Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF166 gas EM64L-G16RevC.01 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2617226/Gau-51426.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2617226/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF166/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 propiconazole_RR CONF166 gas 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 35 35 16 16 14 14 14 12 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 2 2 2 0 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 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 -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 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7274 1.7239 1.3907 1.4186 1.4021 1.414 1.3367 1.4362 1.3421 1.3105 1.3076 1.3505 1.5377 1.5243 1.5195 1.5132 1.098 1.0976 1.0897 1.5277 1.0942 1.0952 1.0912 1.0879 1.3944 1.391 1.5231 1.0918 1.0929 1.3871 1.384 1.0807 1.0904 1.0921 1.09 1.3834 1.0806 1.3834 1.0807 1.0786 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.8179 108.0389 121.5759 109.5621 128.5946 102.6923 102.5619 107.146 111.4591 109.9686 107.2141 110.9583 110.0339 101.551 109.8361 109.8409 115.6019 109.824 109.8498 102.646 111.1913 108.6971 111.5967 113.6358 108.9369 113.9567 109.2981 107.6744 109.3815 109.5894 106.6788 111.4001 109.2687 108.0591 109.3447 110.5789 108.117 123.2363 119.4259 117.3267 114.2173 109.1936 107.9091 109.5143 109.5345 106.1528 121.9356 116.5787 121.4823 122.1977 119.0193 118.7816 111.8171 111.5927 110.7457 107.9947 107.1154 107.3536 119.419 120.0355 120.5454 118.945 120.4948 120.5601 110.2785 123.1749 126.5452 119.3778 120.0019 120.6195 114.9021 121.771 123.3248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -7.1873 109.8166 -127.8757 24.3244 147.1848 -91.8901 -15.0035 -134.7652 105.0547 29.2882 -90.1555 149.9329 -175.0481 -0.5061 91.2709 -147.8057 -30.3886 -82.1444 38.7791 156.1961 0.5965 -179.8119 174.6454 -5.763 0.2714 -179.2206 -0.3956 -179.9701 0.0719 179.555 -57.062 -177.941 63.1226 59.9006 -60.9784 -179.9149 -179.332 59.789 -59.1475 -47.5332 133.7138 -165.8965 15.3505 75.6146 -103.1384 -32.0398 87.1209 -149.2212 -150.8548 -31.6941 91.9638 84.1871 -156.6523 -32.9944 55.9412 -66.7657 177.7201 170.0766 47.3698 -68.1445 -64.9785 172.3146 56.8004 56.0963 -66.8879 178.1466 178.7576 55.7734 -59.1921 -64.6183 172.3975 57.432 -0.5353 -179.8465 178.2421 -1.0691 179.8199 -0.6098 0.994 -179.4358 -67.6246 53.4608 172.9944 55.1855 176.2709 -64.1955 171.2205 -67.6941 51.8395 -178.9575 1.0577 0.389 -179.5959 -0.2314 179.6366 -179.8026 0.0654 -179.9006 0.4178 0.0842 -179.5974 179.8247 -0.4956 -0.0431 179.6365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2189.3763740118 39 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= 602 RedAO= T EigKep= 2.30D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.87D-07 NBFU= 599 Berny optimization. local minimum Step number 12 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00365 0.00426 0.00483 0.00613 0.00868 0.00959 0.01340 0.01568 0.01887 0.02207 0.02249 0.02266 0.02282 0.02303 0.02307 0.02321 0.02504 0.02627 0.02642 0.03472 0.03552 0.03678 0.04092 0.04328 0.04518 0.04795 0.04892 0.05102 0.05311 0.05510 0.05548 0.05623 0.05825 0.06977 0.08526 0.08553 0.08616 0.09091 0.09755 0.10397 0.10891 0.11134 0.12349 0.12403 0.12856 0.15083 0.15562 0.15980 0.15997 0.16000 0.16001 0.16009 0.16047 0.16058 0.16900 0.19377 0.20797 0.21941 0.22215 0.22417 0.22628 0.23586 0.24742 0.24814 0.25016 0.25168 0.26664 0.27773 0.28765 0.29750 0.30117 0.30285 0.30945 0.32845 0.33065 0.33842 0.33942 0.34278 0.34327 0.34487 0.34582 0.34632 0.34675 0.34727 0.34814 0.34870 0.35270 0.35694 0.35904 0.35918 0.36108 0.36241 0.36799 0.38026 0.39614 0.40297 0.40731 0.42562 0.44125 0.44890 0.45875 0.48018 0.48337 0.48378 0.51769 0.53982 0.54590 0.55340 0.61167 0.67129 -2.31083554e-08 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 R35 R36 R37 R38 R39 R40 R41 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32264 3.31671 2.66607 2.72315 2.69699 2.71068 2.56947 2.73853 2.55645 2.49860 2.49516 2.57739 2.92295 2.89392 2.87980 2.86881 2.06948 2.07249 2.05955 2.90454 2.07007 2.07366 2.06211 2.05396 2.64965 2.64099 2.89580 2.06697 2.06965 2.63285 2.62785 2.04434 2.06456 2.07027 2.06587 2.62552 2.04293 2.62556 2.04460 2.03735 2.03941 1.90210 1.88364 2.11959 1.90999 2.24750 1.78927 1.79239 1.86497 1.95550 1.91204 1.85893 1.94079 1.93037 1.76683 1.90525 1.90180 2.03232 1.91679 1.93123 1.79439 1.92490 1.88406 1.94467 1.98835 1.92233 1.98224 1.89524 1.88093 1.91073 1.91808 1.87330 1.94768 1.90550 1.88124 1.89224 1.92490 1.91211 2.15618 2.07712 2.04983 1.99298 1.89305 1.88559 1.91089 1.91392 1.86283 2.13299 2.03009 2.12010 2.13198 2.06201 2.08918 1.94501 1.94290 1.93165 1.88784 1.87465 1.87898 2.07972 2.09714 2.10632 2.07213 2.10973 2.10133 1.92631 2.14012 2.21669 2.07925 2.09141 2.11252 2.00677 2.12379 2.15260 -0.22011 1.80962 -2.32442 0.50765 2.66039 -1.51189 -0.18982 -2.28281 1.89601 0.49381 -1.58151 2.60074 -3.04047 -0.00760 1.65153 -2.54026 -0.46451 -1.35844 0.73296 2.80870 0.00814 -3.12267 3.03072 -0.10010 0.00488 -3.12948 -0.00476 3.12547 -0.00022 3.13401 -0.97244 -3.07165 1.11802 1.06094 -1.03827 -3.13179 -3.11120 1.07278 -1.02074 -0.90391 2.24976 -2.96146 0.19220 1.26002 -1.86950 -0.59925 1.46220 -2.63304 -2.66221 -0.60076 1.58719 1.40917 -2.81256 -0.62461 0.98924 -1.14082 3.11838 2.97498 0.84492 -1.17907 -1.10360 3.04952 1.02553 1.03277 -1.10314 -3.11614 -3.12898 1.01830 -0.99469 -1.07560 3.07168 1.05868 -0.00535 3.13999 3.12434 -0.01350 -3.14115 -0.00660 0.01178 -3.13685 -1.15771 0.95156 3.04055 0.96842 3.07769 -1.11651 3.00677 -1.16715 0.92184 -3.13192 0.01020 0.00613 -3.13494 -0.00264 3.13717 -3.13709 0.00272 -3.14057 0.00356 0.00049 -3.13856 3.13887 -0.00528 -0.00095 3.13808 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 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0.00001 -0.00004 -0.00007 -0.00006 -0.00003 -0.00006 -0.00005 -0.00003 -0.00006 -0.00005 0.00001 -0.00002 -0.00003 0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00000 0.00000 0.00005 0.00009 0.00001 0.00005 -0.00008 -0.00007 -0.00007 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00007 -0.00005 -0.00011 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00000 0.00006 0.00005 0.00002 0.00003 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 -0.00004 -0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00003 -0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00001 0.00004 0.00006 0.00007 -0.00004 -0.00005 -0.00007 -0.00002 -0.00006 -0.00006 -0.00001 -0.00002 -0.00001 -0.00006 -0.00008 -0.00015 -0.00016 -0.00020 -0.00012 -0.00013 -0.00017 -0.00002 -0.00003 -0.00004 -0.00005 0.00015 -0.00001 0.00010 0.00011 -0.00016 0.00001 0.00015 0.00016 0.00020 0.00017 0.00017 0.00021 0.00015 0.00016 0.00020 -0.00004 -0.00006 -0.00001 -0.00003 -0.00000 -0.00003 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00007 0.00007 0.00007 -0.00005 -0.00007 -0.00007 -0.00004 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00003 -0.00004 -0.00005 -0.00000 -0.00002 -0.00002 -0.00003 -0.00004 -0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00006 0.00001 0.00003 -0.00006 -0.00006 -0.00006 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00007 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00004 0.00003 3.32266 3.31675 2.66606 2.72315 2.69699 2.71069 2.56946 2.73852 2.55642 2.49857 2.49514 2.57736 2.92296 2.89387 2.87977 2.86882 2.06947 2.07248 2.05956 2.90453 2.07007 2.07367 2.06211 2.05397 2.64965 2.64100 2.89580 2.06697 2.06965 2.63286 2.62785 2.04434 2.06456 2.07026 2.06586 2.62552 2.04292 2.62554 2.04460 2.03736 2.03942 1.90211 1.88364 2.11958 1.90997 2.24752 1.78930 1.79241 1.86496 1.95554 1.91201 1.85894 1.94078 1.93038 1.76684 1.90525 1.90181 2.03231 1.91681 1.93120 1.79439 1.92490 1.88406 1.94468 1.98835 1.92233 1.98226 1.89525 1.88093 1.91073 1.91806 1.87329 1.94772 1.90549 1.88124 1.89222 1.92492 1.91208 2.15617 2.07714 2.04981 1.99297 1.89308 1.88558 1.91089 1.91392 1.86282 2.13297 2.03007 2.12014 2.13198 2.06200 2.08918 1.94501 1.94290 1.93166 1.88785 1.87465 1.87898 2.07969 2.09716 2.10634 2.07213 2.10973 2.10133 1.92632 2.14013 2.21668 2.07924 2.09139 2.11255 2.00674 2.12380 2.15262 -0.22007 1.80968 -2.32434 0.50761 2.66034 -1.51197 -0.18984 -2.28288 1.89595 0.49380 -1.58153 2.60073 -3.04053 -0.00768 1.65138 -2.54042 -0.46472 -1.35856 0.73283 2.80853 0.00813 -3.12270 3.03068 -0.10015 0.00503 -3.12950 -0.00466 3.12558 -0.00038 3.13402 -0.97229 -3.07149 1.11822 1.06110 -1.03810 -3.13157 -3.11105 1.07294 -1.02054 -0.90395 2.24970 -2.96147 0.19217 1.26002 -1.86952 -0.59922 1.46224 -2.63300 -2.66218 -0.60073 1.58722 1.40924 -2.81249 -0.62454 0.98919 -1.14089 3.11831 2.97494 0.84486 -1.17913 -1.10366 3.04945 1.02546 1.03274 -1.10318 -3.11619 -3.12898 1.01828 -0.99472 -1.07563 3.07164 1.05863 -0.00538 3.13997 3.12434 -0.01350 -3.14112 -0.00654 0.01179 -3.13681 -1.15777 0.95149 3.04048 0.96839 3.07765 -1.11654 3.00673 -1.16719 0.92180 -3.13193 0.01018 0.00611 -3.13496 -0.00265 3.13713 -3.13713 0.00265 -3.14057 0.00357 0.00051 -3.13854 3.13888 -0.00528 -0.00091 3.13811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.000712 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.015576e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7583 1.7551 1.4108 1.441 1.4272 1.4344 1.3597 1.4492 1.3528 1.3222 1.3204 1.3639 1.5468 1.5314 1.5239 1.5181 1.0951 1.0967 1.0899 1.537 1.0954 1.0973 1.0912 1.0869 1.4021 1.3976 1.5324 1.0938 1.0952 1.3932 1.3906 1.0818 1.0925 1.0955 1.0932 1.3894 1.0811 1.3894 1.082 1.0781 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.9823 107.9244 121.4435 109.4345 128.7721 102.5178 102.6966 106.8547 112.0421 109.5517 106.5091 111.1993 110.6023 101.2319 109.1629 108.9649 116.4433 109.8238 110.6516 102.8111 110.2885 107.9489 111.4216 113.9242 110.1415 113.5739 108.5893 107.7694 109.4766 109.8979 107.3323 111.5938 109.1773 107.7869 108.4174 110.2888 109.5561 123.5397 119.0101 117.4467 114.1891 108.464 108.0363 109.4857 109.6595 106.7321 122.2111 116.3156 121.473 122.1532 118.1442 119.7013 111.4411 111.3198 110.6756 108.1655 107.4095 107.6577 119.1594 120.1571 120.6835 118.7244 120.8783 120.3971 110.3697 122.6201 127.0069 119.1322 119.829 121.0387 114.9793 121.6842 123.3351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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0.5842 0.351 -179.6189 -0.1514 179.7465 -179.7422 0.1557 -179.9415 0.2042 0.0283 -179.826 179.8441 -0.3027 -0.0543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0485664232 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 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.327198 0.000000 2.922063 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2.585323 4.329279 4.486900 5.034308 3.248350 1.402135 5.329414 0.000000 4.042561 4.013492 3.534330 2.738361 4.740888 5.767705 6.548934 2.524712 4.332988 3.648648 5.271493 3.494692 1.397554 6.170042 2.392813 0.000000 5.356396 9.929667 3.553378 5.290776 4.720861 3.965630 4.963090 4.842998 3.095300 4.571856 2.576977 5.249604 5.928141 1.532392 6.166523 7.060491 0.000000 2.684141 2.717551 4.309140 4.869392 5.892492 6.489035 8.010338 3.863848 5.584985 5.590371 6.159794 4.512489 2.438641 6.460174 1.393247 2.774244 7.417663 0.000000 4.541062 2.727050 4.709977 4.121576 6.028113 7.012681 7.907839 3.824811 5.588976 4.936806 6.358622 4.695289 2.440381 7.177963 2.784729 1.390600 8.184273 2.418964 0.000000 5.742643 9.087510 3.744239 3.022981 1.352815 2.214263 1.320380 3.279173 3.585506 3.620598 5.003013 2.526969 4.679308 5.608257 5.650838 5.335820 5.241144 6.937461 6.679847 0.000000 3.987586 1.755128 5.005598 4.997238 6.502522 7.306257 8.541558 4.332824 6.104481 5.761937 6.731195 5.096616 2.802315 7.288377 2.399543 2.391917 8.324576 1.389366 1.389386 7.366938 0.000000 5.825620 10.173455 4.096907 4.468979 2.091967 1.322201 1.363894 4.266745 3.923568 4.673007 4.966175 3.484382 5.707445 5.017052 6.332162 6.702670 4.138493 7.707362 8.016971 2.096478 8.442358 0.000000 4.913238 8.658999 2.074025 2.730026 2.703696 2.764878 3.092172 2.789011 1.095120 2.157211 2.162553 3.272041 4.204860 2.842516 5.013933 5.082025 2.796787 6.346752 6.401629 2.905965 6.928625 2.948428 0.000000 5.321032 6.961046 2.755002 2.085989 4.562701 5.290958 5.453188 2.830603 2.178518 1.096716 2.713500 4.220023 3.370060 4.156730 4.473560 3.451270 5.083906 5.384668 4.563554 4.687517 5.407740 5.729377 3.060302 0.000000 6.145540 8.354350 3.239934 2.051571 3.880806 4.625666 4.110872 3.196075 2.203909 1.089869 3.140746 4.076723 4.290974 4.530258 5.519867 4.483625 4.945059 6.620037 5.775390 3.528970 6.713377 4.684957 2.419009 1.792697 0.000000 4.936023 7.657837 2.688824 3.822834 5.264208 5.410382 6.129374 3.751335 2.136565 2.746058 1.095436 5.066227 4.275131 2.164522 4.771008 4.905816 3.508453 5.719991 5.836298 5.716554 6.181484 5.909043 3.053782 2.430382 3.446292 0.000000 6.045989 9.224615 3.346530 4.171832 5.130588 5.107871 5.337601 4.397160 2.127349 2.876490 1.097335 5.414654 5.375344 2.171318 6.055927 6.036847 2.844508 7.174510 7.159339 5.263685 7.652434 5.208576 2.458760 3.015561 3.059178 1.766449 0.000000 4.117527 6.639427 3.368136 2.604285 2.080817 3.273324 3.990223 2.156325 4.122534 3.933636 5.562996 1.091224 2.759633 6.151325 3.592011 3.345618 6.300399 4.657585 4.468538 2.758048 5.009881 4.143961 4.120571 4.626166 4.428690 5.861818 6.236059 0.000000 2.740874 6.670082 2.756944 3.335682 2.060046 2.544137 4.227365 2.177094 3.869641 4.310840 5.078351 1.086909 2.762294 5.233533 2.981568 3.919330 5.312151 4.216805 4.932364 3.339931 5.038243 3.787316 3.859097 4.977067 5.018076 5.442225 5.921152 1.779371 0.000000 3.791359 8.055117 2.601103 4.753416 4.882927 4.483860 5.938197 3.991446 2.813156 4.179358 2.150277 4.782985 4.585761 1.093796 4.537283 5.728548 2.159358 5.620445 6.631132 5.730675 6.567785 5.187708 3.234978 4.346473 4.957746 2.464720 3.061117 5.814491 4.696626 0.000000 5.515371 9.329993 3.898760 5.690224 6.080528 5.648728 6.660114 5.286210 3.476231 4.719692 2.145763 6.195665 5.968134 1.095212 6.086557 6.928142 2.162631 7.096587 7.839368 6.655528 7.898756 6.027120 3.823401 4.752708 5.258401 2.450096 2.481270 7.199593 6.278701 1.756601 0.000000 4.902959 4.870282 3.773806 2.305483 4.670545 5.823580 6.219611 2.678387 4.247699 3.231764 5.284860 3.628451 2.133024 6.381752 3.369814 1.081818 7.204388 3.856045 2.143565 4.991623 3.374617 6.585090 4.928462 3.063582 3.869781 4.980553 5.888620 3.352871 4.306483 6.114655 7.152518 0.000000 4.894763 9.644659 3.123144 4.779237 3.753737 2.893474 4.060808 4.253994 2.849485 4.315454 2.901153 4.397026 5.453464 2.183069 5.735113 6.640213 1.092520 7.059638 7.820749 4.339337 7.986083 3.124586 2.314297 5.006440 4.692828 3.880050 3.298644 5.445432 4.437441 2.486675 3.076918 6.776871 0.000000 6.342515 10.716489 4.203495 5.596662 5.121952 4.419523 4.920959 5.409947 3.392086 4.710430 2.811123 5.828915 6.605270 2.183840 7.007848 7.630913 1.095539 8.275368 8.815107 5.373073 9.085731 4.276221 2.941516 5.248967 4.851736 3.811221 2.639656 6.821988 6.043914 3.078121 2.562144 7.635108 1.772033 0.000000 5.658731 10.463128 4.369951 6.270483 5.480703 4.552878 5.745185 5.677794 4.117864 5.618392 3.515465 5.984301 6.660041 2.174005 6.705895 7.865261 1.093210 7.903318 8.918914 6.098531 8.919235 4.756450 3.840683 6.088258 6.032631 4.322485 3.807446 7.062119 5.879133 2.529218 2.462606 8.104746 1.761648 1.766884 0.000000 2.790532 2.859851 5.007432 5.846010 6.604474 7.047539 8.750372 4.733678 6.337524 6.510506 6.784657 5.260765 3.414646 6.876357 2.150164 3.855309 7.819611 1.081072 3.399562 7.740311 2.152205 8.315786 7.073791 6.308984 7.563707 6.342717 7.839559 5.470627 4.781181 5.936133 7.443393 4.937101 7.495808 8.751105 8.173098 0.000000 5.622741 2.871013 5.615204 4.720600 6.822177 7.891506 8.587739 4.680787 6.347838 5.497631 7.106475 5.540921 3.419627 8.044400 3.866684 2.156093 9.079672 3.398463 1.081957 7.331432 2.149951 8.824173 7.165276 5.034570 6.219746 6.531416 7.818877 5.186616 5.874778 7.566940 8.668826 2.481923 8.738040 9.645180 9.858424 4.292589 0.000000 6.215645 8.913408 4.165595 2.806351 2.136565 3.239121 2.149285 3.427945 3.956870 3.553218 5.419715 2.851941 4.684717 6.249507 5.820815 5.060636 6.056629 7.008247 6.383204 1.078122 7.235218 3.154531 3.468147 4.545828 3.322894 6.003895 5.626294 2.724815 3.822165 6.385839 7.266388 4.535078 5.234234 6.138278 6.980775 7.899775 6.900136 0.000000 6.448209 11.069388 4.839690 5.454160 3.132401 2.100445 2.154682 5.205123 4.590942 5.502604 5.396348 4.471258 6.629716 5.211058 7.149927 7.687480 4.063877 8.530018 8.989238 3.137617 9.347122 1.079211 3.568376 6.532253 5.479093 6.412668 5.552366 5.178279 4.637178 5.453839 6.133297 7.605042 3.115683 4.105896 4.499545 9.065503 9.825642 4.167294 0.000000 C15H17Cl2N3O2 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 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4282016 0.1417874 0.1333120 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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.3901700498 39 39 39 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 -0.0486622098 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2175.0369381191 39 39 39 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 -0.0491144165 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2173.9694793151 39 39 39 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 -0.0491007113 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2173.0404074893 39 39 39 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 -0.0490371814 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2174.0766648310 39 39 39 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 -0.0491126383 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2173.2366056819 39 39 39 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 -0.0489911131 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2173.3596279478 39 39 39 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 -0.0490242728 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2173.2976199016 39 39 39 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 -0.0490357446 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2173.2457822333 39 39 39 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 -0.0490315844 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2173.2569694107 39 39 39 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 -0.0490324782 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2173.2928010309 39 39 39 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 -0.0490352599 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= 602 RedAO= T EigKep= 2.42D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.44D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.69350296382 -1816.89347303232 -0.199970068505 -1817.20289580639 -0.309422774063 -1817.22311169470 -0.020215888309 -1817.23982714818 -0.016715453488 -1817.24062948735 -0.000802339166 -1817.24071876621 -0.000089278860 -1817.24072667071 -0.000007904495 -1817.24072721743 -0.000000546728 -1817.24072729766 -0.000000080227 -1817.24072730161 -0.000000003947 -1817.24072730352 -0.000000001912 -1817.24072730375 -0.000000000230 -1817.24072730379 -0.000000000041 -1817.24072730367 0.000000000119 -1817.24072730 15 1.812067524422e+03 -8.655269972470e+03 2.836633913155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. 6.06231888e-01 6.51026194e-02 9.60544709e-01 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 17 17 8 8 7 7 7 6 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 1 1 -0.004838632 0.002481862 0.014029376 0.002832680 -0.014320046 -0.001898330 -0.008632156 -0.003462471 0.011136212 0.010616307 0.005342959 -0.010080926 0.006299288 -0.008972449 -0.005638566 -0.008346359 -0.006391516 0.016289603 -0.000312775 0.014724913 -0.004462633 0.009817792 -0.007505881 0.003534990 -0.006438616 0.007838735 -0.004856435 -0.008588157 0.003687745 -0.007379292 -0.002400874 -0.000877601 -0.002328944 0.006602473 -0.004814871 0.003037777 0.000353051 0.000061550 -0.000787336 -0.002254126 -0.002196721 0.001481282 0.001932788 -0.001830635 -0.003871969 0.001361469 0.002767217 -0.004787996 0.000499138 0.002530871 0.002762221 -0.000998455 -0.003877785 0.003464444 0.001968833 -0.000406319 -0.005040068 0.009561951 -0.002004850 -0.014179488 -0.001215769 0.006212638 0.001108367 -0.008308023 0.012591502 0.009375718 0.001879608 -0.001041399 0.000885067 0.000641626 -0.001437160 0.000778612 0.000957384 0.000666092 0.000054198 0.001019606 -0.001211079 -0.000286163 -0.000514608 0.001550989 -0.000839150 -0.000571590 0.000209190 -0.001814478 -0.001759293 -0.000435559 -0.000138561 0.001781532 -0.000978175 0.000234023 -0.001860896 -0.000369481 -0.000197461 -0.000550184 0.001895326 0.000090348 0.001943175 0.000039467 -0.000176211 -0.000829245 0.001720567 -0.001516220 -0.001188864 -0.000221600 0.001951972 -0.000089208 -0.000340880 0.000436051 0.000431416 -0.000813824 -0.000733766 -0.000422207 -0.001071468 -0.000060037 -0.000380078 0.000260145 0.000423769 0.016289603 0.005087284 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24517694773 -1817.24517916706 -0.000002219331 -1817.24517915338 0.000000013676 -1817.24517919684 -0.000000043456 -1817.24517919830 -0.000000001457 -1817.24517919885 -0.000000000557 -1817.24517919859 0.000000000260 -1817.24517919863 -0.000000000035 -1817.24517919867 -0.000000000044 -1817.24517920 9 1.811393957049e+03 -8.622601811495e+03 2.820718909476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT130343S Fri Sep 3 01:06:24 2021 5.08364123e-01 8.05642973e-03 9.97005954e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2451792 3.796E-9 7.218E-6 6.796941,-11.7922539,4.9953129,-2.9587292,-0.0567798,-2.1948937 C01 [X(C15H17Cl2N3O2)] -0.1511794 -0.3880127 -1.0388026 -0.000001331 0.000000452 0.000006729 0.000002164 -0.000010943 -0.000002757 0.000001171 -0.000001977 -0.000009378 0.000003829 -0.000005512 0.000002691 0.000015423 0.000007777 -0.000006617 -0.000014442 0.000011614 -0.000019455 -0.000012942 -0.000014964 -0.000002674 -0.000002295 -0.000006984 0.000006307 0.000010222 -0.000004522 -0.000008532 -0.000010931 0.000001141 0.000008507 0.000004316 0.000000166 0.000004853 -0.000012972 0.000011494 -0.000001690 -0.000006424 0.000023381 0.000006695 0.000001816 -0.000001060 -0.000003423 0.000003990 0.000002261 -0.000016671 -0.000001397 -0.000007262 -0.000000528 -0.000000024 -0.000000307 -0.000002129 -0.000004836 -0.000015551 0.000016531 0.000005120 -0.000007139 -0.000000940 -0.000005735 -0.000004046 0.000017661 -0.000002973 0.000020231 -0.000004273 0.000025519 -0.000009328 0.000008494 -0.000005331 0.000000748 -0.000000443 0.000000162 0.000002280 -0.000000295 0.000000016 -0.000000100 -0.000002311 -0.000001419 0.000002222 -0.000000257 -0.000003088 0.000001598 -0.000000101 0.000000843 -0.000001732 0.000000334 0.000008429 -0.000003056 0.000003437 -0.000002089 -0.000000006 0.000002310 0.000000452 -0.000000092 0.000000538 0.000002559 0.000001073 -0.000001743 0.000000040 -0.000000005 0.000001489 0.000000376 -0.000000327 0.000000858 0.000000780 0.000001671 0.000001031 0.000001642 0.000002219 -0.000003606 -0.000003568 0.000000690 -0.000000634 0.000004042 0.000002591 -0.000001001 -0.000001115 0.000001307 0.000000996 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF166 gas EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF166 gas 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 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 2 2 2 0 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 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF166/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 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7583 1.7551 1.4108 1.441 1.4272 1.4344 1.3597 1.4492 1.3528 1.3222 1.3204 1.3639 1.5468 1.5314 1.5239 1.5181 1.0951 1.0967 1.0899 1.537 1.0954 1.0973 1.0912 1.0869 1.4021 1.3976 1.5324 1.0938 1.0952 1.3932 1.3906 1.0818 1.0925 1.0955 1.0932 1.3894 1.0811 1.3894 1.082 1.0781 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.9823 107.9244 121.4435 109.4345 128.7721 102.5178 102.6966 106.8547 112.0421 109.5517 106.5091 111.1993 110.6023 101.2319 109.1629 108.9649 116.4433 109.8238 110.6516 102.8111 110.2885 107.9489 111.4216 113.9242 110.1415 113.5739 108.5893 107.7694 109.4766 109.8979 107.3323 111.5938 109.1773 107.7869 108.4174 110.2888 109.5561 123.5397 119.0101 117.4467 114.1891 108.464 108.0363 109.4857 109.6595 106.7321 122.2111 116.3156 121.473 122.1532 118.1442 119.7013 111.4411 111.3198 110.6756 108.1655 107.4095 107.6577 119.1594 120.1571 120.6835 118.7244 120.8783 120.3971 110.3697 122.6201 127.0069 119.1322 119.829 121.0387 114.9793 121.6842 123.3351 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -12.6116 103.6838 -133.1793 29.0862 152.4292 -86.6252 -10.8759 -130.7956 108.6334 28.2933 -90.6139 149.0116 -174.2061 -0.4353 94.6254 -145.5461 -26.6147 -77.8331 41.9954 160.9268 0.4666 -178.916 173.6473 -5.7353 0.2797 -179.3063 -0.2727 179.0761 -0.0126 179.5658 -55.7169 -175.9925 64.0578 60.7871 -59.4885 -179.4382 -178.2589 61.4655 -58.4842 -51.7903 128.9016 -169.6794 11.0125 72.1938 -107.1143 -34.3346 83.7778 -150.8619 -152.5336 -34.4211 90.9391 80.7397 -161.1478 -35.7876 56.6794 -65.364 178.6698 170.4537 48.4103 -67.556 -63.2317 174.7249 58.7586 59.1731 -63.2052 -178.5415 -179.2772 58.3445 -56.9918 -61.6276 175.9942 60.6579 -0.3068 179.9084 179.0114 -0.7734 -179.9748 -0.3779 0.6751 -179.7281 -66.3319 54.5201 174.2105 55.4864 176.3384 -63.9713 172.2751 -66.8729 52.8174 -179.4459 0.5842 0.351 -179.6189 -0.1514 179.7465 -179.7422 0.1557 -179.9415 0.2042 0.0283 -179.826 179.8441 -0.3027 -0.0543 179.7989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00222 0.00269 0.00351 0.00408 0.00434 0.00666 0.00810 0.00872 0.00969 0.01333 0.01747 0.01785 0.02120 0.02302 0.02411 0.02512 0.02719 0.03025 0.03467 0.03538 0.03676 0.03728 0.03786 0.03869 0.04103 0.04284 0.04363 0.04577 0.04713 0.04838 0.05150 0.05374 0.05780 0.06011 0.07082 0.07238 0.07387 0.07557 0.08301 0.09065 0.09539 0.09975 0.10616 0.10665 0.10782 0.11312 0.11549 0.11590 0.11752 0.11897 0.12170 0.12251 0.13821 0.14332 0.15667 0.16011 0.16201 0.16356 0.17790 0.18411 0.19385 0.20229 0.20897 0.21314 0.21587 0.22006 0.23232 0.23490 0.24192 0.24592 0.24922 0.25648 0.25847 0.26217 0.27949 0.28771 0.29415 0.30436 0.31160 0.31672 0.32351 0.32452 0.32682 0.32762 0.32921 0.33270 0.33577 0.33692 0.34015 0.34152 0.34294 0.34843 0.35183 0.35651 0.36030 0.36274 0.36493 0.36800 0.37171 0.37327 0.37886 0.41142 0.41445 0.42766 0.45177 0.45855 0.46343 0.50272 0.50857 0.52309 0.60003 Angle between quadratic step and forces= 71.09 degrees. 1 2 0.00017792 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32264 3.31671 2.66607 2.72315 2.69699 2.71068 2.56947 2.73853 2.55645 2.49860 2.49516 2.57739 2.92295 2.89392 2.87980 2.86881 2.06948 2.07249 2.05955 2.90454 2.07007 2.07366 2.06211 2.05396 2.64965 2.64099 2.89580 2.06697 2.06965 2.63285 2.62785 2.04434 2.06456 2.07027 2.06587 2.62552 2.04293 2.62556 2.04460 2.03735 2.03941 1.90210 1.88364 2.11959 1.90999 2.24750 1.78927 1.79239 1.86497 1.95550 1.91204 1.85893 1.94079 1.93037 1.76683 1.90525 1.90180 2.03232 1.91679 1.93123 1.79439 1.92490 1.88406 1.94467 1.98835 1.92233 1.98224 1.89524 1.88093 1.91073 1.91808 1.87330 1.94768 1.90550 1.88124 1.89224 1.92490 1.91211 2.15618 2.07712 2.04983 1.99298 1.89305 1.88559 1.91089 1.91392 1.86283 2.13299 2.03009 2.12010 2.13198 2.06201 2.08918 1.94501 1.94290 1.93165 1.88784 1.87465 1.87898 2.07972 2.09714 2.10632 2.07213 2.10973 2.10133 1.92631 2.14012 2.21669 2.07925 2.09141 2.11252 2.00677 2.12379 2.15260 -0.22011 1.80962 -2.32442 0.50765 2.66039 -1.51189 -0.18982 -2.28281 1.89601 0.49381 -1.58151 2.60074 -3.04047 -0.00760 1.65153 -2.54026 -0.46451 -1.35844 0.73296 2.80870 0.00814 -3.12267 3.03072 -0.10010 0.00488 -3.12948 -0.00476 3.12547 -0.00022 3.13401 -0.97244 -3.07165 1.11802 1.06094 -1.03827 -3.13179 -3.11120 1.07278 -1.02074 -0.90391 2.24976 -2.96146 0.19220 1.26002 -1.86950 -0.59925 1.46220 -2.63304 -2.66221 -0.60076 1.58719 1.40917 -2.81256 -0.62461 0.98924 -1.14082 3.11838 2.97498 0.84492 -1.17907 -1.10360 3.04952 1.02553 1.03277 -1.10314 -3.11614 -3.12898 1.01830 -0.99469 -1.07560 3.07168 1.05868 -0.00535 3.13999 3.12434 -0.01350 -3.14115 -0.00660 0.01178 -3.13685 -1.15771 0.95156 3.04055 0.96842 3.07769 -1.11651 3.00677 -1.16715 0.92184 -3.13192 0.01020 0.00613 -3.13494 -0.00264 3.13717 -3.13709 0.00272 -3.14057 0.00356 0.00049 -3.13856 3.13887 -0.00528 -0.00095 3.13808 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 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0.00006 -0.00002 0.00002 -0.00004 -0.00005 -0.00001 -0.00003 -0.00010 -0.00039 -0.00046 -0.00054 -0.00029 -0.00037 -0.00045 0.00003 -0.00004 -0.00006 -0.00013 0.00015 -0.00000 0.00006 0.00013 -0.00014 0.00002 0.00014 0.00019 0.00028 0.00015 0.00020 0.00029 0.00012 0.00016 0.00026 -0.00006 -0.00010 -0.00003 -0.00007 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 0.00005 0.00004 -0.00008 -0.00012 -0.00010 -0.00007 -0.00011 -0.00010 -0.00008 -0.00011 -0.00010 -0.00006 -0.00008 -0.00008 -0.00002 -0.00003 -0.00003 -0.00006 -0.00007 -0.00007 -0.00006 -0.00005 -0.00002 -0.00001 0.00005 0.00008 0.00002 0.00004 -0.00009 -0.00009 -0.00009 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00007 -0.00004 -0.00010 0.00001 0.00002 0.00003 0.00004 -0.00000 -0.00001 0.00005 0.00005 0.00004 0.00006 -0.00003 -0.00001 0.00001 0.00002 -0.00000 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00009 -0.00003 -0.00004 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00000 0.00003 -0.00005 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00006 -0.00003 0.00004 -0.00007 0.00008 -0.00007 0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00005 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00000 -0.00005 -0.00005 -0.00002 0.00003 0.00004 -0.00001 0.00006 -0.00002 0.00002 -0.00004 -0.00005 -0.00001 -0.00003 -0.00010 -0.00039 -0.00046 -0.00054 -0.00029 -0.00037 -0.00045 0.00003 -0.00004 -0.00006 -0.00013 0.00015 -0.00000 0.00006 0.00013 -0.00014 0.00002 0.00014 0.00019 0.00028 0.00015 0.00020 0.00029 0.00012 0.00016 0.00026 -0.00006 -0.00010 -0.00003 -0.00007 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 0.00005 0.00004 -0.00008 -0.00012 -0.00010 -0.00007 -0.00011 -0.00010 -0.00008 -0.00011 -0.00010 -0.00006 -0.00008 -0.00008 -0.00002 -0.00003 -0.00003 -0.00006 -0.00007 -0.00007 -0.00006 -0.00005 -0.00002 -0.00001 0.00005 0.00008 0.00002 0.00004 -0.00009 -0.00009 -0.00009 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00007 -0.00004 -0.00010 0.00001 0.00002 0.00003 0.00004 -0.00000 -0.00001 0.00005 0.00005 3.32269 3.31677 2.66605 2.72314 2.69700 2.71070 2.56946 2.73850 2.55642 2.49856 2.49514 2.57737 2.92295 2.89387 2.87976 2.86882 2.06948 2.07249 2.05956 2.90453 2.07007 2.07367 2.06212 2.05398 2.64965 2.64101 2.89580 2.06697 2.06965 2.63287 2.62786 2.04435 2.06456 2.07027 2.06587 2.62553 2.04292 2.62554 2.04460 2.03736 2.03942 1.90211 1.88364 2.11956 1.90998 2.24753 1.78928 1.79240 1.86496 1.95560 1.91201 1.85890 1.94079 1.93036 1.76683 1.90525 1.90182 2.03232 1.91681 1.93119 1.79439 1.92489 1.88406 1.94468 1.98838 1.92231 1.98226 1.89526 1.88093 1.91073 1.91805 1.87328 1.94774 1.90548 1.88128 1.89217 1.92498 1.91204 2.15618 2.07715 2.04980 1.99296 1.89309 1.88558 1.91088 1.91392 1.86281 2.13297 2.03006 2.12015 2.13199 2.06201 2.08917 1.94501 1.94290 1.93167 1.88785 1.87464 1.87897 2.07967 2.09717 2.10634 2.07212 2.10972 2.10134 1.92632 2.14015 2.21666 2.07924 2.09139 2.11256 2.00676 2.12380 2.15260 -0.22016 1.80957 -2.32444 0.50768 2.66043 -1.51191 -0.18976 -2.28284 1.89603 0.49377 -1.58156 2.60073 -3.04050 -0.00770 1.65114 -2.54072 -0.46506 -1.35874 0.73259 2.80826 0.00817 -3.12272 3.03066 -0.10023 0.00503 -3.12949 -0.00470 3.12560 -0.00036 3.13403 -0.97230 -3.07146 1.11830 1.06109 -1.03807 -3.13150 -3.11109 1.07294 -1.02049 -0.90397 2.24965 -2.96150 0.19213 1.26005 -1.86951 -0.59924 1.46221 -2.63303 -2.66220 -0.60075 1.58719 1.40922 -2.81251 -0.62457 0.98916 -1.14093 3.11827 2.97490 0.84481 -1.17917 -1.10368 3.04941 1.02543 1.03270 -1.10322 -3.11622 -3.12900 1.01827 -0.99473 -1.07566 3.07160 1.05861 -0.00542 3.13995 3.12431 -0.01351 -3.14110 -0.00651 0.01180 -3.13680 -1.15780 0.95147 3.04046 0.96837 3.07764 -1.11656 3.00670 -1.16722 0.92177 -3.13192 0.01018 0.00612 -3.13497 -0.00265 3.13710 -3.13713 0.00262 -3.14056 0.00358 0.00053 -3.13852 3.13887 -0.00530 -0.00089 3.13813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.000802 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.172442e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7583 1.7551 1.4108 1.441 1.4272 1.4344 1.3597 1.4492 1.3528 1.3222 1.3204 1.3639 1.5468 1.5314 1.5239 1.5181 1.0951 1.0967 1.0899 1.537 1.0954 1.0973 1.0912 1.0869 1.4021 1.3976 1.5324 1.0938 1.0952 1.3932 1.3906 1.0818 1.0925 1.0955 1.0932 1.3894 1.0811 1.3894 1.082 1.0781 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.9823 107.9244 121.4435 109.4345 128.7721 102.5178 102.6966 106.8547 112.0421 109.5517 106.5091 111.1993 110.6023 101.2319 109.1629 108.9649 116.4433 109.8238 110.6516 102.8111 110.2885 107.9489 111.4216 113.9242 110.1415 113.5739 108.5893 107.7694 109.4766 109.8979 107.3323 111.5938 109.1773 107.7869 108.4174 110.2888 109.5561 123.5397 119.0101 117.4467 114.1891 108.464 108.0363 109.4857 109.6595 106.7321 122.2111 116.3156 121.473 122.1532 118.1442 119.7013 111.4411 111.3198 110.6756 108.1655 107.4095 107.6577 119.1594 120.1571 120.6835 118.7244 120.8783 120.3971 110.3697 122.6201 127.0069 119.1322 119.829 121.0387 114.9793 121.6842 123.3351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -12.6116 103.6838 -133.1793 29.0862 152.4292 -86.6252 -10.8759 -130.7956 108.6334 28.2933 -90.6139 149.0116 -174.2061 -0.4353 94.6254 -145.5461 -26.6147 -77.8331 41.9954 160.9268 0.4666 -178.916 173.6473 -5.7353 0.2797 -179.3063 -0.2727 179.0761 -0.0126 179.5658 -55.7169 -175.9925 64.0578 60.7871 -59.4885 -179.4382 -178.2589 61.4655 -58.4842 -51.7903 128.9016 -169.6794 11.0125 72.1938 -107.1143 -34.3346 83.7778 -150.8619 -152.5336 -34.4211 90.9391 80.7397 -161.1478 -35.7876 56.6794 -65.364 178.6698 170.4537 48.4103 -67.556 -63.2317 174.7249 58.7586 59.1731 -63.2052 -178.5415 -179.2772 58.3445 -56.9918 -61.6276 175.9942 60.6579 -0.3068 179.9084 179.0114 -0.7734 -179.9748 -0.3779 0.6751 -179.7281 -66.3319 54.5201 174.2105 55.4864 176.3384 -63.9713 172.2751 -66.8729 52.8174 -179.4459 0.5842 0.351 -179.6189 -0.1514 179.7465 -179.7422 0.1557 -179.9415 0.2042 0.0283 -179.826 179.8441 -0.3027 -0.0543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2173.2928010309 39 39 39 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 -0.0490352599 0.000000 5.383288 0.000000 3.022589 6.715353 0.000000 4.596150 6.701238 2.279233 0.000000 4.462228 8.224014 2.889706 2.840197 0.000000 4.542292 9.013390 3.206325 3.906040 1.359703 0.000000 6.507414 10.278833 4.435962 4.101197 2.194766 2.265280 0.000000 3.192485 6.087904 1.410824 1.427187 2.478388 3.335205 4.317201 0.000000 4.439704 7.800266 1.441028 2.312864 3.209421 3.478234 4.042091 2.321549 0.000000 5.133934 7.423454 2.292244 1.434428 3.579012 4.315995 4.356530 2.313990 1.523923 0.000000 4.968601 8.310918 2.411935 3.676736 4.608675 4.596900 5.245722 3.602709 1.518111 2.586010 0.000000 3.439809 6.800019 2.453730 2.384099 1.449169 2.450443 3.603679 1.546757 3.299766 3.469077 4.685120 0.000000 2.772313 4.557413 2.404509 2.441866 3.819767 4.651602 5.793360 1.531394 3.514611 3.318817 4.478591 2.530734 0.000000 4.751706 8.820577 2.919082 4.781964 4.989963 4.576657 5.661729 4.315704 2.556060 3.942296 1.537014 5.133510 5.132428 0.000000 1.758266 4.012879 2.988281 3.763093 4.568665 5.125006 6.669873 2.585323 4.329279 4.486900 5.034308 3.248350 1.402135 5.329414 0.000000 4.042561 4.013492 3.534330 2.738361 4.740888 5.767705 6.548934 2.524712 4.332988 3.648648 5.271493 3.494692 1.397554 6.170042 2.392813 0.000000 5.356396 9.929667 3.553378 5.290776 4.720861 3.965630 4.963090 4.842998 3.095300 4.571856 2.576977 5.249604 5.928141 1.532392 6.166523 7.060491 0.000000 2.684141 2.717551 4.309140 4.869392 5.892492 6.489035 8.010338 3.863848 5.584985 5.590371 6.159794 4.512489 2.438641 6.460174 1.393247 2.774244 7.417663 0.000000 4.541062 2.727050 4.709977 4.121576 6.028113 7.012681 7.907839 3.824811 5.588976 4.936806 6.358622 4.695289 2.440381 7.177963 2.784729 1.390600 8.184273 2.418964 0.000000 5.742643 9.087510 3.744239 3.022981 1.352815 2.214263 1.320380 3.279173 3.585506 3.620598 5.003013 2.526969 4.679308 5.608257 5.650838 5.335820 5.241144 6.937461 6.679847 0.000000 3.987586 1.755128 5.005598 4.997238 6.502522 7.306257 8.541558 4.332824 6.104481 5.761937 6.731195 5.096616 2.802315 7.288377 2.399543 2.391917 8.324576 1.389366 1.389386 7.366938 0.000000 5.825620 10.173455 4.096907 4.468979 2.091967 1.322201 1.363894 4.266745 3.923568 4.673007 4.966175 3.484382 5.707445 5.017052 6.332162 6.702670 4.138493 7.707362 8.016971 2.096478 8.442358 0.000000 4.913238 8.658999 2.074025 2.730026 2.703696 2.764878 3.092172 2.789011 1.095120 2.157211 2.162553 3.272041 4.204860 2.842516 5.013933 5.082025 2.796787 6.346752 6.401629 2.905965 6.928625 2.948428 0.000000 5.321032 6.961046 2.755002 2.085989 4.562701 5.290958 5.453188 2.830603 2.178518 1.096716 2.713500 4.220023 3.370060 4.156730 4.473560 3.451270 5.083906 5.384668 4.563554 4.687517 5.407740 5.729377 3.060302 0.000000 6.145540 8.354350 3.239934 2.051571 3.880806 4.625666 4.110872 3.196075 2.203909 1.089869 3.140746 4.076723 4.290974 4.530258 5.519867 4.483625 4.945059 6.620037 5.775390 3.528970 6.713377 4.684957 2.419009 1.792697 0.000000 4.936023 7.657837 2.688824 3.822834 5.264208 5.410382 6.129374 3.751335 2.136565 2.746058 1.095436 5.066227 4.275131 2.164522 4.771008 4.905816 3.508453 5.719991 5.836298 5.716554 6.181484 5.909043 3.053782 2.430382 3.446292 0.000000 6.045989 9.224615 3.346530 4.171832 5.130588 5.107871 5.337601 4.397160 2.127349 2.876490 1.097335 5.414654 5.375344 2.171318 6.055927 6.036847 2.844508 7.174510 7.159339 5.263685 7.652434 5.208576 2.458760 3.015561 3.059178 1.766449 0.000000 4.117527 6.639427 3.368136 2.604285 2.080817 3.273324 3.990223 2.156325 4.122534 3.933636 5.562996 1.091224 2.759633 6.151325 3.592011 3.345618 6.300399 4.657585 4.468538 2.758048 5.009881 4.143961 4.120571 4.626166 4.428690 5.861818 6.236059 0.000000 2.740874 6.670082 2.756944 3.335682 2.060046 2.544137 4.227365 2.177094 3.869641 4.310840 5.078351 1.086909 2.762294 5.233533 2.981568 3.919330 5.312151 4.216805 4.932364 3.339931 5.038243 3.787316 3.859097 4.977067 5.018076 5.442225 5.921152 1.779371 0.000000 3.791359 8.055117 2.601103 4.753416 4.882927 4.483860 5.938197 3.991446 2.813156 4.179358 2.150277 4.782985 4.585761 1.093796 4.537283 5.728548 2.159358 5.620445 6.631132 5.730675 6.567785 5.187708 3.234978 4.346473 4.957746 2.464720 3.061117 5.814491 4.696626 0.000000 5.515371 9.329993 3.898760 5.690224 6.080528 5.648728 6.660114 5.286210 3.476231 4.719692 2.145763 6.195665 5.968134 1.095212 6.086557 6.928142 2.162631 7.096587 7.839368 6.655528 7.898756 6.027120 3.823401 4.752708 5.258401 2.450096 2.481270 7.199593 6.278701 1.756601 0.000000 4.902959 4.870282 3.773806 2.305483 4.670545 5.823580 6.219611 2.678387 4.247699 3.231764 5.284860 3.628451 2.133024 6.381752 3.369814 1.081818 7.204388 3.856045 2.143565 4.991623 3.374617 6.585090 4.928462 3.063582 3.869781 4.980553 5.888620 3.352871 4.306483 6.114655 7.152518 0.000000 4.894763 9.644659 3.123144 4.779237 3.753737 2.893474 4.060808 4.253994 2.849485 4.315454 2.901153 4.397026 5.453464 2.183069 5.735113 6.640213 1.092520 7.059638 7.820749 4.339337 7.986083 3.124586 2.314297 5.006440 4.692828 3.880050 3.298644 5.445432 4.437441 2.486675 3.076918 6.776871 0.000000 6.342515 10.716489 4.203495 5.596662 5.121952 4.419523 4.920959 5.409947 3.392086 4.710430 2.811123 5.828915 6.605270 2.183840 7.007848 7.630913 1.095539 8.275368 8.815107 5.373073 9.085731 4.276221 2.941516 5.248967 4.851736 3.811221 2.639656 6.821988 6.043914 3.078121 2.562144 7.635108 1.772033 0.000000 5.658731 10.463128 4.369951 6.270483 5.480703 4.552878 5.745185 5.677794 4.117864 5.618392 3.515465 5.984301 6.660041 2.174005 6.705895 7.865261 1.093210 7.903318 8.918914 6.098531 8.919235 4.756450 3.840683 6.088258 6.032631 4.322485 3.807446 7.062119 5.879133 2.529218 2.462606 8.104746 1.761648 1.766884 0.000000 2.790532 2.859851 5.007432 5.846010 6.604474 7.047539 8.750372 4.733678 6.337524 6.510506 6.784657 5.260765 3.414646 6.876357 2.150164 3.855309 7.819611 1.081072 3.399562 7.740311 2.152205 8.315786 7.073791 6.308984 7.563707 6.342717 7.839559 5.470627 4.781181 5.936133 7.443393 4.937101 7.495808 8.751105 8.173098 0.000000 5.622741 2.871013 5.615204 4.720600 6.822177 7.891506 8.587739 4.680787 6.347838 5.497631 7.106475 5.540921 3.419627 8.044400 3.866684 2.156093 9.079672 3.398463 1.081957 7.331432 2.149951 8.824173 7.165276 5.034570 6.219746 6.531416 7.818877 5.186616 5.874778 7.566940 8.668826 2.481923 8.738040 9.645180 9.858424 4.292589 0.000000 6.215645 8.913408 4.165595 2.806351 2.136565 3.239121 2.149285 3.427945 3.956870 3.553218 5.419715 2.851941 4.684717 6.249507 5.820815 5.060636 6.056629 7.008247 6.383204 1.078122 7.235218 3.154531 3.468147 4.545828 3.322894 6.003895 5.626294 2.724815 3.822165 6.385839 7.266388 4.535078 5.234234 6.138278 6.980775 7.899775 6.900136 0.000000 6.448209 11.069388 4.839690 5.454160 3.132401 2.100445 2.154682 5.205123 4.590942 5.502604 5.396348 4.471258 6.629716 5.211058 7.149927 7.687480 4.063877 8.530018 8.989238 3.137617 9.347122 1.079211 3.568376 6.532253 5.479093 6.412668 5.552366 5.178279 4.637178 5.453839 6.133297 7.605042 3.115683 4.105896 4.499545 9.065503 9.825642 4.167294 0.000000 C15H17Cl2N3O2 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 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4282016 0.1417874 0.1333120 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= 602 RedAO= T EigKep= 2.42D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.44D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24517919867 -1817.24517920 1 1.811393957037e+03 -8.622601811577e+03 2.820718909571e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.89% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.61D+02 5.96D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 5.40D+01 8.96D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 4.91D-01 5.52D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.89D-03 3.02D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 8.07D-06 2.20D-04. 108 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.66D-08 1.19D-05. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.41D-11 3.42D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.09D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 743 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.499 -2.398 184.328 8.008 -23.157 192.938 394.395 -0.961 281.216 8.131 -58.799 318.865 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT125088.300S Fri Sep 3 03:23:13 2021 5.08362910e-01 8.05676979e-03 9.97005461e-01 2.92498911e+02 -2.39793147e+00 1.84327544e+02 8.00765457e+00 -2.31568933e+01 1.92937610e+02 -0.0018 -0.0016 -0.0015 0.6191 1.5382 5.7309 28.5474 33.6656 43.5076 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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-0.000012970 0.000011457 -0.000001705 -0.000006423 0.000023358 0.000006711 0.000001819 -0.000001061 -0.000003413 0.000004001 0.000002323 -0.000016738 -0.000001410 -0.000007231 -0.000000489 -0.000000016 -0.000000301 -0.000002128 -0.000004833 -0.000015535 0.000016518 0.000005112 -0.000007096 -0.000000940 -0.000005741 -0.000004035 0.000017656 -0.000002961 0.000020168 -0.000004267 0.000025524 -0.000009333 0.000008498 -0.000005334 0.000000749 -0.000000449 0.000000165 0.000002281 -0.000000293 0.000000018 -0.000000098 -0.000002312 -0.000001419 0.000002221 -0.000000258 -0.000003088 0.000001598 -0.000000102 0.000000842 -0.000001730 0.000000334 0.000008431 -0.000003049 0.000003425 -0.000002092 -0.000000002 0.000002306 0.000000451 -0.000000093 0.000000537 0.000002559 0.000001061 -0.000001736 0.000000030 -0.000000006 0.000001486 0.000000377 -0.000000331 0.000000859 0.000000782 0.000001671 0.000001028 0.000001643 0.000002212 -0.000003604 -0.000003564 0.000000682 -0.000000643 0.000004050 0.000002588 -0.000001015 -0.000001107 0.000001296 0.000000984 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 3-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF166/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RR CONF166 gas 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 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 2 2 2 0 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 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 624 A 602 A 602 962 624 89 89 2173.2928010309 39 39 39 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 -0.0490352599 0.000000 5.383288 0.000000 3.022589 6.715353 0.000000 4.596150 6.701238 2.279233 0.000000 4.462228 8.224014 2.889706 2.840197 0.000000 4.542292 9.013390 3.206325 3.906040 1.359703 0.000000 6.507414 10.278833 4.435962 4.101197 2.194766 2.265280 0.000000 3.192485 6.087904 1.410824 1.427187 2.478388 3.335205 4.317201 0.000000 4.439704 7.800266 1.441028 2.312864 3.209421 3.478234 4.042091 2.321549 0.000000 5.133934 7.423454 2.292244 1.434428 3.579012 4.315995 4.356530 2.313990 1.523923 0.000000 4.968601 8.310918 2.411935 3.676736 4.608675 4.596900 5.245722 3.602709 1.518111 2.586010 0.000000 3.439809 6.800019 2.453730 2.384099 1.449169 2.450443 3.603679 1.546757 3.299766 3.469077 4.685120 0.000000 2.772313 4.557413 2.404509 2.441866 3.819767 4.651602 5.793360 1.531394 3.514611 3.318817 4.478591 2.530734 0.000000 4.751706 8.820577 2.919082 4.781964 4.989963 4.576657 5.661729 4.315704 2.556060 3.942296 1.537014 5.133510 5.132428 0.000000 1.758266 4.012879 2.988281 3.763093 4.568665 5.125006 6.669873 2.585323 4.329279 4.486900 5.034308 3.248350 1.402135 5.329414 0.000000 4.042561 4.013492 3.534330 2.738361 4.740888 5.767705 6.548934 2.524712 4.332988 3.648648 5.271493 3.494692 1.397554 6.170042 2.392813 0.000000 5.356396 9.929667 3.553378 5.290776 4.720861 3.965630 4.963090 4.842998 3.095300 4.571856 2.576977 5.249604 5.928141 1.532392 6.166523 7.060491 0.000000 2.684141 2.717551 4.309140 4.869392 5.892492 6.489035 8.010338 3.863848 5.584985 5.590371 6.159794 4.512489 2.438641 6.460174 1.393247 2.774244 7.417663 0.000000 4.541062 2.727050 4.709977 4.121576 6.028113 7.012681 7.907839 3.824811 5.588976 4.936806 6.358622 4.695289 2.440381 7.177963 2.784729 1.390600 8.184273 2.418964 0.000000 5.742643 9.087510 3.744239 3.022981 1.352815 2.214263 1.320380 3.279173 3.585506 3.620598 5.003013 2.526969 4.679308 5.608257 5.650838 5.335820 5.241144 6.937461 6.679847 0.000000 3.987586 1.755128 5.005598 4.997238 6.502522 7.306257 8.541558 4.332824 6.104481 5.761937 6.731195 5.096616 2.802315 7.288377 2.399543 2.391917 8.324576 1.389366 1.389386 7.366938 0.000000 5.825620 10.173455 4.096907 4.468979 2.091967 1.322201 1.363894 4.266745 3.923568 4.673007 4.966175 3.484382 5.707445 5.017052 6.332162 6.702670 4.138493 7.707362 8.016971 2.096478 8.442358 0.000000 4.913238 8.658999 2.074025 2.730026 2.703696 2.764878 3.092172 2.789011 1.095120 2.157211 2.162553 3.272041 4.204860 2.842516 5.013933 5.082025 2.796787 6.346752 6.401629 2.905965 6.928625 2.948428 0.000000 5.321032 6.961046 2.755002 2.085989 4.562701 5.290958 5.453188 2.830603 2.178518 1.096716 2.713500 4.220023 3.370060 4.156730 4.473560 3.451270 5.083906 5.384668 4.563554 4.687517 5.407740 5.729377 3.060302 0.000000 6.145540 8.354350 3.239934 2.051571 3.880806 4.625666 4.110872 3.196075 2.203909 1.089869 3.140746 4.076723 4.290974 4.530258 5.519867 4.483625 4.945059 6.620037 5.775390 3.528970 6.713377 4.684957 2.419009 1.792697 0.000000 4.936023 7.657837 2.688824 3.822834 5.264208 5.410382 6.129374 3.751335 2.136565 2.746058 1.095436 5.066227 4.275131 2.164522 4.771008 4.905816 3.508453 5.719991 5.836298 5.716554 6.181484 5.909043 3.053782 2.430382 3.446292 0.000000 6.045989 9.224615 3.346530 4.171832 5.130588 5.107871 5.337601 4.397160 2.127349 2.876490 1.097335 5.414654 5.375344 2.171318 6.055927 6.036847 2.844508 7.174510 7.159339 5.263685 7.652434 5.208576 2.458760 3.015561 3.059178 1.766449 0.000000 4.117527 6.639427 3.368136 2.604285 2.080817 3.273324 3.990223 2.156325 4.122534 3.933636 5.562996 1.091224 2.759633 6.151325 3.592011 3.345618 6.300399 4.657585 4.468538 2.758048 5.009881 4.143961 4.120571 4.626166 4.428690 5.861818 6.236059 0.000000 2.740874 6.670082 2.756944 3.335682 2.060046 2.544137 4.227365 2.177094 3.869641 4.310840 5.078351 1.086909 2.762294 5.233533 2.981568 3.919330 5.312151 4.216805 4.932364 3.339931 5.038243 3.787316 3.859097 4.977067 5.018076 5.442225 5.921152 1.779371 0.000000 3.791359 8.055117 2.601103 4.753416 4.882927 4.483860 5.938197 3.991446 2.813156 4.179358 2.150277 4.782985 4.585761 1.093796 4.537283 5.728548 2.159358 5.620445 6.631132 5.730675 6.567785 5.187708 3.234978 4.346473 4.957746 2.464720 3.061117 5.814491 4.696626 0.000000 5.515371 9.329993 3.898760 5.690224 6.080528 5.648728 6.660114 5.286210 3.476231 4.719692 2.145763 6.195665 5.968134 1.095212 6.086557 6.928142 2.162631 7.096587 7.839368 6.655528 7.898756 6.027120 3.823401 4.752708 5.258401 2.450096 2.481270 7.199593 6.278701 1.756601 0.000000 4.902959 4.870282 3.773806 2.305483 4.670545 5.823580 6.219611 2.678387 4.247699 3.231764 5.284860 3.628451 2.133024 6.381752 3.369814 1.081818 7.204388 3.856045 2.143565 4.991623 3.374617 6.585090 4.928462 3.063582 3.869781 4.980553 5.888620 3.352871 4.306483 6.114655 7.152518 0.000000 4.894763 9.644659 3.123144 4.779237 3.753737 2.893474 4.060808 4.253994 2.849485 4.315454 2.901153 4.397026 5.453464 2.183069 5.735113 6.640213 1.092520 7.059638 7.820749 4.339337 7.986083 3.124586 2.314297 5.006440 4.692828 3.880050 3.298644 5.445432 4.437441 2.486675 3.076918 6.776871 0.000000 6.342515 10.716489 4.203495 5.596662 5.121952 4.419523 4.920959 5.409947 3.392086 4.710430 2.811123 5.828915 6.605270 2.183840 7.007848 7.630913 1.095539 8.275368 8.815107 5.373073 9.085731 4.276221 2.941516 5.248967 4.851736 3.811221 2.639656 6.821988 6.043914 3.078121 2.562144 7.635108 1.772033 0.000000 5.658731 10.463128 4.369951 6.270483 5.480703 4.552878 5.745185 5.677794 4.117864 5.618392 3.515465 5.984301 6.660041 2.174005 6.705895 7.865261 1.093210 7.903318 8.918914 6.098531 8.919235 4.756450 3.840683 6.088258 6.032631 4.322485 3.807446 7.062119 5.879133 2.529218 2.462606 8.104746 1.761648 1.766884 0.000000 2.790532 2.859851 5.007432 5.846010 6.604474 7.047539 8.750372 4.733678 6.337524 6.510506 6.784657 5.260765 3.414646 6.876357 2.150164 3.855309 7.819611 1.081072 3.399562 7.740311 2.152205 8.315786 7.073791 6.308984 7.563707 6.342717 7.839559 5.470627 4.781181 5.936133 7.443393 4.937101 7.495808 8.751105 8.173098 0.000000 5.622741 2.871013 5.615204 4.720600 6.822177 7.891506 8.587739 4.680787 6.347838 5.497631 7.106475 5.540921 3.419627 8.044400 3.866684 2.156093 9.079672 3.398463 1.081957 7.331432 2.149951 8.824173 7.165276 5.034570 6.219746 6.531416 7.818877 5.186616 5.874778 7.566940 8.668826 2.481923 8.738040 9.645180 9.858424 4.292589 0.000000 6.215645 8.913408 4.165595 2.806351 2.136565 3.239121 2.149285 3.427945 3.956870 3.553218 5.419715 2.851941 4.684717 6.249507 5.820815 5.060636 6.056629 7.008247 6.383204 1.078122 7.235218 3.154531 3.468147 4.545828 3.322894 6.003895 5.626294 2.724815 3.822165 6.385839 7.266388 4.535078 5.234234 6.138278 6.980775 7.899775 6.900136 0.000000 6.448209 11.069388 4.839690 5.454160 3.132401 2.100445 2.154682 5.205123 4.590942 5.502604 5.396348 4.471258 6.629716 5.211058 7.149927 7.687480 4.063877 8.530018 8.989238 3.137617 9.347122 1.079211 3.568376 6.532253 5.479093 6.412668 5.552366 5.178279 4.637178 5.453839 6.133297 7.605042 3.115683 4.105896 4.499545 9.065503 9.825642 4.167294 0.000000 C15H17Cl2N3O2 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 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4282016 0.1417874 0.1333120 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= 602 RedAO= T EigKep= 2.42D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.44D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24517919868 -1817.24517919876 -0.000000000079 -1817.24517919878 -0.000000000017 -1817.24517920 3 1.811393957034e+03 -8.622601810744e+03 2.820718908740e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. PT2619.700S Fri Sep 3 03:26:37 2021 GINC-COPERNICIO PAULAPLA 03-Sep-2021 0 Wavefunction propiconazole_RR CONF166 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2451792 RMSD=3.086e-10 Dipole=-0.1511796,-0.3880123,-1.0388023 Quadrupole=6.7969412,-11.792255,4.9953137,-2.9587295,-0.0567796,-2.194893 PG=C01[X(C15H17Cl2N3O2)] 0 -0.150335112 -1.478106679 2.1026545856 0 1.5959770928 -5.4218910507 -1.1186412635 0 -0.992376392 0.6482281928 0.1263677621 0 0.3646210352 1.1448769766 -1.63624487 0 1.0765712293 2.579565656 0.7092859354 0 0.378694509 3.0223533499 1.7889609494 0 0.7579502311 4.7188487731 0.3365283432 0 0.3168989393 0.4831894339 -0.3726166873 0 -1.6716060883 1.6461548597 -0.6606216151 0 -0.9786793556 1.4837304057 -2.0081418 0 -3.1646381085 1.3729613034 -0.6309123847 0 1.371306574 1.1727409825 0.5247123182 0 0.6258286665 -1.0097310553 -0.5172526791 0 -3.7530986261 1.3274558998 0.7882619059 0 0.4472352085 -1.9413852862 0.5152721601 0 1.1265635953 -1.4835666006 -1.7329421031 0 -3.561383025 2.6197118678 1.5892260598 0 0.7407309693 -3.2914705292 0.3356436085 0 1.4288932022 -2.8256147396 -1.9360954606 0 1.2849303349 3.6079162164 -0.1446407508 0 1.2279487878 -3.720727714 -0.8926460317 0 0.2170862515 4.306520812 1.5187540427 0 -1.4517734556 2.6359946146 -0.2468842998 0 -1.427244719 0.6723383921 -2.5939895382 0 -0.942818756 2.3983344039 -2.599773563 0 -3.3553695222 0.4198833592 -1.1361285071 0 -3.6604333601 2.157965264 -1.2158058959 0 2.3482980334 1.0705200838 0.0495188855 0 1.3936260469 0.7066089144 1.5063410324 0 -3.29470251 0.4930198922 1.3267592415 0 -4.8213034597 1.1004170256 0.7053059934 0 1.2730160764 -0.7736070636 -2.5359614105 0 -2.506331894 2.8021105979 1.8064745493 0 -3.9531305079 3.4867719428 1.0461371401 0 -4.0871880614 2.5624256514 2.5459677514 0 0.5891808776 -3.9925033249 1.14453364 0 1.8118596541 -3.1707130832 -2.8873441639 0 1.8045059217 3.4890012519 -1.0817890899 0 -0.3005328207 4.9676658771 2.1967319495 Gaussian 16 3-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF166/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 propiconazole_RR CONF166 gas 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 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 2 2 2 0 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 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 624 A 602 A 602 962 624 89 89 2173.2928010309 39 39 39 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 -0.0490352599 0.000000 5.383288 0.000000 3.022589 6.715353 0.000000 4.596150 6.701238 2.279233 0.000000 4.462228 8.224014 2.889706 2.840197 0.000000 4.542292 9.013390 3.206325 3.906040 1.359703 0.000000 6.507414 10.278833 4.435962 4.101197 2.194766 2.265280 0.000000 3.192485 6.087904 1.410824 1.427187 2.478388 3.335205 4.317201 0.000000 4.439704 7.800266 1.441028 2.312864 3.209421 3.478234 4.042091 2.321549 0.000000 5.133934 7.423454 2.292244 1.434428 3.579012 4.315995 4.356530 2.313990 1.523923 0.000000 4.968601 8.310918 2.411935 3.676736 4.608675 4.596900 5.245722 3.602709 1.518111 2.586010 0.000000 3.439809 6.800019 2.453730 2.384099 1.449169 2.450443 3.603679 1.546757 3.299766 3.469077 4.685120 0.000000 2.772313 4.557413 2.404509 2.441866 3.819767 4.651602 5.793360 1.531394 3.514611 3.318817 4.478591 2.530734 0.000000 4.751706 8.820577 2.919082 4.781964 4.989963 4.576657 5.661729 4.315704 2.556060 3.942296 1.537014 5.133510 5.132428 0.000000 1.758266 4.012879 2.988281 3.763093 4.568665 5.125006 6.669873 2.585323 4.329279 4.486900 5.034308 3.248350 1.402135 5.329414 0.000000 4.042561 4.013492 3.534330 2.738361 4.740888 5.767705 6.548934 2.524712 4.332988 3.648648 5.271493 3.494692 1.397554 6.170042 2.392813 0.000000 5.356396 9.929667 3.553378 5.290776 4.720861 3.965630 4.963090 4.842998 3.095300 4.571856 2.576977 5.249604 5.928141 1.532392 6.166523 7.060491 0.000000 2.684141 2.717551 4.309140 4.869392 5.892492 6.489035 8.010338 3.863848 5.584985 5.590371 6.159794 4.512489 2.438641 6.460174 1.393247 2.774244 7.417663 0.000000 4.541062 2.727050 4.709977 4.121576 6.028113 7.012681 7.907839 3.824811 5.588976 4.936806 6.358622 4.695289 2.440381 7.177963 2.784729 1.390600 8.184273 2.418964 0.000000 5.742643 9.087510 3.744239 3.022981 1.352815 2.214263 1.320380 3.279173 3.585506 3.620598 5.003013 2.526969 4.679308 5.608257 5.650838 5.335820 5.241144 6.937461 6.679847 0.000000 3.987586 1.755128 5.005598 4.997238 6.502522 7.306257 8.541558 4.332824 6.104481 5.761937 6.731195 5.096616 2.802315 7.288377 2.399543 2.391917 8.324576 1.389366 1.389386 7.366938 0.000000 5.825620 10.173455 4.096907 4.468979 2.091967 1.322201 1.363894 4.266745 3.923568 4.673007 4.966175 3.484382 5.707445 5.017052 6.332162 6.702670 4.138493 7.707362 8.016971 2.096478 8.442358 0.000000 4.913238 8.658999 2.074025 2.730026 2.703696 2.764878 3.092172 2.789011 1.095120 2.157211 2.162553 3.272041 4.204860 2.842516 5.013933 5.082025 2.796787 6.346752 6.401629 2.905965 6.928625 2.948428 0.000000 5.321032 6.961046 2.755002 2.085989 4.562701 5.290958 5.453188 2.830603 2.178518 1.096716 2.713500 4.220023 3.370060 4.156730 4.473560 3.451270 5.083906 5.384668 4.563554 4.687517 5.407740 5.729377 3.060302 0.000000 6.145540 8.354350 3.239934 2.051571 3.880806 4.625666 4.110872 3.196075 2.203909 1.089869 3.140746 4.076723 4.290974 4.530258 5.519867 4.483625 4.945059 6.620037 5.775390 3.528970 6.713377 4.684957 2.419009 1.792697 0.000000 4.936023 7.657837 2.688824 3.822834 5.264208 5.410382 6.129374 3.751335 2.136565 2.746058 1.095436 5.066227 4.275131 2.164522 4.771008 4.905816 3.508453 5.719991 5.836298 5.716554 6.181484 5.909043 3.053782 2.430382 3.446292 0.000000 6.045989 9.224615 3.346530 4.171832 5.130588 5.107871 5.337601 4.397160 2.127349 2.876490 1.097335 5.414654 5.375344 2.171318 6.055927 6.036847 2.844508 7.174510 7.159339 5.263685 7.652434 5.208576 2.458760 3.015561 3.059178 1.766449 0.000000 4.117527 6.639427 3.368136 2.604285 2.080817 3.273324 3.990223 2.156325 4.122534 3.933636 5.562996 1.091224 2.759633 6.151325 3.592011 3.345618 6.300399 4.657585 4.468538 2.758048 5.009881 4.143961 4.120571 4.626166 4.428690 5.861818 6.236059 0.000000 2.740874 6.670082 2.756944 3.335682 2.060046 2.544137 4.227365 2.177094 3.869641 4.310840 5.078351 1.086909 2.762294 5.233533 2.981568 3.919330 5.312151 4.216805 4.932364 3.339931 5.038243 3.787316 3.859097 4.977067 5.018076 5.442225 5.921152 1.779371 0.000000 3.791359 8.055117 2.601103 4.753416 4.882927 4.483860 5.938197 3.991446 2.813156 4.179358 2.150277 4.782985 4.585761 1.093796 4.537283 5.728548 2.159358 5.620445 6.631132 5.730675 6.567785 5.187708 3.234978 4.346473 4.957746 2.464720 3.061117 5.814491 4.696626 0.000000 5.515371 9.329993 3.898760 5.690224 6.080528 5.648728 6.660114 5.286210 3.476231 4.719692 2.145763 6.195665 5.968134 1.095212 6.086557 6.928142 2.162631 7.096587 7.839368 6.655528 7.898756 6.027120 3.823401 4.752708 5.258401 2.450096 2.481270 7.199593 6.278701 1.756601 0.000000 4.902959 4.870282 3.773806 2.305483 4.670545 5.823580 6.219611 2.678387 4.247699 3.231764 5.284860 3.628451 2.133024 6.381752 3.369814 1.081818 7.204388 3.856045 2.143565 4.991623 3.374617 6.585090 4.928462 3.063582 3.869781 4.980553 5.888620 3.352871 4.306483 6.114655 7.152518 0.000000 4.894763 9.644659 3.123144 4.779237 3.753737 2.893474 4.060808 4.253994 2.849485 4.315454 2.901153 4.397026 5.453464 2.183069 5.735113 6.640213 1.092520 7.059638 7.820749 4.339337 7.986083 3.124586 2.314297 5.006440 4.692828 3.880050 3.298644 5.445432 4.437441 2.486675 3.076918 6.776871 0.000000 6.342515 10.716489 4.203495 5.596662 5.121952 4.419523 4.920959 5.409947 3.392086 4.710430 2.811123 5.828915 6.605270 2.183840 7.007848 7.630913 1.095539 8.275368 8.815107 5.373073 9.085731 4.276221 2.941516 5.248967 4.851736 3.811221 2.639656 6.821988 6.043914 3.078121 2.562144 7.635108 1.772033 0.000000 5.658731 10.463128 4.369951 6.270483 5.480703 4.552878 5.745185 5.677794 4.117864 5.618392 3.515465 5.984301 6.660041 2.174005 6.705895 7.865261 1.093210 7.903318 8.918914 6.098531 8.919235 4.756450 3.840683 6.088258 6.032631 4.322485 3.807446 7.062119 5.879133 2.529218 2.462606 8.104746 1.761648 1.766884 0.000000 2.790532 2.859851 5.007432 5.846010 6.604474 7.047539 8.750372 4.733678 6.337524 6.510506 6.784657 5.260765 3.414646 6.876357 2.150164 3.855309 7.819611 1.081072 3.399562 7.740311 2.152205 8.315786 7.073791 6.308984 7.563707 6.342717 7.839559 5.470627 4.781181 5.936133 7.443393 4.937101 7.495808 8.751105 8.173098 0.000000 5.622741 2.871013 5.615204 4.720600 6.822177 7.891506 8.587739 4.680787 6.347838 5.497631 7.106475 5.540921 3.419627 8.044400 3.866684 2.156093 9.079672 3.398463 1.081957 7.331432 2.149951 8.824173 7.165276 5.034570 6.219746 6.531416 7.818877 5.186616 5.874778 7.566940 8.668826 2.481923 8.738040 9.645180 9.858424 4.292589 0.000000 6.215645 8.913408 4.165595 2.806351 2.136565 3.239121 2.149285 3.427945 3.956870 3.553218 5.419715 2.851941 4.684717 6.249507 5.820815 5.060636 6.056629 7.008247 6.383204 1.078122 7.235218 3.154531 3.468147 4.545828 3.322894 6.003895 5.626294 2.724815 3.822165 6.385839 7.266388 4.535078 5.234234 6.138278 6.980775 7.899775 6.900136 0.000000 6.448209 11.069388 4.839690 5.454160 3.132401 2.100445 2.154682 5.205123 4.590942 5.502604 5.396348 4.471258 6.629716 5.211058 7.149927 7.687480 4.063877 8.530018 8.989238 3.137617 9.347122 1.079211 3.568376 6.532253 5.479093 6.412668 5.552366 5.178279 4.637178 5.453839 6.133297 7.605042 3.115683 4.105896 4.499545 9.065503 9.825642 4.167294 0.000000 C15H17Cl2N3O2 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 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4282016 0.1417874 0.1333120 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= 602 RedAO= T EigKep= 2.42D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.44D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24517919868 -1817.24517919889 -0.000000000208 -1817.24517919871 0.000000000186 -1817.24517920 3 1.811393957034e+03 -8.622601810744e+03 2.820718908740e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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 4.9690 249.52 0.0052 0.000 87 90 0.39189 87 91 -0.13771 89 90 0.19367 89 91 0.52406 -1817.06257333 2 Singlet-A 5.4018 229.52 0.0386 0.000 85 90 -0.15351 86 90 -0.14854 88 90 0.58905 89 90 -0.30086 3 Singlet-A 5.4899 225.84 0.0282 0.000 85 91 -0.11537 87 91 -0.24278 88 90 0.18811 88 91 0.47844 89 90 0.31581 89 91 -0.20319 4 Singlet-A 5.4970 225.55 0.0604 0.000 85 91 -0.10659 86 91 -0.10523 87 90 0.12546 87 91 0.17241 88 90 -0.21937 88 91 0.45338 89 90 -0.40513 5 Singlet-A 5.8340 212.52 0.0020 0.000 83 90 0.12022 85 90 0.31396 86 90 0.54037 87 90 0.11434 88 90 0.22027 6 Singlet-A 5.8424 212.21 0.0013 0.000 89 92 -0.46020 89 93 0.48671 89 94 -0.10274 7 Singlet-A 5.8984 210.20 0.0090 0.000 83 91 0.11355 85 90 -0.11468 85 91 0.33554 86 91 0.51342 87 91 0.17043 88 91 0.20738 8 Singlet-A 5.9231 209.32 0.0023 0.000 85 90 0.44857 85 91 0.15565 85 92 -0.22627 85 93 -0.13811 86 90 -0.23860 86 92 0.28044 86 93 0.16470 9 Singlet-A 6.0667 204.37 0.3846 0.000 84 90 -0.31528 86 91 -0.14598 87 90 -0.11998 87 91 0.46898 89 90 0.22758 89 91 0.13349 89 92 -0.10907 89 93 -0.14070 10 Singlet-A 6.0981 203.31 0.2970 0.000 84 91 0.24684 87 90 0.46836 87 91 0.19378 89 91 -0.33293 PT69519.100S Fri Sep 3 04:41:20 2021 GINC-COPERNICIO PAULAPLA 03-Sep-2021 0 Electronic spectrum propiconazole_RR CONF166 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2451792 RMSD=3.158e-10 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.150335112 -1.478106679 2.1026545856 0 1.5959770928 -5.4218910507 -1.1186412635 0 -0.992376392 0.6482281928 0.1263677621 0 0.3646210352 1.1448769766 -1.63624487 0 1.0765712293 2.579565656 0.7092859354 0 0.378694509 3.0223533499 1.7889609494 0 0.7579502311 4.7188487731 0.3365283432 0 0.3168989393 0.4831894339 -0.3726166873 0 -1.6716060883 1.6461548597 -0.6606216151 0 -0.9786793556 1.4837304057 -2.0081418 0 -3.1646381085 1.3729613034 -0.6309123847 0 1.371306574 1.1727409825 0.5247123182 0 0.6258286665 -1.0097310553 -0.5172526791 0 -3.7530986261 1.3274558998 0.7882619059 0 0.4472352085 -1.9413852862 0.5152721601 0 1.1265635953 -1.4835666006 -1.7329421031 0 -3.561383025 2.6197118678 1.5892260598 0 0.7407309693 -3.2914705292 0.3356436085 0 1.4288932022 -2.8256147396 -1.9360954606 0 1.2849303349 3.6079162164 -0.1446407508 0 1.2279487878 -3.720727714 -0.8926460317 0 0.2170862515 4.306520812 1.5187540427 0 -1.4517734556 2.6359946146 -0.2468842998 0 -1.427244719 0.6723383921 -2.5939895382 0 -0.942818756 2.3983344039 -2.599773563 0 -3.3553695222 0.4198833592 -1.1361285071 0 -3.6604333601 2.157965264 -1.2158058959 0 2.3482980334 1.0705200838 0.0495188855 0 1.3936260469 0.7066089144 1.5063410324 0 -3.29470251 0.4930198922 1.3267592415 0 -4.8213034597 1.1004170256 0.7053059934 0 1.2730160764 -0.7736070636 -2.5359614105 0 -2.506331894 2.8021105979 1.8064745493 0 -3.9531305079 3.4867719428 1.0461371401 0 -4.0871880614 2.5624256514 2.5459677514 0 0.5891808776 -3.9925033249 1.14453364 0 1.8118596541 -3.1707130832 -2.8873441639 0 1.8045059217 3.4890012519 -1.0817890899 0 -0.3005328207 4.9676658771 2.1967319495 Gaussian 16 3-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF166/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RR CONF166 gas 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 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 2 2 2 0 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 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1159 A 1027 A 1027 1497 1159 89 89 2173.2928010309 39 39 39 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 -0.0490352599 0.000000 5.383288 0.000000 3.022589 6.715353 0.000000 4.596150 6.701238 2.279233 0.000000 4.462228 8.224014 2.889706 2.840197 0.000000 4.542292 9.013390 3.206325 3.906040 1.359703 0.000000 6.507414 10.278833 4.435962 4.101197 2.194766 2.265280 0.000000 3.192485 6.087904 1.410824 1.427187 2.478388 3.335205 4.317201 0.000000 4.439704 7.800266 1.441028 2.312864 3.209421 3.478234 4.042091 2.321549 0.000000 5.133934 7.423454 2.292244 1.434428 3.579012 4.315995 4.356530 2.313990 1.523923 0.000000 4.968601 8.310918 2.411935 3.676736 4.608675 4.596900 5.245722 3.602709 1.518111 2.586010 0.000000 3.439809 6.800019 2.453730 2.384099 1.449169 2.450443 3.603679 1.546757 3.299766 3.469077 4.685120 0.000000 2.772313 4.557413 2.404509 2.441866 3.819767 4.651602 5.793360 1.531394 3.514611 3.318817 4.478591 2.530734 0.000000 4.751706 8.820577 2.919082 4.781964 4.989963 4.576657 5.661729 4.315704 2.556060 3.942296 1.537014 5.133510 5.132428 0.000000 1.758266 4.012879 2.988281 3.763093 4.568665 5.125006 6.669873 2.585323 4.329279 4.486900 5.034308 3.248350 1.402135 5.329414 0.000000 4.042561 4.013492 3.534330 2.738361 4.740888 5.767705 6.548934 2.524712 4.332988 3.648648 5.271493 3.494692 1.397554 6.170042 2.392813 0.000000 5.356396 9.929667 3.553378 5.290776 4.720861 3.965630 4.963090 4.842998 3.095300 4.571856 2.576977 5.249604 5.928141 1.532392 6.166523 7.060491 0.000000 2.684141 2.717551 4.309140 4.869392 5.892492 6.489035 8.010338 3.863848 5.584985 5.590371 6.159794 4.512489 2.438641 6.460174 1.393247 2.774244 7.417663 0.000000 4.541062 2.727050 4.709977 4.121576 6.028113 7.012681 7.907839 3.824811 5.588976 4.936806 6.358622 4.695289 2.440381 7.177963 2.784729 1.390600 8.184273 2.418964 0.000000 5.742643 9.087510 3.744239 3.022981 1.352815 2.214263 1.320380 3.279173 3.585506 3.620598 5.003013 2.526969 4.679308 5.608257 5.650838 5.335820 5.241144 6.937461 6.679847 0.000000 3.987586 1.755128 5.005598 4.997238 6.502522 7.306257 8.541558 4.332824 6.104481 5.761937 6.731195 5.096616 2.802315 7.288377 2.399543 2.391917 8.324576 1.389366 1.389386 7.366938 0.000000 5.825620 10.173455 4.096907 4.468979 2.091967 1.322201 1.363894 4.266745 3.923568 4.673007 4.966175 3.484382 5.707445 5.017052 6.332162 6.702670 4.138493 7.707362 8.016971 2.096478 8.442358 0.000000 4.913238 8.658999 2.074025 2.730026 2.703696 2.764878 3.092172 2.789011 1.095120 2.157211 2.162553 3.272041 4.204860 2.842516 5.013933 5.082025 2.796787 6.346752 6.401629 2.905965 6.928625 2.948428 0.000000 5.321032 6.961046 2.755002 2.085989 4.562701 5.290958 5.453188 2.830603 2.178518 1.096716 2.713500 4.220023 3.370060 4.156730 4.473560 3.451270 5.083906 5.384668 4.563554 4.687517 5.407740 5.729377 3.060302 0.000000 6.145540 8.354350 3.239934 2.051571 3.880806 4.625666 4.110872 3.196075 2.203909 1.089869 3.140746 4.076723 4.290974 4.530258 5.519867 4.483625 4.945059 6.620037 5.775390 3.528970 6.713377 4.684957 2.419009 1.792697 0.000000 4.936023 7.657837 2.688824 3.822834 5.264208 5.410382 6.129374 3.751335 2.136565 2.746058 1.095436 5.066227 4.275131 2.164522 4.771008 4.905816 3.508453 5.719991 5.836298 5.716554 6.181484 5.909043 3.053782 2.430382 3.446292 0.000000 6.045989 9.224615 3.346530 4.171832 5.130588 5.107871 5.337601 4.397160 2.127349 2.876490 1.097335 5.414654 5.375344 2.171318 6.055927 6.036847 2.844508 7.174510 7.159339 5.263685 7.652434 5.208576 2.458760 3.015561 3.059178 1.766449 0.000000 4.117527 6.639427 3.368136 2.604285 2.080817 3.273324 3.990223 2.156325 4.122534 3.933636 5.562996 1.091224 2.759633 6.151325 3.592011 3.345618 6.300399 4.657585 4.468538 2.758048 5.009881 4.143961 4.120571 4.626166 4.428690 5.861818 6.236059 0.000000 2.740874 6.670082 2.756944 3.335682 2.060046 2.544137 4.227365 2.177094 3.869641 4.310840 5.078351 1.086909 2.762294 5.233533 2.981568 3.919330 5.312151 4.216805 4.932364 3.339931 5.038243 3.787316 3.859097 4.977067 5.018076 5.442225 5.921152 1.779371 0.000000 3.791359 8.055117 2.601103 4.753416 4.882927 4.483860 5.938197 3.991446 2.813156 4.179358 2.150277 4.782985 4.585761 1.093796 4.537283 5.728548 2.159358 5.620445 6.631132 5.730675 6.567785 5.187708 3.234978 4.346473 4.957746 2.464720 3.061117 5.814491 4.696626 0.000000 5.515371 9.329993 3.898760 5.690224 6.080528 5.648728 6.660114 5.286210 3.476231 4.719692 2.145763 6.195665 5.968134 1.095212 6.086557 6.928142 2.162631 7.096587 7.839368 6.655528 7.898756 6.027120 3.823401 4.752708 5.258401 2.450096 2.481270 7.199593 6.278701 1.756601 0.000000 4.902959 4.870282 3.773806 2.305483 4.670545 5.823580 6.219611 2.678387 4.247699 3.231764 5.284860 3.628451 2.133024 6.381752 3.369814 1.081818 7.204388 3.856045 2.143565 4.991623 3.374617 6.585090 4.928462 3.063582 3.869781 4.980553 5.888620 3.352871 4.306483 6.114655 7.152518 0.000000 4.894763 9.644659 3.123144 4.779237 3.753737 2.893474 4.060808 4.253994 2.849485 4.315454 2.901153 4.397026 5.453464 2.183069 5.735113 6.640213 1.092520 7.059638 7.820749 4.339337 7.986083 3.124586 2.314297 5.006440 4.692828 3.880050 3.298644 5.445432 4.437441 2.486675 3.076918 6.776871 0.000000 6.342515 10.716489 4.203495 5.596662 5.121952 4.419523 4.920959 5.409947 3.392086 4.710430 2.811123 5.828915 6.605270 2.183840 7.007848 7.630913 1.095539 8.275368 8.815107 5.373073 9.085731 4.276221 2.941516 5.248967 4.851736 3.811221 2.639656 6.821988 6.043914 3.078121 2.562144 7.635108 1.772033 0.000000 5.658731 10.463128 4.369951 6.270483 5.480703 4.552878 5.745185 5.677794 4.117864 5.618392 3.515465 5.984301 6.660041 2.174005 6.705895 7.865261 1.093210 7.903318 8.918914 6.098531 8.919235 4.756450 3.840683 6.088258 6.032631 4.322485 3.807446 7.062119 5.879133 2.529218 2.462606 8.104746 1.761648 1.766884 0.000000 2.790532 2.859851 5.007432 5.846010 6.604474 7.047539 8.750372 4.733678 6.337524 6.510506 6.784657 5.260765 3.414646 6.876357 2.150164 3.855309 7.819611 1.081072 3.399562 7.740311 2.152205 8.315786 7.073791 6.308984 7.563707 6.342717 7.839559 5.470627 4.781181 5.936133 7.443393 4.937101 7.495808 8.751105 8.173098 0.000000 5.622741 2.871013 5.615204 4.720600 6.822177 7.891506 8.587739 4.680787 6.347838 5.497631 7.106475 5.540921 3.419627 8.044400 3.866684 2.156093 9.079672 3.398463 1.081957 7.331432 2.149951 8.824173 7.165276 5.034570 6.219746 6.531416 7.818877 5.186616 5.874778 7.566940 8.668826 2.481923 8.738040 9.645180 9.858424 4.292589 0.000000 6.215645 8.913408 4.165595 2.806351 2.136565 3.239121 2.149285 3.427945 3.956870 3.553218 5.419715 2.851941 4.684717 6.249507 5.820815 5.060636 6.056629 7.008247 6.383204 1.078122 7.235218 3.154531 3.468147 4.545828 3.322894 6.003895 5.626294 2.724815 3.822165 6.385839 7.266388 4.535078 5.234234 6.138278 6.980775 7.899775 6.900136 0.000000 6.448209 11.069388 4.839690 5.454160 3.132401 2.100445 2.154682 5.205123 4.590942 5.502604 5.396348 4.471258 6.629716 5.211058 7.149927 7.687480 4.063877 8.530018 8.989238 3.137617 9.347122 1.079211 3.568376 6.532253 5.479093 6.412668 5.552366 5.178279 4.637178 5.453839 6.133297 7.605042 3.115683 4.105896 4.499545 9.065503 9.825642 4.167294 0.000000 C15H17Cl2N3O2 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 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4282016 0.1417874 0.1333120 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= 1027 RedAO= T EigKep= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.71D-07 NBFU= 1024 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= 1136 1133 1136 1136 1136 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24958787912 -1817.31688460810 -0.067296728977 -1817.31664272027 0.000241887833 -1817.31741486349 -0.000772143222 -1817.31744230205 -0.000027438566 -1817.31744954195 -0.000007239897 -1817.31745067913 -0.000001137182 -1817.31745075621 -0.000000077081 -1817.31745076783 -0.000000011616 -1817.31745076910 -0.000000001267 -1817.31745076899 0.000000000108 -1817.31745076915 -0.000000000160 -1817.31745077 12 1.811072361044e+03 -8.622743012881e+03 2.821109435296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 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. PT52581.600S Fri Sep 3 05:36:12 2021 GINC-COPERNICIO PAULAPLA 03-Sep-2021 0 Single Point propiconazole_RR CONF166 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3174508 RMSD=7.774e-09 Dipole=-0.1428091,-0.3820103,-1.0112727 Quadrupole=6.7962462,-11.6629117,4.8666655,-2.7787112,-0.126309,-2.1655687 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.150335112 -1.478106679 2.1026545856 0 1.5959770928 -5.4218910507 -1.1186412635 0 -0.992376392 0.6482281928 0.1263677621 0 0.3646210352 1.1448769766 -1.63624487 0 1.0765712293 2.579565656 0.7092859354 0 0.378694509 3.0223533499 1.7889609494 0 0.7579502311 4.7188487731 0.3365283432 0 0.3168989393 0.4831894339 -0.3726166873 0 -1.6716060883 1.6461548597 -0.6606216151 0 -0.9786793556 1.4837304057 -2.0081418 0 -3.1646381085 1.3729613034 -0.6309123847 0 1.371306574 1.1727409825 0.5247123182 0 0.6258286665 -1.0097310553 -0.5172526791 0 -3.7530986261 1.3274558998 0.7882619059 0 0.4472352085 -1.9413852862 0.5152721601 0 1.1265635953 -1.4835666006 -1.7329421031 0 -3.561383025 2.6197118678 1.5892260598 0 0.7407309693 -3.2914705292 0.3356436085 0 1.4288932022 -2.8256147396 -1.9360954606 0 1.2849303349 3.6079162164 -0.1446407508 0 1.2279487878 -3.720727714 -0.8926460317 0 0.2170862515 4.306520812 1.5187540427 0 -1.4517734556 2.6359946146 -0.2468842998 0 -1.427244719 0.6723383921 -2.5939895382 0 -0.942818756 2.3983344039 -2.599773563 0 -3.3553695222 0.4198833592 -1.1361285071 0 -3.6604333601 2.157965264 -1.2158058959 0 2.3482980334 1.0705200838 0.0495188855 0 1.3936260469 0.7066089144 1.5063410324 0 -3.29470251 0.4930198922 1.3267592415 0 -4.8213034597 1.1004170256 0.7053059934 0 1.2730160764 -0.7736070636 -2.5359614105 0 -2.506331894 2.8021105979 1.8064745493 0 -3.9531305079 3.4867719428 1.0461371401 0 -4.0871880614 2.5624256514 2.5459677514 0 0.5891808776 -3.9925033249 1.14453364 0 1.8118596541 -3.1707130832 -2.8873441639 0 1.8045059217 3.4890012519 -1.0817890899 0 -0.3005328207 4.9676658771 2.1967319495