Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization triadimenol_RS CONF26 water EM64L-G16RevC.01 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 78 78 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C14H18ClN3O2)] C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 277.6216999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4235,-.5334,.2954;2.9397,-.2259,-1.4587;.3723,-.441,-.553;1.2126,1.6363,.0941;1.4995,2.208,-1.0826;.9873,3.7685,.4413;3.0336,-1.7328,.4128;2.7046,-.3056,-.0756;1.2948,.1969,.2764;2.7777,-1.8319,1.9179;2.2442,-2.8267,-.3079;4.5296,-1.9626,.167;.9131,2.5807,.9882;-.9577,-.4099,-.2792;1.349,3.4803,-.823;-1.5264,.1341,.8655;-1.7746,-.9967,-1.2429;-2.9043,.0941,1.0388;-3.1446,-1.04,-1.0682;-3.7054,-.4888,.0753;3.3815,.3634,.4784;1.0991,.025,1.3376;3.2648,-1.0245,2.4698;1.7152,-1.8164,2.1687;3.1737,-2.773,2.3027;2.3523,-2.7681,-1.3909;1.1805,-2.803,-.0736;2.6176,-3.8051,.0014;4.7812,-1.957,-.8935;4.831,-2.9319,.5682;5.1382,-1.2011,.6603;2.7569,.6793,-1.7482;.6653,2.3637,2.0154;1.5085,4.2328,-1.5787;-.9381,.584,1.6518;-1.3324,-1.4239,-2.1335;-3.3362,.5225,1.9325;-3.7667,-1.4992,-1.824; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2634376/Gau-61459.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2634376/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RS/water/CONF26/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 triadimenol_RS CONF26 water 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7327 1.4052 0.9678 1.3949 1.3582 1.3393 1.4532 1.3345 1.3072 1.3097 1.3462 1.5439 1.5299 1.5295 1.5334 1.5376 1.1012 1.0927 1.0926 1.0918 1.0911 1.09 1.0894 1.092 1.0899 1.0915 1.0926 1.0788 1.3891 1.3929 1.0783 1.3894 1.0802 1.3819 1.0822 1.382 1.0811 1.3877 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.4149 121.1461 121.3912 109.5504 129.0191 102.4901 102.312 109.6015 113.7124 107.2034 109.3195 108.1316 108.7105 109.1553 111.11 110.9691 115.1579 105.7542 104.4714 109.9389 108.71 112.7713 110.2966 105.517 109.5787 111.9955 112.8231 110.0077 107.8942 107.297 106.5265 112.241 112.7706 109.3257 108.0215 107.1979 107.0052 112.3607 110.0983 111.5034 107.3635 107.8899 107.4082 110.446 123.173 126.373 125.1638 115.1588 119.6719 115.2011 121.5314 123.2675 119.837 122.6895 117.4673 120.4724 119.7383 119.7891 120.0049 119.2061 120.7891 119.5005 119.6911 120.8081 119.8078 119.68 120.5123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 -178.2507 53.6875 -62.0871 -73.4497 165.7235 43.9966 -5.6724 175.1861 -178.1096 -0.1951 -63.0949 56.772 175.0328 119.4348 -120.6982 -2.4375 0.2122 -178.8175 177.9207 -1.109 0.1225 -179.9539 -0.1262 178.8652 -0.0012 -179.9233 -179.857 -54.0984 60.6958 -57.1744 68.5842 -176.6215 63.0088 -171.2325 -56.4383 -50.6445 71.3286 -169.8763 -175.8985 -53.9254 64.8697 65.9054 -172.1215 -53.3263 54.2519 -68.034 173.0631 177.0894 54.8035 -64.0994 -65.0769 172.6372 53.7342 -64.821 175.5655 56.4499 177.0846 57.4711 -61.6445 58.5002 -61.1133 179.7711 50.3174 -70.2889 173.9717 -74.4273 164.9664 49.2271 170.0411 49.4347 -66.3046 -179.3552 -0.2814 -0.2495 178.8243 179.241 -0.6006 0.0487 -179.7928 0.1538 -179.8669 -178.9677 1.0116 0.2469 -179.9541 -179.9116 -0.1126 -179.8949 0.1448 0.1262 -179.8342 179.6951 -0.3445 -0.1016 179.8588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 556 A 881 576 1728.4732590943 38 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= 556 RedAO= T EigKep= 1.44D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 7.94D-07 NBFU= 554 Berny optimization. local minimum Step number 14 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00310 0.00379 0.00402 0.00472 0.00547 0.00899 0.01204 0.01625 0.02138 0.02220 0.02228 0.02259 0.02263 0.02274 0.02289 0.02293 0.02306 0.02558 0.02637 0.02779 0.03075 0.04130 0.04284 0.04832 0.05144 0.05348 0.05374 0.05438 0.05461 0.05634 0.05670 0.05702 0.05828 0.06319 0.06651 0.07729 0.09044 0.14858 0.15435 0.15851 0.15985 0.15991 0.16000 0.16000 0.16000 0.16000 0.16006 0.16010 0.16010 0.16028 0.16045 0.16153 0.16250 0.16363 0.17227 0.18634 0.19972 0.21114 0.22009 0.22497 0.23249 0.23631 0.24873 0.25011 0.25086 0.25976 0.27777 0.29148 0.29691 0.29939 0.30028 0.32453 0.33600 0.34036 0.34516 0.34532 0.34590 0.34631 0.34665 0.34740 0.34813 0.34937 0.35171 0.35607 0.35763 0.35829 0.35855 0.36166 0.36306 0.37387 0.38948 0.40363 0.43390 0.43518 0.44680 0.47244 0.47396 0.48253 0.48700 0.50042 0.52790 0.54059 0.54792 0.55940 0.58321 0.61168 0.67848 -3.20115016e-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 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 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 3.34208 2.70265 1.83583 2.66997 2.60550 2.57919 2.77093 2.54147 2.49476 2.50493 2.57505 2.93312 2.90956 2.90704 2.91387 2.91394 2.07467 2.05583 2.06863 2.06601 2.06607 2.06422 2.06204 2.06754 2.06324 2.06648 2.06877 2.03800 2.63543 2.64096 2.03849 2.63788 2.04112 2.62468 2.04681 2.62229 2.04559 2.63198 2.04561 1.87662 2.11221 2.12154 1.90978 2.25182 1.79251 1.79591 1.91290 1.96919 1.87108 1.91152 1.89311 1.90427 1.90813 1.93434 1.91286 2.01157 1.86218 1.83030 1.91379 1.90277 1.96230 1.93051 1.84513 1.90908 1.94430 1.95827 1.91127 1.89099 1.88343 1.87272 1.94414 1.95051 1.90746 1.88948 1.88475 1.88543 1.94712 1.91620 1.93833 1.88526 1.88944 1.88560 1.92493 2.14317 2.21508 2.18420 2.00060 2.09825 2.00165 2.12599 2.15554 2.08660 2.12989 2.06667 2.09953 2.07951 2.10414 2.08852 2.08940 2.10526 2.07808 2.09881 2.10629 2.08464 2.08316 2.11538 3.10713 0.87117 -1.14069 -1.38348 2.78385 0.66377 -0.11626 3.04311 -3.13174 0.00029 -1.15419 0.94485 3.00968 1.99901 -2.18512 -0.12030 0.00000 -3.13816 3.13110 -0.00706 -0.00049 3.14086 -0.00028 3.13770 0.00050 -3.14085 3.10662 -0.98445 1.03937 -1.04156 1.15056 -3.10881 1.05527 -3.03579 -1.01197 -0.89743 1.22615 -2.97952 -3.06646 -0.94287 1.13464 1.14008 -3.01952 -0.94201 0.95416 -1.16189 3.03532 3.08995 0.97390 -1.11208 -1.12350 3.04363 0.95766 -1.10840 3.08541 1.00120 3.11055 1.02118 -1.06303 1.02934 -1.06003 3.13894 0.88425 -1.22137 3.03639 -1.29429 2.88327 0.85785 2.94698 0.84136 -1.18406 -3.11953 0.01517 0.00335 3.13805 3.12078 -0.01704 -0.00398 3.14138 -0.00198 3.14077 -3.13693 0.00582 0.00318 -3.13945 3.14095 -0.00168 -3.13957 0.00124 0.00085 -3.14152 3.13898 -0.00183 -0.00157 3.14080 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00003 -0.00000 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00011 0.00000 -0.00011 -0.00014 -0.00025 -0.00021 0.00004 -0.00012 -0.00001 0.00021 -0.00004 -0.00012 -0.00011 -0.00011 -0.00012 -0.00011 -0.00011 -0.00010 -0.00009 -0.00009 -0.00009 -0.00012 -0.00010 -0.00011 -0.00014 -0.00012 -0.00011 -0.00013 -0.00012 -0.00007 -0.00008 -0.00008 -0.00009 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00005 -0.00004 -0.00005 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00003 0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00000 0.00003 0.00003 0.00006 -0.00000 -0.00001 -0.00003 -0.00003 -0.00000 0.00002 -0.00004 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00005 -0.00002 -0.00003 -0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00005 0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00002 -0.00003 0.00003 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00000 0.00002 -0.00004 0.00002 -0.00000 0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00004 0.00002 -0.00003 -0.00004 -0.00003 0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00003 -0.00004 0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00005 -0.00004 -0.00001 0.00002 -0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00003 0.00000 -0.00009 -0.00009 -0.00006 0.00021 0.00018 0.00055 0.00007 -0.00010 -0.00011 -0.00014 0.00048 0.00048 0.00044 0.00003 -0.00014 -0.00050 -0.00067 -0.00015 0.00005 -0.00011 0.00007 0.00017 -0.00004 -0.00006 -0.00008 -0.00005 -0.00006 -0.00008 -0.00006 -0.00005 -0.00008 -0.00005 -0.00005 -0.00009 -0.00007 -0.00007 -0.00010 -0.00008 -0.00007 -0.00010 -0.00008 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00000 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00001 0.00001 0.00001 0.00002 0.00004 0.00004 0.00000 0.00002 0.00002 -0.00001 0.00004 0.00002 0.00007 0.00001 -0.00002 -0.00002 -0.00005 -0.00000 0.00002 -0.00005 -0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 0.00003 0.00003 0.00004 0.00004 3.34210 2.70266 1.83583 2.66994 2.60553 2.57919 2.77088 2.54144 2.49473 2.50492 2.57503 2.93309 2.90957 2.90702 2.91387 2.91392 2.07468 2.05585 2.06865 2.06602 2.06607 2.06423 2.06205 2.06755 2.06326 2.06649 2.06878 2.03801 2.63542 2.64095 2.03850 2.63791 2.04112 2.62470 2.04681 2.62230 2.04559 2.63199 2.04561 1.87657 2.11222 2.12152 1.90981 2.25180 1.79249 1.79593 1.91287 1.96922 1.87108 1.91152 1.89312 1.90427 1.90812 1.93434 1.91286 2.01155 1.86219 1.83033 1.91377 1.90277 1.96233 1.93051 1.84515 1.90904 1.94432 1.95827 1.91129 1.89096 1.88342 1.87273 1.94417 1.95055 1.90749 1.88945 1.88472 1.88540 1.94714 1.91622 1.93836 1.88524 1.88942 1.88558 1.92489 2.14320 2.21509 2.18419 2.00060 2.09826 2.00166 2.12598 2.15555 2.08660 2.12994 2.06663 2.09953 2.07953 2.10412 2.08852 2.08939 2.10528 2.07809 2.09879 2.10631 2.08464 2.08317 2.11538 3.10712 0.87120 -1.14069 -1.38358 2.78376 0.66371 -0.11605 3.04330 -3.13119 0.00036 -1.15430 0.94475 3.00953 1.99950 -2.18464 -0.11986 0.00003 -3.13830 3.13060 -0.00773 -0.00064 3.14092 -0.00039 3.13777 0.00067 -3.14089 3.10656 -0.98453 1.03932 -1.04162 1.15047 -3.10886 1.05522 -3.03587 -1.01202 -0.89749 1.22607 -2.97958 -3.06653 -0.94297 1.13456 1.14001 -3.01962 -0.94208 0.95417 -1.16189 3.03532 3.08993 0.97388 -1.11211 -1.12351 3.04362 0.95764 -1.10838 3.08544 1.00122 3.11060 1.02123 -1.06298 1.02939 -1.05998 3.13899 0.88424 -1.22137 3.03639 -1.29427 2.88331 0.85789 2.94698 0.84137 -1.18405 -3.11955 0.01520 0.00337 3.13812 3.12080 -0.01706 -0.00400 3.14133 -0.00198 3.14079 -3.13698 0.00579 0.00317 -3.13947 3.14098 -0.00167 -3.13960 0.00122 0.00081 -3.14156 3.13901 -0.00181 -0.00153 3.14084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001523 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.572721e-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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7686 1.4302 0.9715 1.4129 1.3788 1.3649 1.4663 1.3449 1.3202 1.3255 1.3627 1.5521 1.5397 1.5383 1.542 1.542 1.0979 1.0879 1.0947 1.0933 1.0933 1.0923 1.0912 1.0941 1.0918 1.0935 1.0947 1.0785 1.3946 1.3975 1.0787 1.3959 1.0801 1.3889 1.0831 1.3877 1.0825 1.3928 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 107.5223 121.0207 121.5554 109.4221 129.0198 102.7031 102.8981 109.601 112.8265 107.205 109.522 108.4672 109.1068 109.328 110.8296 109.599 115.2547 106.6949 104.8687 109.6519 109.0204 112.4317 110.61 105.7182 109.3823 111.4002 112.2009 109.5078 108.3458 107.9127 107.299 111.3912 111.7558 109.2895 108.2595 107.9883 108.0272 111.5617 109.79 111.0582 108.0176 108.2572 108.0369 110.2905 122.7946 126.9146 125.1453 114.6261 120.2208 114.6861 121.8102 123.5036 119.5534 122.0337 118.4117 120.2943 119.1469 120.5584 119.6634 119.7141 120.6225 119.0653 120.2531 120.6815 119.4411 119.3565 121.2024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 178.0252 49.9143 -65.3566 -79.2677 159.5028 38.0309 -6.6614 174.3576 -179.4355 0.0163 -66.1305 54.1362 172.4418 114.535 -125.1984 -6.8927 0.0002 -179.8033 179.399 -0.4046 -0.0282 179.9583 -0.0162 179.7772 0.0286 -179.9576 177.996 -56.4049 59.5516 -59.677 65.9221 -178.1214 60.4628 -173.9382 -57.9816 -51.4192 70.2535 -170.7138 -175.6951 -54.0224 65.0103 65.3217 -173.0057 -53.9729 54.6695 -66.5712 173.9112 177.0408 55.8001 -63.7175 -64.3719 174.3874 54.8697 -63.5065 176.7812 57.3646 178.2215 58.5093 -60.9074 58.977 -60.7353 179.8481 50.6639 -69.9796 173.9723 -74.1574 165.1992 49.151 168.8497 48.2062 -67.8419 -178.7361 0.8689 0.1919 179.7969 178.8077 -0.9765 -0.2281 179.9877 -0.1135 179.953 -179.7328 0.3336 0.1823 -179.8772 179.9634 -0.0961 -179.8843 0.0711 0.0486 -179.9959 179.8505 -0.1051 -0.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0435052821 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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 0 277.6216999999998 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2.873542 7.248107 4.601418 5.211913 6.240303 5.879685 6.821528 6.427259 4.974618 6.417594 6.672418 8.353916 4.979184 3.391588 6.530085 2.149017 3.869034 1.082480 3.403700 2.151194 6.911243 4.476224 6.751915 5.395076 7.110476 7.184482 5.688052 7.333799 8.858447 8.834034 8.706942 7.211084 4.443502 7.432357 2.446410 4.952050 0.000000 2.877665 6.909046 4.484657 6.267670 6.650042 7.501318 7.168768 6.852412 5.779582 7.578071 6.273696 8.538378 6.827605 3.398956 7.351809 3.882616 2.148456 3.403306 1.082489 2.156446 7.784354 6.011052 8.319408 6.826534 8.171771 6.187539 5.336447 6.924770 8.571707 9.002421 9.268905 6.915748 6.950163 7.976281 4.962342 2.484982 4.298264 0.000000 C14H18ClN3O2 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 0 277.6216999999998 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0.4381687 0.1830750 0.1469475 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= 570 570 570 570 570 MxSgAt= 38 MxSgA2= 38. 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= 556 RedAO= T EigKep= 1.55D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.72D-07 NBFU= 554 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= 571 571 571 571 571 MxSgAt= 38 MxSgA2= 38. 1 7.26315433e-01 -4.64125889e-01 1.75498935e+00 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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015438392 -0.000417817 0.001921795 0.004973152 -0.000226553 -0.014076494 0.004786309 -0.006511326 -0.008731025 -0.000954828 -0.007692408 0.007102291 0.004794182 -0.004277747 -0.017416904 -0.002053020 0.014894285 0.004394556 0.000520075 -0.001345984 0.001547996 -0.000040061 0.000066379 0.013956701 0.004790982 -0.001218458 0.010441206 -0.001392418 -0.001026913 0.006211846 -0.003131081 -0.004182070 -0.002371807 0.005645893 -0.001090673 -0.000713942 -0.003348476 -0.004796062 0.015677744 -0.007941112 -0.000566277 0.001430228 0.002142567 0.013658003 -0.011157580 0.002291262 0.002535187 0.005703693 0.001566063 -0.001937253 -0.004509383 -0.001122310 0.001973766 0.004390767 -0.002525441 -0.002256676 -0.004153911 0.007908440 0.000163298 -0.001216989 -0.000488111 0.000203824 -0.002106242 0.000272067 -0.000486050 -0.002219714 0.000932030 0.001633148 -0.000056076 -0.001558384 0.000347496 -0.000776600 0.001001054 -0.001670259 -0.000231706 0.000545904 0.001367705 -0.001617364 -0.001610405 0.002079025 0.000593290 0.001134889 -0.001280268 0.000888889 -0.000833977 0.000674551 -0.001846627 -0.000197384 -0.001596299 0.000662120 0.000243659 0.001609185 0.000822989 -0.001292162 0.002100736 -0.000789361 -0.000315524 -0.001000226 -0.000413667 0.000026242 0.000442886 -0.000530328 0.001220470 -0.000147037 -0.001027639 0.001635324 0.000090818 -0.000165042 -0.001043940 0.000218619 0.000761717 -0.001143541 -0.000332554 -0.000379429 0.017416904 0.004831560 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.53283691016 -1319.53284068748 -0.000003777316 -1319.53284068471 0.000000002774 -1319.53284073899 -0.000000054286 -1319.53284074053 -0.000000001537 -1319.53284074085 -0.000000000322 -1319.53284074099 -0.000000000136 -1319.53284074086 0.000000000128 -1319.53284074 8 1.314787101331e+03 -6.523218605415e+03 2.174463371833e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349603 LenY= 6605017251 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) PT126895.300S Wed Sep 8 03:24:36 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.332322 -0.370663 0.151519 0.226346 -0.129044 -0.245630 0.585749 -0.143971 -0.980594 -0.589596 -0.654496 -0.533927 -0.003153 -0.643052 -0.011614 -0.006890 -0.002900 -0.411977 -0.554943 0.740213 0.190602 0.217898 0.162097 0.152277 0.161874 0.162648 0.160931 0.152992 0.155120 0.154978 0.150498 0.335506 0.200875 0.179167 0.169745 0.170870 0.183509 0.184717 -0.00000 -101.55803 -19.17211 -19.12698 -14.41266 -14.35630 -14.32189 -10.28735 -10.25175 -10.25106 -10.23832 -10.23360 -10.23354 -10.19247 -10.19200 -10.18823 -10.18584 -10.18552 -10.15233 -10.14915 -10.14720 -9.47257 -7.23700 -7.22748 -7.22721 -1.10988 -1.08142 -1.03033 -0.91926 -0.89706 -0.86255 -0.84295 -0.82064 -0.77224 -0.76504 -0.72412 -0.68152 -0.68042 -0.66605 -0.64853 -0.63861 -0.62214 -0.59709 -0.56925 -0.55117 -0.53958 -0.52322 -0.49636 -0.49352 -0.48428 -0.47807 -0.46426 -0.45404 -0.44606 -0.43632 -0.43555 -0.42478 -0.42269 -0.41561 -0.40037 -0.38937 -0.38779 -0.38095 -0.37553 -0.37088 -0.36087 -0.35881 -0.35097 -0.33027 -0.32613 -0.32474 -0.32213 -0.31617 -0.30748 -0.30363 -0.28985 -0.28654 -0.27353 -0.23812 -0.03056 -0.02125 -0.01826 0.00292 0.00714 0.01308 0.01882 0.02075 0.02375 0.03365 0.03739 0.04057 0.04278 0.04349 0.04709 0.05462 0.05923 0.06286 0.06409 0.06817 0.07152 0.07788 0.07942 0.08338 0.08731 0.09049 0.09391 0.09643 0.10160 0.10593 0.11060 0.11324 0.11709 0.12168 0.12662 0.12951 0.13156 0.13218 0.13611 0.13916 0.14257 0.14568 0.14851 0.15066 0.15613 0.15820 0.16042 0.16685 0.17306 0.17804 0.17979 0.18072 0.18205 0.18826 0.19224 0.19700 0.19750 0.20149 0.20372 0.20525 0.20835 0.21001 0.21337 0.21473 0.21635 0.22113 0.22172 0.22522 0.22720 0.23215 0.23538 0.24065 0.24158 0.24439 0.24728 0.25170 0.25345 0.25729 0.25878 0.26042 0.26191 0.26801 0.27000 0.27198 0.27477 0.28163 0.28531 0.29135 0.29490 0.29608 0.30118 0.30421 0.31080 0.31348 0.31443 0.32071 0.32516 0.33108 0.33462 0.33503 0.33780 0.34815 0.34992 0.35312 0.35908 0.36526 0.37644 0.38311 0.39703 0.39844 0.40411 0.41538 0.41899 0.42578 0.43335 0.43850 0.44615 0.45182 0.45824 0.46461 0.47198 0.47492 0.48308 0.49188 0.49627 0.50915 0.51036 0.51775 0.52619 0.53217 0.54101 0.54926 0.55456 0.56456 0.57228 0.57700 0.58562 0.59505 0.59571 0.59873 0.60626 0.61123 0.61707 0.62279 0.63145 0.63911 0.64583 0.64658 0.65428 0.66111 0.66498 0.66716 0.67750 0.68455 0.68620 0.68862 0.69823 0.70291 0.70983 0.71507 0.72165 0.72319 0.72993 0.73533 0.73994 0.74715 0.74919 0.75379 0.75813 0.77006 0.78441 0.78564 0.79511 0.79804 0.81033 0.81944 0.83050 0.83837 0.84269 0.84547 0.85199 0.85753 0.86388 0.86591 0.86679 0.87033 0.87970 0.88808 0.89561 0.90441 0.91329 0.92239 0.92987 0.93803 0.95254 0.95798 0.96893 0.97332 0.97711 0.99608 1.00924 1.02288 1.02540 1.03529 1.05246 1.06466 1.06946 1.07887 1.08107 1.08807 1.10839 1.11561 1.12454 1.12880 1.13892 1.14960 1.16507 1.17930 1.18284 1.18393 1.19250 1.20256 1.20969 1.22364 1.23744 1.26702 1.27497 1.28823 1.29561 1.31138 1.32284 1.33052 1.34986 1.36546 1.37831 1.38975 1.39894 1.40766 1.41441 1.44787 1.46478 1.47703 1.48205 1.49261 1.49673 1.50513 1.51105 1.51971 1.52153 1.54064 1.54850 1.55820 1.57085 1.57668 1.58926 1.59777 1.60245 1.60866 1.62234 1.62616 1.63027 1.64698 1.66133 1.66238 1.66871 1.67650 1.68430 1.69180 1.69658 1.70794 1.72184 1.72943 1.73381 1.73882 1.74886 1.75673 1.76778 1.77475 1.77885 1.78694 1.79427 1.79766 1.80879 1.82396 1.83876 1.84968 1.85699 1.86125 1.87520 1.88811 1.90810 1.91008 1.92868 1.93484 1.93972 1.95290 1.95673 1.96829 1.97929 1.98640 2.00684 2.01641 2.03623 2.04301 2.05648 2.06616 2.07811 2.08682 2.10294 2.11689 2.12818 2.13505 2.14005 2.15120 2.18406 2.19111 2.19556 2.21079 2.25037 2.25098 2.26967 2.27622 2.28839 2.29717 2.30003 2.31850 2.32745 2.34111 2.36434 2.37876 2.39284 2.41898 2.42813 2.44787 2.45090 2.45624 2.46254 2.46978 2.49159 2.51114 2.52788 2.53459 2.54045 2.55074 2.55222 2.55839 2.56330 2.58314 2.59126 2.60484 2.61913 2.62800 2.63160 2.63875 2.64617 2.65820 2.66974 2.68852 2.69309 2.70564 2.71384 2.72667 2.73661 2.74816 2.75515 2.76826 2.77416 2.77652 2.79052 2.80089 2.80665 2.81154 2.82528 2.83461 2.84541 2.86026 2.86638 2.89181 2.89957 2.91236 2.92002 2.93320 2.93658 2.93865 2.96853 3.00175 3.00792 3.03517 3.04831 3.07324 3.08512 3.08674 3.10560 3.12179 3.13735 3.17223 3.18937 3.19859 3.20642 3.22709 3.24523 3.25679 3.27391 3.31042 3.32738 3.35790 3.38484 3.39253 3.45311 3.50584 3.55527 3.58344 3.61403 3.64448 3.66008 3.70981 3.73237 3.79172 3.79626 3.80539 3.81444 3.81936 3.82809 3.84495 3.86045 3.87030 3.92724 3.93402 3.96055 3.99092 4.01139 4.04200 4.14508 4.16507 4.19157 4.22036 4.26993 4.29036 4.29701 4.35842 4.47524 4.66615 4.80306 4.84474 5.06808 5.13600 5.15258 5.42791 5.46001 5.47258 5.68106 5.84411 9.77309 23.58478 23.78163 23.79893 23.82354 23.91447 23.92379 23.94446 23.96301 23.98974 23.99877 24.01272 24.03711 24.09523 24.17375 25.82884 26.10997 26.58461 35.48875 35.52964 35.67667 49.95555 49.99247 215.76390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.342157 -0.392045 0.145886 0.231156 -0.130359 -0.261541 0.578483 -0.125000 -0.968162 -0.577990 -0.648993 -0.542049 0.038361 -0.682208 -0.013543 -0.060551 0.041420 -0.453290 -0.552911 0.753373 0.193169 0.212487 0.161373 0.153082 0.162235 0.162904 0.162135 0.153545 0.156235 0.155712 0.151587 0.341193 0.201178 0.186698 0.176046 0.173305 0.186948 0.187972 -0.00000 5.63524042e-01 -5.13306164e-01 1.80546050e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4323 -1.3047 4.5890 4.9813 -144.6019 -139.5606 -120.6368 0.1076 9.5420 -3.4691 -9.6688 -4.6275 14.2962 0.1076 9.5420 -3.4691 73.4782 -58.4894 5.6934 12.8267 11.4223 13.7786 -22.7581 6.7599 -35.4937 -25.6880 -7080.5091 -2906.3166 -767.5923 12.3527 92.2393 -13.9999 -209.1813 1.3396 28.1462 -1524.1889 -1195.4707 -564.7189 -4.6233 -42.5442 29.6561 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1319.5328407 5.106E-9 1.022E-5 -6.9478326,-3.7039919,10.6518245,0.453768,7.4566506,-1.3020129 C01 [X(C14H18Cl1N3O2)] 0.6107956 -0.3615168 1.826736 -0.000000667 0.000004392 -0.000009708 0.000011809 -0.000012555 0.000000187 0.000025985 0.000015480 0.000006937 -0.000010926 -0.000005641 -0.000009138 -0.000009202 0.000012844 -0.000000582 0.000004255 -0.000019877 -0.000010116 -0.000013071 -0.000002781 -0.000012791 -0.000001693 0.000002603 0.000010875 -0.000003637 0.000023765 -0.000018186 -0.000000292 -0.000003485 -0.000008028 0.000013340 0.000017701 0.000019788 -0.000023525 0.000001099 0.000012743 0.000009897 0.000004380 0.000012952 -0.000017847 -0.000003484 -0.000003434 0.000019548 -0.000024774 0.000007540 0.000032532 0.000001984 -0.000011746 0.000022192 -0.000000232 -0.000008695 -0.000017882 0.000004458 0.000004104 -0.000006609 0.000000834 -0.000010286 -0.000021069 0.000003394 -0.000005436 0.000003801 0.000000901 0.000006087 0.000003455 -0.000009584 0.000013814 -0.000003773 0.000002754 0.000012180 -0.000010314 0.000004717 0.000004575 -0.000005002 -0.000003164 0.000006582 -0.000002814 -0.000005454 -0.000005811 -0.000007773 -0.000005410 -0.000002550 -0.000004580 -0.000011564 0.000000573 0.000007074 -0.000003809 -0.000000898 0.000002874 -0.000006667 0.000006388 0.000008450 -0.000001248 0.000008026 -0.000001307 -0.000000937 0.000010556 -0.000009211 0.000000116 -0.000000354 0.000007227 0.000001664 -0.000002546 -0.000007425 0.000005661 0.000001658 -0.000000464 0.000001625 -0.000007303 0.000000942 0.000006454 -0.000005860 0.000005700 0.000003839 -0.000012096 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4304,-.764,.3847;3.0039,-.2119,-1.4633;.3851,-.3699,-.609;1.2704,1.7059,.0596;1.6562,2.2858,-1.1141;1.0027,3.8587,.3695;3.0084,-1.7316,.4378;2.7279,-.2892,-.0622;1.3184,.2528,.2498;2.7614,-1.8093,1.9556;2.1498,-2.7887,-.2775;4.4981,-2.0256,.1697;.8864,2.6609,.9252;-.9568,-.4051,-.2943;1.4771,3.5718,-.8753;-1.5101,.025,.9115;-1.775,-.9425,-1.2916;-2.8861,-.0887,1.117;-3.1442,-1.0569,-1.0885;-3.6874,-.6256,.1193;3.4117,.3729,.485;1.0916,.0854,1.3005;3.3001,-1.0195,2.4889;1.7,-1.7313,2.2059;3.1149,-2.7721,2.3342;2.2622,-2.7258,-1.3622;1.091,-2.6803,-.0367;2.4683,-3.7868,.0379;4.7234,-2.0142,-.8985;4.7563,-3.0142,.5593;5.1396,-1.2886,.6634;2.7901,.6901,-1.7542;.542,2.4405,1.9232;1.6943,4.3236,-1.6177;-.905,.4417,1.7032;-1.3269,-1.2709,-2.2215;-3.3182,.2436,2.0522;-3.7771,-1.4752,-1.8607; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization triadimenol_RS CONF26 water EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4304,-.764,.3847;3.0039,-.2119,-1.4633;.3851,-.3699,-.609;1.2704,1.7059,.0596;1.6562,2.2858,-1.1141;1.0027,3.8587,.3695;3.0084,-1.7316,.4378;2.7279,-.2892,-.0622;1.3184,.2528,.2498;2.7614,-1.8093,1.9556;2.1498,-2.7887,-.2775;4.4981,-2.0256,.1697;.8864,2.6609,.9252;-.9568,-.4051,-.2943;1.4771,3.5718,-.8753;-1.5101,.025,.9115;-1.775,-.9425,-1.2916;-2.8861,-.0887,1.117;-3.1442,-1.0569,-1.0885;-3.6874,-.6256,.1193;3.4117,.3729,.485;1.0916,.0854,1.3005;3.3001,-1.0195,2.4889;1.7,-1.7313,2.2059;3.1149,-2.7721,2.3342;2.2622,-2.7258,-1.3622;1.091,-2.6803,-.0367;2.4683,-3.7868,.0379;4.7234,-2.0142,-.8985;4.7563,-3.0142,.5593;5.1396,-1.2886,.6634;2.7901,.6901,-1.7542;.542,2.4405,1.9232;1.6943,4.3236,-1.6177;-.905,.4417,1.7032;-1.3269,-1.2709,-2.2215;-3.3182,.2436,2.0522;-3.7771,-1.4751,-1.8607; Optimization triadimenol_RS CONF26 water 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RS/water/CONF26/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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7686 1.4302 0.9715 1.4129 1.3788 1.3649 1.4663 1.3449 1.3202 1.3255 1.3627 1.5521 1.5397 1.5383 1.542 1.542 1.0979 1.0879 1.0947 1.0933 1.0933 1.0923 1.0912 1.0941 1.0918 1.0935 1.0947 1.0785 1.3946 1.3975 1.0787 1.3959 1.0801 1.3889 1.0831 1.3877 1.0825 1.3928 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 107.5223 121.0207 121.5554 109.4221 129.0198 102.7031 102.8981 109.601 112.8265 107.205 109.522 108.4672 109.1068 109.328 110.8296 109.599 115.2547 106.6949 104.8687 109.6519 109.0204 112.4317 110.61 105.7182 109.3823 111.4002 112.2009 109.5078 108.3458 107.9127 107.299 111.3912 111.7558 109.2895 108.2595 107.9883 108.0272 111.5617 109.79 111.0582 108.0176 108.2572 108.0369 110.2905 122.7946 126.9146 125.1453 114.6261 120.2208 114.6861 121.8102 123.5036 119.5534 122.0337 118.4117 120.2943 119.1469 120.5584 119.6634 119.7141 120.6225 119.0653 120.2531 120.6815 119.4411 119.3565 121.2024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 178.0252 49.9143 -65.3566 -79.2677 159.5028 38.0309 -6.6614 174.3576 -179.4355 0.0163 -66.1305 54.1362 172.4418 114.535 -125.1984 -6.8927 0.0002 -179.8033 179.399 -0.4046 -0.0282 179.9583 -0.0162 179.7772 0.0286 -179.9576 177.996 -56.4049 59.5516 -59.677 65.9221 -178.1214 60.4628 -173.9382 -57.9816 -51.4192 70.2535 -170.7138 -175.6951 -54.0224 65.0103 65.3217 -173.0057 -53.9729 54.6695 -66.5712 173.9112 177.0408 55.8001 -63.7175 -64.3719 174.3874 54.8697 -63.5065 176.7812 57.3646 178.2215 58.5093 -60.9074 58.977 -60.7353 179.8481 50.6639 -69.9796 173.9723 -74.1574 165.1992 49.151 168.8497 48.2062 -67.8419 -178.7361 0.8689 0.1919 179.7969 178.8077 -0.9765 -0.2281 179.9877 -0.1135 179.953 -179.7328 0.3336 0.1823 -179.8772 179.9634 -0.0961 -179.8843 0.0711 0.0486 -179.9959 179.8505 -0.1051 -0.0897 179.9547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00130 0.00187 0.00328 0.00368 0.00384 0.00438 0.00563 0.00913 0.01284 0.01463 0.01728 0.01797 0.02044 0.02388 0.02416 0.02661 0.02726 0.02921 0.03047 0.03731 0.04172 0.04338 0.04453 0.04505 0.04525 0.04540 0.04648 0.04664 0.04840 0.05280 0.05407 0.05669 0.05788 0.06349 0.06950 0.07236 0.07381 0.08563 0.10923 0.11102 0.11417 0.11637 0.11848 0.11868 0.11976 0.12370 0.12380 0.13443 0.13952 0.14268 0.14605 0.14628 0.15274 0.15442 0.16533 0.17222 0.17462 0.18043 0.18328 0.18671 0.19214 0.19477 0.20700 0.21389 0.21635 0.22719 0.24324 0.24755 0.25317 0.26892 0.27330 0.27705 0.28265 0.30057 0.31400 0.32667 0.32945 0.32989 0.33150 0.33186 0.33297 0.33440 0.33566 0.33744 0.34028 0.34211 0.34377 0.35588 0.36036 0.36165 0.36239 0.36303 0.37055 0.37262 0.37466 0.37920 0.38965 0.40309 0.40835 0.42086 0.43233 0.46060 0.46817 0.48698 0.50148 0.50584 0.55629 0.62035 Angle between quadratic step and forces= 76.77 degrees. 1 2 0.00077991 0.00000032 0.00000012 0.00000001 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 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 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 3.34208 2.70265 1.83583 2.66997 2.60550 2.57919 2.77093 2.54147 2.49476 2.50493 2.57505 2.93312 2.90956 2.90704 2.91387 2.91394 2.07467 2.05583 2.06863 2.06601 2.06607 2.06422 2.06204 2.06754 2.06324 2.06648 2.06877 2.03800 2.63543 2.64096 2.03849 2.63788 2.04112 2.62468 2.04681 2.62229 2.04559 2.63198 2.04561 1.87662 2.11221 2.12154 1.90978 2.25182 1.79251 1.79591 1.91290 1.96919 1.87108 1.91152 1.89311 1.90427 1.90813 1.93434 1.91286 2.01157 1.86218 1.83030 1.91379 1.90277 1.96230 1.93051 1.84513 1.90908 1.94430 1.95827 1.91127 1.89099 1.88343 1.87272 1.94414 1.95051 1.90746 1.88948 1.88475 1.88543 1.94712 1.91620 1.93833 1.88526 1.88944 1.88560 1.92493 2.14317 2.21508 2.18420 2.00060 2.09825 2.00165 2.12599 2.15554 2.08660 2.12989 2.06667 2.09953 2.07951 2.10414 2.08852 2.08940 2.10526 2.07808 2.09881 2.10629 2.08464 2.08316 2.11538 3.10713 0.87117 -1.14069 -1.38348 2.78385 0.66377 -0.11626 3.04311 -3.13174 0.00029 -1.15419 0.94485 3.00968 1.99901 -2.18512 -0.12030 0.00000 -3.13816 3.13110 -0.00706 -0.00049 3.14086 -0.00028 3.13770 0.00050 -3.14085 3.10662 -0.98445 1.03937 -1.04156 1.15056 -3.10881 1.05527 -3.03579 -1.01197 -0.89743 1.22615 -2.97952 -3.06646 -0.94287 1.13464 1.14008 -3.01952 -0.94201 0.95416 -1.16189 3.03532 3.08995 0.97390 -1.11208 -1.12350 3.04363 0.95766 -1.10840 3.08541 1.00120 3.11055 1.02118 -1.06303 1.02934 -1.06003 3.13894 0.88425 -1.22137 3.03639 -1.29429 2.88327 0.85785 2.94698 0.84136 -1.18406 -3.11953 0.01517 0.00335 3.13805 3.12078 -0.01704 -0.00398 3.14138 -0.00198 3.14077 -3.13693 0.00582 0.00318 -3.13945 3.14095 -0.00168 -3.13957 0.00124 0.00085 -3.14152 3.13898 -0.00183 -0.00157 3.14080 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00003 -0.00000 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-2.97973 -3.06670 -0.94315 1.13438 1.13986 -3.01978 -0.94224 0.95394 -1.16211 3.03509 3.08973 0.97368 -1.11231 -1.12374 3.04339 0.95741 -1.10855 3.08528 1.00105 3.11044 1.02108 -1.06314 1.02924 -1.06011 3.13884 0.88428 -1.22133 3.03638 -1.29420 2.88337 0.85790 2.94704 0.84142 -1.18405 -3.11961 0.01516 0.00338 3.13815 3.12088 -0.01701 -0.00399 3.14131 -0.00200 3.14080 -3.13702 0.00578 0.00315 -3.13949 3.14098 -0.00165 -3.13961 0.00122 0.00077 -3.14159 3.13904 -0.00179 -0.00150 3.14085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.003813 0.000780 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.964787e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1714.4702756860 38 38 38 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 -0.0433316524 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.652018 0.000000 5.912988 2.759105 0.000000 7.148939 3.000373 2.353679 0.000000 7.859317 2.859429 2.987243 1.364851 0.000000 7.921795 4.892203 4.384066 2.191397 2.258834 0.000000 8.494257 2.433925 3.135521 3.870405 4.513990 5.939607 0.000000 8.184323 1.430183 2.407084 2.473784 2.980872 4.513078 1.552140 0.000000 6.826319 2.447762 1.412888 1.466315 2.471346 3.621709 2.613256 1.541989 0.000000 8.406330 3.781476 3.780961 4.263157 5.235858 6.142899 1.539673 2.526484 3.040423 0.000000 7.873825 2.962411 3.012395 4.592248 5.166643 6.776639 1.538337 2.574530 3.196867 2.513971 0.000000 10.010667 2.861690 4.501595 4.935043 5.320965 6.847147 1.541955 2.490505 3.912558 2.500454 2.509380 0.000000 7.205878 4.294385 3.433798 1.344887 2.211850 1.325550 4.902486 3.615132 2.538096 4.955817 5.721991 5.964806 0.000000 4.539095 4.134099 1.378769 3.088970 3.839375 4.739175 4.244762 3.693774 2.430040 4.567103 3.915695 5.709387 3.779493 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5.240675 5.889075 6.364046 7.833478 2.171459 3.453489 4.752738 2.716827 2.746845 1.093533 6.878776 6.338424 7.495755 6.973423 7.097599 8.202204 8.304452 8.786080 3.644958 4.856675 3.134114 3.701091 2.429626 3.161623 3.728407 2.470582 1.768186 0.000000 10.586694 3.200567 5.006788 4.929739 5.298062 6.610238 2.188419 2.709531 4.141071 2.756200 3.474874 1.094745 5.810064 6.234046 6.277264 6.782713 7.193980 8.127552 8.470162 8.868544 2.403674 4.322033 2.605472 3.795530 3.015271 3.801055 4.337961 3.710544 1.771850 1.770769 0.000000 8.617814 0.971480 2.866884 2.575171 2.059544 4.212525 3.273688 1.955972 2.524523 4.473269 3.833102 3.740801 3.832455 4.167737 3.286432 5.102950 4.870267 6.408553 6.221849 6.870163 2.345399 3.547116 4.602882 4.768045 5.367226 3.478601 4.146837 4.832945 3.432607 4.789578 3.908947 0.000000 6.950283 4.956232 3.786167 2.131424 3.238917 2.153466 5.069075 4.021304 2.861669 4.794540 5.896844 6.218650 1.078463 3.906498 3.159958 3.327075 5.210414 4.335780 5.906810 5.526554 3.818246 2.497252 4.460824 4.338829 5.827544 6.359558 5.510477 6.785565 6.729831 7.026716 6.052342 4.652000 0.000000 8.980852 4.723294 4.976006 3.137740 2.099473 2.154821 6.528202 4.976550 4.494500 7.177712 7.251831 7.167216 3.143814 5.580346 1.078722 5.928164 6.314624 6.922930 7.255470 7.514949 4.793677 5.180898 6.927600 7.161196 8.245297 7.076910 7.205461 8.313762 7.061213 8.243747 6.969233 3.797664 4.172692 0.000000 4.865422 5.072773 2.769364 3.005272 4.230563 4.134448 4.651725 4.104662 2.662958 4.309632 4.867265 6.134524 2.956176 2.170152 4.703182 1.080115 3.412058 2.133068 3.879893 3.374874 4.485832 2.067690 4.520506 3.429415 5.185172 5.427812 4.093681 5.659688 6.669263 6.730680 6.372726 5.066451 2.477363 5.731800 0.000000 4.887499 4.522383 2.518497 4.561866 4.772351 6.201017 5.106748 4.697618 3.927623 5.869576 4.262644 6.341776 5.500837 2.144941 5.755522 3.395330 1.083128 3.869578 2.152200 3.386365 5.699244 4.482549 6.607546 5.382954 6.537358 3.966999 3.550517 5.083101 6.237700 6.912130 7.080848 4.584063 5.869018 6.386774 4.302794 0.000000 2.873542 7.248107 4.601418 5.211913 6.240303 5.879685 6.821528 6.427259 4.974618 6.417594 6.672418 8.353916 4.979184 3.391588 6.530085 2.149017 3.869034 1.082480 3.403700 2.151194 6.911243 4.476224 6.751915 5.395076 7.110476 7.184482 5.688052 7.333799 8.858447 8.834034 8.706942 7.211084 4.443502 7.432357 2.446410 4.952050 0.000000 2.877665 6.909046 4.484657 6.267670 6.650042 7.501318 7.168768 6.852412 5.779582 7.578071 6.273696 8.538378 6.827605 3.398956 7.351809 3.882616 2.148456 3.403306 1.082489 2.156446 7.784354 6.011052 8.319408 6.826534 8.171771 6.187539 5.336447 6.924770 8.571707 9.002421 9.268905 6.915748 6.950163 7.976281 4.962342 2.484982 4.298264 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5868,-.5338,.2206;2.8949,-.1446,-1.443;.2566,-.2723,-.6457;1.1982,1.7178,.1865;1.6256,2.3669,-.9355;.9972,3.8507,.6475;2.8122,-1.7966,.3425;2.5899,-.313,-.0559;1.1938,.2539,.2713;2.534,-1.9748,1.8463;1.9323,-2.7688,-.4618;4.296,-2.1223,.0783;.8302,2.6207,1.1127;-1.0915,-.2832,-.3565;1.4853,3.6378,-.6068;-1.6528,.0779,.868;-1.9082,-.7185,-1.4037;-3.0355,-.0022,1.0419;-3.2841,-.7994,-1.232;-3.8353,-.4375,-.0052;3.2851,.2836,.5491;.9416,.0193,1.3032;3.0887,-1.2448,2.4444;1.4713,-1.8781,2.0841;2.8477,-2.9742,2.1597;2.0674,-2.6319,-1.5371;.8734,-2.6412,-.2312;2.211,-3.7975,-.2146;4.5418,-2.0418,-.9824;4.5134,-3.1449,.3993;4.9525,-1.4456,.6348;2.7171,.7829,-1.671;.4597,2.3412,2.0862;1.7417,4.4332,-1.2889;-1.0492,.4151,1.6978;-1.4539,-.9944,-2.3474;-3.4739,.2767,1.9915;-3.9159,-1.1386,-2.0429; 0.4381687 0.1830750 0.1469475 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= 556 RedAO= T EigKep= 1.55D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.72D-07 NBFU= 554 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= 571 571 571 571 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53284074095 -1319.53284074 1 1.314787099764e+03 -6.523218607728e+03 2.174463375712e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349603 LenY= 6605017251 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 11752 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= 820000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.71D-14 1.00D-09 XBig12= 2.07D+02 7.47D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.71D-14 1.00D-09 XBig12= 2.69D+01 1.20D+00. 114 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 2.20D-01 4.06D-02. 114 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 1.04D-03 2.63D-03. 114 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 2.60D-06 2.77D-04. 98 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 5.66D-09 1.12D-05. 42 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 8.83D-12 3.24D-07. 3 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 1.09D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 713 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.984 8.724 260.710 -14.161 18.299 283.390 322.929 7.523 265.903 -18.328 22.903 305.847 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT99482.800S Wed Sep 8 05:12:48 2021 -101.55803 -19.17211 -19.12698 -14.41266 -14.35630 -14.32189 -10.28735 -10.25175 -10.25106 -10.23832 -10.23360 -10.23354 -10.19247 -10.19200 -10.18823 -10.18584 -10.18552 -10.15233 -10.14915 -10.14720 -9.47257 -7.23700 -7.22748 -7.22721 -1.10988 -1.08142 -1.03033 -0.91926 -0.89706 -0.86255 -0.84295 -0.82064 -0.77224 -0.76504 -0.72412 -0.68152 -0.68042 -0.66605 -0.64853 -0.63861 -0.62214 -0.59709 -0.56925 -0.55117 -0.53958 -0.52322 -0.49636 -0.49352 -0.48428 -0.47807 -0.46426 -0.45404 -0.44606 -0.43632 -0.43555 -0.42478 -0.42269 -0.41561 -0.40037 -0.38937 -0.38779 -0.38095 -0.37553 -0.37088 -0.36087 -0.35881 -0.35097 -0.33027 -0.32613 -0.32474 -0.32213 -0.31617 -0.30748 -0.30363 -0.28985 -0.28654 -0.27353 -0.23812 -0.03056 -0.02125 -0.01826 0.00292 0.00714 0.01308 0.01882 0.02075 0.02375 0.03365 0.03739 0.04057 0.04278 0.04349 0.04709 0.05462 0.05923 0.06286 0.06409 0.06817 0.07152 0.07788 0.07942 0.08338 0.08731 0.09049 0.09391 0.09643 0.10160 0.10593 0.11060 0.11324 0.11709 0.12168 0.12662 0.12951 0.13156 0.13218 0.13611 0.13916 0.14257 0.14568 0.14851 0.15066 0.15613 0.15820 0.16042 0.16685 0.17306 0.17804 0.17979 0.18072 0.18205 0.18826 0.19224 0.19700 0.19750 0.20149 0.20372 0.20525 0.20835 0.21001 0.21337 0.21473 0.21635 0.22113 0.22172 0.22522 0.22720 0.23215 0.23538 0.24065 0.24158 0.24439 0.24728 0.25170 0.25345 0.25729 0.25878 0.26042 0.26191 0.26801 0.27000 0.27198 0.27477 0.28163 0.28531 0.29135 0.29490 0.29608 0.30118 0.30421 0.31080 0.31348 0.31443 0.32071 0.32516 0.33108 0.33462 0.33503 0.33780 0.34815 0.34992 0.35312 0.35908 0.36526 0.37644 0.38311 0.39703 0.39844 0.40411 0.41538 0.41899 0.42578 0.43335 0.43850 0.44615 0.45182 0.45824 0.46461 0.47198 0.47492 0.48308 0.49188 0.49627 0.50915 0.51036 0.51775 0.52619 0.53217 0.54101 0.54926 0.55456 0.56456 0.57228 0.57700 0.58562 0.59505 0.59571 0.59873 0.60626 0.61123 0.61707 0.62279 0.63145 0.63911 0.64583 0.64658 0.65428 0.66111 0.66498 0.66716 0.67750 0.68455 0.68620 0.68862 0.69823 0.70291 0.70983 0.71507 0.72165 0.72319 0.72993 0.73533 0.73994 0.74715 0.74919 0.75379 0.75813 0.77006 0.78441 0.78564 0.79511 0.79804 0.81033 0.81944 0.83050 0.83837 0.84269 0.84547 0.85199 0.85753 0.86388 0.86591 0.86679 0.87033 0.87970 0.88808 0.89561 0.90441 0.91329 0.92239 0.92987 0.93803 0.95254 0.95798 0.96893 0.97332 0.97711 0.99608 1.00924 1.02288 1.02540 1.03529 1.05246 1.06466 1.06946 1.07887 1.08107 1.08807 1.10839 1.11561 1.12454 1.12880 1.13892 1.14960 1.16507 1.17930 1.18284 1.18393 1.19250 1.20256 1.20969 1.22364 1.23744 1.26702 1.27497 1.28823 1.29561 1.31138 1.32284 1.33052 1.34986 1.36546 1.37831 1.38975 1.39894 1.40766 1.41441 1.44787 1.46478 1.47703 1.48205 1.49261 1.49673 1.50513 1.51105 1.51971 1.52153 1.54064 1.54850 1.55820 1.57085 1.57668 1.58926 1.59777 1.60245 1.60866 1.62234 1.62616 1.63027 1.64698 1.66133 1.66238 1.66871 1.67650 1.68430 1.69180 1.69658 1.70794 1.72184 1.72943 1.73381 1.73882 1.74886 1.75673 1.76778 1.77475 1.77885 1.78694 1.79427 1.79766 1.80879 1.82396 1.83876 1.84968 1.85699 1.86125 1.87520 1.88811 1.90810 1.91008 1.92868 1.93484 1.93972 1.95290 1.95673 1.96829 1.97929 1.98640 2.00684 2.01641 2.03623 2.04301 2.05648 2.06616 2.07811 2.08682 2.10294 2.11689 2.12818 2.13505 2.14005 2.15120 2.18406 2.19111 2.19556 2.21079 2.25037 2.25098 2.26967 2.27622 2.28839 2.29717 2.30003 2.31850 2.32745 2.34111 2.36434 2.37876 2.39284 2.41898 2.42813 2.44787 2.45090 2.45624 2.46254 2.46978 2.49159 2.51114 2.52788 2.53459 2.54045 2.55074 2.55222 2.55839 2.56330 2.58314 2.59126 2.60484 2.61913 2.62800 2.63160 2.63875 2.64617 2.65820 2.66974 2.68852 2.69309 2.70564 2.71384 2.72667 2.73661 2.74816 2.75515 2.76826 2.77416 2.77652 2.79052 2.80089 2.80665 2.81154 2.82528 2.83461 2.84541 2.86026 2.86638 2.89181 2.89957 2.91236 2.92002 2.93320 2.93658 2.93865 2.96853 3.00175 3.00792 3.03517 3.04831 3.07324 3.08512 3.08674 3.10560 3.12179 3.13735 3.17223 3.18937 3.19859 3.20642 3.22709 3.24523 3.25679 3.27391 3.31042 3.32738 3.35790 3.38484 3.39253 3.45311 3.50584 3.55527 3.58344 3.61403 3.64448 3.66008 3.70981 3.73237 3.79172 3.79626 3.80539 3.81444 3.81936 3.82809 3.84495 3.86045 3.87030 3.92724 3.93402 3.96055 3.99092 4.01139 4.04200 4.14508 4.16507 4.19157 4.22036 4.26993 4.29036 4.29701 4.35842 4.47524 4.66615 4.80306 4.84474 5.06808 5.13600 5.15258 5.42791 5.46001 5.47258 5.68106 5.84411 9.77309 23.58478 23.78163 23.79893 23.82354 23.91447 23.92379 23.94446 23.96301 23.98974 23.99877 24.01272 24.03711 24.09523 24.17375 25.82884 26.10997 26.58461 35.48875 35.52964 35.67667 49.95555 49.99247 215.76390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.342157 -0.392045 0.145886 0.231156 -0.130359 -0.261541 0.578483 -0.125000 -0.968162 -0.577990 -0.648993 -0.542049 0.038361 -0.682208 -0.013543 -0.060551 0.041420 -0.453290 -0.552910 0.753373 0.193169 0.212487 0.161373 0.153082 0.162235 0.162904 0.162135 0.153545 0.156235 0.155712 0.151587 0.341193 0.201178 0.186698 0.176046 0.173305 0.186948 0.187972 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O N N N C C C C C C C C C C C C C C 0.342157 -0.050852 0.145886 0.231156 -0.130359 -0.261541 0.578483 0.068169 -0.755675 -0.101300 -0.170410 -0.078515 0.239539 -0.682208 0.173155 0.115495 0.214725 -0.266341 -0.364938 0.753373 -0.00000 5.63524457e-01 -5.13305978e-01 1.80545913e+00 3.17983508e+02 8.72356041e+00 2.60709692e+02 -1.41605821e+01 1.82987059e+01 2.83389589e+02 -14.7745 0.0010 0.0012 0.0019 5.3521 9.3690 17.3616 36.7012 49.7580 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6837 36.6717 49.0685 60.1082 76.3976 94.3752 104.9472 117.2645 185.7583 194.2136 224.9385 247.2202 258.7926 269.7976 289.8002 308.5367 316.0375 322.0212 344.2009 369.1926 377.6886 404.6141 424.7110 428.5360 468.8810 481.6896 509.7824 537.8785 552.7702 621.4148 645.5350 663.3728 688.6481 712.8132 752.8127 759.2293 817.0295 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Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 277.6216999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RS/water/CONF26/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triadimenol_RS CONF26 water 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1714.4702756860 38 38 38 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 -0.0433316524 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.652018 0.000000 5.912988 2.759105 0.000000 7.148939 3.000373 2.353679 0.000000 7.859317 2.859429 2.987243 1.364851 0.000000 7.921795 4.892203 4.384066 2.191397 2.258834 0.000000 8.494257 2.433925 3.135521 3.870405 4.513990 5.939607 0.000000 8.184323 1.430183 2.407084 2.473784 2.980872 4.513078 1.552140 0.000000 6.826319 2.447762 1.412888 1.466315 2.471346 3.621709 2.613256 1.541989 0.000000 8.406330 3.781476 3.780961 4.263157 5.235858 6.142899 1.539673 2.526484 3.040423 0.000000 7.873825 2.962411 3.012395 4.592248 5.166643 6.776639 1.538337 2.574530 3.196867 2.513971 0.000000 10.010667 2.861690 4.501595 4.935043 5.320965 6.847147 1.541955 2.490505 3.912558 2.500454 2.509380 0.000000 7.205878 4.294385 3.433798 1.344887 2.211850 1.325550 4.902486 3.615132 2.538096 4.955817 5.721991 5.964806 0.000000 4.539095 4.134099 1.378769 3.088970 3.839375 4.739175 4.244762 3.693774 2.430040 4.567103 3.915695 5.709387 3.779493 0.000000 8.252333 4.122205 4.098790 2.097166 1.320169 1.362659 5.674004 4.139141 3.508070 6.214399 6.423820 6.445844 2.102453 4.698576 0.000000 4.033511 5.106047 2.461650 3.358906 4.386347 4.615750 4.870975 4.359712 2.913761 4.764484 4.767096 6.391679 3.562494 1.394609 4.969461 0.000000 4.025434 4.837437 2.336653 4.256097 4.714528 5.790196 5.147265 4.713200 3.657004 5.645763 4.454291 6.531488 4.998195 1.397534 5.579265 2.420753 0.000000 2.732387 6.431547 3.709307 4.649194 5.590067 5.591359 6.156713 5.739974 4.306541 5.963054 5.881715 7.692552 4.672130 2.411201 6.033711 1.395906 2.786555 0.000000 2.735467 6.217182 3.627393 5.332921 5.849685 6.594375 6.374856 6.010319 4.839514 6.686419 5.628733 7.805504 5.841484 2.416715 6.544237 2.800128 1.388920 2.422387 0.000000 1.768555 6.888311 4.145018 5.478958 6.209016 6.493696 6.793963 6.426642 5.083925 6.808811 6.237705 8.304506 5.689456 2.770542 6.728974 2.406540 2.397603 1.387656 1.392784 0.000000 8.915521 2.074633 3.302854 2.558006 3.049298 4.238902 2.143246 1.097866 2.109941 2.710606 3.488470 2.651830 3.436060 4.505134 3.978189 4.952505 5.638139 6.346277 6.892038 7.178310 0.000000 6.640581 3.374037 2.086339 2.048877 3.315285 3.887497 2.778436 2.162103 1.087897 2.609060 3.445365 4.164065 2.610790 2.641928 4.127637 2.631312 3.999172 3.985745 4.995424 4.973888 2.476047 0.000000 8.984151 4.044755 4.303018 4.177210 5.158395 5.793733 2.190632 2.714522 3.249532 1.094674 3.479387 2.797494 4.670840 5.122917 5.976670 5.168847 6.328880 6.404499 7.370719 7.388835 2.442713 2.740522 0.000000 7.422667 4.179996 3.392107 4.075053 5.211731 5.925176 2.199535 2.877596 2.812280 1.093286 2.736375 3.473044 4.646962 3.881817 6.137296 3.881376 4.993097 4.991662 5.896965 5.882249 3.212374 2.119084 1.773970 0.000000 8.991949 4.581305 4.678093 5.350577 6.292931 7.231157 2.165684 3.472344 4.089270 1.093315 2.784339 2.674976 6.038988 5.393507 7.295729 5.589110 6.356480 6.685366 7.337036 7.468868 3.660409 3.650693 1.769140 1.761102 0.000000 8.128779 2.623027 3.105023 4.758751 5.054215 6.923975 2.187570 2.800736 3.515889 3.478073 1.092337 2.799325 6.011839 4.109550 6.364988 5.192982 4.414102 6.293324 5.664749 6.481032 3.786186 4.045200 4.338146 3.746560 3.793734 0.000000 6.810208 3.433297 2.482704 4.390951 5.112978 6.552224 2.191237 2.897822 2.955805 2.741892 1.091184 3.475541 5.431005 3.071895 6.319863 3.870849 3.578955 4.885165 4.656022 5.203789 3.870348 3.072031 3.743881 2.510127 3.118551 1.769407 0.000000 8.464431 3.914149 4.053763 5.621840 6.233991 7.791757 2.162292 3.508627 4.205371 2.770173 1.094093 2.690583 6.697939 4.824645 7.480927 5.578534 5.278526 6.596166 6.341950 6.920395 4.288639 4.299217 3.789040 3.084692 2.592379 1.768728 1.768231 0.000000 10.310662 2.554251 4.648459 5.165338 5.286200 7.067036 2.192512 2.767182 4.248768 3.469512 2.758470 1.091821 6.317085 5.934548 6.460792 6.803744 6.597886 8.103969 7.927884 8.585197 3.054927 4.736488 3.806554 4.342653 3.689487 2.603606 3.792183 3.017373 0.000000 10.433764 3.874970 5.240675 5.889075 6.364046 7.833478 2.171459 3.453489 4.752738 2.716827 2.746845 1.093533 6.878776 6.338424 7.495755 6.973423 7.097599 8.202204 8.304452 8.786080 3.644958 4.856675 3.134114 3.701091 2.429626 3.161623 3.728407 2.470582 1.768186 0.000000 10.586694 3.200567 5.006788 4.929739 5.298062 6.610238 2.188419 2.709531 4.141071 2.756200 3.474874 1.094745 5.810064 6.234046 6.277264 6.782713 7.193980 8.127552 8.470162 8.868544 2.403674 4.322033 2.605472 3.795530 3.015271 3.801055 4.337961 3.710544 1.771850 1.770769 0.000000 8.617814 0.971480 2.866884 2.575171 2.059544 4.212525 3.273688 1.955972 2.524523 4.473269 3.833102 3.740801 3.832455 4.167737 3.286432 5.102950 4.870267 6.408553 6.221849 6.870163 2.345399 3.547116 4.602882 4.768045 5.367226 3.478601 4.146837 4.832945 3.432607 4.789578 3.908947 0.000000 6.950283 4.956232 3.786167 2.131424 3.238917 2.153466 5.069075 4.021304 2.861669 4.794540 5.896844 6.218650 1.078463 3.906498 3.159958 3.327075 5.210414 4.335780 5.906810 5.526554 3.818246 2.497252 4.460824 4.338829 5.827544 6.359558 5.510477 6.785565 6.729831 7.026716 6.052342 4.652000 0.000000 8.980852 4.723294 4.976006 3.137740 2.099473 2.154821 6.528202 4.976550 4.494500 7.177712 7.251831 7.167216 3.143814 5.580346 1.078722 5.928164 6.314624 6.922930 7.255470 7.514949 4.793677 5.180898 6.927600 7.161196 8.245297 7.076910 7.205461 8.313762 7.061213 8.243747 6.969233 3.797664 4.172692 0.000000 4.865422 5.072773 2.769364 3.005272 4.230563 4.134448 4.651725 4.104662 2.662958 4.309632 4.867265 6.134524 2.956176 2.170152 4.703182 1.080115 3.412058 2.133068 3.879893 3.374874 4.485832 2.067690 4.520506 3.429415 5.185172 5.427812 4.093681 5.659688 6.669263 6.730680 6.372726 5.066451 2.477363 5.731800 0.000000 4.887499 4.522383 2.518497 4.561866 4.772351 6.201017 5.106748 4.697618 3.927623 5.869576 4.262644 6.341776 5.500837 2.144941 5.755522 3.395330 1.083128 3.869578 2.152200 3.386365 5.699244 4.482549 6.607546 5.382954 6.537358 3.966999 3.550517 5.083101 6.237700 6.912130 7.080848 4.584063 5.869018 6.386774 4.302794 0.000000 2.873542 7.248107 4.601418 5.211913 6.240303 5.879685 6.821528 6.427259 4.974618 6.417594 6.672418 8.353916 4.979184 3.391588 6.530085 2.149017 3.869034 1.082480 3.403700 2.151194 6.911243 4.476224 6.751915 5.395076 7.110476 7.184482 5.688052 7.333799 8.858447 8.834034 8.706942 7.211084 4.443502 7.432357 2.446410 4.952050 0.000000 2.877665 6.909046 4.484657 6.267670 6.650042 7.501318 7.168768 6.852412 5.779582 7.578071 6.273696 8.538378 6.827605 3.398956 7.351809 3.882616 2.148456 3.403306 1.082489 2.156446 7.784354 6.011052 8.319408 6.826534 8.171771 6.187539 5.336447 6.924770 8.571707 9.002421 9.268905 6.915748 6.950163 7.976281 4.962342 2.484982 4.298264 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5868,-.5338,.2206;2.8949,-.1446,-1.443;.2566,-.2723,-.6457;1.1982,1.7178,.1865;1.6256,2.3669,-.9355;.9972,3.8507,.6475;2.8122,-1.7966,.3425;2.5899,-.313,-.0559;1.1938,.2539,.2713;2.534,-1.9748,1.8463;1.9323,-2.7688,-.4618;4.296,-2.1223,.0783;.8302,2.6207,1.1127;-1.0915,-.2832,-.3565;1.4853,3.6378,-.6068;-1.6528,.0779,.868;-1.9082,-.7185,-1.4037;-3.0355,-.0022,1.0419;-3.2841,-.7994,-1.232;-3.8353,-.4375,-.0052;3.2851,.2836,.5491;.9416,.0193,1.3032;3.0887,-1.2448,2.4444;1.4713,-1.8781,2.0841;2.8477,-2.9742,2.1597;2.0674,-2.6319,-1.5371;.8734,-2.6412,-.2312;2.211,-3.7975,-.2146;4.5418,-2.0418,-.9824;4.5134,-3.1449,.3993;4.9525,-1.4456,.6348;2.7171,.7829,-1.671;.4597,2.3412,2.0862;1.7417,4.4332,-1.2889;-1.0492,.4151,1.6978;-1.4539,-.9944,-2.3474;-3.4739,.2767,1.9915;-3.9159,-1.1386,-2.0429; 0.4381687 0.1830750 0.1469475 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= 556 RedAO= T EigKep= 1.55D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.72D-07 NBFU= 554 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= 571 571 571 571 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53284074094 -1319.53284074 1 1.314787101764e+03 -6.523218608949e+03 2.174463374932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349603 LenY= 6605017251 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. PT1133.500S Wed Sep 8 05:14:12 2021 -101.55803 -19.17211 -19.12698 -14.41266 -14.35630 -14.32189 -10.28735 -10.25175 -10.25106 -10.23832 -10.23360 -10.23354 -10.19247 -10.19200 -10.18823 -10.18584 -10.18552 -10.15233 -10.14915 -10.14720 -9.47257 -7.23700 -7.22748 -7.22721 -1.10988 -1.08142 -1.03033 -0.91926 -0.89706 -0.86255 -0.84295 -0.82064 -0.77224 -0.76504 -0.72412 -0.68152 -0.68042 -0.66605 -0.64853 -0.63861 -0.62214 -0.59709 -0.56925 -0.55117 -0.53958 -0.52322 -0.49636 -0.49351 -0.48428 -0.47807 -0.46426 -0.45404 -0.44606 -0.43632 -0.43555 -0.42478 -0.42269 -0.41561 -0.40037 -0.38937 -0.38779 -0.38095 -0.37553 -0.37088 -0.36087 -0.35881 -0.35097 -0.33027 -0.32613 -0.32474 -0.32213 -0.31617 -0.30748 -0.30363 -0.28985 -0.28654 -0.27353 -0.23812 -0.03056 -0.02125 -0.01826 0.00292 0.00714 0.01308 0.01882 0.02075 0.02375 0.03365 0.03739 0.04057 0.04278 0.04349 0.04709 0.05462 0.05923 0.06286 0.06409 0.06817 0.07152 0.07788 0.07942 0.08338 0.08731 0.09049 0.09391 0.09643 0.10160 0.10593 0.11060 0.11324 0.11709 0.12168 0.12662 0.12951 0.13156 0.13218 0.13611 0.13916 0.14257 0.14568 0.14851 0.15066 0.15613 0.15820 0.16042 0.16685 0.17306 0.17804 0.17979 0.18072 0.18205 0.18826 0.19224 0.19700 0.19750 0.20149 0.20372 0.20525 0.20835 0.21001 0.21337 0.21473 0.21635 0.22113 0.22172 0.22522 0.22720 0.23215 0.23538 0.24065 0.24158 0.24439 0.24728 0.25170 0.25345 0.25729 0.25878 0.26042 0.26191 0.26801 0.27000 0.27198 0.27477 0.28163 0.28531 0.29135 0.29490 0.29608 0.30118 0.30421 0.31080 0.31348 0.31443 0.32071 0.32516 0.33108 0.33462 0.33503 0.33780 0.34815 0.34992 0.35312 0.35908 0.36526 0.37644 0.38311 0.39703 0.39844 0.40411 0.41538 0.41899 0.42578 0.43335 0.43850 0.44615 0.45182 0.45824 0.46461 0.47198 0.47492 0.48308 0.49188 0.49627 0.50915 0.51036 0.51775 0.52619 0.53217 0.54101 0.54926 0.55456 0.56456 0.57228 0.57700 0.58562 0.59505 0.59571 0.59873 0.60626 0.61123 0.61707 0.62279 0.63145 0.63911 0.64583 0.64658 0.65428 0.66111 0.66498 0.66716 0.67750 0.68455 0.68620 0.68862 0.69823 0.70291 0.70983 0.71507 0.72165 0.72319 0.72993 0.73533 0.73994 0.74715 0.74919 0.75379 0.75813 0.77006 0.78441 0.78564 0.79511 0.79804 0.81033 0.81944 0.83050 0.83837 0.84269 0.84547 0.85199 0.85753 0.86388 0.86591 0.86679 0.87033 0.87970 0.88808 0.89561 0.90441 0.91329 0.92239 0.92987 0.93803 0.95254 0.95798 0.96893 0.97332 0.97711 0.99608 1.00924 1.02288 1.02540 1.03529 1.05246 1.06466 1.06946 1.07887 1.08107 1.08807 1.10839 1.11561 1.12454 1.12880 1.13892 1.14960 1.16507 1.17930 1.18284 1.18393 1.19250 1.20256 1.20969 1.22364 1.23744 1.26702 1.27497 1.28823 1.29561 1.31138 1.32284 1.33052 1.34986 1.36546 1.37831 1.38975 1.39894 1.40766 1.41441 1.44787 1.46478 1.47703 1.48205 1.49261 1.49673 1.50513 1.51105 1.51971 1.52153 1.54064 1.54850 1.55820 1.57085 1.57668 1.58926 1.59777 1.60245 1.60866 1.62234 1.62616 1.63027 1.64698 1.66133 1.66238 1.66871 1.67650 1.68430 1.69180 1.69658 1.70794 1.72184 1.72943 1.73381 1.73882 1.74886 1.75673 1.76778 1.77475 1.77885 1.78694 1.79427 1.79766 1.80879 1.82396 1.83876 1.84968 1.85699 1.86125 1.87520 1.88811 1.90810 1.91008 1.92868 1.93484 1.93972 1.95290 1.95673 1.96829 1.97929 1.98640 2.00684 2.01641 2.03623 2.04301 2.05648 2.06616 2.07811 2.08682 2.10294 2.11689 2.12818 2.13505 2.14005 2.15120 2.18406 2.19111 2.19556 2.21079 2.25037 2.25098 2.26967 2.27622 2.28839 2.29717 2.30003 2.31850 2.32745 2.34111 2.36434 2.37876 2.39284 2.41898 2.42813 2.44787 2.45090 2.45624 2.46254 2.46978 2.49159 2.51114 2.52788 2.53459 2.54045 2.55074 2.55222 2.55839 2.56330 2.58314 2.59126 2.60484 2.61913 2.62800 2.63160 2.63875 2.64617 2.65820 2.66974 2.68852 2.69309 2.70564 2.71384 2.72667 2.73661 2.74816 2.75515 2.76826 2.77416 2.77652 2.79052 2.80089 2.80665 2.81154 2.82528 2.83461 2.84541 2.86026 2.86638 2.89181 2.89957 2.91236 2.92002 2.93320 2.93658 2.93865 2.96853 3.00175 3.00792 3.03517 3.04831 3.07324 3.08512 3.08674 3.10560 3.12179 3.13735 3.17223 3.18937 3.19859 3.20642 3.22709 3.24523 3.25679 3.27391 3.31042 3.32738 3.35790 3.38484 3.39253 3.45311 3.50584 3.55527 3.58344 3.61403 3.64448 3.66008 3.70981 3.73237 3.79172 3.79626 3.80539 3.81444 3.81936 3.82809 3.84495 3.86045 3.87030 3.92724 3.93402 3.96055 3.99092 4.01139 4.04200 4.14508 4.16507 4.19157 4.22036 4.26993 4.29036 4.29701 4.35842 4.47524 4.66615 4.80306 4.84474 5.06808 5.13600 5.15258 5.42791 5.46001 5.47258 5.68106 5.84411 9.77309 23.58478 23.78163 23.79893 23.82354 23.91447 23.92379 23.94446 23.96301 23.98974 23.99877 24.01272 24.03711 24.09523 24.17375 25.82884 26.10997 26.58461 35.48875 35.52964 35.67667 49.95555 49.99246 215.76390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.342157 -0.392045 0.145886 0.231157 -0.130359 -0.261541 0.578483 -0.125000 -0.968162 -0.577990 -0.648993 -0.542049 0.038360 -0.682208 -0.013543 -0.060550 0.041420 -0.453290 -0.552911 0.753373 0.193169 0.212487 0.161373 0.153082 0.162235 0.162904 0.162135 0.153545 0.156235 0.155712 0.151587 0.341193 0.201178 0.186698 0.176046 0.173305 0.186948 0.187972 -0.00000 1.4323 -1.3047 4.5890 4.9813 -144.6019 -139.5606 -120.6368 0.1076 9.5420 -3.4691 -9.6688 -4.6275 14.2962 0.1076 9.5420 -3.4691 73.4783 -58.4894 5.6934 12.8267 11.4223 13.7786 -22.7581 6.7599 -35.4937 -25.6880 -7080.5093 -2906.3169 -767.5923 12.3527 92.2393 -14.0000 -209.1814 1.3396 28.1462 -1524.1890 -1195.4707 -564.7189 -4.6234 -42.5442 29.6561 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-09-08T00:00:00.000 0 Wavefunction triadimenol_RS CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5328407 RMSD=4.635e-09 Dipole=0.6107954,-0.3615172,1.8267369 Quadrupole=-6.9478282,-3.7039986,10.6518268,0.4537656,7.4566475,-1.3020148 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.4304405478 -0.7640235556 0.3846738154 0 3.0038575852 -0.2118557075 -1.4633340468 0 0.3851139474 -0.3698909859 -0.609010967 0 1.2703781388 1.7059341735 0.0596144255 0 1.6562366597 2.2858050544 -1.1141319772 0 1.0026565982 3.8587321884 0.3694668956 0 3.00836501 -1.7315616848 0.4378407981 0 2.7278684975 -0.2891841577 -0.0621651029 0 1.3183751022 0.2527964887 0.2497876546 0 2.7613882201 -1.80927341 1.9555875123 0 2.1497511083 -2.7887076547 -0.2774954222 0 4.4980860502 -2.0256106457 0.169713311 0 0.886376267 2.6609337026 0.9251999753 0 -0.9567856063 -0.4050510318 -0.2942500384 0 1.4771221396 3.571771666 -0.8752727364 0 -1.5100971328 0.0250105838 0.9114976712 0 -1.7750013185 -0.9424867347 -1.2916407656 0 -2.886111671 -0.08867748 1.1169549522 0 -3.1442033914 -1.0569370468 -1.0884524898 0 -3.6873975001 -0.6255628686 0.1193160233 0 3.4117287714 0.3728578993 0.484960375 0 1.0915942294 0.0854276646 1.3005390368 0 3.300081389 -1.0195127417 2.4888783917 0 1.700009201 -1.7313294948 2.2059358326 0 3.1148585649 -2.7721158186 2.3341780296 0 2.2622074035 -2.7258160219 -1.3622065389 0 1.0910084646 -2.6802951588 -0.0366790052 0 2.4682554404 -3.7867613896 0.0379137283 0 4.7233838297 -2.0141996031 -0.8985485487 0 4.7562923779 -3.0142260521 0.5593083716 0 5.1395753654 -1.2885726295 0.663405634 0 2.7901135844 0.6900762182 -1.7542056348 0 0.5420156541 2.4405436484 1.9231613411 0 1.6943011314 4.3236427322 -1.6176766564 0 -0.9049640692 0.4417458678 1.703200382 0 -1.3269267559 -1.2708641112 -2.2214594706 0 -3.3182380584 0.2436110534 2.052162463 0 -3.7770796411 -1.4751501527 -1.860688251 Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4304,-.764,.3847;3.0039,-.2119,-1.4633;.3851,-.3699,-.609;1.2704,1.7059,.0596;1.6562,2.2858,-1.1141;1.0027,3.8587,.3695;3.0084,-1.7316,.4378;2.7279,-.2892,-.0622;1.3184,.2528,.2498;2.7614,-1.8093,1.9556;2.1498,-2.7887,-.2775;4.4981,-2.0256,.1697;.8864,2.6609,.9252;-.9568,-.4051,-.2943;1.4771,3.5718,-.8753;-1.5101,.025,.9115;-1.775,-.9425,-1.2916;-2.8861,-.0887,1.117;-3.1442,-1.0569,-1.0885;-3.6874,-.6256,.1193;3.4117,.3729,.485;1.0916,.0854,1.3005;3.3001,-1.0195,2.4889;1.7,-1.7313,2.2059;3.1149,-2.7721,2.3342;2.2622,-2.7258,-1.3622;1.091,-2.6803,-.0367;2.4683,-3.7868,.0379;4.7234,-2.0142,-.8985;4.7563,-3.0142,.5593;5.1396,-1.2886,.6634;2.7901,.6901,-1.7542;.542,2.4405,1.9232;1.6943,4.3236,-1.6177;-.905,.4417,1.7032;-1.3269,-1.2709,-2.2215;-3.3182,.2436,2.0522;-3.7771,-1.4751,-1.8607; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RS/water/CONF26/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 triadimenol_RS CONF26 water 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1714.4702756860 38 38 38 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 -0.0433316524 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.652018 0.000000 5.912988 2.759105 0.000000 7.148939 3.000373 2.353679 0.000000 7.859317 2.859429 2.987243 1.364851 0.000000 7.921795 4.892203 4.384066 2.191397 2.258834 0.000000 8.494257 2.433925 3.135521 3.870405 4.513990 5.939607 0.000000 8.184323 1.430183 2.407084 2.473784 2.980872 4.513078 1.552140 0.000000 6.826319 2.447762 1.412888 1.466315 2.471346 3.621709 2.613256 1.541989 0.000000 8.406330 3.781476 3.780961 4.263157 5.235858 6.142899 1.539673 2.526484 3.040423 0.000000 7.873825 2.962411 3.012395 4.592248 5.166643 6.776639 1.538337 2.574530 3.196867 2.513971 0.000000 10.010667 2.861690 4.501595 4.935043 5.320965 6.847147 1.541955 2.490505 3.912558 2.500454 2.509380 0.000000 7.205878 4.294385 3.433798 1.344887 2.211850 1.325550 4.902486 3.615132 2.538096 4.955817 5.721991 5.964806 0.000000 4.539095 4.134099 1.378769 3.088970 3.839375 4.739175 4.244762 3.693774 2.430040 4.567103 3.915695 5.709387 3.779493 0.000000 8.252333 4.122205 4.098790 2.097166 1.320169 1.362659 5.674004 4.139141 3.508070 6.214399 6.423820 6.445844 2.102453 4.698576 0.000000 4.033511 5.106047 2.461650 3.358906 4.386347 4.615750 4.870975 4.359712 2.913761 4.764484 4.767096 6.391679 3.562494 1.394609 4.969461 0.000000 4.025434 4.837437 2.336653 4.256097 4.714528 5.790196 5.147265 4.713200 3.657004 5.645763 4.454291 6.531488 4.998195 1.397534 5.579265 2.420753 0.000000 2.732387 6.431547 3.709307 4.649194 5.590067 5.591359 6.156713 5.739974 4.306541 5.963054 5.881715 7.692552 4.672130 2.411201 6.033711 1.395906 2.786555 0.000000 2.735467 6.217182 3.627393 5.332921 5.849685 6.594375 6.374856 6.010319 4.839514 6.686419 5.628733 7.805504 5.841484 2.416715 6.544237 2.800128 1.388920 2.422387 0.000000 1.768555 6.888311 4.145018 5.478958 6.209016 6.493696 6.793963 6.426642 5.083925 6.808811 6.237705 8.304506 5.689456 2.770542 6.728974 2.406540 2.397603 1.387656 1.392784 0.000000 8.915521 2.074633 3.302854 2.558006 3.049298 4.238902 2.143246 1.097866 2.109941 2.710606 3.488470 2.651830 3.436060 4.505134 3.978189 4.952505 5.638139 6.346277 6.892038 7.178310 0.000000 6.640581 3.374037 2.086339 2.048877 3.315285 3.887497 2.778436 2.162103 1.087897 2.609060 3.445365 4.164065 2.610790 2.641928 4.127637 2.631312 3.999172 3.985745 4.995424 4.973888 2.476047 0.000000 8.984151 4.044755 4.303018 4.177210 5.158395 5.793733 2.190632 2.714522 3.249532 1.094674 3.479387 2.797494 4.670840 5.122917 5.976670 5.168847 6.328880 6.404499 7.370719 7.388835 2.442713 2.740522 0.000000 7.422667 4.179996 3.392107 4.075053 5.211731 5.925176 2.199535 2.877596 2.812280 1.093286 2.736375 3.473044 4.646962 3.881817 6.137296 3.881376 4.993097 4.991662 5.896965 5.882249 3.212374 2.119084 1.773970 0.000000 8.991949 4.581305 4.678093 5.350577 6.292931 7.231157 2.165684 3.472344 4.089270 1.093315 2.784339 2.674976 6.038988 5.393507 7.295729 5.589110 6.356480 6.685366 7.337036 7.468868 3.660409 3.650693 1.769140 1.761102 0.000000 8.128779 2.623027 3.105023 4.758751 5.054215 6.923975 2.187570 2.800736 3.515889 3.478073 1.092337 2.799325 6.011839 4.109550 6.364988 5.192982 4.414102 6.293324 5.664749 6.481032 3.786186 4.045200 4.338146 3.746560 3.793734 0.000000 6.810208 3.433297 2.482704 4.390951 5.112978 6.552224 2.191237 2.897822 2.955805 2.741892 1.091184 3.475541 5.431005 3.071895 6.319863 3.870849 3.578955 4.885165 4.656022 5.203789 3.870348 3.072031 3.743881 2.510127 3.118551 1.769407 0.000000 8.464431 3.914149 4.053763 5.621840 6.233991 7.791757 2.162292 3.508627 4.205371 2.770173 1.094093 2.690583 6.697939 4.824645 7.480927 5.578534 5.278526 6.596166 6.341950 6.920395 4.288639 4.299217 3.789040 3.084692 2.592379 1.768728 1.768231 0.000000 10.310662 2.554251 4.648459 5.165338 5.286200 7.067036 2.192512 2.767182 4.248768 3.469512 2.758470 1.091821 6.317085 5.934548 6.460792 6.803744 6.597886 8.103969 7.927884 8.585197 3.054927 4.736488 3.806554 4.342653 3.689487 2.603606 3.792183 3.017373 0.000000 10.433764 3.874970 5.240675 5.889075 6.364046 7.833478 2.171459 3.453489 4.752738 2.716827 2.746845 1.093533 6.878776 6.338424 7.495755 6.973423 7.097599 8.202204 8.304452 8.786080 3.644958 4.856675 3.134114 3.701091 2.429626 3.161623 3.728407 2.470582 1.768186 0.000000 10.586694 3.200567 5.006788 4.929739 5.298062 6.610238 2.188419 2.709531 4.141071 2.756200 3.474874 1.094745 5.810064 6.234046 6.277264 6.782713 7.193980 8.127552 8.470162 8.868544 2.403674 4.322033 2.605472 3.795530 3.015271 3.801055 4.337961 3.710544 1.771850 1.770769 0.000000 8.617814 0.971480 2.866884 2.575171 2.059544 4.212525 3.273688 1.955972 2.524523 4.473269 3.833102 3.740801 3.832455 4.167737 3.286432 5.102950 4.870267 6.408553 6.221849 6.870163 2.345399 3.547116 4.602882 4.768045 5.367226 3.478601 4.146837 4.832945 3.432607 4.789578 3.908947 0.000000 6.950283 4.956232 3.786167 2.131424 3.238917 2.153466 5.069075 4.021304 2.861669 4.794540 5.896844 6.218650 1.078463 3.906498 3.159958 3.327075 5.210414 4.335780 5.906810 5.526554 3.818246 2.497252 4.460824 4.338829 5.827544 6.359558 5.510477 6.785565 6.729831 7.026716 6.052342 4.652000 0.000000 8.980852 4.723294 4.976006 3.137740 2.099473 2.154821 6.528202 4.976550 4.494500 7.177712 7.251831 7.167216 3.143814 5.580346 1.078722 5.928164 6.314624 6.922930 7.255470 7.514949 4.793677 5.180898 6.927600 7.161196 8.245297 7.076910 7.205461 8.313762 7.061213 8.243747 6.969233 3.797664 4.172692 0.000000 4.865422 5.072773 2.769364 3.005272 4.230563 4.134448 4.651725 4.104662 2.662958 4.309632 4.867265 6.134524 2.956176 2.170152 4.703182 1.080115 3.412058 2.133068 3.879893 3.374874 4.485832 2.067690 4.520506 3.429415 5.185172 5.427812 4.093681 5.659688 6.669263 6.730680 6.372726 5.066451 2.477363 5.731800 0.000000 4.887499 4.522383 2.518497 4.561866 4.772351 6.201017 5.106748 4.697618 3.927623 5.869576 4.262644 6.341776 5.500837 2.144941 5.755522 3.395330 1.083128 3.869578 2.152200 3.386365 5.699244 4.482549 6.607546 5.382954 6.537358 3.966999 3.550517 5.083101 6.237700 6.912130 7.080848 4.584063 5.869018 6.386774 4.302794 0.000000 2.873542 7.248107 4.601418 5.211913 6.240303 5.879685 6.821528 6.427259 4.974618 6.417594 6.672418 8.353916 4.979184 3.391588 6.530085 2.149017 3.869034 1.082480 3.403700 2.151194 6.911243 4.476224 6.751915 5.395076 7.110476 7.184482 5.688052 7.333799 8.858447 8.834034 8.706942 7.211084 4.443502 7.432357 2.446410 4.952050 0.000000 2.877665 6.909046 4.484657 6.267670 6.650042 7.501318 7.168768 6.852412 5.779582 7.578071 6.273696 8.538378 6.827605 3.398956 7.351809 3.882616 2.148456 3.403306 1.082489 2.156446 7.784354 6.011052 8.319408 6.826534 8.171771 6.187539 5.336447 6.924770 8.571707 9.002421 9.268905 6.915748 6.950163 7.976281 4.962342 2.484982 4.298264 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5868,-.5338,.2206;2.8949,-.1446,-1.443;.2566,-.2723,-.6457;1.1982,1.7178,.1865;1.6256,2.3669,-.9355;.9972,3.8507,.6475;2.8122,-1.7966,.3425;2.5899,-.313,-.0559;1.1938,.2539,.2713;2.534,-1.9748,1.8463;1.9323,-2.7688,-.4618;4.296,-2.1223,.0783;.8302,2.6207,1.1127;-1.0915,-.2832,-.3565;1.4853,3.6378,-.6068;-1.6528,.0779,.868;-1.9082,-.7185,-1.4037;-3.0355,-.0022,1.0419;-3.2841,-.7994,-1.232;-3.8353,-.4375,-.0052;3.2851,.2836,.5491;.9416,.0193,1.3032;3.0887,-1.2448,2.4444;1.4713,-1.8781,2.0841;2.8477,-2.9742,2.1597;2.0674,-2.6319,-1.5371;.8734,-2.6412,-.2312;2.211,-3.7975,-.2146;4.5418,-2.0418,-.9824;4.5134,-3.1449,.3993;4.9525,-1.4456,.6348;2.7171,.7829,-1.671;.4597,2.3412,2.0862;1.7417,4.4332,-1.2889;-1.0492,.4151,1.6978;-1.4539,-.9944,-2.3474;-3.4739,.2767,1.9915;-3.9159,-1.1386,-2.0429; 0.4381687 0.1830750 0.1469475 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= 556 RedAO= T EigKep= 1.55D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.72D-07 NBFU= 554 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= 571 571 571 571 571 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53284074095 -1319.53284074 1 1.314787101764e+03 -6.523218608949e+03 2.174463374932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349603 LenY= 6605017251 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 4.8748 254.33 0.0300 0.000 77 81 0.24177 78 79 0.65415 -1319.35369332 2 Singlet-A 5.2382 236.69 0.0020 0.000 78 80 0.67794 78 81 0.18585 3 Singlet-A 5.5191 224.64 0.2566 0.000 77 79 -0.23661 78 80 -0.16658 78 81 0.63462 4 Singlet-A 5.6593 219.08 0.0007 0.000 78 82 0.50739 78 83 -0.44293 78 84 0.15754 5 Singlet-A 5.8809 210.82 0.0037 0.000 78 82 0.41990 78 83 0.53333 78 84 0.16428 6 Singlet-A 6.2551 198.21 0.0170 0.000 77 80 0.64655 78 84 0.22808 7 Singlet-A 6.2708 197.72 0.0004 0.000 77 80 -0.24051 78 82 -0.21534 78 84 0.59397 78 88 -0.11335 8 Singlet-A 6.3212 196.14 0.0108 0.000 73 80 0.19412 74 80 0.61836 74 81 0.19498 9 Singlet-A 6.3454 195.39 0.1534 0.000 75 79 0.11128 76 79 0.58443 77 79 -0.32585 10 Singlet-A 6.3762 194.45 0.0036 0.000 78 85 0.65463 78 87 -0.14229 PT41711.600S Wed Sep 8 05:57:53 2021 -101.55803 -19.17211 -19.12698 -14.41266 -14.35630 -14.32189 -10.28735 -10.25175 -10.25106 -10.23832 -10.23360 -10.23354 -10.19247 -10.19200 -10.18823 -10.18584 -10.18552 -10.15233 -10.14915 -10.14720 -9.47257 -7.23700 -7.22748 -7.22721 -1.10988 -1.08142 -1.03033 -0.91926 -0.89706 -0.86255 -0.84295 -0.82064 -0.77224 -0.76504 -0.72412 -0.68152 -0.68042 -0.66605 -0.64853 -0.63861 -0.62214 -0.59709 -0.56925 -0.55117 -0.53958 -0.52322 -0.49636 -0.49351 -0.48428 -0.47807 -0.46426 -0.45404 -0.44606 -0.43632 -0.43555 -0.42478 -0.42269 -0.41561 -0.40037 -0.38937 -0.38779 -0.38095 -0.37553 -0.37088 -0.36087 -0.35881 -0.35097 -0.33027 -0.32613 -0.32474 -0.32213 -0.31617 -0.30748 -0.30363 -0.28985 -0.28654 -0.27353 -0.23812 -0.03056 -0.02125 -0.01826 0.00292 0.00714 0.01308 0.01882 0.02075 0.02375 0.03365 0.03739 0.04057 0.04278 0.04349 0.04709 0.05462 0.05923 0.06286 0.06409 0.06817 0.07152 0.07788 0.07942 0.08338 0.08731 0.09049 0.09391 0.09643 0.10160 0.10593 0.11060 0.11324 0.11709 0.12168 0.12662 0.12951 0.13156 0.13218 0.13611 0.13916 0.14257 0.14568 0.14851 0.15066 0.15613 0.15820 0.16042 0.16685 0.17306 0.17804 0.17979 0.18072 0.18205 0.18826 0.19224 0.19700 0.19750 0.20149 0.20372 0.20525 0.20835 0.21001 0.21337 0.21473 0.21635 0.22113 0.22172 0.22522 0.22720 0.23215 0.23538 0.24065 0.24158 0.24439 0.24728 0.25170 0.25345 0.25729 0.25878 0.26042 0.26191 0.26801 0.27000 0.27198 0.27477 0.28163 0.28531 0.29135 0.29490 0.29608 0.30118 0.30421 0.31080 0.31348 0.31443 0.32071 0.32516 0.33108 0.33462 0.33503 0.33780 0.34815 0.34992 0.35312 0.35908 0.36526 0.37644 0.38311 0.39703 0.39844 0.40411 0.41538 0.41899 0.42578 0.43335 0.43850 0.44615 0.45182 0.45824 0.46461 0.47198 0.47492 0.48308 0.49188 0.49627 0.50915 0.51036 0.51775 0.52619 0.53217 0.54101 0.54926 0.55456 0.56456 0.57228 0.57700 0.58562 0.59505 0.59571 0.59873 0.60626 0.61123 0.61707 0.62279 0.63145 0.63911 0.64583 0.64658 0.65428 0.66111 0.66498 0.66716 0.67750 0.68455 0.68620 0.68862 0.69823 0.70291 0.70983 0.71507 0.72165 0.72319 0.72993 0.73533 0.73994 0.74715 0.74919 0.75379 0.75813 0.77006 0.78441 0.78564 0.79511 0.79804 0.81033 0.81944 0.83050 0.83837 0.84269 0.84547 0.85199 0.85753 0.86388 0.86591 0.86679 0.87033 0.87970 0.88808 0.89561 0.90441 0.91329 0.92239 0.92987 0.93803 0.95254 0.95798 0.96893 0.97332 0.97711 0.99608 1.00924 1.02288 1.02540 1.03529 1.05246 1.06466 1.06946 1.07887 1.08107 1.08807 1.10839 1.11561 1.12454 1.12880 1.13892 1.14960 1.16507 1.17930 1.18284 1.18393 1.19250 1.20256 1.20969 1.22364 1.23744 1.26702 1.27497 1.28823 1.29561 1.31138 1.32284 1.33052 1.34986 1.36546 1.37831 1.38975 1.39894 1.40766 1.41441 1.44787 1.46478 1.47703 1.48205 1.49261 1.49673 1.50513 1.51105 1.51971 1.52153 1.54064 1.54850 1.55820 1.57085 1.57668 1.58926 1.59777 1.60245 1.60866 1.62234 1.62616 1.63027 1.64698 1.66133 1.66238 1.66871 1.67650 1.68430 1.69180 1.69658 1.70794 1.72184 1.72943 1.73381 1.73882 1.74886 1.75673 1.76778 1.77475 1.77885 1.78694 1.79427 1.79766 1.80879 1.82396 1.83876 1.84968 1.85699 1.86125 1.87520 1.88811 1.90810 1.91008 1.92868 1.93484 1.93972 1.95290 1.95673 1.96829 1.97929 1.98640 2.00684 2.01641 2.03623 2.04301 2.05648 2.06616 2.07811 2.08682 2.10294 2.11689 2.12818 2.13505 2.14005 2.15120 2.18406 2.19111 2.19556 2.21079 2.25037 2.25098 2.26967 2.27622 2.28839 2.29717 2.30003 2.31850 2.32745 2.34111 2.36434 2.37876 2.39284 2.41898 2.42813 2.44787 2.45090 2.45624 2.46254 2.46978 2.49159 2.51114 2.52788 2.53459 2.54045 2.55074 2.55222 2.55839 2.56330 2.58314 2.59126 2.60484 2.61913 2.62800 2.63160 2.63875 2.64617 2.65820 2.66974 2.68852 2.69309 2.70564 2.71384 2.72667 2.73661 2.74816 2.75515 2.76826 2.77416 2.77652 2.79052 2.80089 2.80665 2.81154 2.82528 2.83461 2.84541 2.86026 2.86638 2.89181 2.89957 2.91236 2.92002 2.93320 2.93658 2.93865 2.96853 3.00175 3.00792 3.03517 3.04831 3.07324 3.08512 3.08674 3.10560 3.12179 3.13735 3.17223 3.18937 3.19859 3.20642 3.22709 3.24523 3.25679 3.27391 3.31042 3.32738 3.35790 3.38484 3.39253 3.45311 3.50584 3.55527 3.58344 3.61403 3.64448 3.66008 3.70981 3.73237 3.79172 3.79626 3.80539 3.81444 3.81936 3.82809 3.84495 3.86045 3.87030 3.92724 3.93402 3.96055 3.99092 4.01139 4.04200 4.14508 4.16507 4.19157 4.22036 4.26993 4.29036 4.29701 4.35842 4.47524 4.66615 4.80306 4.84474 5.06808 5.13600 5.15258 5.42791 5.46001 5.47258 5.68106 5.84411 9.77309 23.58478 23.78163 23.79893 23.82354 23.91447 23.92379 23.94446 23.96301 23.98974 23.99877 24.01272 24.03711 24.09523 24.17375 25.82884 26.10997 26.58461 35.48875 35.52964 35.67667 49.95555 49.99246 215.76390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.342157 -0.392045 0.145886 0.231157 -0.130359 -0.261541 0.578483 -0.125000 -0.968162 -0.577990 -0.648993 -0.542049 0.038360 -0.682208 -0.013543 -0.060550 0.041420 -0.453290 -0.552911 0.753373 0.193169 0.212487 0.161373 0.153082 0.162235 0.162904 0.162135 0.153545 0.156235 0.155712 0.151587 0.341193 0.201178 0.186698 0.176046 0.173305 0.186948 0.187972 -0.00000 1.4323 -1.3047 4.5890 4.9813 -144.6019 -139.5606 -120.6368 0.1076 9.5420 -3.4691 -9.6688 -4.6275 14.2962 0.1076 9.5420 -3.4691 73.4783 -58.4894 5.6934 12.8267 11.4223 13.7786 -22.7581 6.7599 -35.4937 -25.6880 -7080.5093 -2906.3169 -767.5923 12.3527 92.2393 -14.0000 -209.1814 1.3396 28.1462 -1524.1890 -1195.4707 -564.7189 -4.6234 -42.5442 29.6561 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-09-08T00:00:00.000 0 Electronic spectrum triadimenol_RS CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5328407 RMSD=4.481e-09 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.4304405478 -0.7640235556 0.3846738154 0 3.0038575852 -0.2118557075 -1.4633340468 0 0.3851139474 -0.3698909859 -0.609010967 0 1.2703781388 1.7059341735 0.0596144255 0 1.6562366597 2.2858050544 -1.1141319772 0 1.0026565982 3.8587321884 0.3694668956 0 3.00836501 -1.7315616848 0.4378407981 0 2.7278684975 -0.2891841577 -0.0621651029 0 1.3183751022 0.2527964887 0.2497876546 0 2.7613882201 -1.80927341 1.9555875123 0 2.1497511083 -2.7887076547 -0.2774954222 0 4.4980860502 -2.0256106457 0.169713311 0 0.886376267 2.6609337026 0.9251999753 0 -0.9567856063 -0.4050510318 -0.2942500384 0 1.4771221396 3.571771666 -0.8752727364 0 -1.5100971328 0.0250105838 0.9114976712 0 -1.7750013185 -0.9424867347 -1.2916407656 0 -2.886111671 -0.08867748 1.1169549522 0 -3.1442033914 -1.0569370468 -1.0884524898 0 -3.6873975001 -0.6255628686 0.1193160233 0 3.4117287714 0.3728578993 0.484960375 0 1.0915942294 0.0854276646 1.3005390368 0 3.300081389 -1.0195127417 2.4888783917 0 1.700009201 -1.7313294948 2.2059358326 0 3.1148585649 -2.7721158186 2.3341780296 0 2.2622074035 -2.7258160219 -1.3622065389 0 1.0910084646 -2.6802951588 -0.0366790052 0 2.4682554404 -3.7867613896 0.0379137283 0 4.7233838297 -2.0141996031 -0.8985485487 0 4.7562923779 -3.0142260521 0.5593083716 0 5.1395753654 -1.2885726295 0.663405634 0 2.7901135844 0.6900762182 -1.7542056348 0 0.5420156541 2.4405436484 1.9231613411 0 1.6943011314 4.3236427322 -1.6176766564 0 -0.9049640692 0.4417458678 1.703200382 0 -1.3269267559 -1.2708641112 -2.2214594706 0 -3.3182380584 0.2436110534 2.052162463 0 -3.7770796411 -1.4751501527 -1.860688251 Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4304,-.764,.3847;3.0039,-.2119,-1.4633;.3851,-.3699,-.609;1.2704,1.7059,.0596;1.6562,2.2858,-1.1141;1.0027,3.8587,.3695;3.0084,-1.7316,.4378;2.7279,-.2892,-.0622;1.3184,.2528,.2498;2.7614,-1.8093,1.9556;2.1498,-2.7887,-.2775;4.4981,-2.0256,.1697;.8864,2.6609,.9252;-.9568,-.4051,-.2943;1.4771,3.5718,-.8753;-1.5101,.025,.9115;-1.775,-.9425,-1.2916;-2.8861,-.0887,1.117;-3.1442,-1.0569,-1.0885;-3.6874,-.6256,.1193;3.4117,.3729,.485;1.0916,.0854,1.3005;3.3001,-1.0195,2.4889;1.7,-1.7313,2.2059;3.1149,-2.7721,2.3342;2.2622,-2.7258,-1.3622;1.091,-2.6803,-.0367;2.4683,-3.7868,.0379;4.7234,-2.0142,-.8985;4.7563,-3.0142,.5593;5.1396,-1.2886,.6634;2.7901,.6901,-1.7542;.542,2.4405,1.9232;1.6943,4.3236,-1.6177;-.905,.4417,1.7032;-1.3269,-1.2709,-2.2215;-3.3182,.2436,2.0522;-3.7771,-1.4751,-1.8607; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RS/water/CONF26/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triadimenol_RS CONF26 water 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1070 A 950 A 950 1375 1070 78 78 1714.4702756860 38 38 38 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 -0.0433316524 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.652018 0.000000 5.912988 2.759105 0.000000 7.148939 3.000373 2.353679 0.000000 7.859317 2.859429 2.987243 1.364851 0.000000 7.921795 4.892203 4.384066 2.191397 2.258834 0.000000 8.494257 2.433925 3.135521 3.870405 4.513990 5.939607 0.000000 8.184323 1.430183 2.407084 2.473784 2.980872 4.513078 1.552140 0.000000 6.826319 2.447762 1.412888 1.466315 2.471346 3.621709 2.613256 1.541989 0.000000 8.406330 3.781476 3.780961 4.263157 5.235858 6.142899 1.539673 2.526484 3.040423 0.000000 7.873825 2.962411 3.012395 4.592248 5.166643 6.776639 1.538337 2.574530 3.196867 2.513971 0.000000 10.010667 2.861690 4.501595 4.935043 5.320965 6.847147 1.541955 2.490505 3.912558 2.500454 2.509380 0.000000 7.205878 4.294385 3.433798 1.344887 2.211850 1.325550 4.902486 3.615132 2.538096 4.955817 5.721991 5.964806 0.000000 4.539095 4.134099 1.378769 3.088970 3.839375 4.739175 4.244762 3.693774 2.430040 4.567103 3.915695 5.709387 3.779493 0.000000 8.252333 4.122205 4.098790 2.097166 1.320169 1.362659 5.674004 4.139141 3.508070 6.214399 6.423820 6.445844 2.102453 4.698576 0.000000 4.033511 5.106047 2.461650 3.358906 4.386347 4.615750 4.870975 4.359712 2.913761 4.764484 4.767096 6.391679 3.562494 1.394609 4.969461 0.000000 4.025434 4.837437 2.336653 4.256097 4.714528 5.790196 5.147265 4.713200 3.657004 5.645763 4.454291 6.531488 4.998195 1.397534 5.579265 2.420753 0.000000 2.732387 6.431547 3.709307 4.649194 5.590067 5.591359 6.156713 5.739974 4.306541 5.963054 5.881715 7.692552 4.672130 2.411201 6.033711 1.395906 2.786555 0.000000 2.735467 6.217182 3.627393 5.332921 5.849685 6.594375 6.374856 6.010319 4.839514 6.686419 5.628733 7.805504 5.841484 2.416715 6.544237 2.800128 1.388920 2.422387 0.000000 1.768555 6.888311 4.145018 5.478958 6.209016 6.493696 6.793963 6.426642 5.083925 6.808811 6.237705 8.304506 5.689456 2.770542 6.728974 2.406540 2.397603 1.387656 1.392784 0.000000 8.915521 2.074633 3.302854 2.558006 3.049298 4.238902 2.143246 1.097866 2.109941 2.710606 3.488470 2.651830 3.436060 4.505134 3.978189 4.952505 5.638139 6.346277 6.892038 7.178310 0.000000 6.640581 3.374037 2.086339 2.048877 3.315285 3.887497 2.778436 2.162103 1.087897 2.609060 3.445365 4.164065 2.610790 2.641928 4.127637 2.631312 3.999172 3.985745 4.995424 4.973888 2.476047 0.000000 8.984151 4.044755 4.303018 4.177210 5.158395 5.793733 2.190632 2.714522 3.249532 1.094674 3.479387 2.797494 4.670840 5.122917 5.976670 5.168847 6.328880 6.404499 7.370719 7.388835 2.442713 2.740522 0.000000 7.422667 4.179996 3.392107 4.075053 5.211731 5.925176 2.199535 2.877596 2.812280 1.093286 2.736375 3.473044 4.646962 3.881817 6.137296 3.881376 4.993097 4.991662 5.896965 5.882249 3.212374 2.119084 1.773970 0.000000 8.991949 4.581305 4.678093 5.350577 6.292931 7.231157 2.165684 3.472344 4.089270 1.093315 2.784339 2.674976 6.038988 5.393507 7.295729 5.589110 6.356480 6.685366 7.337036 7.468868 3.660409 3.650693 1.769140 1.761102 0.000000 8.128779 2.623027 3.105023 4.758751 5.054215 6.923975 2.187570 2.800736 3.515889 3.478073 1.092337 2.799325 6.011839 4.109550 6.364988 5.192982 4.414102 6.293324 5.664749 6.481032 3.786186 4.045200 4.338146 3.746560 3.793734 0.000000 6.810208 3.433297 2.482704 4.390951 5.112978 6.552224 2.191237 2.897822 2.955805 2.741892 1.091184 3.475541 5.431005 3.071895 6.319863 3.870849 3.578955 4.885165 4.656022 5.203789 3.870348 3.072031 3.743881 2.510127 3.118551 1.769407 0.000000 8.464431 3.914149 4.053763 5.621840 6.233991 7.791757 2.162292 3.508627 4.205371 2.770173 1.094093 2.690583 6.697939 4.824645 7.480927 5.578534 5.278526 6.596166 6.341950 6.920395 4.288639 4.299217 3.789040 3.084692 2.592379 1.768728 1.768231 0.000000 10.310662 2.554251 4.648459 5.165338 5.286200 7.067036 2.192512 2.767182 4.248768 3.469512 2.758470 1.091821 6.317085 5.934548 6.460792 6.803744 6.597886 8.103969 7.927884 8.585197 3.054927 4.736488 3.806554 4.342653 3.689487 2.603606 3.792183 3.017373 0.000000 10.433764 3.874970 5.240675 5.889075 6.364046 7.833478 2.171459 3.453489 4.752738 2.716827 2.746845 1.093533 6.878776 6.338424 7.495755 6.973423 7.097599 8.202204 8.304452 8.786080 3.644958 4.856675 3.134114 3.701091 2.429626 3.161623 3.728407 2.470582 1.768186 0.000000 10.586694 3.200567 5.006788 4.929739 5.298062 6.610238 2.188419 2.709531 4.141071 2.756200 3.474874 1.094745 5.810064 6.234046 6.277264 6.782713 7.193980 8.127552 8.470162 8.868544 2.403674 4.322033 2.605472 3.795530 3.015271 3.801055 4.337961 3.710544 1.771850 1.770769 0.000000 8.617814 0.971480 2.866884 2.575171 2.059544 4.212525 3.273688 1.955972 2.524523 4.473269 3.833102 3.740801 3.832455 4.167737 3.286432 5.102950 4.870267 6.408553 6.221849 6.870163 2.345399 3.547116 4.602882 4.768045 5.367226 3.478601 4.146837 4.832945 3.432607 4.789578 3.908947 0.000000 6.950283 4.956232 3.786167 2.131424 3.238917 2.153466 5.069075 4.021304 2.861669 4.794540 5.896844 6.218650 1.078463 3.906498 3.159958 3.327075 5.210414 4.335780 5.906810 5.526554 3.818246 2.497252 4.460824 4.338829 5.827544 6.359558 5.510477 6.785565 6.729831 7.026716 6.052342 4.652000 0.000000 8.980852 4.723294 4.976006 3.137740 2.099473 2.154821 6.528202 4.976550 4.494500 7.177712 7.251831 7.167216 3.143814 5.580346 1.078722 5.928164 6.314624 6.922930 7.255470 7.514949 4.793677 5.180898 6.927600 7.161196 8.245297 7.076910 7.205461 8.313762 7.061213 8.243747 6.969233 3.797664 4.172692 0.000000 4.865422 5.072773 2.769364 3.005272 4.230563 4.134448 4.651725 4.104662 2.662958 4.309632 4.867265 6.134524 2.956176 2.170152 4.703182 1.080115 3.412058 2.133068 3.879893 3.374874 4.485832 2.067690 4.520506 3.429415 5.185172 5.427812 4.093681 5.659688 6.669263 6.730680 6.372726 5.066451 2.477363 5.731800 0.000000 4.887499 4.522383 2.518497 4.561866 4.772351 6.201017 5.106748 4.697618 3.927623 5.869576 4.262644 6.341776 5.500837 2.144941 5.755522 3.395330 1.083128 3.869578 2.152200 3.386365 5.699244 4.482549 6.607546 5.382954 6.537358 3.966999 3.550517 5.083101 6.237700 6.912130 7.080848 4.584063 5.869018 6.386774 4.302794 0.000000 2.873542 7.248107 4.601418 5.211913 6.240303 5.879685 6.821528 6.427259 4.974618 6.417594 6.672418 8.353916 4.979184 3.391588 6.530085 2.149017 3.869034 1.082480 3.403700 2.151194 6.911243 4.476224 6.751915 5.395076 7.110476 7.184482 5.688052 7.333799 8.858447 8.834034 8.706942 7.211084 4.443502 7.432357 2.446410 4.952050 0.000000 2.877665 6.909046 4.484657 6.267670 6.650042 7.501318 7.168768 6.852412 5.779582 7.578071 6.273696 8.538378 6.827605 3.398956 7.351809 3.882616 2.148456 3.403306 1.082489 2.156446 7.784354 6.011052 8.319408 6.826534 8.171771 6.187539 5.336447 6.924770 8.571707 9.002421 9.268905 6.915748 6.950163 7.976281 4.962342 2.484982 4.298264 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;1;4;5;6;2;3;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5868,-.5338,.2206;2.8949,-.1446,-1.443;.2566,-.2723,-.6457;1.1982,1.7178,.1865;1.6256,2.3669,-.9355;.9972,3.8507,.6475;2.8122,-1.7966,.3425;2.5899,-.313,-.0559;1.1938,.2539,.2713;2.534,-1.9748,1.8463;1.9323,-2.7688,-.4618;4.296,-2.1223,.0783;.8302,2.6207,1.1127;-1.0915,-.2832,-.3565;1.4853,3.6378,-.6068;-1.6528,.0779,.868;-1.9082,-.7185,-1.4037;-3.0355,-.0022,1.0419;-3.2841,-.7994,-1.232;-3.8353,-.4375,-.0052;3.2851,.2836,.5491;.9416,.0193,1.3032;3.0887,-1.2448,2.4444;1.4713,-1.8781,2.0841;2.8477,-2.9742,2.1597;2.0674,-2.6319,-1.5371;.8734,-2.6412,-.2312;2.211,-3.7975,-.2146;4.5418,-2.0418,-.9824;4.5134,-3.1449,.3993;4.9525,-1.4456,.6348;2.7171,.7829,-1.671;.4597,2.3412,2.0862;1.7417,4.4332,-1.2889;-1.0492,.4151,1.6978;-1.4539,-.9944,-2.3474;-3.4739,.2767,1.9915;-3.9159,-1.1386,-2.0429; 0.4381687 0.1830750 0.1469475 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= 950 RedAO= T EigKep= 1.07D-06 NBF= 950 NBsUse= 947 1.00D-06 EigRej= 9.79D-07 NBFU= 947 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= 1051 1051 1051 1051 1051 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53796665099 -1319.59472328068 -0.056756629692 -1319.59472791199 -0.000004631310 -1319.59502336065 -0.000295448664 -1319.59505641212 -0.000033051470 -1319.59505989368 -0.000003481558 -1319.59506025751 -0.000000363834 -1319.59506028677 -0.000000029253 -1319.59506029105 -0.000000004280 -1319.59506029156 -0.000000000512 -1319.59506029136 0.000000000200 -1319.59506029152 -0.000000000165 -1319.59506029 12 1.314507229373e+03 -6.523308738633e+03 2.174771157457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603712015 LenY= 6602566045 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. PT40548.800S Wed Sep 8 06:40:26 2021 -101.55589 -19.17116 -19.12657 -14.41069 -14.35448 -14.32033 -10.28414 -10.24905 -10.24874 -10.23610 -10.23148 -10.23123 -10.19059 -10.19016 -10.18631 -10.18468 -10.18363 -10.15106 -10.14800 -10.14611 -9.47057 -7.23429 -7.22585 -7.22558 -1.10571 -1.07731 -1.02769 -0.91569 -0.89401 -0.85919 -0.84023 -0.81939 -0.76989 -0.76261 -0.72192 -0.68088 -0.67989 -0.66390 -0.64572 -0.63618 -0.61985 -0.59496 -0.56693 -0.54914 -0.53814 -0.52141 -0.49443 -0.49135 -0.48253 -0.47651 -0.46285 -0.45272 -0.44433 -0.43447 -0.43396 -0.42393 -0.42214 -0.41488 -0.39898 -0.38871 -0.38621 -0.37988 -0.37497 -0.37050 -0.35989 -0.35831 -0.34987 -0.32953 -0.32560 -0.32430 -0.32116 -0.31533 -0.30643 -0.30247 -0.28913 -0.28537 -0.27297 -0.23730 -0.03094 -0.02056 -0.01842 0.00108 0.00596 0.01191 0.01804 0.01953 0.02309 0.03335 0.03581 0.03891 0.04118 0.04232 0.04621 0.05348 0.05753 0.06118 0.06288 0.06646 0.07005 0.07611 0.07803 0.08220 0.08599 0.08844 0.09227 0.09491 0.09979 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0.56030 0.56259 0.56505 0.56568 0.57415 0.57640 0.58011 0.58168 0.58869 0.58900 0.59408 0.59503 0.59728 0.60051 0.60469 0.60716 0.61303 0.61438 0.62064 0.62292 0.62805 0.63133 0.63322 0.64066 0.64496 0.64904 0.65057 0.66208 0.66566 0.66973 0.67064 0.68612 0.68949 0.69228 0.69934 0.70395 0.71001 0.71485 0.71663 0.72192 0.72386 0.73034 0.73302 0.73955 0.74388 0.74803 0.75277 0.75576 0.76253 0.76608 0.76945 0.77748 0.77984 0.78707 0.78958 0.79432 0.79692 0.80167 0.80881 0.81332 0.81439 0.82331 0.82791 0.83665 0.83886 0.84809 0.85459 0.85632 0.86249 0.86738 0.87184 0.88055 0.88595 0.88670 0.88997 0.90410 0.90895 0.91114 0.91988 0.93536 0.93646 0.94256 0.95010 0.95365 0.96224 0.97317 0.98277 0.98491 0.99103 1.00228 1.01247 1.01764 1.01963 1.03013 1.03593 1.04042 1.04759 1.05383 1.05839 1.06295 1.06642 1.07259 1.07660 1.08554 1.08940 1.09351 1.09856 1.10274 1.10532 1.12038 1.12613 1.12674 1.13022 1.13785 1.14208 1.14665 1.15152 1.15418 1.15615 1.16519 1.16902 1.17519 1.18183 1.18454 1.18557 1.19177 1.19421 1.20090 1.20570 1.20916 1.21436 1.22084 1.22364 1.23290 1.23917 1.24218 1.25022 1.25342 1.26041 1.26687 1.27132 1.27618 1.27835 1.28204 1.28500 1.29052 1.29302 1.29641 1.30515 1.30795 1.31221 1.31876 1.32514 1.32731 1.33455 1.33828 1.34175 1.34642 1.34988 1.35547 1.36044 1.37097 1.37522 1.38880 1.39370 1.40213 1.40816 1.41536 1.41732 1.42299 1.43133 1.43331 1.44362 1.44933 1.45501 1.46018 1.47112 1.47229 1.48221 1.48815 1.49366 1.50253 1.50406 1.50572 1.51581 1.52114 1.53382 1.53698 1.53813 1.54288 1.55727 1.56035 1.56532 1.57100 1.57466 1.58085 1.59018 1.59274 1.59526 1.60187 1.62035 1.63449 1.63916 1.64165 1.65040 1.66035 1.66701 1.67062 1.68140 1.68716 1.70031 1.70876 1.71746 1.72008 1.73001 1.73561 1.74790 1.76847 1.77863 1.78010 1.78661 1.79793 1.79941 1.82785 1.84067 1.84515 1.85360 1.85881 1.86339 1.87467 1.88465 1.89057 1.89900 1.90986 1.92395 1.92638 1.93314 1.93863 1.94633 1.95798 1.96279 1.98272 2.00532 2.01265 2.01912 2.02391 2.03107 2.03279 2.04037 2.04334 2.05579 2.07150 2.08625 2.08994 2.10610 2.11016 2.12057 2.12989 2.13645 2.13758 2.14232 2.14578 2.15489 2.16834 2.17570 2.18319 2.18819 2.19096 2.20582 2.21171 2.22480 2.22560 2.24058 2.25278 2.27154 2.27836 2.27990 2.30085 2.31067 2.33406 2.35255 2.36430 2.37358 2.37602 2.38773 2.39460 2.40051 2.41310 2.42386 2.43773 2.44296 2.45601 2.47369 2.47793 2.49962 2.51574 2.52473 2.53814 2.55441 2.55909 2.57221 2.59092 2.60891 2.62836 2.63616 2.64732 2.65551 2.67281 2.68252 2.70719 2.72856 2.75313 2.76398 2.77126 2.79608 2.79909 2.80580 2.81583 2.82128 2.82698 2.83750 2.84214 2.84954 2.85595 2.86667 2.86752 2.87902 2.88708 2.88832 2.89344 2.90494 2.91506 2.92473 2.93329 2.93531 2.94300 2.94328 2.95988 2.96228 2.97416 2.98100 2.98387 2.99311 3.00500 3.01485 3.02359 3.02602 3.04149 3.05296 3.06074 3.06799 3.07029 3.09076 3.09732 3.10565 3.11737 3.12882 3.14007 3.14257 3.15182 3.15761 3.16766 3.17664 3.18414 3.19022 3.19760 3.20964 3.21281 3.22425 3.22756 3.24487 3.24793 3.25229 3.25912 3.27013 3.28044 3.28318 3.29021 3.29152 3.29629 3.30613 3.32136 3.32901 3.33421 3.33597 3.34839 3.35575 3.36626 3.37940 3.38876 3.39640 3.40596 3.40896 3.42118 3.43086 3.44099 3.44623 3.46453 3.46810 3.47913 3.48400 3.49616 3.50333 3.51205 3.53220 3.53939 3.55669 3.56445 3.57825 3.58475 3.59940 3.61012 3.62031 3.62662 3.63272 3.64390 3.65183 3.66199 3.67436 3.68137 3.70518 3.71590 3.72033 3.72480 3.74253 3.76468 3.76990 3.78220 3.79702 3.80279 3.81243 3.81429 3.82556 3.83524 3.85080 3.85665 3.87937 3.89377 3.89735 3.90287 3.90930 3.93655 3.94118 3.95569 3.96434 3.97738 3.98862 3.99592 4.00062 4.00994 4.02653 4.03313 4.04254 4.04986 4.06408 4.07310 4.07761 4.08477 4.09157 4.11917 4.14391 4.15827 4.17043 4.18071 4.18938 4.20037 4.24570 4.25332 4.25895 4.26418 4.27720 4.29306 4.30196 4.31205 4.32374 4.33158 4.34078 4.35040 4.35519 4.36221 4.37000 4.37684 4.38947 4.39571 4.40731 4.41109 4.41659 4.42715 4.42818 4.44021 4.44788 4.45162 4.47354 4.48252 4.49846 4.50563 4.52260 4.53079 4.53188 4.53657 4.54688 4.56063 4.56445 4.57152 4.58099 4.59151 4.61907 4.62136 4.63134 4.63658 4.64412 4.66069 4.66460 4.68757 4.69833 4.72044 4.73909 4.75061 4.77088 4.79191 4.81008 4.82333 4.83237 4.84062 4.85204 4.87161 4.87461 4.89222 4.93244 4.94995 4.96028 4.96506 4.97713 4.98933 5.00874 5.01387 5.04001 5.07591 5.13793 5.14427 5.15571 5.17442 5.18483 5.23543 5.26077 5.26518 5.26806 5.30643 5.30947 5.34601 5.37559 5.39309 5.42987 5.44779 5.46875 5.48682 5.49618 5.50152 5.51172 5.54164 5.56940 5.59863 5.62786 5.65153 5.69098 5.70730 5.74368 5.76017 5.81139 5.84063 5.84389 5.85201 5.86092 5.86967 5.88731 5.89832 5.91186 5.92972 5.95034 5.96597 5.97391 5.99784 6.00358 6.09054 6.11898 6.17761 6.19897 6.24074 6.39024 6.42265 6.51438 6.62890 6.68064 6.71797 6.87472 7.08663 7.11806 7.14719 7.16119 7.17140 7.18209 7.20551 7.24372 7.25484 7.27179 7.27430 7.28791 7.29561 7.30700 7.34307 7.35043 7.35984 7.36589 7.37080 7.38107 7.39557 7.40147 7.41782 7.43023 7.44983 7.45817 7.48454 7.55014 7.55790 7.57830 7.60178 7.61392 7.62053 7.62929 7.67194 7.70498 7.70891 7.78701 7.83371 7.85304 7.86385 7.87413 7.87710 7.89334 7.93128 7.95174 7.96739 7.97644 8.00737 8.01977 8.02122 8.02770 8.03299 8.12821 8.17440 8.18854 8.20591 8.27103 8.28603 8.32591 8.35846 8.41770 8.43194 8.45630 8.50660 8.61863 8.70097 8.74844 8.79748 8.92010 9.38016 10.02174 10.17468 10.43766 10.50257 10.54493 10.56124 10.57216 10.66613 10.71173 10.77832 10.91597 11.00327 11.09229 11.30403 11.48884 12.28990 14.48275 14.50323 14.54631 14.55360 14.56097 14.63547 14.88173 15.09238 15.13110 15.15549 23.99561 24.30613 24.41671 24.42681 24.43621 24.48622 24.55140 24.95852 24.96625 24.97506 25.14506 25.36747 25.40542 25.79650 26.03457 27.08591 28.09775 36.19051 36.22736 36.32357 50.28539 50.35500 216.03188 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.299751 -0.833128 -0.505562 -0.461391 -0.573440 -0.954839 -0.406661 0.822816 0.379958 -0.455424 -0.496166 -0.320355 0.471390 0.175428 0.536621 -0.288279 -0.127592 -0.371246 -0.568349 0.996015 0.132417 0.225511 0.153689 0.184590 0.154999 0.161797 0.197900 0.149905 0.156920 0.158195 0.152359 0.338553 0.235825 0.203560 0.179011 0.164106 0.164383 0.166235 -0.00000 1.5265 -1.3340 4.4250 4.8673 -144.6671 -139.0321 -120.3584 -0.0722 9.2563 -3.3602 -9.9812 -4.3462 14.3275 -0.0722 9.2563 -3.3602 76.0307 -56.8415 5.2442 12.2795 11.6035 13.0026 -22.1242 6.8065 -35.0436 -24.9916 -7088.1896 -2896.6405 -767.8783 10.3453 90.6365 -11.7111 -205.7015 0.0290 27.9778 -1521.7140 -1193.2595 -563.8359 -4.2638 -42.6154 29.0607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-09-08T00:00:00.000 0 Single Point triadimenol_RS CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5950603 RMSD=4.128e-09 Dipole=0.6471499,-0.3764726,1.7625036 Quadrupole=-7.1773231,-3.4946363,10.6719594,0.2913458,7.2569366,-1.2391152 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.4304405478 -0.7640235556 0.3846738154 0 3.0038575852 -0.2118557075 -1.4633340468 0 0.3851139474 -0.3698909859 -0.609010967 0 1.2703781388 1.7059341735 0.0596144255 0 1.6562366597 2.2858050544 -1.1141319772 0 1.0026565982 3.8587321884 0.3694668956 0 3.00836501 -1.7315616848 0.4378407981 0 2.7278684975 -0.2891841577 -0.0621651029 0 1.3183751022 0.2527964887 0.2497876546 0 2.7613882201 -1.80927341 1.9555875123 0 2.1497511083 -2.7887076547 -0.2774954222 0 4.4980860502 -2.0256106457 0.169713311 0 0.886376267 2.6609337026 0.9251999753 0 -0.9567856063 -0.4050510318 -0.2942500384 0 1.4771221396 3.571771666 -0.8752727364 0 -1.5100971328 0.0250105838 0.9114976712 0 -1.7750013185 -0.9424867347 -1.2916407656 0 -2.886111671 -0.08867748 1.1169549522 0 -3.1442033914 -1.0569370468 -1.0884524898 0 -3.6873975001 -0.6255628686 0.1193160233 0 3.4117287714 0.3728578993 0.484960375 0 1.0915942294 0.0854276646 1.3005390368 0 3.300081389 -1.0195127417 2.4888783917 0 1.700009201 -1.7313294948 2.2059358326 0 3.1148585649 -2.7721158186 2.3341780296 0 2.2622074035 -2.7258160219 -1.3622065389 0 1.0910084646 -2.6802951588 -0.0366790052 0 2.4682554404 -3.7867613896 0.0379137283 0 4.7233838297 -2.0141996031 -0.8985485487 0 4.7562923779 -3.0142260521 0.5593083716 0 5.1395753654 -1.2885726295 0.663405634 0 2.7901135844 0.6900762182 -1.7542056348 0 0.5420156541 2.4405436484 1.9231613411 0 1.6943011314 4.3236427322 -1.6176766564 0 -0.9049640692 0.4417458678 1.703200382 0 -1.3269267559 -1.2708641112 -2.2214594706 0 -3.3182380584 0.2436110534 2.052162463 0 -3.7770796411 -1.4751501527 -1.860688251