.11797 2.11115 2.11747 2.05681 2.10891 2.20189 2.10063 1.98066 1.92694 1.93501 1.92678 1.90167 1.87047 1.90155 2.03217 2.17844 2.07257 2.10740 2.08327 2.09252 2.09033 2.08745 2.10540 2.10335 2.08147 2.09836 2.11876 2.07112 2.09331 2.07397 2.10346 2.10576 -3.14151 0.00004 -0.00003 -3.14157 0.00005 -3.14145 -0.00001 3.14153 -0.00025 3.14139 3.14152 -0.00003 3.14153 -0.00008 -0.00024 3.14133 0.00639 -2.47223 2.53329 0.05467 2.47208 -0.00654 -0.05463 -2.53326 -0.60221 2.53942 0.60296 -2.53859 -3.14131 0.00032 -2.57357 0.00003 -0.00000 2.57359 -0.00000 -3.14158 3.14155 -0.00004 -0.00005 3.14145 3.14154 -0.00015 -2.11106 -0.00186 2.10709 1.03062 3.13983 -1.03441 3.14157 -0.00002 -0.00000 3.14159 -3.14157 0.00003 0.00000 -3.14158 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14158 -0.00001 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 -0.00008 -0.00011 -0.00004 -0.00010 -0.00001 0.00002 0.00002 0.00002 -0.00005 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00005 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00006 0.00005 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00006 0.00001 0.00001 0.00003 -0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00004 0.00003 -0.00004 0.00002 -0.00005 0.00001 -0.00002 -0.00001 0.00005 0.00001 -0.00005 -0.00001 -0.00002 0.00005 -0.00001 -0.00007 0.00008 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00004 0.00001 -0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00004 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 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-0.00001 -0.00000 0.00004 0.00005 0.00072 0.00046 0.00093 0.00067 -0.00042 -0.00068 -0.00068 -0.00094 -0.00018 -0.00018 -0.00001 -0.00001 -0.00007 -0.00007 -0.00061 -0.00000 0.00000 0.00061 -0.00001 -0.00001 -0.00001 -0.00000 0.00004 -0.00003 0.00003 -0.00004 -0.00024 -0.00021 -0.00021 -0.00017 -0.00014 -0.00014 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 0.00000 0.00000 2.54483 2.51722 2.52205 2.55642 2.59851 2.64848 1.91167 2.87515 2.87519 2.79629 2.04746 2.82516 2.04750 2.04818 2.04818 2.04751 2.63014 2.64532 2.04596 2.83759 2.06825 2.06055 2.06829 2.66123 2.65314 2.62475 2.05192 2.63669 2.03750 2.64003 2.04997 2.63264 2.05054 2.04857 2.04059 2.03705 2.30980 1.96349 2.00990 2.09301 2.03178 2.09295 2.03176 1.99585 2.03153 2.03741 2.05600 2.07133 2.01599 2.03742 2.03151 2.07135 2.05600 2.01599 2.05516 2.11512 2.11290 2.05424 2.11786 2.11108 2.11742 2.05676 2.10900 2.20194 2.10074 1.98051 1.92699 1.93503 1.92683 1.90166 1.87040 1.90152 2.03231 2.17827 2.07260 2.10736 2.08334 2.09249 2.09035 2.08734 2.10549 2.10334 2.08154 2.09830 2.11869 2.07128 2.09321 2.07403 2.10345 2.10571 -3.14154 0.00001 0.00001 3.14158 0.00003 -3.14140 -0.00004 3.14158 -0.00015 3.14142 3.14156 -0.00005 3.14151 -0.00009 -0.00020 3.14138 0.00711 -2.47177 2.53422 0.05534 2.47166 -0.00722 -0.05531 -2.53419 -0.60239 2.53924 0.60295 -2.53860 -3.14138 0.00025 -2.57418 0.00002 0.00000 2.57420 -0.00002 -3.14159 3.14153 -0.00004 -0.00001 3.14142 3.14157 -0.00019 -2.11130 -0.00207 2.10688 1.03045 3.13968 -1.03455 3.14158 -0.00002 -0.00000 3.14159 -3.14158 0.00002 0.00000 -3.14158 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14158 -0.00001 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000024 0.001292 0.000340 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.781655e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 7 10 9 10 10 12 27 5 6 7 18 6 19 20 21 22 8 9 23 11 24 25 26 13 14 15 28 16 29 17 30 17 31 32 1.3466 1.3322 1.3347 1.3528 1.3752 1.4015 1.0116 1.5214 1.5214 1.4799 1.0835 1.495 1.0835 1.0839 1.0839 1.0835 1.3918 1.3998 1.0827 1.5016 1.0945 1.0904 1.0945 1.4083 1.4039 1.3889 1.0858 1.3953 1.0782 1.3971 1.0848 1.3931 1.0851 1.084 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 7 9 10 10 12 5 5 6 6 7 4 4 6 6 19 4 4 5 5 21 1 1 4 7 7 9 2 2 8 1 1 2 9 9 9 24 24 25 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 10 12 27 27 7 18 7 18 18 19 20 19 20 20 21 22 21 22 22 4 8 8 9 23 23 8 11 11 2 3 3 24 25 26 25 26 26 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 116.9079 116.7166 132.3486 112.491 115.1604 119.9054 116.4457 119.9006 116.4442 114.3324 116.4268 116.7453 117.8345 118.6713 115.4684 116.7463 116.4258 118.6726 117.8342 115.4683 117.7548 121.205 121.0402 117.6895 121.3505 120.96 121.3219 117.8463 120.8318 126.159 120.3573 113.4836 110.4053 110.868 110.3965 108.9578 107.1699 108.9506 116.4347 124.8156 118.7497 120.7449 119.3624 119.8927 119.767 119.6022 120.6308 120.5132 119.2596 120.2272 121.3957 118.6665 119.9378 118.8295 120.5195 120.651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 10 10 7 7 10 10 9 9 12 12 27 27 10 10 27 27 7 7 18 18 7 7 18 18 5 5 6 6 18 18 19 19 20 20 1 1 4 4 7 7 23 23 2 2 2 8 8 8 3 3 14 14 3 3 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 10 10 9 9 10 10 10 10 10 10 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 8 2 3 8 11 1 3 1 2 1 2 13 14 13 14 19 20 19 20 21 22 21 22 1 8 1 8 1 8 21 22 21 22 9 23 9 23 2 11 2 11 24 25 26 24 25 26 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 -179.9953 0.0023 -0.0019 180.0013 0.003 -179.9917 -0.0008 179.9963 -0.0142 179.9886 179.9956 -0.0016 179.9962 -0.0049 -0.0138 179.9852 0.3663 -141.6485 145.1469 3.1321 141.6398 -0.3748 -3.1303 -145.1448 -34.5043 145.4981 34.5473 -145.4503 -179.9839 0.0185 -147.4546 0.0016 0.0 147.4561 -0.0002 -179.9996 179.9974 -0.002 -0.0026 179.992 179.9968 -0.0087 -120.955 -0.1064 120.7273 59.0503 179.8989 -59.2675 179.9987 -0.0012 -0.0003 179.9998 -179.9988 0.0019 0.0001 -179.9992 0.0003 -179.9999 -179.9998 0.0001 -0.0001 179.9999 179.9993 -0.0007 -0.0002 179.9997 -180.0 -0.0001 0.0001 -179.9999 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0258598241 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7841,-.3501,-.0007;-1.4188,1.9339,0;.7758,1.3756,-.0005;-2.377,-2.1478,-.0008;-1.4738,-3.0999,-.7425;-1.4746,-3.1001,.7417;-2.0689,-.7072,-.0006;-3.077,.2419,.0001;-2.6939,1.5818,.0005;-.5169,.9441,-.0006;-3.7207,2.6667,.0006;1.9838,.6894,-.0001;3.1441,1.4756,-.0003;2.1241,-.7008,.0004;4.3985,.8954,.0003;3.3921,-1.268,.0008;4.5367,-.4871,.0008;-3.4347,-2.3815,-.0014;-.6214,-2.6729,-1.255;-1.9496,-3.9222,-1.2608;-1.951,-3.9225,1.2593;-.6228,-2.6731,1.2552;-4.1205,-.0415,.0003;-4.3663,2.5851,.8764;-3.2565,3.6503,.002;-4.3646,2.587,-.8767;.8568,2.3822,-.0005;3.0566,2.5562,-.0008;1.2565,-1.3392,.0005;5.2736,1.5325,.0001;3.475,-2.3478,.0014;5.5174,-.9438,.0012; 0.000000 2.370518 0.000000 2.326129 2.264452 0.000000 2.401953 4.192664 4.728024 0.000000 2.930446 5.088576 5.063666 1.507507 0.000000 2.930966 5.088618 5.064217 1.507529 1.484225 0.000000 1.333492 2.719918 3.525577 1.473194 2.574819 2.574882 0.000000 2.368110 2.369053 4.016069 2.490115 3.780172 3.779775 1.384622 0.000000 2.716605 1.322858 3.475824 3.743088 4.894888 4.894555 2.372868 1.393609 0.000000 1.321445 1.339049 1.362795 3.608292 4.221368 4.221769 2.266100 2.654609 2.268505 0.000000 4.210067 2.415728 4.678141 4.998485 6.233367 6.232987 3.756571 2.508774 1.493691 3.637505 0.000000 2.956607 3.623017 1.389301 5.202548 5.183107 5.183696 4.286531 5.080521 4.762100 2.513652 6.037441 0.000000 4.331681 4.585800 2.370419 6.603933 6.543001 6.543665 5.651483 6.342205 5.838968 3.699380 6.967303 1.401579 0.000000 2.929233 4.415132 2.475710 4.728019 4.387750 4.388243 4.192951 5.285825 5.331396 3.111357 6.745462 1.397223 2.403554 0.000000 5.330156 5.909293 3.654465 7.427611 7.141276 7.141908 6.662984 7.504034 7.125621 4.915709 8.310192 2.423520 1.382179 2.778623 0.000000 4.275824 5.778970 3.719358 5.835793 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7714,.3393,.0003;-1.3917,-1.973,-.0002;.8146,-1.3933,-.0001;-2.4058,2.1249,.0006;-1.517,3.108,.7478;-1.5175,3.108,-.7472;-2.0735,.6828,.0003;-3.0744,-.2843,.0002;-2.6809,-1.6277,-.0001;-.4915,-.9631,0;-3.702,-2.7287,-.0001;2.0354,-.7048,-.0002;3.2009,-1.4953,-.0001;2.1673,.6929,-.0003;4.4585,-.9058,-.0002;3.4383,1.2687,-.0003;4.59,.485,-.0003;-3.468,2.3383,.0009;-.6545,2.6902,1.2534;-2.0152,3.9179,1.268;-2.016,3.9179,-1.2671;-.6554,2.6902,-1.2534;-4.1219,-.0108,.0002;-4.3484,-2.6496,-.8798;-3.219,-3.7063,-.0022;-4.3456,-2.652,.8818;.8898,-2.4021,-.0003;3.1104,-2.5773,-.0001;1.2841,1.3112,-.0003;5.3403,-1.5377,-.0002;3.5195,2.3507,-.0004;5.5716,.9452,-.0004; 0.7198157 0.3075654 0.2194918 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= 479 479 479 479 479 MxSgAt= 32 MxSgA2= 32. 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= 464 RedAO= T EigKep= 1.16D-06 NBF= 464 NBsUse= 463 1.00D-06 EigRej= 7.71D-07 NBFU= 463 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= 479 479 479 479 479 MxSgAt= 32 MxSgA2= 32. 1 -1.04344754e+00 1.22530155e-01 -1.11212575e-04 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007865258 -0.007664862 -0.000028870 0.002423215 0.012366649 0.000005787 0.003234418 0.005478983 -0.000014785 -0.007057742 0.003648470 -0.000021315 0.003443336 -0.005178106 -0.008499556 0.003449124 -0.005160135 0.008497117 -0.006099226 -0.004037662 0.000031368 -0.005155233 -0.000740443 0.000018494 -0.008238022 0.000768972 -0.000093538 0.001735951 -0.000897375 0.000060594 -0.002602712 0.003170619 0.000042963 0.002737128 -0.000849731 -0.000014422 0.000937282 0.005401825 0.000000828 -0.003436681 -0.005646283 0.000000023 0.003961970 0.003519092 -0.000012980 0.000393422 -0.005010930 0.000024507 0.004681263 -0.002362990 -0.000000775 -0.000357935 -0.000032997 -0.000000141 0.000621263 0.001164242 0.000157887 -0.000809784 -0.001057662 -0.000476443 -0.000812342 -0.001054472 0.000477823 0.000625021 0.001160701 -0.000153673 -0.000909515 -0.000179319 0.000001904 -0.001281616 -0.000517251 0.001969659 0.001462573 0.001507239 0.000004327 -0.001261319 -0.000528412 -0.001977364 -0.000659319 0.001538644 0.000003611 -0.000689788 0.001311564 0.000001761 -0.001385311 0.001283336 -0.000001709 0.001522633 0.000885199 0.000005692 0.000170074 -0.001657790 -0.000007502 0.001492615 -0.000629118 -0.000001273 0.012366649 0.003193057 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.005769583288 -707.005780877255 -0.000011293967 -707.005780878927 -0.000000001672 -707.005780959830 -0.000000080903 -707.005780967272 -0.000000007442 -707.005780967949 -0.000000000677 -707.005780968005 -0.000000000056 -707.005780968000 0.000000000005 -707.005780968 8 7.037983123100e+02 -3.869577973584e+03 1.345411477531e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324148824 LenY= 11323916982 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) PT8204.900S 2023-01-11T17:45:38.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.170998 -0.089119 -0.233858 -0.612358 -0.276352 -0.276672 1.257486 -0.962627 0.419108 -0.314626 -0.428760 -0.556635 -0.135097 0.848555 -0.447813 -0.820189 0.082077 0.174509 0.173914 0.172893 0.172909 0.173949 0.154037 0.184452 0.164906 0.184639 0.364785 0.146187 0.189473 0.155996 0.153682 0.151549 -0.00000 -14.34857 -14.30935 -14.30568 -10.27953 -10.22882 -10.22868 -10.22495 -10.18391 -10.17509 -10.17373 -10.17368 -10.17366 -10.17340 -10.16813 -10.16752 -10.16723 -10.16369 -1.01051 -0.93903 -0.90098 -0.85818 -0.85022 -0.79410 -0.74920 -0.74049 -0.72886 -0.66485 -0.65157 -0.61787 -0.60110 -0.59314 -0.58075 -0.53895 -0.52895 -0.51414 -0.48999 -0.48263 -0.46997 -0.45623 -0.45252 -0.44150 -0.43293 -0.42102 -0.41794 -0.39877 -0.39045 -0.38927 -0.37283 -0.36758 -0.36555 -0.34932 -0.34622 -0.32096 -0.31221 -0.30758 -0.28572 -0.26189 -0.25872 -0.25688 -0.21060 -0.03840 -0.02804 -0.01474 0.00501 0.01362 0.01408 0.01788 0.02748 0.02862 0.02995 0.03811 0.04901 0.05104 0.05177 0.05833 0.06135 0.06599 0.07455 0.07718 0.08074 0.08261 0.08469 0.09198 0.09648 0.10569 0.10696 0.10699 0.10774 0.11965 0.12264 0.13104 0.13474 0.13489 0.13808 0.13830 0.14187 0.14746 0.14995 0.15604 0.16099 0.16181 0.16510 0.16970 0.17481 0.17833 0.18271 0.18720 0.19347 0.19450 0.19659 0.19964 0.20205 0.20533 0.20831 0.21233 0.21634 0.21703 0.21902 0.21908 0.22606 0.22918 0.23028 0.23374 0.24053 0.24377 0.24507 0.25095 0.25217 0.25948 0.26649 0.26978 0.27189 0.27430 0.27544 0.28295 0.28323 0.28721 0.28823 0.29585 0.30021 0.30380 0.30629 0.31051 0.31783 0.31965 0.32661 0.33741 0.33901 0.34286 0.34471 0.35435 0.35616 0.35977 0.37415 0.37756 0.38282 0.39073 0.39750 0.41791 0.43293 0.43507 0.43975 0.45300 0.47046 0.48266 0.49213 0.49546 0.49836 0.50831 0.51778 0.52801 0.53711 0.54094 0.54134 0.54790 0.55804 0.56786 0.57632 0.58375 0.58596 0.58658 0.59295 0.60804 0.60930 0.62274 0.62705 0.63496 0.63698 0.64732 0.64965 0.65714 0.66133 0.66882 0.67682 0.68259 0.68713 0.69134 0.69795 0.69964 0.70729 0.71374 0.71821 0.72395 0.72684 0.73223 0.73598 0.75093 0.75409 0.76492 0.77357 0.78219 0.80691 0.81182 0.81529 0.82556 0.83615 0.84025 0.85297 0.86244 0.87000 0.88137 0.88576 0.89603 0.90270 0.91652 0.91968 0.92506 0.93620 0.95495 0.96046 0.96883 0.97691 0.98486 0.99315 1.00263 1.01016 1.01590 1.01863 1.03257 1.05642 1.06431 1.07817 1.08412 1.09217 1.10170 1.10250 1.11632 1.13565 1.13745 1.15611 1.16150 1.17559 1.20075 1.20509 1.21886 1.22241 1.24222 1.27636 1.32915 1.33930 1.36742 1.37412 1.38760 1.40144 1.42091 1.42753 1.44515 1.46207 1.48114 1.50457 1.51864 1.52443 1.53487 1.54217 1.54718 1.55529 1.56097 1.56505 1.56946 1.57177 1.57457 1.58289 1.59347 1.61238 1.63538 1.63581 1.64581 1.64926 1.66377 1.66981 1.67097 1.68903 1.69859 1.71447 1.72022 1.73012 1.74593 1.74690 1.77109 1.77726 1.78412 1.78700 1.80320 1.80458 1.82799 1.84072 1.84571 1.85563 1.87000 1.89321 1.89815 1.93280 1.93479 1.94329 1.94482 1.96457 1.97722 1.97967 1.99156 1.99459 2.00596 2.01914 2.02483 2.04435 2.04539 2.06207 2.07877 2.08277 2.09495 2.10503 2.15293 2.15832 2.17084 2.19392 2.19992 2.21193 2.23504 2.25495 2.25947 2.27147 2.27996 2.31102 2.33252 2.34323 2.37401 2.39676 2.40003 2.40803 2.42206 2.44022 2.45082 2.46303 2.46888 2.47667 2.51026 2.52917 2.55363 2.55488 2.59183 2.59418 2.59499 2.61218 2.61920 2.63196 2.65829 2.66597 2.68063 2.68378 2.69411 2.70454 2.72634 2.72671 2.73000 2.73899 2.74646 2.76393 2.77211 2.78289 2.78929 2.79361 2.80304 2.81686 2.83070 2.84168 2.84596 2.85496 2.86894 2.88616 2.88618 2.90512 2.91442 2.91972 2.94498 2.94984 2.95620 2.96316 2.99738 3.00028 3.00907 3.05531 3.05652 3.08333 3.09693 3.13099 3.19481 3.22278 3.26294 3.29648 3.35195 3.37740 3.40879 3.44545 3.49039 3.52564 3.53541 3.54587 3.56380 3.57464 3.62286 3.65172 3.69763 3.76511 3.79284 3.86936 3.87653 3.89884 3.90762 3.94426 3.94848 3.97427 3.98214 4.01293 4.06042 4.16381 4.19596 4.21568 4.31668 4.39142 4.43719 4.55587 4.56719 4.79558 4.85592 4.95332 5.33033 5.36240 23.64401 23.76313 23.86983 23.90005 23.91408 23.94374 23.95955 23.97127 24.00613 24.06389 24.07055 24.10574 24.12708 24.19910 35.61419 35.72327 35.73307 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.163996 -0.093379 -0.240976 -0.601913 -0.280103 -0.280286 1.226476 -0.931563 0.399567 -0.313043 -0.437467 -0.537501 -0.128062 0.838522 -0.446421 -0.830101 0.076162 0.176192 0.175563 0.174642 0.174648 0.175578 0.156330 0.185492 0.166184 0.185653 0.363994 0.148417 0.193320 0.158275 0.156046 0.153749 -0.00000 -1.06289068e+00 1.33655632e-01 1.35363631e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7016 0.3397 0.0003 2.7229 -82.1307 -90.6914 -106.3029 -4.6999 -0.0031 -0.0009 10.9110 2.3503 -13.2612 -4.6999 -0.0031 -0.0009 -39.2814 7.3320 0.0066 -4.4494 -11.2311 0.0053 -15.5962 1.3795 0.0045 0.0019 -4085.8793 -1938.7156 -193.6979 17.0621 0.1066 -79.7847 -0.0525 0.1268 -0.0928 -949.7576 -870.5489 -371.4096 -0.0407 0.0125 3.8341 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.005781 7.278E-9 4.772E-5 8.0613049,1.7980919,-9.8593968,3.5397757,0.0022822,-0.0006198 C01[X(C14H15N3)] -1.0618993 -0.1413164 -0.0001354 -0.000002519 0.000111684 0.000003788 -0.000048497 -0.000034036 -0.000001946 -0.000123670 -0.000007987 0.000003736 0.000095130 0.000206744 0.000003574 -0.000010190 -0.000111772 -0.000090358 -0.000010712 -0.000110748 0.000088215 -0.000067754 -0.000135766 -0.000001629 0.000045040 0.000010428 -0.000000833 0.000097130 0.000082433 0.000004692 0.000037046 -0.000095269 -0.000006298 0.000024480 -0.000011398 0.000000889 -0.000011799 0.000074896 -0.000000713 -0.000047130 0.000001430 0.000000303 0.000020229 -0.000039671 -0.000000442 0.000042888 -0.000002456 -0.000000098 -0.000065400 -0.000040184 -0.000000134 0.000035005 0.000029257 0.000000048 0.000013601 -0.000073745 0.000000336 0.000011222 0.000048249 0.000060733 -0.000022976 0.000016796 0.000021233 -0.000023188 0.000016616 -0.000021876 0.000011179 0.000048147 -0.000060812 -0.000012742 -0.000005557 0.000000007 -0.000009928 0.000002518 0.000000436 -0.000004687 0.000005779 0.000000535 -0.000008778 0.000004618 -0.000003108 0.000013986 0.000017430 -0.000000485 0.000007537 0.000011069 0.000000045 -0.000009870 -0.000007177 0.000000166 0.000006157 0.000004061 -0.000000017 0.000011971 -0.000009244 -0.000000024 0.000007241 -0.000007147 0.000000038 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7841,-.3642,-.0003;-1.421,1.9436,.0002;.7894,1.3798,.0001;-2.4055,-2.1615,-.0006;-1.5097,-3.1382,-.7478;-1.5102,-3.1382,.7472;-2.0837,-.7171,-.0003;-3.0915,.2428,-.0002;-2.7077,1.5889,.0001;-.5136,.9402,0;-3.7367,2.6825,.0001;2.0151,.7002,.0002;3.1749,1.499,.0001;2.1571,-.6966,.0003;4.4368,.9186,.0002;3.4322,-1.2632,.0003;4.5783,-.4713,.0003;-3.4662,-2.3826,-.0009;-.6503,-2.7142,-1.2534;-2.0021,-3.9517,-1.268;-2.0029,-3.9517,1.2671;-.6511,-2.7142,1.2534;-4.1371,-.0383,-.0002;-4.3825,2.5988,.8798;-3.2608,3.6636,.0022;-4.3798,2.6012,-.8818;.8573,2.3891,.0003;3.0766,2.5803,.0001;1.2784,-1.3213,.0003;5.3139,1.5569,.0002;3.5212,-2.3446,.0004;5.5631,-.9244,.0004; Gaussian 16 GINC-VELLON APULGAR Optimization cyprodinil CONF1 octanol EM64L-G16RevC.01 90 C1[X(C14H15N3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7841,-.3642,-.0003;-1.421,1.9436,.0002;.7894,1.3798,.0001;-2.4055,-2.1615,-.0006;-1.5097,-3.1382,-.7478;-1.5102,-3.1382,.7472;-2.0837,-.7171,-.0003;-3.0915,.2428,-.0002;-2.7077,1.5889,.0001;-.5136,.9402,0;-3.7367,2.6825,.0001;2.0151,.7002,.0002;3.1749,1.499,.0001;2.1571,-.6966,.0003;4.4368,.9186,.0002;3.4322,-1.2632,.0003;4.5783,-.4713,.0003;-3.4662,-2.3826,-.0009;-.6503,-2.7142,-1.2534;-2.0021,-3.9517,-1.268;-2.0029,-3.9517,1.2671;-.6511,-2.7142,1.2534;-4.1371,-.0383,-.0002;-4.3825,2.5988,.8798;-3.2608,3.6636,.0022;-4.3798,2.6012,-.8818;.8573,2.3891,.0003;3.0766,2.5803,.0001;1.2784,-1.3213,.0003;5.3139,1.5569,.0002;3.5212,-2.3446,.0004;5.5631,-.9244,.0004; Optimization cyprodinil 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 22 23 24 25 26 27 28 29 30 31 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/D/cyprodinil/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 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 7 10 9 10 10 12 27 5 6 7 18 6 19 20 21 22 8 9 23 11 24 25 26 13 14 15 28 16 29 17 30 17 31 32 1.3466 1.3322 1.3347 1.3528 1.3752 1.4015 1.0116 1.5214 1.5214 1.4799 1.0835 1.495 1.0835 1.0839 1.0839 1.0835 1.3918 1.3998 1.0827 1.5016 1.0945 1.0904 1.0945 1.4083 1.4039 1.3889 1.0858 1.3953 1.0782 1.3971 1.0848 1.3931 1.0851 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 7 9 10 10 12 5 5 6 6 7 4 4 6 6 19 4 4 5 5 21 1 1 4 7 7 9 2 2 8 1 1 2 9 9 9 24 24 25 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 10 10 7 7 10 10 9 9 12 12 27 27 10 10 27 27 7 7 18 18 7 7 18 18 5 5 6 6 18 18 19 19 20 20 1 1 4 4 7 7 23 23 2 2 2 8 8 8 3 3 14 14 3 3 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 31 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 10 10 9 9 10 10 10 10 10 10 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 8 2 3 8 11 1 3 1 2 1 2 13 14 13 14 19 20 19 20 21 22 21 22 1 8 1 8 1 8 21 22 21 22 9 23 9 23 2 11 2 11 24 25 26 24 25 26 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 -179.9953 0.0023 -0.0019 -179.9987 0.003 -179.9917 -0.0008 179.9963 -0.0142 179.9886 179.9956 -0.0016 179.9962 -0.0049 -0.0138 179.9852 0.3663 -141.6485 145.1469 3.1321 141.6398 -0.3748 -3.1303 -145.1448 -34.5043 145.4981 34.5473 -145.4503 -179.9839 0.0185 -147.4546 0.0016 0.0 147.4561 -0.0002 -179.9996 179.9974 -0.002 -0.0026 179.992 179.9968 -0.0087 -120.955 -0.1064 120.7273 59.0503 179.8989 -59.2675 179.9987 -0.0012 -0.0003 179.9998 -179.9988 0.0019 0.0001 -179.9992 0.0003 -179.9999 -179.9998 0.0001 -0.0001 179.9999 179.9993 -0.0007 -0.0002 179.9997 180.0 -0.0001 0.0001 -179.9999 -179.9999 0.0001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00066 0.00137 0.00261 0.00449 0.01013 0.01276 0.01588 0.01756 0.01767 0.01807 0.01862 0.01905 0.02050 0.02249 0.02286 0.02298 0.02417 0.02517 0.02664 0.02700 0.02849 0.02868 0.02987 0.03059 0.03224 0.03374 0.05068 0.05450 0.05627 0.05701 0.05983 0.07292 0.09152 0.10706 0.11190 0.11256 0.11760 0.12100 0.12191 0.12540 0.13316 0.13782 0.14193 0.15432 0.16555 0.17331 0.17587 0.18973 0.19320 0.20099 0.20670 0.21484 0.21998 0.22753 0.23605 0.23718 0.24992 0.26848 0.28503 0.31367 0.32376 0.33105 0.33196 0.33810 0.34050 0.34505 0.35219 0.35228 0.35298 0.35426 0.35495 0.35569 0.35672 0.35706 0.35808 0.36159 0.36425 0.36806 0.40010 0.42044 0.44102 0.45407 0.46223 0.46269 0.46493 0.49546 0.50175 0.52094 0.55345 0.61738 Angle between quadratic step and forces= 68.22 degrees. 1 2 0.00065528 0.00000054 0.00000052 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.54475 2.51743 2.52222 2.55647 2.59870 2.64845 1.91164 2.87502 2.87506 2.79656 2.04745 2.82514 2.04753 2.04825 2.04825 2.04753 2.63016 2.64525 2.04593 2.83757 2.06826 2.06057 2.06829 2.66127 2.65300 2.62464 2.05191 2.63675 2.03748 2.64006 2.04996 2.63254 2.05052 2.04855 2.04043 2.03709 2.30992 1.96334 2.00993 2.09274 2.03236 2.09266 2.03233 1.99548 2.03203 2.03759 2.05660 2.07120 2.01530 2.03761 2.03201 2.07123 2.05659 2.01530 2.05521 2.11543 2.11255 2.05407 2.11797 2.11115 2.11747 2.05681 2.10891 2.20189 2.10063 1.98066 1.92694 1.93501 1.92678 1.90167 1.87047 1.90155 2.03217 2.17844 2.07257 2.10740 2.08327 2.09252 2.09033 2.08745 2.10540 2.10335 2.08147 2.09836 2.11876 2.07112 2.09331 2.07397 2.10346 2.10576 -3.14151 0.00004 -0.00003 -3.14157 0.00005 -3.14145 -0.00001 3.14153 -0.00025 3.14139 3.14152 -0.00003 3.14153 -0.00008 -0.00024 3.14133 0.00639 -2.47223 2.53329 0.05467 2.47208 -0.00654 -0.05463 -2.53326 -0.60221 2.53942 0.60296 -2.53859 -3.14131 0.00032 -2.57357 0.00003 -0.00000 2.57359 -0.00000 -3.14158 3.14155 -0.00004 -0.00005 3.14145 3.14154 -0.00015 -2.11106 -0.00186 2.10709 1.03062 3.13983 -1.03441 3.14157 -0.00002 -0.00000 3.14159 -3.14157 0.00003 0.00000 -3.14158 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14158 -0.00001 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 -0.00008 -0.00011 -0.00004 -0.00010 -0.00001 0.00002 0.00002 0.00002 -0.00005 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00005 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00006 0.00005 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00006 0.00001 0.00001 0.00003 -0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00004 0.00003 -0.00004 0.00002 -0.00005 0.00001 -0.00002 -0.00001 0.00005 0.00001 -0.00005 -0.00001 -0.00002 0.00005 -0.00001 -0.00007 0.00008 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00004 0.00001 -0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00004 0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00028 -0.00028 0.00005 -0.00018 -0.00000 0.00003 0.00019 0.00015 -0.00038 0.00002 0.00009 -0.00000 -0.00007 -0.00007 -0.00001 -0.00001 0.00020 0.00005 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00019 0.00015 0.00003 -0.00007 0.00003 -0.00002 0.00002 0.00017 0.00003 0.00003 0.00016 -0.00003 -0.00012 0.00016 -0.00004 0.00048 -0.00090 0.00056 -0.00087 0.00044 -0.00058 -0.00013 -0.00086 0.00036 0.00072 -0.00014 -0.00057 0.00034 -0.00085 0.00072 -0.00014 -0.00026 0.00041 0.00010 -0.00004 -0.00006 -0.00002 0.00006 -0.00004 0.00004 0.00016 -0.00020 0.00015 0.00004 -0.00003 0.00004 -0.00009 -0.00012 0.00014 -0.00011 -0.00003 0.00001 0.00008 -0.00010 0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00014 -0.00009 0.00002 0.00004 -0.00007 -0.00004 -0.00003 0.00006 -0.00001 0.00001 0.00019 -0.00005 0.00002 0.00030 0.00023 0.00005 -0.00001 -0.00006 -0.00005 0.00019 0.00021 0.00124 0.00095 0.00142 0.00113 -0.00082 -0.00111 -0.00116 -0.00145 -0.00052 -0.00054 -0.00015 -0.00016 -0.00025 -0.00027 -0.00064 -0.00002 0.00000 0.00062 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00017 -0.00001 -0.00020 -0.00211 -0.00194 -0.00208 -0.00193 -0.00175 -0.00189 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00011 -0.00028 -0.00028 0.00005 -0.00018 -0.00000 0.00003 0.00019 0.00015 -0.00038 0.00002 0.00009 -0.00000 -0.00007 -0.00007 -0.00001 -0.00001 0.00020 0.00005 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00019 0.00015 0.00003 -0.00007 0.00003 -0.00002 0.00002 0.00017 0.00003 0.00003 0.00016 -0.00003 -0.00012 0.00016 -0.00004 0.00048 -0.00090 0.00056 -0.00087 0.00044 -0.00058 -0.00013 -0.00086 0.00036 0.00072 -0.00014 -0.00057 0.00034 -0.00085 0.00072 -0.00014 -0.00026 0.00041 0.00010 -0.00004 -0.00006 -0.00002 0.00006 -0.00004 0.00004 0.00016 -0.00020 0.00015 0.00004 -0.00003 0.00004 -0.00009 -0.00012 0.00014 -0.00011 -0.00003 0.00001 0.00008 -0.00010 0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00014 -0.00009 0.00002 0.00004 -0.00007 -0.00004 -0.00003 0.00006 -0.00001 0.00001 0.00019 -0.00005 0.00002 0.00030 0.00023 0.00005 -0.00001 -0.00006 -0.00005 0.00019 0.00021 0.00124 0.00095 0.00142 0.00113 -0.00082 -0.00111 -0.00116 -0.00145 -0.00052 -0.00054 -0.00015 -0.00016 -0.00025 -0.00027 -0.00064 -0.00002 0.00000 0.00062 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00017 -0.00001 -0.00020 -0.00211 -0.00194 -0.00208 -0.00193 -0.00175 -0.00189 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 2.54486 2.51715 2.52194 2.55652 2.59852 2.64844 1.91168 2.87520 2.87521 2.79618 2.04747 2.82523 2.04753 2.04818 2.04818 2.04753 2.63014 2.64545 2.04597 2.83755 2.06826 2.06058 2.06834 2.66122 2.65319 2.62479 2.05194 2.63668 2.03751 2.64004 2.04997 2.63271 2.05055 2.04858 2.04059 2.03706 2.30980 1.96350 2.00989 2.09323 2.03146 2.09322 2.03146 1.99592 2.03145 2.03746 2.05574 2.07157 2.01603 2.03746 2.03144 2.07157 2.05574 2.01603 2.05507 2.11516 2.11296 2.05417 2.11792 2.11109 2.11745 2.05686 2.10887 2.20193 2.10080 1.98046 1.92708 1.93506 1.92675 1.90171 1.87038 1.90143 2.03231 2.17833 2.07254 2.10741 2.08335 2.09243 2.09038 2.08740 2.10540 2.10335 2.08147 2.09837 2.11871 2.07126 2.09322 2.07399 2.10350 2.10569 -3.14155 0.00001 0.00003 -3.14158 0.00006 -3.14125 -0.00006 3.14155 0.00005 -3.14156 3.14156 -0.00004 3.14147 -0.00013 -0.00005 3.14154 0.00763 -2.47128 2.53471 0.05579 2.47126 -0.00765 -0.05579 -2.53470 -0.60274 2.53888 0.60281 -2.53875 -3.14157 0.00005 -2.57421 0.00000 -0.00000 2.57421 -0.00001 -3.14157 3.14155 -0.00000 -0.00003 3.14128 3.14153 -0.00035 -2.11318 -0.00379 2.10501 1.02869 3.13808 -1.03630 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000024 0.002880 0.000655 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.866323e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 481 A 464 A 464 732 481 60 60 1113.3939241052 32 32 32 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 -0.0257184220 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.394054 0.000000 2.348934 2.281208 0.000000 2.420643 4.221529 4.769577 0.000000 2.963144 5.137276 5.124195 1.521393 0.000000 2.963284 5.137162 5.124326 1.521416 1.495001 0.000000 1.346624 2.741950 3.556906 1.479876 2.598018 2.597976 0.000000 2.385932 2.383981 4.044091 2.500268 3.806826 3.806605 1.391819 0.000000 2.741375 1.334699 3.503413 3.762640 4.933581 4.933375 2.388991 1.399808 0.000000 1.332168 1.352826 1.375174 3.633229 4.264356 4.264387 2.282933 2.670613 2.288031 0.000000 4.242697 2.430726 4.709874 5.023666 6.276915 6.276672 3.780226 2.523635 1.501575 3.663883 0.000000 2.994705 3.654174 1.401497 5.266035 5.264617 5.264835 4.336852 5.127064 4.805735 2.540062 6.083829 0.000000 4.375504 4.617396 2.388465 6.673866 6.633834 6.634100 5.706434 6.391114 5.883346 3.730593 7.012228 1.408286 0.000000 2.959931 4.446731 2.486338 4.792065 4.468391 4.468621 4.240821 5.332041 5.374974 3.132378 6.793777 1.403910 2.419947 0.000000 5.376129 5.946775 3.676374 7.503596 7.237193 7.237502 6.722437 7.558557 7.175874 4.950400 8.361630 2.431494 1.388901 2.793820 0.000000 4.311057 5.816965 3.737605 5.906422 5.338284 5.338566 5.542805 6.695283 6.770037 4.519327 8.183020 2.421345 2.774106 1.395307 2.401954 0.000000 5.363439 6.467081 4.216863 7.185432 6.688442 6.688758 6.666463 7.702974 7.571695 5.283896 8.892999 2.818186 2.418928 2.431615 1.397057 1.393080 0.000000 3.356716 4.785215 5.680300 1.083466 2.226374 2.226378 2.164538 2.651931 4.043274 4.445086 5.072320 6.288698 7.692243 5.870638 8.564716 6.988615 8.268415 0.000000 2.666615 4.884739 4.517189 2.226187 1.083506 2.218487 2.759200 4.034112 4.931685 3.865835 6.342105 4.509265 5.827020 3.677509 6.375475 4.510408 5.825833 3.099712 0.000000 3.995060 6.058047 6.150205 2.230169 1.083889 2.228170 3.475056 4.515265 5.727507 5.268204 6.973510 6.275752 7.623540 5.431659 8.172270 6.194145 7.551321 2.492255 1.832707 0.000000 3.995232 6.057877 6.150381 2.230201 2.228185 1.083888 3.475000 4.514947 5.727200 5.268239 6.973134 6.276055 7.623923 5.431974 8.172725 6.194553 7.551789 2.492268 3.116704 2.535088 0.000000 2.666851 4.884512 4.517415 2.226198 2.218486 1.083508 2.759108 4.033737 4.931312 3.865866 6.341675 4.509676 5.827512 3.677968 6.376053 4.510967 5.826437 3.099704 2.506817 3.116696 1.832707 0.000000 3.368773 3.362257 5.126534 2.739780 4.131724 4.131416 2.162698 1.082657 2.165845 3.753269 2.750146 6.196318 7.471829 6.328511 8.627052 7.667719 8.726091 2.438357 4.570410 4.634642 4.634175 4.569920 0.000000 4.743699 3.158082 5.385998 5.229210 6.619306 6.417274 4.129739 2.827001 2.144435 4.300410 1.094476 6.731142 7.687558 7.375643 9.020899 8.761190 9.512891 5.140949 6.834357 7.293036 6.980125 6.503210 2.790885 0.000000 4.728363 2.518604 4.649755 5.887621 7.063513 7.062905 4.536121 3.425038 2.147138 3.868341 1.090407 6.051224 6.790024 6.954504 8.172375 8.310824 8.862772 6.049669 7.004858 7.822424 7.821487 7.003803 3.804218 1.778281 0.000000 4.743398 3.156692 5.384261 5.230525 6.418434 6.620387 4.130437 2.828291 2.144338 4.299291 1.094493 6.729512 7.685457 7.374586 9.018896 8.760072 9.511323 5.142847 6.503950 6.981647 7.294417 6.834940 2.793436 1.761546 1.778215 0.000000 3.205467 2.321505 1.011598 5.599535 6.059154 6.059233 4.277614 4.494478 3.653768 1.994681 4.603389 2.047694 2.482667 3.348266 3.869723 4.468712 4.693333 6.439094 5.467046 7.070373 7.070479 5.467170 5.553052 5.317300 4.310849 5.315099 0.000000 4.855437 4.542495 2.583120 7.248392 7.368488 7.368741 6.123838 6.596232 5.868709 3.947102 6.814093 2.159137 1.085826 3.403436 2.147388 3.859930 3.401057 8.212112 6.594920 8.370646 8.371015 6.595377 7.674277 7.510881 6.429361 7.508398 2.227518 0.000000 2.273687 4.236250 2.744965 3.778490 3.410847 3.411017 3.415857 4.641342 4.935401 2.885379 6.417256 2.151487 3.398609 1.078190 3.872008 2.154617 3.407636 4.861807 2.689162 4.391872 4.392092 2.689514 5.565313 6.941626 6.741888 6.941072 3.734198 4.296056 0.000000 6.393434 6.746023 4.527945 8.568315 8.316496 8.316820 7.739167 8.507537 8.021713 5.860039 9.120345 3.408242 2.139774 3.878548 1.084791 3.390216 2.157418 9.623373 7.442106 9.245287 9.245773 7.442705 9.584644 9.791851 8.829741 9.789597 4.533628 2.460267 4.956736 0.000000 4.738960 6.543271 4.618886 5.929553 5.147753 5.148026 5.836377 7.100910 7.367005 5.202880 8.828912 3.396925 3.859150 2.139368 3.389229 1.085090 2.151014 6.987513 4.371488 5.890483 5.890883 4.372031 7.998016 9.363765 9.060623 9.362988 5.431825 4.944976 2.465297 4.293640 0.000000 6.371862 7.550035 5.300676 8.064089 7.448826 7.449159 7.649560 8.732972 8.644274 6.356331 9.974768 3.902229 3.402327 3.413590 2.159889 2.157687 1.084046 9.146294 6.586469 8.246508 8.247012 6.587101 9.740549 10.587812 9.945400 10.586260 5.755299 4.297126 4.303092 2.493689 2.487271 0.000000 C14H15N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7714,.3393,.0003;-1.3917,-1.973,-.0002;.8146,-1.3933,-.0001;-2.4058,2.1249,.0006;-1.517,3.108,.7478;-1.5175,3.108,-.7472;-2.0735,.6828,.0003;-3.0744,-.2843,.0002;-2.6809,-1.6277,-.0001;-.4915,-.9631,0;-3.702,-2.7287,-.0001;2.0354,-.7048,-.0002;3.2009,-1.4953,-.0001;2.1673,.6929,-.0003;4.4585,-.9058,-.0002;3.4383,1.2687,-.0003;4.59,.485,-.0003;-3.468,2.3383,.0009;-.6545,2.6902,1.2534;-2.0152,3.9179,1.268;-2.016,3.9179,-1.2671;-.6554,2.6902,-1.2534;-4.1219,-.0108,.0002;-4.3484,-2.6496,-.8798;-3.219,-3.7063,-.0022;-4.3456,-2.652,.8818;.8898,-2.4021,-.0003;3.1104,-2.5773,-.0001;1.2841,1.3112,-.0003;5.3403,-1.5377,-.0002;3.5195,2.3507,-.0004;5.5716,.9452,-.0004; 0.7198157 0.3075654 0.2194918 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= 464 RedAO= T EigKep= 1.16D-06 NBF= 464 NBsUse= 463 1.00D-06 EigRej= 7.71D-07 NBFU= 463 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= 479 479 479 479 479 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -707.005780967993 -707.005780968 1 7.037983100022e+02 -3.869577976663e+03 1.345411482917e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324148824 LenY= 11323916982 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9887 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=5875108513. 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= 107880 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.44D-14 1.01D-09 XBig12= 3.22D+02 1.27D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.44D-14 1.01D-09 XBig12= 4.52D+01 1.13D+00. 96 vectors produced by pass 2 Test12= 2.44D-14 1.01D-09 XBig12= 2.70D-01 6.20D-02. 96 vectors produced by pass 3 Test12= 2.44D-14 1.01D-09 XBig12= 8.83D-04 2.85D-03. 96 vectors produced by pass 4 Test12= 2.44D-14 1.01D-09 XBig12= 1.56D-06 1.09D-04. 93 vectors produced by pass 5 Test12= 2.44D-14 1.01D-09 XBig12= 2.45D-09 4.56D-06. 35 vectors produced by pass 6 Test12= 2.44D-14 1.01D-09 XBig12= 3.75D-12 2.10D-07. 3 vectors produced by pass 7 Test12= 2.44D-14 1.01D-09 XBig12= 4.66D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 611 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.008 14.584 296.167 -0.012 0.003 154.713 375.412 12.816 328.905 -0.011 0.003 176.370 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16060.300S 2023-01-11T18:19:17.000 -14.34857 -14.30935 -14.30568 -10.27953 -10.22882 -10.22868 -10.22495 -10.18391 -10.17509 -10.17373 -10.17368 -10.17366 -10.17340 -10.16813 -10.16752 -10.16723 -10.16369 -1.01051 -0.93903 -0.90098 -0.85818 -0.85022 -0.79410 -0.74920 -0.74049 -0.72886 -0.66485 -0.65157 -0.61787 -0.60110 -0.59314 -0.58075 -0.53895 -0.52895 -0.51414 -0.48999 -0.48263 -0.46997 -0.45623 -0.45252 -0.44150 -0.43293 -0.42102 -0.41794 -0.39877 -0.39045 -0.38927 -0.37283 -0.36758 -0.36555 -0.34932 -0.34622 -0.32096 -0.31221 -0.30758 -0.28572 -0.26189 -0.25872 -0.25688 -0.21060 -0.03840 -0.02804 -0.01474 0.00501 0.01362 0.01408 0.01788 0.02748 0.02862 0.02995 0.03811 0.04901 0.05104 0.05177 0.05833 0.06135 0.06599 0.07455 0.07718 0.08074 0.08261 0.08469 0.09198 0.09648 0.10569 0.10696 0.10699 0.10774 0.11965 0.12264 0.13104 0.13474 0.13489 0.13808 0.13830 0.14187 0.14746 0.14995 0.15604 0.16099 0.16181 0.16510 0.16970 0.17481 0.17833 0.18271 0.18720 0.19347 0.19450 0.19659 0.19964 0.20205 0.20533 0.20831 0.21233 0.21634 0.21703 0.21902 0.21908 0.22606 0.22918 0.23028 0.23374 0.24053 0.24377 0.24507 0.25095 0.25217 0.25948 0.26649 0.26978 0.27189 0.27430 0.27544 0.28295 0.28323 0.28721 0.28823 0.29585 0.30021 0.30380 0.30629 0.31051 0.31783 0.31965 0.32661 0.33741 0.33901 0.34286 0.34471 0.35435 0.35616 0.35977 0.37415 0.37756 0.38282 0.39073 0.39750 0.41791 0.43293 0.43507 0.43975 0.45300 0.47046 0.48266 0.49213 0.49546 0.49836 0.50831 0.51778 0.52801 0.53711 0.54094 0.54134 0.54790 0.55804 0.56786 0.57632 0.58375 0.58596 0.58658 0.59295 0.60804 0.60930 0.62274 0.62705 0.63496 0.63698 0.64732 0.64965 0.65714 0.66133 0.66882 0.67682 0.68259 0.68713 0.69134 0.69795 0.69964 0.70729 0.71374 0.71821 0.72395 0.72684 0.73223 0.73598 0.75093 0.75409 0.76492 0.77357 0.78219 0.80691 0.81182 0.81529 0.82556 0.83615 0.84025 0.85297 0.86244 0.87000 0.88137 0.88576 0.89603 0.90270 0.91652 0.91968 0.92506 0.93620 0.95495 0.96046 0.96883 0.97691 0.98486 0.99315 1.00263 1.01016 1.01590 1.01863 1.03257 1.05642 1.06431 1.07817 1.08412 1.09217 1.10170 1.10250 1.11632 1.13565 1.13745 1.15611 1.16150 1.17559 1.20075 1.20509 1.21886 1.22241 1.24222 1.27636 1.32915 1.33930 1.36742 1.37412 1.38760 1.40144 1.42091 1.42753 1.44515 1.46207 1.48114 1.50457 1.51864 1.52443 1.53487 1.54217 1.54718 1.55529 1.56097 1.56505 1.56946 1.57177 1.57457 1.58289 1.59347 1.61238 1.63538 1.63581 1.64581 1.64926 1.66377 1.66981 1.67097 1.68903 1.69859 1.71447 1.72022 1.73012 1.74593 1.74690 1.77109 1.77726 1.78412 1.78700 1.80320 1.80458 1.82799 1.84072 1.84571 1.85563 1.87000 1.89321 1.89815 1.93280 1.93479 1.94329 1.94482 1.96457 1.97722 1.97967 1.99156 1.99459 2.00596 2.01914 2.02483 2.04435 2.04539 2.06207 2.07877 2.08277 2.09495 2.10503 2.15293 2.15832 2.17084 2.19392 2.19992 2.21193 2.23504 2.25495 2.25947 2.27147 2.27996 2.31102 2.33252 2.34323 2.37401 2.39676 2.40003 2.40803 2.42206 2.44022 2.45082 2.46303 2.46888 2.47667 2.51026 2.52917 2.55363 2.55488 2.59183 2.59418 2.59499 2.61218 2.61920 2.63196 2.65829 2.66597 2.68063 2.68378 2.69411 2.70454 2.72634 2.72672 2.73000 2.73899 2.74646 2.76393 2.77211 2.78289 2.78929 2.79361 2.80304 2.81686 2.83070 2.84168 2.84596 2.85496 2.86894 2.88616 2.88618 2.90512 2.91442 2.91972 2.94498 2.94984 2.95620 2.96316 2.99738 3.00028 3.00907 3.05531 3.05652 3.08333 3.09693 3.13099 3.19481 3.22278 3.26294 3.29648 3.35195 3.37740 3.40879 3.44545 3.49039 3.52564 3.53541 3.54587 3.56380 3.57464 3.62286 3.65172 3.69763 3.76511 3.79284 3.86936 3.87653 3.89884 3.90762 3.94426 3.94848 3.97427 3.98214 4.01293 4.06042 4.16381 4.19596 4.21568 4.31668 4.39142 4.43719 4.55587 4.56719 4.79558 4.85592 4.95332 5.33033 5.36240 23.64401 23.76313 23.86983 23.90005 23.91408 23.94374 23.95955 23.97127 24.00613 24.06389 24.07055 24.10574 24.12708 24.19910 35.61419 35.72327 35.73307 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.163995 -0.093379 -0.240976 -0.601913 -0.280103 -0.280286 1.226477 -0.931563 0.399566 -0.313043 -0.437467 -0.537501 -0.128062 0.838522 -0.446421 -0.830101 0.076163 0.176192 0.175563 0.174642 0.174648 0.175578 0.156330 0.185492 0.166184 0.185653 0.363994 0.148417 0.193320 0.158275 0.156046 0.153749 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C C C C C C C C -0.163995 -0.093379 0.123018 -0.425721 0.070102 0.069939 1.226477 -0.775233 0.399566 -0.313043 0.099862 -0.537501 0.020355 1.031842 -0.288145 -0.674055 0.229912 -0.00000 -1.06289003e+00 1.33656751e-01 1.35370032e-04 3.64008477e+02 1.45835037e+01 2.96167494e+02 -1.16055968e-02 2.74088545e-03 1.54713462e+02 -95.1668 -8.1809 -0.0005 0.0006 0.0010 3.5067 6.6545 21.2097 40.0282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -95.1443 20.9097 39.9350 56.7951 76.3966 136.5647 170.6847 177.7562 200.9787 244.3680 255.5402 302.5127 334.4052 342.9611 419.0392 452.2397 516.4693 552.6845 565.6133 597.1073 607.3959 626.4857 639.0389 703.0334 705.7368 730.8481 765.3277 797.9639 803.0178 818.6043 840.5680 844.6043 847.6430 870.0303 912.1539 915.0011 970.5286 987.9585 993.4268 1001.5972 1004.2809 1008.6321 1042.6197 1045.0414 1053.6006 1055.7790 1078.9949 1102.6955 1121.3982 1142.8261 1177.7862 1178.5691 1194.4000 1200.6711 1217.7339 1249.2635 1275.5051 1315.6259 1332.5316 1352.8495 1383.6582 1400.1075 1435.1043 1450.1931 1457.9219 1464.5659 1464.9355 1481.0824 1494.4385 1518.8296 1556.4028 1587.9812 1608.3504 1630.2781 1638.4366 3030.0659 3083.6567 3120.2494 3123.0514 3124.9392 3155.6540 3164.2652 3167.0271 3173.8698 3188.3878 3195.8580 3205.5571 3218.5931 3239.4507 3594.1883 1.0261 3.7389 4.1649 3.3532 4.6339 2.8556 5.1608 3.9177 4.1622 3.5822 5.1108 4.7633 3.4723 4.8501 2.9865 3.9812 2.8345 5.4404 1.1405 4.0187 3.1615 5.2336 4.7086 2.6959 2.8272 6.2371 1.7250 1.0943 3.7170 2.5316 1.3316 1.2678 5.1773 3.3126 1.4383 2.0817 3.0049 1.3470 7.1459 1.2776 2.3305 4.2806 2.0917 1.3515 1.6280 2.0005 1.2873 1.5894 1.1392 2.2280 1.4106 1.1571 1.3582 1.1398 2.0907 3.0613 4.8879 2.5697 2.6260 1.9172 2.7469 1.2949 2.0342 1.0886 1.4313 2.0699 1.0462 1.9434 2.1827 2.2336 2.7500 5.3518 5.9295 3.1769 5.6848 1.0377 1.1003 1.0500 1.0583 1.1021 1.0879 1.0884 1.0907 1.0930 1.0976 1.0930 1.1201 1.1167 1.0923 1.0763 0.0055 0.0010 0.0039 0.0064 0.0159 0.0314 0.0886 0.0729 0.0991 0.1260 0.1966 0.2568 0.2288 0.3361 0.3090 0.4797 0.4455 0.9791 0.2150 0.8442 0.6872 1.2102 1.1329 0.7851 0.8296 1.9629 0.5953 0.4105 1.4122 0.9995 0.5543 0.5329 2.1917 1.4774 0.7051 1.0269 1.6676 0.7746 4.1551 0.7551 1.3849 2.5658 1.3397 0.8696 1.0648 1.3138 0.8830 1.1387 0.8441 1.7145 1.1529 0.9470 1.1416 0.9681 1.8266 2.8149 4.6853 2.6206 2.7472 2.0673 3.0985 1.4956 2.4684 1.3488 1.7925 2.6158 1.3228 2.5117 2.8721 3.0359 3.9249 7.9513 9.0371 4.9748 8.9913 5.6133 6.1644 6.0234 6.0815 6.3408 6.3828 6.4206 6.4457 6.4872 6.5742 6.5775 6.7813 6.8161 6.7534 8.1920 0.4036 0.2351 1.5394 1.2714 0.5018 0.4955 4.7508 1.9749 0.0218 2.0309 3.1489 4.3527 0.5072 5.3644 0.0086 1.0486 24.4191 6.2903 89.4459 4.6554 16.2185 0.7513 11.7574 60.6402 10.0785 9.8811 108.0842 7.7853 4.5061 30.9800 27.0064 0.2651 3.4830 37.4939 12.5053 7.9337 123.3621 0.0479 13.6652 0.5291 2.1885 7.8045 11.2741 29.9736 7.9655 29.5646 8.4760 18.0706 2.5615 1.5954 13.0961 10.6900 0.7052 28.5132 10.4006 141.8282 29.7683 85.4472 2.1408 0.1694 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7841,-.3642,-.0003;-1.421,1.9436,.0002;.7894,1.3798,.0001;-2.4055,-2.1615,-.0006;-1.5097,-3.1382,-.7478;-1.5102,-3.1382,.7472;-2.0837,-.7171,-.0003;-3.0915,.2428,-.0002;-2.7077,1.5889,.0001;-.5136,.9402,0;-3.7367,2.6825,.0001;2.0151,.7002,.0002;3.1749,1.499,.0001;2.1571,-.6966,.0003;4.4368,.9186,.0002;3.4322,-1.2632,.0003;4.5783,-.4713,.0003;-3.4662,-2.3826,-.0009;-.6503,-2.7142,-1.2534;-2.0021,-3.9517,-1.268;-2.0029,-3.9517,1.2671;-.6511,-2.7142,1.2534;-4.1371,-.0383,-.0002;-4.3825,2.5988,.8798;-3.2608,3.6636,.0022;-4.3798,2.6012,-.8818;.8573,2.3891,.0003;3.0766,2.5803,.0001;1.2784,-1.3213,.0003;5.3139,1.5569,.0002;3.5212,-2.3446,.0004;5.5631,-.9244,.0004; Gaussian 16 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C14H15N3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7841,-.3642,-.0003;-1.421,1.9436,.0002;.7894,1.3798,.0001;-2.4055,-2.1615,-.0006;-1.5097,-3.1382,-.7478;-1.5102,-3.1382,.7472;-2.0837,-.7171,-.0003;-3.0915,.2428,-.0002;-2.7077,1.5889,.0001;-.5136,.9402,0;-3.7367,2.6825,.0001;2.0151,.7002,.0002;3.1749,1.499,.0001;2.1571,-.6966,.0003;4.4368,.9186,.0002;3.4322,-1.2632,.0003;4.5783,-.4713,.0003;-3.4662,-2.3826,-.0009;-.6503,-2.7142,-1.2534;-2.0021,-3.9517,-1.268;-2.0029,-3.9517,1.2671;-.6511,-2.7142,1.2534;-4.1371,-.0383,-.0002;-4.3825,2.5988,.8798;-3.2608,3.6636,.0022;-4.3798,2.6012,-.8818;.8573,2.3891,.0003;3.0766,2.5803,.0001;1.2784,-1.3213,.0003;5.3139,1.5569,.0002;3.5212,-2.3446,.0004;5.5631,-.9244,.0004; oldchk=/home/apulgar/almacen/pesticidas/D/cyprodinil/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 cyprodinil 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 22 23 24 25 26 27 28 29 30 31 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 481 A 464 A 464 732 481 60 60 1113.3939241052 32 32 32 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 -0.0257184220 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.394054 0.000000 2.348934 2.281208 0.000000 2.420643 4.221529 4.769577 0.000000 2.963144 5.137276 5.124195 1.521393 0.000000 2.963284 5.137162 5.124326 1.521416 1.495001 0.000000 1.346624 2.741950 3.556906 1.479876 2.598018 2.597976 0.000000 2.385932 2.383981 4.044091 2.500268 3.806826 3.806605 1.391819 0.000000 2.741375 1.334699 3.503413 3.762640 4.933581 4.933375 2.388991 1.399808 0.000000 1.332168 1.352826 1.375174 3.633229 4.264356 4.264387 2.282933 2.670613 2.288031 0.000000 4.242697 2.430726 4.709874 5.023666 6.276915 6.276672 3.780226 2.523635 1.501575 3.663883 0.000000 2.994705 3.654174 1.401497 5.266035 5.264617 5.264835 4.336852 5.127064 4.805735 2.540062 6.083829 0.000000 4.375504 4.617396 2.388465 6.673866 6.633834 6.634100 5.706434 6.391114 5.883346 3.730593 7.012228 1.408286 0.000000 2.959931 4.446731 2.486338 4.792065 4.468391 4.468621 4.240821 5.332041 5.374974 3.132378 6.793777 1.403910 2.419947 0.000000 5.376129 5.946775 3.676374 7.503596 7.237193 7.237502 6.722437 7.558557 7.175874 4.950400 8.361630 2.431494 1.388901 2.793820 0.000000 4.311057 5.816965 3.737605 5.906422 5.338284 5.338566 5.542805 6.695283 6.770037 4.519327 8.183020 2.421345 2.774106 1.395307 2.401954 0.000000 5.363439 6.467081 4.216863 7.185432 6.688442 6.688758 6.666463 7.702974 7.571695 5.283896 8.892999 2.818186 2.418928 2.431615 1.397057 1.393080 0.000000 3.356716 4.785215 5.680300 1.083466 2.226374 2.226378 2.164538 2.651931 4.043274 4.445086 5.072320 6.288698 7.692243 5.870638 8.564716 6.988615 8.268415 0.000000 2.666615 4.884739 4.517189 2.226187 1.083506 2.218487 2.759200 4.034112 4.931685 3.865835 6.342105 4.509265 5.827020 3.677509 6.375475 4.510408 5.825833 3.099712 0.000000 3.995060 6.058047 6.150205 2.230169 1.083889 2.228170 3.475056 4.515265 5.727507 5.268204 6.973510 6.275752 7.623540 5.431659 8.172270 6.194145 7.551321 2.492255 1.832707 0.000000 3.995232 6.057877 6.150381 2.230201 2.228185 1.083888 3.475000 4.514947 5.727200 5.268239 6.973134 6.276055 7.623923 5.431974 8.172725 6.194553 7.551789 2.492268 3.116704 2.535088 0.000000 2.666851 4.884512 4.517415 2.226198 2.218486 1.083508 2.759108 4.033737 4.931312 3.865866 6.341675 4.509676 5.827512 3.677968 6.376053 4.510967 5.826437 3.099704 2.506817 3.116696 1.832707 0.000000 3.368773 3.362257 5.126534 2.739780 4.131724 4.131416 2.162698 1.082657 2.165845 3.753269 2.750146 6.196318 7.471829 6.328511 8.627052 7.667719 8.726091 2.438357 4.570410 4.634642 4.634175 4.569920 0.000000 4.743699 3.158082 5.385998 5.229210 6.619306 6.417274 4.129739 2.827001 2.144435 4.300410 1.094476 6.731142 7.687558 7.375643 9.020899 8.761190 9.512891 5.140949 6.834357 7.293036 6.980125 6.503210 2.790885 0.000000 4.728363 2.518604 4.649755 5.887621 7.063513 7.062905 4.536121 3.425038 2.147138 3.868341 1.090407 6.051224 6.790024 6.954504 8.172375 8.310824 8.862772 6.049669 7.004858 7.822424 7.821487 7.003803 3.804218 1.778281 0.000000 4.743398 3.156692 5.384261 5.230525 6.418434 6.620387 4.130437 2.828291 2.144338 4.299291 1.094493 6.729512 7.685457 7.374586 9.018896 8.760072 9.511323 5.142847 6.503950 6.981647 7.294417 6.834940 2.793436 1.761546 1.778215 0.000000 3.205467 2.321505 1.011598 5.599535 6.059154 6.059233 4.277614 4.494478 3.653768 1.994681 4.603389 2.047694 2.482667 3.348266 3.869723 4.468712 4.693333 6.439094 5.467046 7.070373 7.070479 5.467170 5.553052 5.317300 4.310849 5.315099 0.000000 4.855437 4.542495 2.583120 7.248392 7.368488 7.368741 6.123838 6.596232 5.868709 3.947102 6.814093 2.159137 1.085826 3.403436 2.147388 3.859930 3.401057 8.212112 6.594920 8.370646 8.371015 6.595377 7.674277 7.510881 6.429361 7.508398 2.227518 0.000000 2.273687 4.236250 2.744965 3.778490 3.410847 3.411017 3.415857 4.641342 4.935401 2.885379 6.417256 2.151487 3.398609 1.078190 3.872008 2.154617 3.407636 4.861807 2.689162 4.391872 4.392092 2.689514 5.565313 6.941626 6.741888 6.941072 3.734198 4.296056 0.000000 6.393434 6.746023 4.527945 8.568315 8.316496 8.316820 7.739167 8.507537 8.021713 5.860039 9.120345 3.408242 2.139774 3.878548 1.084791 3.390216 2.157418 9.623373 7.442106 9.245287 9.245773 7.442705 9.584644 9.791851 8.829741 9.789597 4.533628 2.460267 4.956736 0.000000 4.738960 6.543271 4.618886 5.929553 5.147753 5.148026 5.836377 7.100910 7.367005 5.202880 8.828912 3.396925 3.859150 2.139368 3.389229 1.085090 2.151014 6.987513 4.371488 5.890483 5.890883 4.372031 7.998016 9.363765 9.060623 9.362988 5.431825 4.944976 2.465297 4.293640 0.000000 6.371862 7.550035 5.300676 8.064089 7.448826 7.449159 7.649560 8.732972 8.644274 6.356331 9.974768 3.902229 3.402327 3.413590 2.159889 2.157687 1.084046 9.146294 6.586469 8.246508 8.247012 6.587101 9.740549 10.587812 9.945400 10.586260 5.755299 4.297126 4.303092 2.493689 2.487271 0.000000 C14H15N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7714,.3393,.0003;-1.3917,-1.973,-.0002;.8146,-1.3933,-.0001;-2.4058,2.1249,.0006;-1.517,3.108,.7478;-1.5175,3.108,-.7472;-2.0735,.6828,.0003;-3.0744,-.2843,.0002;-2.6809,-1.6277,-.0001;-.4915,-.9631,0;-3.702,-2.7287,-.0001;2.0354,-.7048,-.0002;3.2009,-1.4953,-.0001;2.1673,.6929,-.0003;4.4585,-.9058,-.0002;3.4383,1.2687,-.0003;4.59,.485,-.0003;-3.468,2.3383,.0009;-.6545,2.6902,1.2534;-2.0152,3.9179,1.268;-2.016,3.9179,-1.2671;-.6554,2.6902,-1.2534;-4.1219,-.0108,.0002;-4.3484,-2.6496,-.8798;-3.219,-3.7063,-.0022;-4.3456,-2.652,.8818;.8898,-2.4021,-.0003;3.1104,-2.5773,-.0001;1.2841,1.3112,-.0003;5.3403,-1.5377,-.0002;3.5195,2.3507,-.0004;5.5716,.9452,-.0004; 0.7198157 0.3075654 0.2194918 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= 464 RedAO= T EigKep= 1.16D-06 NBF= 464 NBsUse= 463 1.00D-06 EigRej= 7.71D-07 NBFU= 463 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= 479 479 479 479 479 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -707.005780967995 -707.005780968 1 7.037983121671e+02 -3.869577972599e+03 1.345411476688e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324148824 LenY= 11323916982 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. PT201.300S 2023-01-11T18:19:43.000 -14.34857 -14.30935 -14.30568 -10.27953 -10.22882 -10.22868 -10.22495 -10.18391 -10.17509 -10.17373 -10.17368 -10.17366 -10.17340 -10.16813 -10.16752 -10.16723 -10.16369 -1.01051 -0.93903 -0.90098 -0.85818 -0.85022 -0.79410 -0.74920 -0.74049 -0.72886 -0.66485 -0.65157 -0.61787 -0.60110 -0.59314 -0.58075 -0.53895 -0.52895 -0.51414 -0.48999 -0.48263 -0.46997 -0.45623 -0.45252 -0.44150 -0.43293 -0.42102 -0.41794 -0.39877 -0.39045 -0.38927 -0.37283 -0.36758 -0.36555 -0.34932 -0.34622 -0.32096 -0.31221 -0.30758 -0.28572 -0.26189 -0.25872 -0.25688 -0.21060 -0.03840 -0.02804 -0.01474 0.00501 0.01362 0.01408 0.01788 0.02748 0.02862 0.02995 0.03811 0.04901 0.05104 0.05177 0.05833 0.06135 0.06599 0.07455 0.07718 0.08074 0.08261 0.08469 0.09198 0.09648 0.10569 0.10696 0.10699 0.10774 0.11965 0.12264 0.13104 0.13474 0.13489 0.13808 0.13830 0.14187 0.14746 0.14995 0.15604 0.16099 0.16181 0.16510 0.16970 0.17481 0.17833 0.18271 0.18720 0.19347 0.19450 0.19659 0.19964 0.20205 0.20533 0.20831 0.21233 0.21634 0.21703 0.21902 0.21908 0.22606 0.22918 0.23028 0.23374 0.24053 0.24377 0.24507 0.25095 0.25217 0.25948 0.26649 0.26978 0.27189 0.27430 0.27544 0.28295 0.28323 0.28721 0.28823 0.29585 0.30021 0.30380 0.30629 0.31051 0.31783 0.31965 0.32661 0.33741 0.33901 0.34286 0.34471 0.35435 0.35616 0.35977 0.37415 0.37756 0.38282 0.39073 0.39750 0.41791 0.43293 0.43507 0.43975 0.45300 0.47046 0.48266 0.49213 0.49546 0.49836 0.50831 0.51778 0.52801 0.53711 0.54094 0.54134 0.54790 0.55804 0.56786 0.57632 0.58375 0.58596 0.58658 0.59295 0.60804 0.60930 0.62274 0.62705 0.63496 0.63698 0.64732 0.64965 0.65714 0.66133 0.66882 0.67682 0.68259 0.68713 0.69134 0.69795 0.69964 0.70729 0.71374 0.71821 0.72395 0.72684 0.73223 0.73598 0.75093 0.75409 0.76492 0.77357 0.78219 0.80691 0.81182 0.81529 0.82556 0.83615 0.84025 0.85297 0.86244 0.87000 0.88137 0.88576 0.89603 0.90270 0.91652 0.91968 0.92506 0.93620 0.95495 0.96046 0.96883 0.97691 0.98486 0.99315 1.00263 1.01016 1.01590 1.01863 1.03257 1.05642 1.06431 1.07817 1.08412 1.09217 1.10170 1.10250 1.11632 1.13565 1.13745 1.15611 1.16150 1.17559 1.20075 1.20509 1.21886 1.22241 1.24222 1.27636 1.32915 1.33930 1.36742 1.37412 1.38760 1.40144 1.42091 1.42753 1.44515 1.46207 1.48114 1.50457 1.51864 1.52443 1.53487 1.54217 1.54718 1.55529 1.56097 1.56505 1.56946 1.57177 1.57457 1.58289 1.59347 1.61238 1.63538 1.63581 1.64581 1.64926 1.66377 1.66981 1.67097 1.68903 1.69859 1.71447 1.72022 1.73012 1.74593 1.74690 1.77109 1.77726 1.78412 1.78700 1.80320 1.80458 1.82799 1.84072 1.84571 1.85563 1.87000 1.89321 1.89815 1.93280 1.93479 1.94329 1.94482 1.96457 1.97722 1.97967 1.99156 1.99459 2.00596 2.01914 2.02483 2.04435 2.04539 2.06207 2.07877 2.08277 2.09495 2.10503 2.15293 2.15832 2.17084 2.19392 2.19992 2.21193 2.23504 2.25495 2.25947 2.27147 2.27996 2.31102 2.33252 2.34323 2.37401 2.39676 2.40003 2.40803 2.42206 2.44022 2.45082 2.46303 2.46888 2.47667 2.51026 2.52917 2.55363 2.55488 2.59183 2.59418 2.59499 2.61218 2.61920 2.63196 2.65829 2.66597 2.68063 2.68378 2.69411 2.70454 2.72634 2.72672 2.73000 2.73899 2.74646 2.76393 2.77211 2.78289 2.78929 2.79361 2.80304 2.81686 2.83070 2.84168 2.84596 2.85496 2.86894 2.88616 2.88618 2.90512 2.91442 2.91972 2.94498 2.94984 2.95620 2.96316 2.99738 3.00028 3.00907 3.05531 3.05652 3.08333 3.09693 3.13099 3.19481 3.22278 3.26294 3.29648 3.35195 3.37740 3.40879 3.44545 3.49039 3.52564 3.53541 3.54587 3.56380 3.57464 3.62286 3.65172 3.69763 3.76511 3.79284 3.86936 3.87653 3.89884 3.90762 3.94426 3.94848 3.97427 3.98214 4.01293 4.06042 4.16381 4.19596 4.21568 4.31668 4.39142 4.43719 4.55587 4.56719 4.79558 4.85592 4.95332 5.33033 5.36240 23.64401 23.76313 23.86983 23.90005 23.91408 23.94374 23.95955 23.97127 24.00613 24.06389 24.07055 24.10574 24.12708 24.19910 35.61419 35.72327 35.73307 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.163996 -0.093378 -0.240976 -0.601913 -0.280103 -0.280286 1.226476 -0.931563 0.399567 -0.313043 -0.437467 -0.537501 -0.128062 0.838522 -0.446421 -0.830101 0.076162 0.176192 0.175563 0.174642 0.174648 0.175578 0.156330 0.185492 0.166184 0.185653 0.363994 0.148417 0.193320 0.158275 0.156046 0.153749 -0.00000 -2.7016 0.3397 0.0003 2.7229 -82.1307 -90.6914 -106.3029 -4.6999 -0.0031 -0.0009 10.9109 2.3503 -13.2612 -4.6999 -0.0031 -0.0009 -39.2815 7.3320 0.0066 -4.4494 -11.2311 0.0053 -15.5962 1.3795 0.0045 0.0019 -4085.8796 -1938.7156 -193.6979 17.0621 0.1066 -79.7848 -0.0525 0.1268 -0.0928 -949.7576 -870.5489 -371.4096 -0.0407 0.0125 3.8341 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-01-11T00:00:00.000 0 Wavefunction cyprodinil CONF1octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.005781 RMSD=7.015e-09 Dipole=-1.0619003,-0.1413146,-0.0001354 Quadrupole=8.0612945,1.7981014,-9.8593959,3.5397688,0.0022822,-0.0006198 PG=C01 [X(C14H15N3)] 0 -0.7840927397 -0.3641909936 -0.0002601892 0 -1.4210233345 1.9435819571 0.0002462932 0 0.7894227748 1.3798104998 0.0001102089 0 -2.4055200459 -2.1615459709 -0.000561777 0 -1.5096849832 -3.1381712323 -0.7477687099 0 -1.5101660028 -3.1381992433 0.7472323814 0 -2.0836520833 -0.717096725 -0.0003339341 0 -3.0915313111 0.2427681218 -0.0001507904 0 -2.7077432553 1.5889366413 0.0001166605 0 -0.5136009668 0.9402267191 0.0000425018 0 -3.7367026993 2.6825404158 0.000144987 0 2.0150902684 0.7001539611 0.0001701283 0 3.174914815 1.4989507233 0.0001483432 0 2.1571192019 -0.6965527803 0.0002701416 0 4.4367518789 0.9185953833 0.0002296442 0 3.4321848378 -1.2631994433 0.0003485701 0 4.5782767448 -0.4712752173 0.0003288129 0 -3.4662042091 -2.3825618353 -0.0008889589 0 -0.6502754427 -2.7142084185 -1.253394051 0 -2.002052697 -3.9516664332 -1.2679745887 0 -2.0028625674 -3.9517027557 1.2671133528 0 -0.6510903504 -2.7142296573 1.2534226474 0 -4.1370661629 -0.0383071139 -0.0002023441 0 -4.3825381065 2.5988139794 0.8797832481 0 -3.2608158233 3.6636189078 0.0021662738 0 -4.3797817084 2.601244345 -0.8817590845 0 0.8573258114 2.3891273795 0.0002765503 0 3.0766237244 2.5803189104 0.0000678341 0 1.2783507279 -1.321259684 0.0002752161 0 5.3139057343 1.5568521393 0.0002124349 0 3.5212057342 -2.344631261 0.0004263183 0 5.5630992625 -0.9243542329 0.0003881936 Gaussian 16 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C14H15N3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7841,-.3642,-.0003;-1.421,1.9436,.0002;.7894,1.3798,.0001;-2.4055,-2.1615,-.0006;-1.5097,-3.1382,-.7478;-1.5102,-3.1382,.7472;-2.0837,-.7171,-.0003;-3.0915,.2428,-.0002;-2.7077,1.5889,.0001;-.5136,.9402,0;-3.7367,2.6825,.0001;2.0151,.7002,.0002;3.1749,1.499,.0001;2.1571,-.6966,.0003;4.4368,.9186,.0002;3.4322,-1.2632,.0003;4.5783,-.4713,.0003;-3.4662,-2.3826,-.0009;-.6503,-2.7142,-1.2534;-2.0021,-3.9517,-1.268;-2.0029,-3.9517,1.2671;-.6511,-2.7142,1.2534;-4.1371,-.0383,-.0002;-4.3825,2.5988,.8798;-3.2608,3.6636,.0022;-4.3798,2.6012,-.8818;.8573,2.3891,.0003;3.0766,2.5803,.0001;1.2784,-1.3213,.0003;5.3139,1.5569,.0002;3.5212,-2.3446,.0004;5.5631,-.9244,.0004; oldchk=/home/apulgar/almacen/pesticidas/D/cyprodinil/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 cyprodinil 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 22 23 24 25 26 27 28 29 30 31 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 481 A 464 A 464 732 481 60 60 1113.3939241052 32 32 32 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 -0.0257184220 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.394054 0.000000 2.348934 2.281208 0.000000 2.420643 4.221529 4.769577 0.000000 2.963144 5.137276 5.124195 1.521393 0.000000 2.963284 5.137162 5.124326 1.521416 1.495001 0.000000 1.346624 2.741950 3.556906 1.479876 2.598018 2.597976 0.000000 2.385932 2.383981 4.044091 2.500268 3.806826 3.806605 1.391819 0.000000 2.741375 1.334699 3.503413 3.762640 4.933581 4.933375 2.388991 1.399808 0.000000 1.332168 1.352826 1.375174 3.633229 4.264356 4.264387 2.282933 2.670613 2.288031 0.000000 4.242697 2.430726 4.709874 5.023666 6.276915 6.276672 3.780226 2.523635 1.501575 3.663883 0.000000 2.994705 3.654174 1.401497 5.266035 5.264617 5.264835 4.336852 5.127064 4.805735 2.540062 6.083829 0.000000 4.375504 4.617396 2.388465 6.673866 6.633834 6.634100 5.706434 6.391114 5.883346 3.730593 7.012228 1.408286 0.000000 2.959931 4.446731 2.486338 4.792065 4.468391 4.468621 4.240821 5.332041 5.374974 3.132378 6.793777 1.403910 2.419947 0.000000 5.376129 5.946775 3.676374 7.503596 7.237193 7.237502 6.722437 7.558557 7.175874 4.950400 8.361630 2.431494 1.388901 2.793820 0.000000 4.311057 5.816965 3.737605 5.906422 5.338284 5.338566 5.542805 6.695283 6.770037 4.519327 8.183020 2.421345 2.774106 1.395307 2.401954 0.000000 5.363439 6.467081 4.216863 7.185432 6.688442 6.688758 6.666463 7.702974 7.571695 5.283896 8.892999 2.818186 2.418928 2.431615 1.397057 1.393080 0.000000 3.356716 4.785215 5.680300 1.083466 2.226374 2.226378 2.164538 2.651931 4.043274 4.445086 5.072320 6.288698 7.692243 5.870638 8.564716 6.988615 8.268415 0.000000 2.666615 4.884739 4.517189 2.226187 1.083506 2.218487 2.759200 4.034112 4.931685 3.865835 6.342105 4.509265 5.827020 3.677509 6.375475 4.510408 5.825833 3.099712 0.000000 3.995060 6.058047 6.150205 2.230169 1.083889 2.228170 3.475056 4.515265 5.727507 5.268204 6.973510 6.275752 7.623540 5.431659 8.172270 6.194145 7.551321 2.492255 1.832707 0.000000 3.995232 6.057877 6.150381 2.230201 2.228185 1.083888 3.475000 4.514947 5.727200 5.268239 6.973134 6.276055 7.623923 5.431974 8.172725 6.194553 7.551789 2.492268 3.116704 2.535088 0.000000 2.666851 4.884512 4.517415 2.226198 2.218486 1.083508 2.759108 4.033737 4.931312 3.865866 6.341675 4.509676 5.827512 3.677968 6.376053 4.510967 5.826437 3.099704 2.506817 3.116696 1.832707 0.000000 3.368773 3.362257 5.126534 2.739780 4.131724 4.131416 2.162698 1.082657 2.165845 3.753269 2.750146 6.196318 7.471829 6.328511 8.627052 7.667719 8.726091 2.438357 4.570410 4.634642 4.634175 4.569920 0.000000 4.743699 3.158082 5.385998 5.229210 6.619306 6.417274 4.129739 2.827001 2.144435 4.300410 1.094476 6.731142 7.687558 7.375643 9.020899 8.761190 9.512891 5.140949 6.834357 7.293036 6.980125 6.503210 2.790885 0.000000 4.728363 2.518604 4.649755 5.887621 7.063513 7.062905 4.536121 3.425038 2.147138 3.868341 1.090407 6.051224 6.790024 6.954504 8.172375 8.310824 8.862772 6.049669 7.004858 7.822424 7.821487 7.003803 3.804218 1.778281 0.000000 4.743398 3.156692 5.384261 5.230525 6.418434 6.620387 4.130437 2.828291 2.144338 4.299291 1.094493 6.729512 7.685457 7.374586 9.018896 8.760072 9.511323 5.142847 6.503950 6.981647 7.294417 6.834940 2.793436 1.761546 1.778215 0.000000 3.205467 2.321505 1.011598 5.599535 6.059154 6.059233 4.277614 4.494478 3.653768 1.994681 4.603389 2.047694 2.482667 3.348266 3.869723 4.468712 4.693333 6.439094 5.467046 7.070373 7.070479 5.467170 5.553052 5.317300 4.310849 5.315099 0.000000 4.855437 4.542495 2.583120 7.248392 7.368488 7.368741 6.123838 6.596232 5.868709 3.947102 6.814093 2.159137 1.085826 3.403436 2.147388 3.859930 3.401057 8.212112 6.594920 8.370646 8.371015 6.595377 7.674277 7.510881 6.429361 7.508398 2.227518 0.000000 2.273687 4.236250 2.744965 3.778490 3.410847 3.411017 3.415857 4.641342 4.935401 2.885379 6.417256 2.151487 3.398609 1.078190 3.872008 2.154617 3.407636 4.861807 2.689162 4.391872 4.392092 2.689514 5.565313 6.941626 6.741888 6.941072 3.734198 4.296056 0.000000 6.393434 6.746023 4.527945 8.568315 8.316496 8.316820 7.739167 8.507537 8.021713 5.860039 9.120345 3.408242 2.139774 3.878548 1.084791 3.390216 2.157418 9.623373 7.442106 9.245287 9.245773 7.442705 9.584644 9.791851 8.829741 9.789597 4.533628 2.460267 4.956736 0.000000 4.738960 6.543271 4.618886 5.929553 5.147753 5.148026 5.836377 7.100910 7.367005 5.202880 8.828912 3.396925 3.859150 2.139368 3.389229 1.085090 2.151014 6.987513 4.371488 5.890483 5.890883 4.372031 7.998016 9.363765 9.060623 9.362988 5.431825 4.944976 2.465297 4.293640 0.000000 6.371862 7.550035 5.300676 8.064089 7.448826 7.449159 7.649560 8.732972 8.644274 6.356331 9.974768 3.902229 3.402327 3.413590 2.159889 2.157687 1.084046 9.146294 6.586469 8.246508 8.247012 6.587101 9.740549 10.587812 9.945400 10.586260 5.755299 4.297126 4.303092 2.493689 2.487271 0.000000 C14H15N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7714,.3393,.0003;-1.3917,-1.973,-.0002;.8146,-1.3933,-.0001;-2.4058,2.1249,.0006;-1.517,3.108,.7478;-1.5175,3.108,-.7472;-2.0735,.6828,.0003;-3.0744,-.2843,.0002;-2.6809,-1.6277,-.0001;-.4915,-.9631,0;-3.702,-2.7287,-.0001;2.0354,-.7048,-.0002;3.2009,-1.4953,-.0001;2.1673,.6929,-.0003;4.4585,-.9058,-.0002;3.4383,1.2687,-.0003;4.59,.485,-.0003;-3.468,2.3383,.0009;-.6545,2.6902,1.2534;-2.0152,3.9179,1.268;-2.016,3.9179,-1.2671;-.6554,2.6902,-1.2534;-4.1219,-.0108,.0002;-4.3484,-2.6496,-.8798;-3.219,-3.7063,-.0022;-4.3456,-2.652,.8818;.8898,-2.4021,-.0003;3.1104,-2.5773,-.0001;1.2841,1.3112,-.0003;5.3403,-1.5377,-.0002;3.5195,2.3507,-.0004;5.5716,.9452,-.0004; 0.7198157 0.3075654 0.2194918 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= 464 RedAO= T EigKep= 1.16D-06 NBF= 464 NBsUse= 463 1.00D-06 EigRej= 7.71D-07 NBFU= 463 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= 479 479 479 479 479 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -707.005780967995 -707.005780968 1 7.037983121671e+02 -3.869577972599e+03 1.345411476688e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324148824 LenY= 11323916982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0118 309.05 0.0618 0.000 60 61 0.70006 -706.858351554 2 Singlet-A 4.4120 281.02 0.7383 0.000 60 62 0.69413 3 Singlet-A 4.6095 268.98 0.0662 0.000 58 62 -0.19073 60 63 0.66462 4 Singlet-A 4.6596 266.08 0.0049 0.000 59 61 0.69892 5 Singlet-A 5.0860 243.78 0.0000 0.000 59 62 0.68536 59 66 -0.14660 6 Singlet-A 5.1396 241.23 0.0003 0.000 60 64 0.68022 60 67 -0.12649 7 Singlet-A 5.4216 228.69 0.2348 0.000 56 62 -0.14535 57 61 0.63071 58 61 0.22365 8 Singlet-A 5.4718 226.59 0.0139 0.000 57 61 -0.23399 58 61 0.64598 60 66 -0.12659 9 Singlet-A 5.4842 226.08 0.0000 0.000 60 65 0.69140 10 Singlet-A 5.5788 222.24 0.0065 0.000 57 62 0.14523 58 61 0.15632 58 62 0.23905 58 63 0.16729 60 66 0.58226 PT9201.100S 2023-01-11T18:38:57.000 -14.34857 -14.30935 -14.30568 -10.27953 -10.22882 -10.22868 -10.22495 -10.18391 -10.17509 -10.17373 -10.17368 -10.17366 -10.17340 -10.16813 -10.16752 -10.16723 -10.16369 -1.01051 -0.93903 -0.90098 -0.85818 -0.85022 -0.79410 -0.74920 -0.74049 -0.72886 -0.66485 -0.65157 -0.61787 -0.60110 -0.59314 -0.58075 -0.53895 -0.52895 -0.51414 -0.48999 -0.48263 -0.46997 -0.45623 -0.45252 -0.44150 -0.43293 -0.42102 -0.41794 -0.39877 -0.39045 -0.38927 -0.37283 -0.36758 -0.36555 -0.34932 -0.34622 -0.32096 -0.31221 -0.30758 -0.28572 -0.26189 -0.25872 -0.25688 -0.21060 -0.03840 -0.02804 -0.01474 0.00501 0.01362 0.01408 0.01788 0.02748 0.02862 0.02995 0.03811 0.04901 0.05104 0.05177 0.05833 0.06135 0.06599 0.07455 0.07718 0.08074 0.08261 0.08469 0.09198 0.09648 0.10569 0.10696 0.10699 0.10774 0.11965 0.12264 0.13104 0.13474 0.13489 0.13808 0.13830 0.14187 0.14746 0.14995 0.15604 0.16099 0.16181 0.16510 0.16970 0.17481 0.17833 0.18271 0.18720 0.19347 0.19450 0.19659 0.19964 0.20205 0.20533 0.20831 0.21233 0.21634 0.21703 0.21902 0.21908 0.22606 0.22918 0.23028 0.23374 0.24053 0.24377 0.24507 0.25095 0.25217 0.25948 0.26649 0.26978 0.27189 0.27430 0.27544 0.28295 0.28323 0.28721 0.28823 0.29585 0.30021 0.30380 0.30629 0.31051 0.31783 0.31965 0.32661 0.33741 0.33901 0.34286 0.34471 0.35435 0.35616 0.35977 0.37415 0.37756 0.38282 0.39073 0.39750 0.41791 0.43293 0.43507 0.43975 0.45300 0.47046 0.48266 0.49213 0.49546 0.49836 0.50831 0.51778 0.52801 0.53711 0.54094 0.54134 0.54790 0.55804 0.56786 0.57632 0.58375 0.58596 0.58658 0.59295 0.60804 0.60930 0.62274 0.62705 0.63496 0.63698 0.64732 0.64965 0.65714 0.66133 0.66882 0.67682 0.68259 0.68713 0.69134 0.69795 0.69964 0.70729 0.71374 0.71821 0.72395 0.72684 0.73223 0.73598 0.75093 0.75409 0.76492 0.77357 0.78219 0.80691 0.81182 0.81529 0.82556 0.83615 0.84025 0.85297 0.86244 0.87000 0.88137 0.88576 0.89603 0.90270 0.91652 0.91968 0.92506 0.93620 0.95495 0.96046 0.96883 0.97691 0.98486 0.99315 1.00263 1.01016 1.01590 1.01863 1.03257 1.05642 1.06431 1.07817 1.08412 1.09217 1.10170 1.10250 1.11632 1.13565 1.13745 1.15611 1.16150 1.17559 1.20075 1.20509 1.21886 1.22241 1.24222 1.27636 1.32915 1.33930 1.36742 1.37412 1.38760 1.40144 1.42091 1.42753 1.44515 1.46207 1.48114 1.50457 1.51864 1.52443 1.53487 1.54217 1.54718 1.55529 1.56097 1.56505 1.56946 1.57177 1.57457 1.58289 1.59347 1.61238 1.63538 1.63581 1.64581 1.64926 1.66377 1.66981 1.67097 1.68903 1.69859 1.71447 1.72022 1.73012 1.74593 1.74690 1.77109 1.77726 1.78412 1.78700 1.80320 1.80458 1.82799 1.84072 1.84571 1.85563 1.87000 1.89321 1.89815 1.93280 1.93479 1.94329 1.94482 1.96457 1.97722 1.97967 1.99156 1.99459 2.00596 2.01914 2.02483 2.04435 2.04539 2.06207 2.07877 2.08277 2.09495 2.10503 2.15293 2.15832 2.17084 2.19392 2.19992 2.21193 2.23504 2.25495 2.25947 2.27147 2.27996 2.31102 2.33252 2.34323 2.37401 2.39676 2.40003 2.40803 2.42206 2.44022 2.45082 2.46303 2.46888 2.47667 2.51026 2.52917 2.55363 2.55488 2.59183 2.59418 2.59499 2.61218 2.61920 2.63196 2.65829 2.66597 2.68063 2.68378 2.69411 2.70454 2.72634 2.72672 2.73000 2.73899 2.74646 2.76393 2.77211 2.78289 2.78929 2.79361 2.80304 2.81686 2.83070 2.84168 2.84596 2.85496 2.86894 2.88616 2.88618 2.90512 2.91442 2.91972 2.94498 2.94984 2.95620 2.96316 2.99738 3.00028 3.00907 3.05531 3.05652 3.08333 3.09693 3.13099 3.19481 3.22278 3.26294 3.29648 3.35195 3.37740 3.40879 3.44545 3.49039 3.52564 3.53541 3.54587 3.56380 3.57464 3.62286 3.65172 3.69763 3.76511 3.79284 3.86936 3.87653 3.89884 3.90762 3.94426 3.94848 3.97427 3.98214 4.01293 4.06042 4.16381 4.19596 4.21568 4.31668 4.39142 4.43719 4.55587 4.56719 4.79558 4.85592 4.95332 5.33033 5.36240 23.64401 23.76313 23.86983 23.90005 23.91408 23.94374 23.95955 23.97127 24.00613 24.06389 24.07055 24.10574 24.12708 24.19910 35.61419 35.72327 35.73307 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.163996 -0.093378 -0.240976 -0.601913 -0.280103 -0.280286 1.226476 -0.931563 0.399567 -0.313043 -0.437467 -0.537501 -0.128062 0.838522 -0.446421 -0.830101 0.076162 0.176192 0.175563 0.174642 0.174648 0.175578 0.156330 0.185492 0.166184 0.185653 0.363994 0.148417 0.193320 0.158275 0.156046 0.153749 -0.00000 -2.7016 0.3397 0.0003 2.7229 -82.1307 -90.6914 -106.3029 -4.6999 -0.0031 -0.0009 10.9109 2.3503 -13.2612 -4.6999 -0.0031 -0.0009 -39.2815 7.3320 0.0066 -4.4494 -11.2311 0.0053 -15.5962 1.3795 0.0045 0.0019 -4085.8796 -1938.7156 -193.6979 17.0621 0.1066 -79.7848 -0.0525 0.1268 -0.0928 -949.7576 -870.5489 -371.4096 -0.0407 0.0125 3.8341 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-01-11T00:00:00.000 0 Electronicspectrum cyprodinil CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.005781 RMSD=7.548e-09 PG=C01 [X(C14H15N3)] 0 -0.7840927397 -0.3641909936 -0.0002601892 0 -1.4210233345 1.9435819571 0.0002462932 0 0.7894227748 1.3798104998 0.0001102089 0 -2.4055200459 -2.1615459709 -0.000561777 0 -1.5096849832 -3.1381712323 -0.7477687099 0 -1.5101660028 -3.1381992433 0.7472323814 0 -2.0836520833 -0.717096725 -0.0003339341 0 -3.0915313111 0.2427681218 -0.0001507904 0 -2.7077432553 1.5889366413 0.0001166605 0 -0.5136009668 0.9402267191 0.0000425018 0 -3.7367026993 2.6825404158 0.000144987 0 2.0150902684 0.7001539611 0.0001701283 0 3.174914815 1.4989507233 0.0001483432 0 2.1571192019 -0.6965527803 0.0002701416 0 4.4367518789 0.9185953833 0.0002296442 0 3.4321848378 -1.2631994433 0.0003485701 0 4.5782767448 -0.4712752173 0.0003288129 0 -3.4662042091 -2.3825618353 -0.0008889589 0 -0.6502754427 -2.7142084185 -1.253394051 0 -2.002052697 -3.9516664332 -1.2679745887 0 -2.0028625674 -3.9517027557 1.2671133528 0 -0.6510903504 -2.7142296573 1.2534226474 0 -4.1370661629 -0.0383071139 -0.0002023441 0 -4.3825381065 2.5988139794 0.8797832481 0 -3.2608158233 3.6636189078 0.0021662738 0 -4.3797817084 2.601244345 -0.8817590845 0 0.8573258114 2.3891273795 0.0002765503 0 3.0766237244 2.5803189104 0.0000678341 0 1.2783507279 -1.321259684 0.0002752161 0 5.3139057343 1.5568521393 0.0002124349 0 3.5212057342 -2.344631261 0.0004263183 0 5.5630992625 -0.9243542329 0.0003881936 Gaussian 16 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C14H15N3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7841,-.3642,-.0003;-1.421,1.9436,.0002;.7894,1.3798,.0001;-2.4055,-2.1615,-.0006;-1.5097,-3.1382,-.7478;-1.5102,-3.1382,.7472;-2.0837,-.7171,-.0003;-3.0915,.2428,-.0002;-2.7077,1.5889,.0001;-.5136,.9402,0;-3.7367,2.6825,.0001;2.0151,.7002,.0002;3.1749,1.499,.0001;2.1571,-.6966,.0003;4.4368,.9186,.0002;3.4322,-1.2632,.0003;4.5783,-.4713,.0003;-3.4662,-2.3826,-.0009;-.6503,-2.7142,-1.2534;-2.0021,-3.9517,-1.268;-2.0029,-3.9517,1.2671;-.6511,-2.7142,1.2534;-4.1371,-.0383,-.0002;-4.3825,2.5988,.8798;-3.2608,3.6636,.0022;-4.3798,2.6012,-.8818;.8573,2.3891,.0003;3.0766,2.5803,.0001;1.2784,-1.3213,.0003;5.3139,1.5569,.0002;3.5212,-2.3446,.0004;5.5631,-.9244,.0004; oldchk=/home/apulgar/almacen/pesticidas/D/cyprodinil/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 cyprodinil 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 22 23 24 25 26 27 28 29 30 31 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 900 A 798 A 798 1151 900 60 60 1113.3939241052 32 32 32 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 -0.0257184220 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.394054 0.000000 2.348934 2.281208 0.000000 2.420643 4.221529 4.769577 0.000000 2.963144 5.137276 5.124195 1.521393 0.000000 2.963284 5.137162 5.124326 1.521416 1.495001 0.000000 1.346624 2.741950 3.556906 1.479876 2.598018 2.597976 0.000000 2.385932 2.383981 4.044091 2.500268 3.806826 3.806605 1.391819 0.000000 2.741375 1.334699 3.503413 3.762640 4.933581 4.933375 2.388991 1.399808 0.000000 1.332168 1.352826 1.375174 3.633229 4.264356 4.264387 2.282933 2.670613 2.288031 0.000000 4.242697 2.430726 4.709874 5.023666 6.276915 6.276672 3.780226 2.523635 1.501575 3.663883 0.000000 2.994705 3.654174 1.401497 5.266035 5.264617 5.264835 4.336852 5.127064 4.805735 2.540062 6.083829 0.000000 4.375504 4.617396 2.388465 6.673866 6.633834 6.634100 5.706434 6.391114 5.883346 3.730593 7.012228 1.408286 0.000000 2.959931 4.446731 2.486338 4.792065 4.468391 4.468621 4.240821 5.332041 5.374974 3.132378 6.793777 1.403910 2.419947 0.000000 5.376129 5.946775 3.676374 7.503596 7.237193 7.237502 6.722437 7.558557 7.175874 4.950400 8.361630 2.431494 1.388901 2.793820 0.000000 4.311057 5.816965 3.737605 5.906422 5.338284 5.338566 5.542805 6.695283 6.770037 4.519327 8.183020 2.421345 2.774106 1.395307 2.401954 0.000000 5.363439 6.467081 4.216863 7.185432 6.688442 6.688758 6.666463 7.702974 7.571695 5.283896 8.892999 2.818186 2.418928 2.431615 1.397057 1.393080 0.000000 3.356716 4.785215 5.680300 1.083466 2.226374 2.226378 2.164538 2.651931 4.043274 4.445086 5.072320 6.288698 7.692243 5.870638 8.564716 6.988615 8.268415 0.000000 2.666615 4.884739 4.517189 2.226187 1.083506 2.218487 2.759200 4.034112 4.931685 3.865835 6.342105 4.509265 5.827020 3.677509 6.375475 4.510408 5.825833 3.099712 0.000000 3.995060 6.058047 6.150205 2.230169 1.083889 2.228170 3.475056 4.515265 5.727507 5.268204 6.973510 6.275752 7.623540 5.431659 8.172270 6.194145 7.551321 2.492255 1.832707 0.000000 3.995232 6.057877 6.150381 2.230201 2.228185 1.083888 3.475000 4.514947 5.727200 5.268239 6.973134 6.276055 7.623923 5.431974 8.172725 6.194553 7.551789 2.492268 3.116704 2.535088 0.000000 2.666851 4.884512 4.517415 2.226198 2.218486 1.083508 2.759108 4.033737 4.931312 3.865866 6.341675 4.509676 5.827512 3.677968 6.376053 4.510967 5.826437 3.099704 2.506817 3.116696 1.832707 0.000000 3.368773 3.362257 5.126534 2.739780 4.131724 4.131416 2.162698 1.082657 2.165845 3.753269 2.750146 6.196318 7.471829 6.328511 8.627052 7.667719 8.726091 2.438357 4.570410 4.634642 4.634175 4.569920 0.000000 4.743699 3.158082 5.385998 5.229210 6.619306 6.417274 4.129739 2.827001 2.144435 4.300410 1.094476 6.731142 7.687558 7.375643 9.020899 8.761190 9.512891 5.140949 6.834357 7.293036 6.980125 6.503210 2.790885 0.000000 4.728363 2.518604 4.649755 5.887621 7.063513 7.062905 4.536121 3.425038 2.147138 3.868341 1.090407 6.051224 6.790024 6.954504 8.172375 8.310824 8.862772 6.049669 7.004858 7.822424 7.821487 7.003803 3.804218 1.778281 0.000000 4.743398 3.156692 5.384261 5.230525 6.418434 6.620387 4.130437 2.828291 2.144338 4.299291 1.094493 6.729512 7.685457 7.374586 9.018896 8.760072 9.511323 5.142847 6.503950 6.981647 7.294417 6.834940 2.793436 1.761546 1.778215 0.000000 3.205467 2.321505 1.011598 5.599535 6.059154 6.059233 4.277614 4.494478 3.653768 1.994681 4.603389 2.047694 2.482667 3.348266 3.869723 4.468712 4.693333 6.439094 5.467046 7.070373 7.070479 5.467170 5.553052 5.317300 4.310849 5.315099 0.000000 4.855437 4.542495 2.583120 7.248392 7.368488 7.368741 6.123838 6.596232 5.868709 3.947102 6.814093 2.159137 1.085826 3.403436 2.147388 3.859930 3.401057 8.212112 6.594920 8.370646 8.371015 6.595377 7.674277 7.510881 6.429361 7.508398 2.227518 0.000000 2.273687 4.236250 2.744965 3.778490 3.410847 3.411017 3.415857 4.641342 4.935401 2.885379 6.417256 2.151487 3.398609 1.078190 3.872008 2.154617 3.407636 4.861807 2.689162 4.391872 4.392092 2.689514 5.565313 6.941626 6.741888 6.941072 3.734198 4.296056 0.000000 6.393434 6.746023 4.527945 8.568315 8.316496 8.316820 7.739167 8.507537 8.021713 5.860039 9.120345 3.408242 2.139774 3.878548 1.084791 3.390216 2.157418 9.623373 7.442106 9.245287 9.245773 7.442705 9.584644 9.791851 8.829741 9.789597 4.533628 2.460267 4.956736 0.000000 4.738960 6.543271 4.618886 5.929553 5.147753 5.148026 5.836377 7.100910 7.367005 5.202880 8.828912 3.396925 3.859150 2.139368 3.389229 1.085090 2.151014 6.987513 4.371488 5.890483 5.890883 4.372031 7.998016 9.363765 9.060623 9.362988 5.431825 4.944976 2.465297 4.293640 0.000000 6.371862 7.550035 5.300676 8.064089 7.448826 7.449159 7.649560 8.732972 8.644274 6.356331 9.974768 3.902229 3.402327 3.413590 2.159889 2.157687 1.084046 9.146294 6.586469 8.246508 8.247012 6.587101 9.740549 10.587812 9.945400 10.586260 5.755299 4.297126 4.303092 2.493689 2.487271 0.000000 C14H15N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.16989999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;1;2;3;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7714,.3393,.0003;-1.3917,-1.973,-.0002;.8146,-1.3933,-.0001;-2.4058,2.1249,.0006;-1.517,3.108,.7478;-1.5175,3.108,-.7472;-2.0735,.6828,.0003;-3.0744,-.2843,.0002;-2.6809,-1.6277,-.0001;-.4915,-.9631,0;-3.702,-2.7287,-.0001;2.0354,-.7048,-.0002;3.2009,-1.4953,-.0001;2.1673,.6929,-.0003;4.4585,-.9058,-.0002;3.4383,1.2687,-.0003;4.59,.485,-.0003;-3.468,2.3383,.0009;-.6545,2.6902,1.2534;-2.0152,3.9179,1.268;-2.016,3.9179,-1.2671;-.6554,2.6902,-1.2534;-4.1219,-.0108,.0002;-4.3484,-2.6496,-.8798;-3.219,-3.7063,-.0022;-4.3456,-2.652,.8818;.8898,-2.4021,-.0003;3.1104,-2.5773,-.0001;1.2841,1.3112,-.0003;5.3403,-1.5377,-.0002;3.5195,2.3507,-.0004;5.5716,.9452,-.0004; 0.7198157 0.3075654 0.2194918 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= 798 RedAO= T EigKep= 1.20D-06 NBF= 798 NBsUse= 796 1.00D-06 EigRej= 7.31D-07 NBFU= 796 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= 889 889 889 889 889 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -707.010308812392 -707.055118799481 -0.044809987089 -707.055163448071 -0.000044648590 -707.055295133612 -0.000131685541 -707.055298256514 -0.000003122902 -707.055299226444 -0.000000969930 -707.055299251756 -0.000000025312 -707.055299261907 -0.000000010151 -707.055299262245 -0.000000000338 -707.055299262309 -0.000000000065 -707.055299262 10 7.035880884406e+02 -3.869614109467e+03 1.345608318989e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322985280 LenY= 11322174380 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. PT6369.800S 2023-01-11T18:52:16.000 -14.34718 -14.30768 -14.30386 -10.27673 -10.22670 -10.22666 -10.22325 -10.18241 -10.17379 -10.17254 -10.17247 -10.17231 -10.17228 -10.16622 -10.16605 -10.16592 -10.16224 -1.00728 -0.93649 -0.89813 -0.85621 -0.84841 -0.79186 -0.74779 -0.73870 -0.72731 -0.66282 -0.64965 -0.61643 -0.60066 -0.59148 -0.57896 -0.53721 -0.52735 -0.51251 -0.48851 -0.48119 -0.46858 -0.45558 -0.45117 -0.44006 -0.43157 -0.41985 -0.41761 -0.39725 -0.38982 -0.38906 -0.37172 -0.36722 -0.36436 -0.34897 -0.34509 -0.32063 -0.31116 -0.30733 -0.28513 -0.26134 -0.25859 -0.25591 -0.21035 -0.03810 -0.02779 -0.01519 0.00348 0.01218 0.01403 0.01613 0.02610 0.02779 0.02896 0.03656 0.04724 0.04974 0.05039 0.05620 0.06012 0.06491 0.07305 0.07564 0.07965 0.08127 0.08348 0.09060 0.09615 0.10344 0.10590 0.10613 0.10694 0.11777 0.12052 0.13005 0.13169 0.13303 0.13628 0.13684 0.13931 0.14547 0.14656 0.15465 0.15887 0.15894 0.16316 0.16591 0.17052 0.17523 0.18058 0.18284 0.19020 0.19150 0.19346 0.19464 0.19506 0.19923 0.20214 0.20744 0.20905 0.20954 0.21346 0.21499 0.22175 0.22500 0.22577 0.22859 0.23327 0.23751 0.23804 0.24227 0.24393 0.24734 0.25688 0.26259 0.26496 0.26735 0.26899 0.27081 0.27542 0.27890 0.27975 0.28547 0.28659 0.29532 0.29750 0.30144 0.30659 0.31122 0.31869 0.32443 0.32675 0.32876 0.33134 0.33271 0.33743 0.34464 0.34738 0.35166 0.35616 0.36009 0.36063 0.36534 0.37285 0.38405 0.38731 0.39546 0.40239 0.40772 0.41194 0.41463 0.42188 0.42596 0.43057 0.43900 0.44581 0.45047 0.45397 0.45530 0.46250 0.46430 0.46873 0.48036 0.48304 0.48674 0.49221 0.49915 0.50623 0.51239 0.51410 0.51933 0.53397 0.53821 0.54078 0.54166 0.54358 0.55158 0.55960 0.56002 0.56338 0.57205 0.57403 0.57849 0.58096 0.58301 0.58970 0.59014 0.59252 0.59840 0.60286 0.61131 0.61198 0.61209 0.61996 0.62179 0.62441 0.62627 0.63200 0.63949 0.64079 0.64856 0.65002 0.65339 0.65874 0.66453 0.66524 0.66620 0.67215 0.67504 0.68265 0.69143 0.69282 0.69434 0.70387 0.71074 0.71503 0.71768 0.72113 0.73110 0.73174 0.73435 0.73924 0.74140 0.75052 0.76091 0.76931 0.77479 0.77869 0.78319 0.78531 0.78898 0.79556 0.80736 0.80805 0.81938 0.82468 0.83693 0.83868 0.84181 0.85032 0.85623 0.85987 0.87653 0.89841 0.90237 0.90774 0.91301 0.91447 0.91911 0.93020 0.94545 0.95039 0.95898 0.96987 0.97250 0.97979 0.98575 0.98711 0.99842 0.99975 1.01143 1.01959 1.03128 1.03742 1.05450 1.06127 1.06821 1.07264 1.07804 1.09164 1.09297 1.09510 1.10112 1.11326 1.11560 1.12752 1.12778 1.13961 1.14547 1.15173 1.15277 1.15742 1.16379 1.17244 1.17282 1.18145 1.18415 1.18998 1.20092 1.20316 1.20377 1.21690 1.22443 1.23053 1.24354 1.24616 1.25182 1.25355 1.25651 1.25959 1.26942 1.26982 1.27444 1.28843 1.28887 1.29333 1.29858 1.29919 1.30328 1.30509 1.32338 1.32836 1.32894 1.34326 1.34468 1.34737 1.35556 1.35865 1.36699 1.37717 1.37862 1.38197 1.38806 1.39323 1.39704 1.41583 1.41972 1.42923 1.42992 1.43414 1.44375 1.45738 1.45867 1.47005 1.47514 1.47978 1.48606 1.49354 1.49515 1.49864 1.50566 1.51551 1.51956 1.52414 1.53236 1.53420 1.54728 1.55193 1.55328 1.56326 1.58983 1.59552 1.60561 1.61440 1.61650 1.63708 1.64027 1.64050 1.66283 1.67144 1.67799 1.68898 1.70207 1.72696 1.72750 1.73385 1.74876 1.77533 1.78440 1.80171 1.80464 1.81445 1.83051 1.85096 1.85666 1.86517 1.89218 1.89977 1.90456 1.91509 1.92414 1.92597 1.93243 1.95327 1.95812 1.96776 1.98319 2.00089 2.00372 2.01308 2.02205 2.02277 2.02639 2.03636 2.05723 2.05756 2.07033 2.07047 2.09380 2.11433 2.13135 2.14397 2.15850 2.16870 2.17441 2.18459 2.20108 2.21049 2.23842 2.23992 2.24965 2.25385 2.27022 2.27961 2.30147 2.30473 2.35984 2.36212 2.36499 2.38635 2.38851 2.39833 2.41590 2.43425 2.46034 2.46130 2.48517 2.49443 2.51040 2.52092 2.54114 2.54982 2.58003 2.58965 2.61534 2.61668 2.63372 2.64020 2.66914 2.67881 2.71438 2.74434 2.74807 2.75609 2.76590 2.77515 2.78785 2.79076 2.79977 2.80045 2.80564 2.81229 2.82892 2.83365 2.84039 2.84503 2.85133 2.86729 2.86857 2.89038 2.89548 2.89978 2.90118 2.90629 2.91012 2.91730 2.92236 2.92737 2.93981 2.94557 2.94887 2.96143 2.96553 2.97152 2.98715 2.99022 3.00974 3.01001 3.03926 3.04522 3.05636 3.05853 3.06136 3.06957 3.07067 3.09005 3.09295 3.12613 3.13003 3.14954 3.17022 3.17296 3.20075 3.20147 3.20592 3.22218 3.23214 3.24440 3.24559 3.25017 3.25097 3.26193 3.26905 3.28022 3.29651 3.30081 3.31715 3.32629 3.34099 3.35367 3.37710 3.38014 3.38952 3.39068 3.40668 3.41339 3.42612 3.42882 3.43473 3.44358 3.46031 3.46804 3.47749 3.48188 3.50799 3.51074 3.51585 3.53306 3.53612 3.54529 3.55516 3.58968 3.59377 3.60877 3.60995 3.64461 3.64628 3.66086 3.67830 3.69353 3.70098 3.71125 3.71406 3.71953 3.72629 3.76166 3.76298 3.76473 3.78669 3.80129 3.81174 3.81741 3.83655 3.85729 3.87418 3.89672 3.90990 3.91837 3.94798 3.95488 3.95876 3.96677 3.98333 3.99366 3.99722 4.00312 4.04622 4.05510 4.06318 4.07067 4.09097 4.11794 4.12613 4.15529 4.15754 4.17288 4.17868 4.19200 4.20487 4.20753 4.21844 4.24074 4.26290 4.26533 4.28254 4.28849 4.29574 4.31464 4.31868 4.32244 4.33420 4.33931 4.34108 4.34991 4.35475 4.36035 4.37682 4.38525 4.39721 4.40369 4.42583 4.43297 4.43608 4.46304 4.46690 4.47455 4.48648 4.49275 4.49863 4.50254 4.51308 4.54919 4.55133 4.55484 4.56185 4.57863 4.57999 4.58859 4.59186 4.60944 4.63512 4.64455 4.65665 4.66739 4.69250 4.72731 4.73354 4.75230 4.76157 4.79098 4.80426 4.81063 4.83503 4.86700 4.86763 4.90691 4.92107 4.93479 4.95507 4.99525 5.03177 5.04014 5.07832 5.19126 5.20616 5.21944 5.25508 5.30580 5.31168 5.34182 5.34822 5.38861 5.41763 5.43811 5.54216 5.62502 5.68575 5.69577 5.74835 5.75191 5.76201 5.78462 5.80770 5.83870 5.89397 5.91943 5.95479 5.98168 6.00804 6.02219 6.06864 6.17168 6.22216 6.25140 6.37936 6.66263 6.76571 7.01982 7.08420 7.09265 7.11588 7.13943 7.14350 7.15777 7.16645 7.20078 7.20179 7.23626 7.24501 7.29922 7.31685 7.32400 7.33101 7.33326 7.36159 7.37481 7.38675 7.40766 7.42153 7.42157 7.44174 7.44892 7.47179 7.50019 7.50878 7.51865 7.52078 7.55677 7.58030 7.61068 7.61618 7.62758 7.65509 7.67502 7.71837 7.72742 7.78651 7.83685 7.86569 7.87902 7.90387 7.91944 7.93532 7.95176 7.97036 7.97983 7.99645 8.02010 8.02156 8.06681 8.07580 8.08114 8.16297 8.22917 8.27652 8.29951 8.31808 8.35499 8.39558 8.42376 8.45369 8.48436 8.51937 8.61157 8.66383 8.75879 8.94927 9.38338 10.34460 10.39365 10.44659 10.52144 10.59523 10.64653 10.72707 10.74484 10.84194 11.01244 11.16972 11.26642 11.41357 11.55815 11.72668 24.02328 24.38093 24.42333 24.57177 24.69625 24.73898 24.93741 24.99630 25.18770 25.20608 25.35985 25.41756 25.58071 25.79271 36.16780 36.31401 36.38263 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -1.024975 -1.112391 -0.896381 0.032261 -0.379882 -0.379907 0.577840 -0.292817 0.566628 1.306991 -0.420786 0.319450 -0.471080 -0.100878 -0.059663 0.100585 -0.383336 0.134852 0.184726 0.161290 0.161294 0.184714 0.135718 0.180291 0.151134 0.180441 0.282400 0.142516 0.269651 0.149402 0.146895 0.153018 -0.00000 -2.6547 0.2989 0.0003 2.6714 -82.7489 -90.6419 -105.9023 -4.6552 -0.0029 -0.0008 10.3488 2.4558 -12.8046 -4.6552 -0.0029 -0.0008 -39.9120 6.7202 0.0064 -4.6677 -11.3416 0.0049 -15.3436 1.1321 0.0042 0.0015 -4104.7598 -1939.3776 -193.0270 16.2389 0.1100 -77.5694 -0.0525 0.1266 -0.0921 -953.2209 -867.6059 -370.8691 -0.0388 0.0144 3.6478 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-01-11T00:00:00.000 0 Single Point cyprodinil CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0552993 RMSD=7.908e-09 Dipole=-1.0435511,-0.1251048,-0.0001298 Quadrupole=7.6438565,1.8760584,-9.5199149,3.5029749,0.0021354,-0.0005436 PG=C01 [X(C14H15N3)] 0 -0.7840927397 -0.3641909936 -0.0002601892 0 -1.4210233345 1.9435819571 0.0002462932 0 0.7894227748 1.3798104998 0.0001102089 0 -2.4055200459 -2.1615459709 -0.000561777 0 -1.5096849832 -3.1381712323 -0.7477687099 0 -1.5101660028 -3.1381992433 0.7472323814 0 -2.0836520833 -0.717096725 -0.0003339341 0 -3.0915313111 0.2427681218 -0.0001507904 0 -2.7077432553 1.5889366413 0.0001166605 0 -0.5136009668 0.9402267191 0.0000425018 0 -3.7367026993 2.6825404158 0.000144987 0 2.0150902684 0.7001539611 0.0001701283 0 3.174914815 1.4989507233 0.0001483432 0 2.1571192019 -0.6965527803 0.0002701416 0 4.4367518789 0.9185953833 0.0002296442 0 3.4321848378 -1.2631994433 0.0003485701 0 4.5782767448 -0.4712752173 0.0003288129 0 -3.4662042091 -2.3825618353 -0.0008889589 0 -0.6502754427 -2.7142084185 -1.253394051 0 -2.002052697 -3.9516664332 -1.2679745887 0 -2.0028625674 -3.9517027557 1.2671133528 0 -0.6510903504 -2.7142296573 1.2534226474 0 -4.1370661629 -0.0383071139 -0.0002023441 0 -4.3825381065 2.5988139794 0.8797832481 0 -3.2608158233 3.6636189078 0.0021662738 0 -4.3797817084 2.601244345 -0.8817590845 0 0.8573258114 2.3891273795 0.0002765503 0 3.0766237244 2.5803189104 0.0000678341 0 1.2783507279 -1.321259684 0.0002752161 0 5.3139057343 1.5568521393 0.0002124349 0 3.5212057342 -2.344631261 0.0004263183 0 5.5630992625 -0.9243542329 0.0003881936