Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF117 octanol EM64L-G16RevC.01 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0764,-1.2873,2.101;1.3415,-5.3102,-1.0912;-.799,.8756,.278;.3608,1.2512,-1.6081;1.3965,2.6401,.6261;.7864,3.0937,1.7231;1.2467,4.7838,.3283;.4137,.6202,-.361;-1.625,1.6869,-.5505;-1.001,1.4841,-1.9191;-3.0713,1.2583,-.4482;1.5959,1.2333,.4031;.6251,-.8838,-.5136;-3.6657,1.4211,.9453;.4266,-1.7936,.5241;1.0744,-1.392,-1.7284;-5.1389,1.0462,.9889;.6425,-3.1532,.3544;1.299,-2.7442,-1.9251;1.6575,3.6571,-.2005;1.0745,-3.6166,-.8756;.722,4.3812,1.5036;-1.5318,2.7368,-.2413;-1.4409,.6275,-2.4448;-1.0699,2.3608,-2.5619;-3.1659,.2183,-.7773;-3.643,1.8631,-1.1603;2.5116,1.0896,-.1707;1.7331,.7535,1.3696;-3.5421,2.4571,1.2754;-3.1101,.8038,1.6552;1.2546,-.7174,-2.5535;-5.551,1.1652,1.9919;-5.7299,1.6706,.3156;-5.2944,.0067,.6928;.4761,-3.8374,1.175;1.644,-3.1034,-2.8846;2.1514,3.532,-1.151;.2842,5.0591,2.2201; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2639444/Gau-16963.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2639444/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF117 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RR CONF117 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.731 1.728 1.3944 1.4237 1.3986 1.4162 1.3346 1.4383 1.3363 1.3077 1.3106 1.3486 1.5354 1.5264 1.5178 1.5119 1.0985 1.097 1.0893 1.5237 1.0949 1.0953 1.0901 1.0877 1.3943 1.3914 1.5208 1.0943 1.0926 1.3871 1.3848 1.0809 1.0909 1.092 1.092 1.3836 1.0812 1.3831 1.081 1.0784 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 110.0137 107.8452 121.5488 109.8228 128.4169 102.6578 102.5303 107.0442 111.6193 110.2856 107.0211 111.1415 109.6671 102.1278 110.7383 109.3682 114.6068 110.2824 109.4554 102.6625 111.2514 108.8306 111.8142 113.4861 108.6827 113.8757 109.3596 107.3824 110.0435 109.3888 106.4991 111.1635 109.0879 108.1287 109.4007 111.2961 107.6724 123.2918 119.466 117.2166 112.1955 109.45 109.5969 109.5244 109.5574 106.345 121.902 116.3205 121.7696 122.2156 119.4945 118.2897 111.4335 111.4429 111.3983 107.4653 107.4166 107.4647 119.0523 120.2318 120.7158 118.8048 120.1502 121.045 110.084 123.118 126.7908 119.1689 119.9001 120.9303 114.901 121.8041 123.2941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -0.8145 115.9832 -121.8457 19.2642 141.7278 -97.5675 -19.9276 -139.7208 100.5598 31.0874 -88.6501 151.6299 -175.7423 -0.6075 90.2781 -148.9988 -32.1709 -83.8771 36.846 153.6738 0.668 179.7457 175.3751 -5.5473 0.3697 -179.3172 -0.4047 -179.44 0.0132 179.6949 -54.4719 -175.0105 66.1267 62.3398 -58.1988 -177.0616 -176.998 62.4634 -56.3994 -46.9016 134.989 -165.455 16.4356 76.4134 -101.6961 -30.0722 89.2734 -147.3512 -149.859 -30.5134 92.862 86.0984 -154.556 -31.1806 62.9954 -60.5636 -175.7407 177.8611 54.3021 -60.8751 -57.6575 178.7835 63.6063 177.0976 55.3027 -60.9625 -59.7152 178.4899 62.2246 56.9569 -64.838 178.8967 -0.3282 -179.2725 177.8209 -1.1234 179.2991 -0.8743 1.0761 -179.0973 179.8757 -60.0853 59.929 -58.3719 61.6671 -178.3186 57.9134 177.9523 -62.0333 -178.5906 1.3013 0.4095 -179.6986 -0.3103 179.7235 179.8611 -0.1051 -179.8786 0.4073 0.23 -179.4841 179.8314 -0.4566 -0.2027 179.5093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 624 A 602 A 962 624 2166.7724482304 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.24D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.89D-07 NBFU= 599 Berny optimization. local minimum Step number 18 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00269 0.00441 0.00471 0.00492 0.00510 0.00587 0.00956 0.01555 0.01874 0.02206 0.02249 0.02263 0.02279 0.02303 0.02305 0.02322 0.02632 0.02651 0.03550 0.03624 0.03639 0.04066 0.04114 0.04528 0.04901 0.04919 0.05123 0.05172 0.05455 0.05558 0.05584 0.05818 0.06401 0.07124 0.08319 0.08363 0.08501 0.09343 0.09796 0.10674 0.10833 0.11103 0.12214 0.12262 0.12806 0.14756 0.15671 0.15879 0.15911 0.16000 0.16000 0.16003 0.16011 0.16022 0.16083 0.17509 0.20728 0.21756 0.21981 0.22203 0.22431 0.23409 0.24355 0.24506 0.24966 0.25037 0.25683 0.26574 0.27796 0.29552 0.30076 0.30389 0.31011 0.32077 0.32643 0.33278 0.33995 0.34200 0.34270 0.34308 0.34430 0.34530 0.34584 0.34664 0.34745 0.34861 0.34926 0.35088 0.35820 0.35868 0.35899 0.36117 0.36187 0.37116 0.38845 0.40064 0.40596 0.41091 0.43768 0.45066 0.45884 0.47938 0.48405 0.48952 0.51633 0.51957 0.53562 0.57133 0.60330 0.63432 -7.60096108e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33607 3.32938 2.68022 2.74028 2.68620 2.71689 2.57096 2.74307 2.54434 2.49577 2.50384 2.57561 2.91736 2.89932 2.87180 2.86384 2.07208 2.07110 2.05856 2.89459 2.07151 2.07332 2.06040 2.05377 2.64852 2.64142 2.89011 2.07215 2.06891 2.63218 2.62796 2.04417 2.06795 2.07031 2.07000 2.62461 2.04381 2.62345 2.04535 2.03736 2.03988 1.90424 1.88036 2.12286 1.91128 2.24456 1.79400 1.79630 1.86227 1.95523 1.91210 1.85789 1.94319 1.93182 1.77123 1.91316 1.89194 2.02312 1.92361 1.93110 1.78954 1.92504 1.88436 1.94746 1.98726 1.92453 1.97737 1.89521 1.87974 1.92156 1.91587 1.87063 1.94357 1.90034 1.88438 1.89285 1.93637 1.90582 2.16143 2.07557 2.04615 1.96280 1.90435 1.90390 1.91599 1.91528 1.85853 2.13242 2.02441 2.12635 2.13376 2.06904 2.08037 1.94269 1.94095 1.93887 1.88033 1.87930 1.87883 2.07229 2.10218 2.10872 2.06868 2.10491 2.10959 1.92315 2.14217 2.21787 2.07574 2.08838 2.11906 2.00001 2.12716 2.15598 -0.12294 1.90378 -2.22855 0.44927 2.59750 -1.57621 -0.28499 -2.37574 1.80061 0.55432 -1.52165 2.65767 -3.05551 -0.00736 1.60857 -2.58836 -0.52122 -1.42023 0.66603 2.73317 0.00864 -3.13291 3.04839 -0.09316 0.00390 -3.13019 -0.00580 3.13575 0.00106 3.13500 -0.93965 -3.03035 1.15977 1.08972 -1.00098 -3.09405 -3.07934 1.11315 -0.97992 -0.90386 2.24665 -2.95958 0.19092 1.26076 -1.87192 -0.59907 1.46109 -2.62975 -2.67007 -0.60991 1.58244 1.40302 -2.82001 -0.62766 1.12352 -1.01711 -3.03732 3.11477 0.97414 -1.04607 -0.96209 -3.10272 1.16026 3.13676 1.00647 -1.01736 -1.02047 3.13243 1.10860 1.03479 -1.09550 -3.11932 -0.00678 3.13675 3.12603 -0.01362 -3.13708 -0.00171 0.01284 -3.13497 3.14089 -1.04550 1.04682 -1.01862 1.07818 -3.11269 1.01829 3.11509 -1.07578 -3.13427 0.00867 0.00550 -3.13474 -0.00389 3.13576 -3.13923 0.00042 -3.13989 0.00408 0.00035 -3.13886 3.13911 -0.00488 -0.00054 3.13866 -0.00001 -0.00001 0.00000 -0.00000 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 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0.00007 0.00007 0.00008 -0.00012 -0.00012 -0.00015 -0.00011 -0.00012 -0.00014 -0.00015 -0.00015 -0.00018 -0.00011 -0.00011 -0.00011 -0.00010 -0.00009 -0.00010 -0.00007 -0.00007 -0.00007 0.00002 0.00000 0.00005 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00000 -0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00005 0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00009 0.00010 0.00012 -0.00005 -0.00005 -0.00003 -0.00010 -0.00014 -0.00012 0.00006 0.00008 0.00005 -0.00007 -0.00006 -0.00012 -0.00018 -0.00014 -0.00014 -0.00020 -0.00016 0.00015 0.00001 0.00017 0.00003 -0.00005 0.00005 -0.00016 -0.00002 0.00013 0.00003 -0.00009 -0.00001 -0.00005 -0.00008 -0.00000 -0.00004 -0.00010 -0.00003 -0.00007 -0.00001 -0.00003 0.00001 -0.00001 0.00004 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00011 -0.00011 -0.00014 -0.00011 -0.00011 -0.00014 -0.00014 -0.00014 -0.00017 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00006 -0.00005 -0.00006 0.00002 0.00000 0.00004 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 3.33603 3.32934 2.68022 2.74027 2.68620 2.71688 2.57094 2.74307 2.54435 2.49579 2.50384 2.57561 2.91734 2.89933 2.87181 2.86383 2.07208 2.07110 2.05855 2.89459 2.07151 2.07331 2.06039 2.05376 2.64852 2.64141 2.89010 2.07215 2.06890 2.63216 2.62795 2.04417 2.06795 2.07031 2.07000 2.62460 2.04382 2.62345 2.04535 2.03736 2.03988 1.90424 1.88035 2.12289 1.91128 2.24453 1.79400 1.79630 1.86227 1.95527 1.91209 1.85787 1.94317 1.93182 1.77123 1.91316 1.89196 2.02312 1.92358 1.93110 1.78953 1.92504 1.88436 1.94745 1.98725 1.92455 1.97735 1.89523 1.87973 1.92156 1.91587 1.87065 1.94357 1.90029 1.88441 1.89283 1.93637 1.90586 2.16142 2.07557 2.04616 1.96279 1.90435 1.90389 1.91600 1.91529 1.85854 2.13244 2.02442 2.12633 2.13375 2.06903 2.08038 1.94268 1.94095 1.93886 1.88034 1.87930 1.87883 2.07230 2.10217 2.10872 2.06868 2.10492 2.10958 1.92314 2.14215 2.21789 2.07574 2.08839 2.11906 2.00002 2.12716 2.15598 -0.12284 1.90388 -2.22844 0.44922 2.59745 -1.57624 -0.28509 -2.37588 1.80049 0.55439 -1.52156 2.65772 -3.05558 -0.00742 1.60846 -2.58853 -0.52136 -1.42037 0.66583 2.73301 0.00879 -3.13289 3.04856 -0.09312 0.00385 -3.13013 -0.00596 3.13573 0.00120 3.13503 -0.93973 -3.03036 1.15971 1.08965 -1.00098 -3.09409 -3.07944 1.11312 -0.97999 -0.90386 2.24662 -2.95957 0.19092 1.26080 -1.87190 -0.59908 1.46107 -2.62975 -2.67008 -0.60993 1.58244 1.40302 -2.82001 -0.62764 1.12341 -1.01723 -3.03746 3.11466 0.97403 -1.04620 -0.96223 -3.10286 1.16009 3.13667 1.00638 -1.01745 -1.02054 3.13235 1.10852 1.03474 -1.09555 -3.11938 -0.00676 3.13675 3.12607 -0.01360 -3.13708 -0.00170 0.01282 -3.13499 3.14086 -1.04553 1.04679 -1.01865 1.07815 -3.11272 1.01827 3.11507 -1.07580 -3.13430 0.00865 0.00549 -3.13475 -0.00390 3.13578 -3.13923 0.00044 -3.13989 0.00408 0.00034 -3.13888 3.13911 -0.00487 -0.00055 3.13865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001051 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.046874e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7654 1.7618 1.4183 1.4501 1.4215 1.4377 1.3605 1.4516 1.3464 1.3207 1.325 1.363 1.5438 1.5343 1.5197 1.5155 1.0965 1.096 1.0893 1.5318 1.0962 1.0972 1.0903 1.0868 1.4015 1.3978 1.5294 1.0965 1.0948 1.3929 1.3907 1.0817 1.0943 1.0956 1.0954 1.3889 1.0815 1.3883 1.0824 1.0781 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.1048 107.7369 121.6308 109.508 128.6039 102.7889 102.9204 106.7005 112.0266 109.555 106.4491 111.3364 110.6852 101.4838 109.6162 108.4002 115.9164 110.2145 110.644 102.5329 110.2966 107.9656 111.5813 113.8616 110.2673 113.295 108.5874 107.7011 110.0972 109.7712 107.1792 111.3583 108.8816 107.9671 108.4524 110.9456 109.1952 123.8408 118.9216 117.2358 112.46 109.1112 109.0853 109.7784 109.7377 106.4862 122.1789 115.9903 121.8307 122.2554 118.5473 119.1964 111.3077 111.2085 111.0888 107.7352 107.6757 107.6489 118.7333 120.446 120.8207 118.5268 120.6024 120.8707 110.1881 122.737 127.0748 118.9313 119.6555 121.4131 114.5923 121.8775 123.5287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0463795519 PCM SMD-Coulomb. 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0176,.501,2.3491;-5.7772,.0709,-.138;.9286,.5612,.0189;.67,-.9273,-1.6865;2.1728,-1.9828,.4892;2.9605,-1.3952,1.4301;4.2275,-2.3908,-.1522;.2723,-.6401,-.3523;1.8643,.9329,-1.0247;1.2393,.2706,-2.2414;1.9885,2.4422,-1.0828;.7285,-1.8385,.5074;-1.2465,-.4478,-.2516;2.591,3.0497,.1876;-1.8966,.0483,.8866;-2.0454,-.7919,-1.3457;2.7138,4.572,.1059;-3.2793,.2114,.9303;-3.4278,-.6414,-1.3318;2.9472,-2.564,-.4464;-4.0282,-.1356,-.1867;4.1798,-1.6697,1.0034;2.8341,.4736,-.7996;.4544,.8958,-2.6821;1.9609,-.022,-3.0032;.9956,2.8675,-1.2695;2.6159,2.6922,-1.9474;.2782,-2.7451,.1024;.4169,-1.7159,1.5413;3.5784,2.6068,.364;1.9692,2.7745,1.0457;-1.5661,-1.183,-2.2331;3.1452,4.9859,1.0224;3.3543,4.8736,-.7302;1.734,5.0391,-.041;-3.7572,.6022,1.8183;-4.0203,-.9116,-2.1964;2.5408,-3.0858,-1.2977;5.0582,-1.3479,1.542; 0.3549855 0.1464669 0.1295552 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.35D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.37D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 615 614 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 -8.40800447e-01 1.47773741e-01 -1.56800481e+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 39 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004031198 0.002629283 0.015195365 0.002372464 -0.015022415 -0.001978249 -0.007503361 -0.002362954 0.012940296 0.009933674 0.005703585 -0.010590479 0.005729568 -0.008831665 -0.007008035 -0.006724792 -0.005613528 0.016546928 -0.000311693 0.014800385 -0.003678685 0.011378612 -0.008113265 0.002321833 -0.008802042 0.008068188 -0.006038008 -0.009703791 0.002749469 -0.007260432 -0.001921248 -0.000591324 -0.001432267 0.006731484 -0.004991717 0.002351929 0.000175063 -0.000256759 -0.000867289 0.000750852 0.000787789 0.002089388 0.002212698 -0.002243991 -0.005030206 0.001112469 0.002149641 -0.004652803 -0.003171730 -0.000765593 0.000975192 -0.000836141 -0.003716670 0.003287180 0.001520238 -0.000240853 -0.004788018 0.008438924 -0.002856528 -0.014247286 -0.001307066 0.007371324 0.001253900 -0.007293543 0.013124334 0.010362780 0.002008993 -0.000755236 0.000805115 0.000986385 -0.001600034 0.001193212 0.001062834 0.000931156 0.000168844 0.001106405 -0.001336792 0.000221995 -0.000597747 0.001192474 -0.001094362 -0.000846119 0.000135843 -0.001972881 -0.001839227 -0.000392715 0.000158511 0.000593675 0.001647614 0.000163839 0.001496288 -0.000847242 0.000556257 -0.000547943 0.001866684 0.000259483 -0.000797949 0.000274171 0.002312909 -0.000994334 0.001506869 -0.001658786 0.000027754 -0.002311566 -0.000769398 -0.000056471 -0.000324689 0.000326130 0.000308752 -0.001003908 -0.000755201 -0.000407379 -0.000995315 -0.000064225 -0.000253355 0.000235949 0.000395527 0.016546928 0.005216109 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.27268389275 -1817.27268485272 -0.000000959976 -1817.27268485979 -0.000000007066 -1817.27268486314 -0.000000003349 -1817.27268486404 -0.000000000897 -1817.27268486394 0.000000000093 -1817.27268486389 0.000000000050 -1817.27268486 7 1.811343513646e+03 -8.573022543547e+03 2.796028432545e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT202329.400S Thu Sep 9 03:47:51 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 39 Cl Cl O O N N N C 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 0.444877 0.376559 0.215944 -0.021480 0.147942 -0.097249 -0.241750 -0.396231 0.454573 -0.479592 -0.760956 -0.855672 0.250201 -0.029685 -0.531813 -0.365275 -0.665393 -0.097916 -0.879570 -0.004294 0.534167 -0.023737 0.206309 0.187595 0.207522 0.171889 0.164729 0.222504 0.234870 0.150913 0.158544 0.169235 0.146424 0.141800 0.142747 0.189880 0.180260 0.184697 0.166433 -0.00000 -101.56494 -101.56207 -19.14895 -19.14094 -14.40656 -14.34498 -14.31420 -10.30470 -10.25727 -10.25291 -10.24195 -10.22693 -10.22395 -10.22306 -10.22305 -10.20961 -10.20260 -10.19633 -10.19571 -10.16491 -10.15873 -10.15066 -9.47948 -9.47698 -7.24403 -7.24161 -7.23439 -7.23398 -7.23189 -7.23125 -1.11043 -1.08703 -1.01080 -0.91896 -0.91381 -0.88317 -0.85490 -0.84045 -0.81645 -0.78183 -0.76097 -0.74501 -0.73312 -0.68647 -0.65248 -0.63609 -0.63048 -0.61595 -0.60620 -0.59474 -0.57753 -0.55007 -0.54083 -0.52696 -0.50532 -0.49396 -0.48831 -0.47413 -0.46711 -0.46299 -0.45059 -0.44645 -0.44011 -0.43657 -0.42482 -0.42292 -0.41664 -0.41176 -0.40034 -0.38963 -0.38597 -0.37834 -0.37229 -0.36938 -0.36041 -0.34264 -0.33916 -0.33290 -0.32921 -0.32527 -0.32356 -0.31830 -0.30608 -0.29447 -0.29308 -0.28305 -0.27113 -0.26852 -0.25926 -0.04029 -0.03804 -0.01264 -0.00800 0.00416 0.01125 0.01631 0.01843 0.02266 0.02550 0.03116 0.03342 0.03848 0.04047 0.04351 0.04588 0.05352 0.05693 0.05836 0.06067 0.06644 0.06765 0.07151 0.07604 0.07955 0.08227 0.08712 0.08982 0.09472 0.09838 0.09930 0.10024 0.10711 0.10845 0.11231 0.11397 0.11436 0.11987 0.12090 0.12537 0.13263 0.13607 0.13916 0.14214 0.14409 0.14681 0.14853 0.15284 0.15782 0.16153 0.16348 0.16527 0.16788 0.17160 0.17411 0.17825 0.18156 0.18489 0.18716 0.18988 0.19196 0.19605 0.19793 0.19993 0.20435 0.20595 0.20777 0.21066 0.21531 0.21812 0.22072 0.22214 0.22456 0.22775 0.22975 0.22990 0.23684 0.23776 0.23968 0.24317 0.24509 0.24601 0.25215 0.25355 0.25462 0.25947 0.26047 0.26435 0.26702 0.27234 0.27387 0.27659 0.27980 0.28497 0.28906 0.29104 0.29336 0.29738 0.29756 0.30167 0.30479 0.31287 0.31776 0.32134 0.32827 0.32931 0.33211 0.33505 0.34277 0.34900 0.35205 0.35661 0.36373 0.36686 0.37715 0.38048 0.38240 0.39498 0.41059 0.41267 0.41569 0.41918 0.42358 0.42967 0.43257 0.44110 0.44567 0.44821 0.45481 0.45805 0.46214 0.46842 0.47530 0.47741 0.48780 0.49821 0.50139 0.50582 0.51436 0.51817 0.52415 0.53888 0.54752 0.54925 0.55819 0.56905 0.57516 0.58437 0.58793 0.59182 0.59927 0.60441 0.60891 0.61450 0.61458 0.62431 0.63082 0.63414 0.63922 0.64470 0.64938 0.66034 0.66484 0.66728 0.67492 0.68071 0.68333 0.69255 0.69515 0.69664 0.70083 0.70342 0.70984 0.71349 0.71932 0.72202 0.73223 0.73532 0.74062 0.74907 0.75471 0.75867 0.76491 0.77189 0.77629 0.78260 0.79057 0.79876 0.81330 0.81880 0.82015 0.82881 0.84157 0.84578 0.85055 0.85669 0.85800 0.86047 0.86625 0.88064 0.88140 0.89124 0.89777 0.90170 0.90782 0.91258 0.92234 0.93071 0.93375 0.94825 0.95630 0.95852 0.96539 0.96724 0.98049 0.98546 0.98968 1.00077 1.00634 1.00716 1.01008 1.02677 1.03771 1.04792 1.05588 1.06474 1.07551 1.09252 1.09473 1.11105 1.12222 1.12634 1.14349 1.15138 1.15527 1.18049 1.18725 1.19475 1.19931 1.21138 1.23718 1.24604 1.24907 1.25960 1.26571 1.28920 1.29480 1.30257 1.31255 1.32110 1.33215 1.33886 1.35093 1.35596 1.36019 1.36957 1.39204 1.39834 1.42028 1.43141 1.45917 1.46330 1.47647 1.48102 1.49733 1.50839 1.51905 1.53067 1.54075 1.54850 1.55116 1.56426 1.56631 1.57089 1.57345 1.58534 1.59414 1.59745 1.61045 1.61337 1.61806 1.63301 1.64645 1.64961 1.65199 1.67228 1.67499 1.68017 1.68524 1.69782 1.70984 1.71663 1.72050 1.72790 1.73890 1.74127 1.74593 1.75461 1.76134 1.77369 1.78315 1.79087 1.79978 1.80595 1.81131 1.81858 1.82973 1.84460 1.85674 1.86449 1.87043 1.88592 1.90685 1.90897 1.91395 1.92462 1.94263 1.94471 1.95682 1.96182 1.96615 1.98235 1.98844 2.01188 2.02727 2.03483 2.03876 2.04807 2.06282 2.07524 2.10670 2.10829 2.12654 2.14037 2.14587 2.15958 2.17969 2.19213 2.20695 2.21815 2.23346 2.24178 2.24861 2.25330 2.27632 2.28031 2.28484 2.30533 2.30786 2.31832 2.32064 2.34128 2.36246 2.36979 2.37996 2.38423 2.39303 2.40647 2.41878 2.43300 2.46106 2.47118 2.47285 2.47895 2.51255 2.52125 2.52406 2.53505 2.54842 2.55512 2.56457 2.56920 2.58620 2.59616 2.60262 2.61161 2.61919 2.62232 2.64356 2.64986 2.65661 2.66600 2.67444 2.68483 2.69627 2.70199 2.70907 2.71966 2.73210 2.73984 2.74436 2.77287 2.77859 2.78221 2.79395 2.79925 2.80253 2.81411 2.82709 2.83238 2.83464 2.85123 2.86492 2.87592 2.88286 2.89819 2.90594 2.91803 2.92448 2.93689 2.94953 2.96267 2.97582 2.99968 3.00106 3.02561 3.05610 3.07443 3.07918 3.09001 3.11310 3.12359 3.13146 3.15071 3.16970 3.18745 3.19329 3.20229 3.22346 3.23292 3.26014 3.28261 3.34220 3.38606 3.42904 3.43898 3.50713 3.52062 3.53177 3.55342 3.57282 3.67285 3.67524 3.68699 3.78031 3.80634 3.80866 3.81191 3.81967 3.83828 3.84043 3.86060 3.87091 3.88964 3.95544 3.99967 4.01033 4.06880 4.07786 4.10442 4.13025 4.14581 4.17326 4.20236 4.27227 4.28951 4.32083 4.40866 4.46485 4.64676 4.81251 4.82743 5.09719 5.22685 5.25702 5.44203 5.44980 5.52108 5.56972 5.77773 9.76844 9.83649 23.48128 23.74882 23.85230 23.86994 23.88348 23.89226 23.89992 23.93178 23.94386 23.95293 23.96816 23.98263 24.03237 24.06568 24.15264 25.82655 25.95933 26.11038 26.37299 26.58409 26.76598 35.48625 35.54503 35.67958 49.97313 50.01328 215.75916 215.84097 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 39 Cl Cl O O N N N C 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 0.453883 0.391064 0.182994 -0.042232 0.160088 -0.123075 -0.244920 -0.358604 0.434781 -0.484481 -0.765984 -0.826976 0.267643 -0.019155 -0.524019 -0.363373 -0.676176 -0.113370 -0.885718 -0.015236 0.511850 -0.033038 0.215957 0.190797 0.210566 0.172007 0.169726 0.223146 0.230104 0.151297 0.159947 0.174615 0.147532 0.142725 0.143987 0.193864 0.183483 0.190872 0.173429 -0.00000 -7.11480985e-01 1.33402679e-01 -1.63246106e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8084 0.3391 -4.1493 4.5389 -164.5214 -143.2584 -139.6358 13.7258 -1.4659 -0.7502 -15.3828 5.8801 9.5027 13.7258 -1.4659 -0.7502 -20.0247 -7.8566 -27.9318 -24.7855 64.6566 11.2050 -8.9429 2.8685 -5.0765 -14.7917 -8187.4532 -2844.0040 -1337.6460 304.8465 140.8989 55.8951 25.2073 -26.6006 28.6680 -1921.6892 -1413.9049 -686.4920 -14.3911 -3.2833 19.9443 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1817.2726849 8.253E-9 6.873E-6 8.8447774,-15.1829029,6.3381254,-4.4326559,-0.0465692,-3.3820747 C01 [X(C15H17Cl2N3O2)] -0.1677708 -0.4841004 -1.7106813 0.000002040 0.000000922 -0.000004639 -0.000005469 0.000005513 0.000015593 -0.000003818 -0.000000019 -0.000002913 0.000000189 -0.000005523 -0.000004812 0.000000123 0.000000763 0.000009627 0.000011456 -0.000008150 -0.000013304 0.000022781 -0.000000722 -0.000004425 0.000006503 0.000002722 0.000012986 -0.000001766 0.000000520 0.000006845 -0.000002584 -0.000007342 -0.000009918 -0.000000593 -0.000005717 -0.000007819 0.000009685 -0.000005892 -0.000003713 0.000000637 -0.000007405 -0.000005168 0.000002428 0.000004539 0.000006063 -0.000001806 0.000001169 0.000011830 -0.000005162 -0.000007562 0.000006674 -0.000001702 0.000005515 0.000001573 -0.000000383 0.000007272 0.000004268 -0.000006028 -0.000002178 0.000009820 -0.000015029 0.000006171 -0.000018637 -0.000002681 -0.000005085 0.000010463 -0.000010390 0.000012054 -0.000021383 -0.000000807 -0.000000303 -0.000008922 -0.000001406 -0.000006027 0.000004398 -0.000000384 -0.000005069 0.000000819 -0.000000629 0.000000559 0.000004358 0.000001360 -0.000000274 0.000002394 -0.000004976 0.000003960 -0.000006972 -0.000001579 0.000005016 -0.000003829 0.000002295 0.000004185 -0.000003346 0.000000819 0.000006107 -0.000000183 -0.000003431 -0.000006107 0.000003959 0.000004595 0.000007601 0.000001617 0.000002948 0.000002929 0.000002635 0.000001731 0.000005745 0.000005638 -0.000000918 0.000002030 0.000011872 -0.000003830 -0.000009746 0.000009041 -0.000000110 -0.000006469 -0.000009940 0.000005890 0.000004299 -0.000012551 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1043,-1.3913,2.1656;1.4741,-5.4097,-1.1509;-.8371,.7528,.2322;.3977,1.191,-1.6317;1.2997,2.622,.6584;.6605,3.059,1.7771;1.0203,4.7731,.3514;.4316,.5439,-.3665;-1.6037,1.6706,-.588;-.9793,1.448,-1.9555;-3.0793,1.345,-.4726;1.5679,1.2128,.4364;.6871,-.9615,-.5161;-3.6375,1.5554,.9382;.5644,-1.8821,.5335;1.0759,-1.4605,-1.7626;-5.1285,1.2279,1.0314;.8013,-3.2423,.3491;1.3204,-2.8126,-1.9773;1.4983,3.6571,-.1793;1.1756,-3.69,-.9113;.5187,4.3517,1.5466;-1.405,2.6921,-.2426;-1.4186,.5815,-2.463;-1.0145,2.3228,-2.6037;-3.2337,.3066,-.7879;-3.6183,1.9832,-1.184;2.4945,1.1149,-.13;1.6901,.7379,1.4062;-3.4664,2.5954,1.2406;-3.0772,.931,1.6416;1.1833,-.7676,-2.5862;-5.5072,1.3838,2.0462;-5.7159,1.859,.3554;-5.3204,.1838,.7616;.6938,-3.934,1.1735;1.6151,-3.1707,-2.9553;1.9819,3.5479,-1.1367;.0474,5.0098,2.2608; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF117 octanol EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1043,-1.3913,2.1656;1.4741,-5.4097,-1.1509;-.8371,.7528,.2322;.3977,1.191,-1.6317;1.2997,2.622,.6584;.6605,3.059,1.7771;1.0203,4.7731,.3514;.4316,.5439,-.3665;-1.6037,1.6706,-.588;-.9793,1.448,-1.9555;-3.0793,1.345,-.4726;1.5679,1.2128,.4364;.6871,-.9615,-.5161;-3.6375,1.5554,.9382;.5644,-1.8821,.5335;1.0759,-1.4605,-1.7626;-5.1285,1.2279,1.0314;.8013,-3.2423,.3491;1.3204,-2.8126,-1.9773;1.4983,3.6571,-.1793;1.1756,-3.69,-.9113;.5187,4.3517,1.5466;-1.405,2.6921,-.2426;-1.4186,.5815,-2.463;-1.0145,2.3228,-2.6037;-3.2337,.3066,-.7879;-3.6183,1.9832,-1.184;2.4945,1.1149,-.13;1.6901,.7379,1.4062;-3.4664,2.5954,1.2407;-3.0772,.931,1.6416;1.1833,-.7676,-2.5862;-5.5072,1.3838,2.0462;-5.7159,1.859,.3554;-5.3204,.1838,.7616;.6938,-3.934,1.1735;1.6151,-3.1707,-2.9553;1.9819,3.5479,-1.1367;.0474,5.0098,2.2608; Optimization propiconazole_RR CONF117 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF117/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7654 1.7618 1.4183 1.4501 1.4215 1.4377 1.3605 1.4516 1.3464 1.3207 1.325 1.363 1.5438 1.5343 1.5197 1.5155 1.0965 1.096 1.0893 1.5318 1.0962 1.0972 1.0903 1.0868 1.4015 1.3978 1.5294 1.0965 1.0948 1.3929 1.3907 1.0817 1.0943 1.0956 1.0954 1.3889 1.0815 1.3883 1.0824 1.0781 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.1048 107.7369 121.6308 109.508 128.6039 102.7889 102.9204 106.7005 112.0266 109.555 106.4491 111.3364 110.6852 101.4838 109.6162 108.4002 115.9164 110.2145 110.644 102.5329 110.2966 107.9656 111.5813 113.8616 110.2673 113.295 108.5874 107.7011 110.0972 109.7712 107.1792 111.3583 108.8816 107.9671 108.4524 110.9456 109.1952 123.8408 118.9216 117.2358 112.46 109.1112 109.0853 109.7784 109.7377 106.4862 122.1789 115.9903 121.8307 122.2554 118.5473 119.1964 111.3077 111.2085 111.0888 107.7352 107.6757 107.6489 118.7333 120.446 120.8207 118.5268 120.6024 120.8707 110.1881 122.737 127.0748 118.9313 119.6555 121.4131 114.5923 121.8775 123.5287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -7.0437 109.0787 -127.6866 25.7412 148.8255 -90.31 -16.3287 -136.12 103.1671 31.7605 -87.1838 152.273 -175.0677 -0.422 92.1645 -148.3018 -29.8636 -81.373 38.1607 156.599 0.4952 -179.5023 174.66 -5.3376 0.2233 -179.3464 -0.3321 179.6654 0.0609 179.6225 -53.8379 -173.6261 66.4497 62.4366 -57.3517 -177.2759 -176.433 63.7788 -56.1454 -51.7873 128.7235 -169.5716 10.9392 72.236 -107.2532 -34.3245 83.7141 -150.6735 -152.9838 -34.9452 90.6672 80.3869 -161.5745 -35.9621 64.3729 -58.2763 -174.0255 178.4632 55.814 -59.9352 -55.1235 -177.7726 66.4781 179.723 57.6664 -58.2904 -58.4685 179.4749 63.5181 59.2892 -62.7674 -178.7241 -0.3887 179.7223 179.1085 -0.7806 -179.7416 -0.098 0.7356 -179.6208 179.9598 -59.9027 59.9784 -58.3625 61.7751 -178.3438 58.3439 178.4815 -61.6374 -179.5804 0.4969 0.3151 -179.6076 -0.2231 179.6656 -179.8645 0.0242 -179.9022 0.2339 0.0202 -179.8437 179.8575 -0.2796 -0.0309 179.8321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00235 0.00281 0.00330 0.00340 0.00405 0.00474 0.00483 0.00775 0.00816 0.01220 0.01707 0.01789 0.02084 0.02330 0.02431 0.02524 0.02733 0.02995 0.03314 0.03541 0.03637 0.03713 0.03810 0.03833 0.03905 0.04197 0.04371 0.04524 0.04557 0.04710 0.05105 0.05317 0.05751 0.05979 0.06962 0.07214 0.07289 0.07391 0.08310 0.08906 0.09267 0.09742 0.10042 0.10377 0.10805 0.11271 0.11573 0.11690 0.11871 0.12047 0.12174 0.12319 0.13517 0.13719 0.15019 0.15411 0.15694 0.15791 0.17557 0.18151 0.18364 0.19411 0.20179 0.20559 0.21185 0.21653 0.21892 0.23234 0.23552 0.24093 0.25039 0.25323 0.25507 0.25812 0.27935 0.28369 0.29214 0.29387 0.30289 0.30565 0.32183 0.32262 0.32567 0.32733 0.32863 0.32959 0.33262 0.33340 0.33573 0.34031 0.34207 0.34352 0.34737 0.35152 0.35882 0.36146 0.36242 0.36498 0.36896 0.37288 0.37612 0.38111 0.40429 0.42799 0.44402 0.45100 0.46421 0.49776 0.49856 0.50993 0.55739 Angle between quadratic step and forces= 71.52 degrees. 1 2 0.00030907 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33607 3.32938 2.68022 2.74028 2.68620 2.71689 2.57096 2.74307 2.54434 2.49577 2.50384 2.57561 2.91736 2.89932 2.87180 2.86384 2.07208 2.07110 2.05856 2.89459 2.07151 2.07332 2.06040 2.05377 2.64852 2.64142 2.89011 2.07215 2.06891 2.63218 2.62796 2.04417 2.06795 2.07031 2.07000 2.62461 2.04381 2.62345 2.04535 2.03736 2.03988 1.90424 1.88036 2.12286 1.91128 2.24456 1.79400 1.79630 1.86227 1.95523 1.91210 1.85789 1.94319 1.93182 1.77123 1.91316 1.89194 2.02312 1.92361 1.93110 1.78954 1.92504 1.88436 1.94746 1.98726 1.92453 1.97737 1.89521 1.87974 1.92156 1.91587 1.87063 1.94357 1.90034 1.88438 1.89285 1.93637 1.90582 2.16143 2.07557 2.04615 1.96280 1.90435 1.90390 1.91599 1.91528 1.85853 2.13242 2.02441 2.12635 2.13376 2.06904 2.08037 1.94269 1.94095 1.93887 1.88033 1.87930 1.87883 2.07229 2.10218 2.10872 2.06868 2.10491 2.10959 1.92315 2.14217 2.21787 2.07574 2.08838 2.11906 2.00001 2.12716 2.15598 -0.12294 1.90378 -2.22855 0.44927 2.59750 -1.57621 -0.28499 -2.37574 1.80061 0.55432 -1.52165 2.65767 -3.05551 -0.00736 1.60857 -2.58836 -0.52122 -1.42023 0.66603 2.73317 0.00864 -3.13291 3.04839 -0.09316 0.00390 -3.13019 -0.00580 3.13575 0.00106 3.13500 -0.93965 -3.03035 1.15977 1.08972 -1.00098 -3.09405 -3.07934 1.11315 -0.97992 -0.90386 2.24665 -2.95958 0.19092 1.26076 -1.87192 -0.59907 1.46109 -2.62975 -2.67007 -0.60991 1.58244 1.40302 -2.82001 -0.62766 1.12352 -1.01711 -3.03732 3.11477 0.97414 -1.04607 -0.96209 -3.10272 1.16026 3.13676 1.00647 -1.01736 -1.02047 3.13243 1.10860 1.03479 -1.09550 -3.11932 -0.00678 3.13675 3.12603 -0.01362 -3.13708 -0.00171 0.01284 -3.13497 3.14089 -1.04550 1.04682 -1.01862 1.07818 -3.11269 1.01829 3.11509 -1.07578 -3.13427 0.00867 0.00550 -3.13474 -0.00389 3.13576 -3.13923 0.00042 -3.13989 0.00408 0.00035 -3.13886 3.13911 -0.00488 -0.00054 3.13866 -0.00001 -0.00001 0.00000 -0.00000 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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00004 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00002 -0.00003 0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00003 -0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00005 0.00001 -0.00003 0.00002 0.00006 -0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00023 0.00021 0.00027 -0.00017 -0.00018 -0.00016 -0.00019 -0.00021 -0.00023 0.00008 0.00009 0.00004 -0.00011 -0.00002 -0.00009 -0.00016 -0.00011 -0.00021 -0.00028 -0.00023 0.00010 0.00001 0.00021 0.00011 -0.00007 0.00004 -0.00014 -0.00003 0.00013 0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00005 -0.00002 -0.00006 0.00003 -0.00004 -0.00003 -0.00008 0.00001 -0.00005 0.00002 -0.00003 0.00005 0.00005 0.00008 0.00004 0.00004 0.00007 0.00007 0.00006 0.00009 -0.00024 -0.00025 -0.00029 -0.00023 -0.00023 -0.00027 -0.00027 -0.00027 -0.00031 -0.00019 -0.00018 -0.00019 -0.00017 -0.00016 -0.00017 -0.00014 -0.00014 -0.00014 0.00000 -0.00002 0.00006 0.00003 0.00003 0.00005 -0.00002 -0.00000 -0.00009 -0.00008 -0.00008 -0.00010 -0.00009 -0.00009 -0.00008 -0.00007 -0.00007 -0.00005 -0.00003 -0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00004 0.00001 -0.00004 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00002 -0.00003 0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00003 -0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00005 0.00001 -0.00003 0.00002 0.00006 -0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00023 0.00021 0.00027 -0.00017 -0.00018 -0.00016 -0.00019 -0.00021 -0.00023 0.00008 0.00009 0.00004 -0.00011 -0.00002 -0.00009 -0.00016 -0.00011 -0.00021 -0.00028 -0.00023 0.00010 0.00001 0.00021 0.00011 -0.00007 0.00004 -0.00014 -0.00003 0.00013 0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00005 -0.00002 -0.00006 0.00003 -0.00004 -0.00003 -0.00008 0.00001 -0.00005 0.00002 -0.00003 0.00005 0.00005 0.00008 0.00004 0.00004 0.00007 0.00007 0.00006 0.00009 -0.00024 -0.00025 -0.00029 -0.00023 -0.00023 -0.00027 -0.00027 -0.00027 -0.00031 -0.00019 -0.00018 -0.00019 -0.00017 -0.00016 -0.00017 -0.00014 -0.00014 -0.00014 0.00000 -0.00002 0.00006 0.00003 0.00003 0.00005 -0.00002 -0.00000 -0.00009 -0.00008 -0.00008 -0.00010 -0.00009 -0.00009 -0.00008 -0.00007 -0.00007 -0.00005 -0.00003 -0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 3.33602 3.32934 2.68023 2.74026 2.68620 2.71688 2.57091 2.74307 2.54435 2.49579 2.50383 2.57560 2.91732 2.89932 2.87182 2.86384 2.07208 2.07109 2.05855 2.89460 2.07150 2.07331 2.06039 2.05376 2.64852 2.64140 2.89011 2.07215 2.06890 2.63216 2.62795 2.04417 2.06795 2.07031 2.06999 2.62460 2.04381 2.62344 2.04535 2.03736 2.03988 1.90426 1.88035 2.12290 1.91129 2.24452 1.79400 1.79630 1.86227 1.95526 1.91208 1.85787 1.94316 1.93186 1.77125 1.91317 1.89195 2.02310 1.92358 1.93111 1.78953 1.92504 1.88435 1.94745 1.98723 1.92457 1.97735 1.89524 1.87972 1.92155 1.91585 1.87066 1.94356 1.90029 1.88440 1.89283 1.93638 1.90588 2.16141 2.07558 2.04617 1.96279 1.90435 1.90389 1.91600 1.91529 1.85855 2.13244 2.02441 2.12633 2.13375 2.06903 2.08039 1.94268 1.94095 1.93886 1.88035 1.87930 1.87884 2.07229 2.10218 2.10871 2.06868 2.10493 2.10958 1.92314 2.14214 2.21790 2.07574 2.08838 2.11906 2.00001 2.12716 2.15599 -0.12271 1.90399 -2.22828 0.44910 2.59731 -1.57637 -0.28518 -2.37595 1.80037 0.55440 -1.52156 2.65770 -3.05562 -0.00738 1.60848 -2.58852 -0.52133 -1.42043 0.66575 2.73294 0.00875 -3.13290 3.04860 -0.09305 0.00383 -3.13015 -0.00593 3.13572 0.00119 3.13503 -0.93968 -3.03029 1.15975 1.08969 -1.00092 -3.09406 -3.07939 1.11318 -0.97996 -0.90389 2.24657 -2.95958 0.19087 1.26078 -1.87195 -0.59902 1.46113 -2.62967 -2.67003 -0.60987 1.58251 1.40309 -2.81994 -0.62756 1.12328 -1.01736 -3.03761 3.11454 0.97391 -1.04634 -0.96236 -3.10299 1.15995 3.13657 1.00628 -1.01755 -1.02064 3.13226 1.10843 1.03465 -1.09564 -3.11947 -0.00678 3.13672 3.12609 -0.01359 -3.13705 -0.00166 0.01282 -3.13498 3.14080 -1.04558 1.04674 -1.01871 1.07809 -3.11278 1.01822 3.11502 -1.07585 -3.13432 0.00864 0.00548 -3.13475 -0.00390 3.13578 -3.13925 0.00043 -3.13988 0.00408 0.00034 -3.13888 3.13912 -0.00487 -0.00055 3.13865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001383 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.897863e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7654 1.7618 1.4183 1.4501 1.4215 1.4377 1.3605 1.4516 1.3464 1.3207 1.325 1.363 1.5438 1.5343 1.5197 1.5155 1.0965 1.096 1.0893 1.5318 1.0962 1.0972 1.0903 1.0868 1.4015 1.3978 1.5294 1.0965 1.0948 1.3929 1.3907 1.0817 1.0943 1.0956 1.0954 1.3889 1.0815 1.3883 1.0824 1.0781 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.1048 107.7369 121.6308 109.508 128.6039 102.7889 102.9204 106.7005 112.0266 109.555 106.4491 111.3364 110.6852 101.4838 109.6162 108.4002 115.9164 110.2145 110.644 102.5329 110.2966 107.9656 111.5813 113.8616 110.2673 113.295 108.5874 107.7011 110.0972 109.7712 107.1792 111.3583 108.8816 107.9671 108.4524 110.9456 109.1952 123.8408 118.9216 117.2358 112.46 109.1112 109.0853 109.7784 109.7377 106.4862 122.1789 115.9903 121.8307 122.2554 118.5473 119.1964 111.3077 111.2085 111.0888 107.7352 107.6757 107.6489 118.7333 120.446 120.8207 118.5268 120.6024 120.8707 110.1881 122.737 127.0748 118.9313 119.6555 121.4131 114.5923 121.8775 123.5287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -7.0437 109.0787 -127.6866 25.7412 148.8255 -90.31 -16.3287 -136.12 103.1671 31.7605 -87.1838 152.273 -175.0677 -0.422 92.1645 -148.3018 -29.8636 -81.373 38.1607 156.599 0.4952 -179.5023 174.66 -5.3376 0.2233 -179.3464 -0.3321 179.6654 0.0609 179.6225 -53.8379 -173.6261 66.4497 62.4366 -57.3517 -177.2759 -176.433 63.7788 -56.1454 -51.7873 128.7235 -169.5716 10.9392 72.236 -107.2532 -34.3245 83.7141 -150.6735 -152.9838 -34.9452 90.6672 80.3869 -161.5745 -35.9621 64.3729 -58.2763 -174.0255 178.4632 55.814 -59.9352 -55.1235 -177.7726 66.4781 179.723 57.6664 -58.2904 -58.4685 179.4749 63.5181 59.2892 -62.7674 -178.7241 -0.3887 179.7223 179.1085 -0.7806 -179.7416 -0.098 0.7356 -179.6208 179.9598 -59.9027 59.9784 -58.3625 61.7751 -178.3438 58.3439 178.4815 -61.6374 -179.5804 0.4969 0.3151 -179.6076 -0.2231 179.6656 -179.8645 0.0242 -179.9022 0.2339 0.0202 -179.8437 179.8575 -0.2796 -0.0309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2148.4298781483 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0466131739 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.387374 0.000000 3.036644 6.725461 0.000000 4.601495 6.705206 2.278359 0.000000 4.450494 8.234848 2.870785 2.847105 0.000000 4.501704 8.997483 3.154023 3.895917 1.360493 0.000000 6.490765 10.303076 4.430228 4.141472 2.190816 2.258344 0.000000 3.203684 6.094915 1.418310 1.421476 2.474404 3.312576 4.329932 0.000000 4.458086 7.740847 1.450094 2.307536 3.299772 3.556388 4.170546 2.336808 0.000000 5.120452 7.327664 2.299935 1.437715 3.661296 4.383694 4.514102 2.309290 1.519690 0.000000 4.958110 8.174375 2.423839 3.668291 4.699528 4.688815 5.407157 3.602641 1.515481 2.572798 0.000000 3.451622 6.810739 2.457086 2.376279 1.451572 2.455484 3.603184 1.543800 3.364203 3.502100 4.737099 0.000000 2.777809 4.561697 2.412930 2.441627 3.820505 4.628612 5.809427 1.534253 3.490116 3.264097 4.416775 2.531910 0.000000 4.918352 8.888496 2.997455 4.797885 5.058873 4.630091 5.691530 4.391182 2.545380 3.930761 1.531751 5.240756 5.210771 0.000000 1.765372 4.013567 2.999622 3.762962 4.565470 5.096151 6.673334 2.590985 4.310439 4.434790 4.970202 3.255023 1.401538 5.443868 0.000000 4.047162 4.016079 3.540883 2.740048 4.751667 5.755691 6.582585 2.526257 4.285307 3.566593 5.176959 3.496288 1.397778 6.213379 2.389814 0.000000 5.960608 9.613307 4.390979 6.134511 6.588228 6.117335 7.130129 5.773766 3.904211 5.117205 2.544644 6.722827 6.403926 1.529380 6.506084 7.316364 0.000000 2.685480 2.720394 4.319591 4.872429 5.893530 6.462597 8.018384 3.870913 5.549643 5.520893 6.064478 4.521389 2.442059 6.562586 1.392887 2.776545 7.457300 0.000000 4.545632 2.729785 4.716871 4.123067 6.040051 7.000466 7.940778 3.827623 5.529842 4.841623 6.237530 4.700086 2.441829 7.222151 2.782308 1.390656 8.183283 2.422026 0.000000 5.738324 9.118808 3.749444 3.066320 1.346407 2.210692 1.324976 3.296230 3.706129 3.764793 5.136698 2.521648 4.701394 5.660607 5.662488 5.373593 7.161084 6.954628 6.717268 0.000000 3.987340 1.761831 5.009697 4.994847 6.505420 7.282960 8.558197 4.333154 6.046880 5.668573 6.606655 5.099742 2.799896 7.355267 2.393563 2.388560 8.228095 1.388884 1.388271 7.390547 0.000000 5.791057 10.172237 4.064136 4.483931 2.095394 1.320702 1.362954 4.262225 4.030979 4.789567 5.105097 3.490856 5.702011 5.046097 6.315763 6.711385 6.474068 7.692980 8.024159 2.102566 8.434508 0.000000 4.975074 8.646068 2.075781 2.726295 2.851723 2.912043 3.250470 2.828991 1.096498 2.159473 2.161180 3.389337 4.219106 2.769550 5.040277 5.070504 4.198962 6.358859 6.382700 3.060111 6.916507 3.107337 0.000000 5.256902 6.781192 2.762561 2.088386 4.614749 5.332795 5.606997 2.796366 2.176207 1.095979 2.702281 4.209967 3.256566 4.176106 4.356646 3.298971 5.137326 5.239984 4.388374 4.814804 5.232939 5.834660 3.063498 0.000000 6.147515 8.251981 3.246342 2.054227 4.010803 4.747509 4.344799 3.203183 2.198975 1.089343 3.124213 4.140368 4.247321 4.473705 5.478646 4.403477 5.598019 6.556360 5.675890 3.737901 6.619221 4.867396 2.421543 1.793033 0.000000 4.769452 7.414247 2.642607 3.831575 5.291940 5.414760 6.272508 3.696988 2.134803 2.783558 1.096196 5.037375 4.129714 2.168369 4.578347 4.758705 2.783722 5.492561 5.646511 5.829905 5.952250 5.991020 3.054864 2.485181 3.505285 0.000000 6.038555 8.977121 3.354773 4.117759 5.290496 5.313512 5.626520 4.375037 2.124035 2.801040 1.097152 5.487765 5.258684 2.164937 5.948497 5.850599 2.785512 7.013465 6.929574 5.476357 7.432395 5.493611 2.507472 2.905018 2.985080 1.765175 0.000000 4.154950 6.682419 3.370697 2.580215 2.078510 3.283231 3.973312 2.153521 4.160936 3.938375 5.589010 1.090318 2.779770 6.239871 3.625997 3.363140 7.711769 4.699090 4.496293 2.730875 5.043530 4.146219 4.207872 4.586889 4.459931 5.822187 6.263431 0.000000 2.761250 6.661728 2.786556 3.332345 2.064336 2.566158 4.224267 2.182668 3.961766 4.350986 5.161907 1.086807 2.754849 5.410191 2.982170 3.905311 6.846417 4.212942 4.918412 3.327607 5.024079 3.801514 4.014605 4.965774 5.089783 5.407689 6.036420 1.774583 0.000000 5.431255 9.706163 3.365267 5.015321 4.801610 4.187369 5.065937 4.688852 2.769257 4.209197 2.156031 5.282280 5.743630 1.096534 6.065882 6.789858 2.162485 7.286034 7.906586 5.271757 8.104585 4.365621 2.541356 4.686769 4.567823 3.067184 2.505313 6.293011 5.483294 0.000000 3.973559 8.289594 2.652557 4.780876 4.794088 4.303145 5.763313 4.061227 2.772978 4.196136 2.154427 4.807166 4.733659 1.094819 4.733121 5.878454 2.160686 5.842059 6.815385 5.628703 6.779140 4.963857 3.073727 4.440819 4.920814 2.513345 3.063317 5.849399 4.776929 1.755672 0.000000 4.912563 4.867689 3.786483 2.316128 4.693659 5.827045 6.273395 2.685568 4.207728 3.159660 5.205788 3.633968 2.137534 6.407643 3.370133 1.081727 7.543781 3.858271 2.138148 5.046806 3.368415 6.612743 4.915458 2.933473 3.792209 4.888531 5.708628 3.360971 4.296838 6.897396 6.237929 0.000000 6.261307 10.252431 5.049593 6.959275 7.056414 6.396816 7.547702 6.464923 4.717905 6.043121 3.498686 7.257949 7.101813 2.180101 7.058212 8.120004 1.094314 8.004890 8.967379 7.693981 8.896602 6.735607 4.876260 6.139470 6.533570 3.789638 3.789623 8.296651 7.254443 2.506323 2.504736 8.417297 0.000000 6.907658 10.334400 5.004157 6.463016 7.063490 6.642277 7.339515 6.327859 4.223250 5.286243 2.810974 7.312865 7.050795 2.179806 7.312275 7.850735 1.095563 8.276318 8.762097 7.454080 8.938033 6.819216 4.431177 5.295481 5.574460 3.143028 2.604818 8.258289 7.563678 2.527087 3.078713 7.946790 1.768670 0.000000 5.820570 9.006096 4.550141 6.279989 7.055578 6.713369 7.838017 5.872548 4.224421 5.274965 2.809677 6.972307 6.247743 2.178181 6.240986 7.070188 1.095396 7.027313 7.783243 7.709949 7.746082 7.216767 4.757108 5.077381 5.868633 2.601949 3.149611 7.920451 7.061769 3.079379 2.522864 7.376370 1.767863 1.768569 0.000000 2.792342 2.861775 5.019548 5.850017 6.604041 7.019077 8.751926 4.742575 6.308156 6.446367 6.694345 5.272282 3.419180 6.996324 2.153273 3.858080 7.782353 1.081538 3.402637 7.752589 2.153593 8.295910 7.093358 6.170616 7.505511 6.103648 7.691869 5.516618 4.782562 7.742363 6.173129 4.939806 8.215406 8.678278 7.300410 0.000000 5.627805 2.879007 5.618489 4.717910 6.834746 7.881357 8.625108 4.679827 6.277147 5.390972 6.970823 5.542612 3.419213 8.067473 3.864657 2.153584 8.984284 3.403830 1.082354 7.371503 2.154243 8.834877 7.131096 4.850239 6.100535 6.348170 7.555663 5.207931 5.857076 8.756393 7.744194 2.469363 9.822669 9.486919 8.553800 4.298630 0.000000 6.231064 8.972041 4.199206 2.882672 2.131938 3.236531 2.154127 3.467118 4.084349 3.721461 5.559615 2.845803 4.732472 6.312947 5.855277 5.128068 7.787245 7.050391 6.449831 1.078124 7.286176 3.160222 3.605991 4.703395 3.554089 6.150639 5.814889 2.682465 3.801049 6.020218 6.337318 4.621935 8.420260 8.020917 8.261006 7.935694 6.970074 0.000000 6.401978 11.056253 4.797773 5.464118 3.136435 2.101254 2.155965 5.195569 4.689500 5.614038 5.538731 4.478539 6.616364 5.221154 7.123826 7.688283 6.527127 8.504047 8.987254 3.144638 9.328456 1.079461 3.707763 6.638670 5.657771 6.494567 5.870559 5.183956 4.655916 4.383657 5.175161 7.626340 6.636761 6.839073 7.372275 9.032741 9.827751 4.173973 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0176,.501,2.3491;-5.7772,.0709,-.138;.9286,.5612,.0189;.67,-.9273,-1.6865;2.1728,-1.9828,.4892;2.9605,-1.3952,1.4301;4.2275,-2.3908,-.1522;.2723,-.6401,-.3523;1.8643,.9329,-1.0247;1.2393,.2706,-2.2414;1.9885,2.4422,-1.0828;.7285,-1.8385,.5074;-1.2465,-.4478,-.2516;2.591,3.0497,.1876;-1.8966,.0483,.8866;-2.0454,-.7919,-1.3457;2.7138,4.572,.1059;-3.2793,.2114,.9303;-3.4278,-.6414,-1.3318;2.9472,-2.564,-.4464;-4.0282,-.1356,-.1867;4.1798,-1.6697,1.0034;2.8341,.4736,-.7996;.4544,.8958,-2.6821;1.9609,-.022,-3.0032;.9956,2.8675,-1.2695;2.6159,2.6922,-1.9474;.2782,-2.7451,.1024;.4169,-1.7159,1.5413;3.5784,2.6068,.364;1.9692,2.7745,1.0457;-1.5661,-1.183,-2.2331;3.1452,4.9859,1.0224;3.3543,4.8736,-.7302;1.734,5.0391,-.041;-3.7572,.6022,1.8183;-4.0203,-.9116,-2.1964;2.5408,-3.0858,-1.2977;5.0582,-1.3479,1.542; 0.3549855 0.1464669 0.1295552 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.35D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.37D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 615 614 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27268486389 -1817.27268486 1 1.811343513043e+03 -8.573022545398e+03 2.796028434998e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.57D+02 5.57D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.21D+01 7.20D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.12D-01 5.40D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.83D-03 3.07D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.54D-06 2.61D-04. 107 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.61D-08 1.24D-05. 46 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.60D-11 3.95D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.25D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 9.91D-15 Solved reduced A of dimension 741 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.049 -4.704 236.319 10.077 30.787 289.963 390.990 -6.327 258.863 9.479 43.472 340.632 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT134359.900S Thu Sep 9 06:12:17 2021 -101.56494 -101.56207 -19.14895 -19.14094 -14.40656 -14.34498 -14.31420 -10.30470 -10.25727 -10.25291 -10.24195 -10.22693 -10.22395 -10.22306 -10.22305 -10.20961 -10.20260 -10.19633 -10.19571 -10.16491 -10.15873 -10.15066 -9.47948 -9.47698 -7.24403 -7.24161 -7.23439 -7.23398 -7.23189 -7.23125 -1.11043 -1.08703 -1.01080 -0.91896 -0.91381 -0.88317 -0.85490 -0.84045 -0.81645 -0.78183 -0.76097 -0.74501 -0.73312 -0.68647 -0.65248 -0.63609 -0.63048 -0.61595 -0.60620 -0.59474 -0.57753 -0.55007 -0.54083 -0.52696 -0.50532 -0.49396 -0.48831 -0.47413 -0.46711 -0.46299 -0.45059 -0.44645 -0.44011 -0.43657 -0.42482 -0.42292 -0.41664 -0.41176 -0.40034 -0.38963 -0.38597 -0.37834 -0.37229 -0.36938 -0.36041 -0.34265 -0.33916 -0.33290 -0.32921 -0.32527 -0.32356 -0.31830 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2.52406 2.53505 2.54842 2.55512 2.56457 2.56920 2.58620 2.59616 2.60262 2.61161 2.61919 2.62232 2.64356 2.64986 2.65661 2.66600 2.67444 2.68483 2.69627 2.70199 2.70907 2.71966 2.73210 2.73984 2.74436 2.77287 2.77859 2.78221 2.79395 2.79925 2.80253 2.81411 2.82709 2.83238 2.83464 2.85123 2.86492 2.87592 2.88286 2.89819 2.90594 2.91803 2.92448 2.93689 2.94953 2.96267 2.97582 2.99968 3.00106 3.02561 3.05610 3.07443 3.07918 3.09001 3.11310 3.12359 3.13146 3.15071 3.16970 3.18745 3.19329 3.20229 3.22346 3.23292 3.26014 3.28261 3.34220 3.38606 3.42904 3.43898 3.50713 3.52062 3.53177 3.55342 3.57282 3.67285 3.67524 3.68699 3.78031 3.80634 3.80866 3.81191 3.81967 3.83828 3.84043 3.86060 3.87091 3.88964 3.95544 3.99967 4.01033 4.06880 4.07786 4.10442 4.13025 4.14581 4.17326 4.20236 4.27227 4.28951 4.32083 4.40866 4.46485 4.64676 4.81251 4.82743 5.09719 5.22685 5.25702 5.44203 5.44980 5.52108 5.56972 5.77773 9.76844 9.83649 23.48128 23.74882 23.85230 23.86994 23.88348 23.89226 23.89992 23.93178 23.94386 23.95293 23.96816 23.98263 24.03237 24.06568 24.15264 25.82655 25.95933 26.11038 26.37299 26.58409 26.76598 35.48625 35.54503 35.67958 49.97314 50.01328 215.75916 215.84097 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 39 Cl Cl O O N N N C 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 0.453883 0.391064 0.182994 -0.042232 0.160088 -0.123075 -0.244920 -0.358604 0.434781 -0.484481 -0.765984 -0.826976 0.267643 -0.019155 -0.524020 -0.363372 -0.676176 -0.113370 -0.885718 -0.015236 0.511850 -0.033038 0.215957 0.190797 0.210566 0.172007 0.169726 0.223146 0.230104 0.151297 0.159947 0.174615 0.147532 0.142725 0.143987 0.193864 0.183483 0.190872 0.173429 -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 21 22 Cl Cl O O N N N C C C C C C C C C C C C C C C 0.453883 0.391064 0.182994 -0.042232 0.160088 -0.123075 -0.244920 -0.358604 0.650738 -0.083119 -0.424251 -0.373726 0.267643 0.292089 -0.524020 -0.188757 -0.241932 0.080494 -0.702235 0.175636 0.511850 0.140391 -0.00000 -7.11482913e-01 1.33401279e-01 -1.63246205e+00 3.66049043e+02 -4.70371186e+00 2.36318507e+02 1.00767719e+01 3.07865878e+01 2.89963106e+02 -11.2232 -8.7533 -0.0020 -0.0017 -0.0009 11.8034 23.0515 31.3176 41.8082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9731 31.2497 41.7596 47.3662 61.7630 67.2213 83.2282 104.2064 104.9099 151.6114 158.0304 169.4579 195.9088 202.2483 246.1989 254.3238 260.4705 296.4203 331.1344 338.1932 373.4902 378.7568 402.0834 409.9790 458.9371 489.4004 502.5744 528.5604 573.8150 628.5721 656.7528 673.9729 678.3745 690.5654 716.9263 745.3704 757.0303 794.8716 815.1630 842.7755 857.1310 874.6248 885.7173 898.8305 900.3610 904.5890 916.2984 948.3500 979.4481 988.2902 1012.2211 1016.9307 1025.1554 1038.5465 1055.3754 1068.1001 1079.7227 1107.6331 1117.7751 1140.8993 1143.8867 1152.7818 1166.6978 1179.5885 1207.4290 1225.1659 1231.9251 1245.5247 1270.9379 1286.5478 1289.5078 1295.0108 1307.7133 1332.1464 1333.1478 1350.9692 1375.5721 1387.2207 1391.3335 1395.5702 1407.1735 1408.7687 1432.9661 1456.8106 1463.1906 1478.3295 1481.3828 1486.7992 1493.6421 1497.9947 1498.3079 1531.7879 1592.1730 1619.7154 3008.9519 3012.1443 3015.5091 3017.9274 3027.6457 3042.1361 3058.4229 3075.6146 3077.3371 3097.7717 3126.4944 3168.6966 3201.3428 3213.1823 3214.6006 3247.4332 3266.7986 6.0587 6.6235 6.5576 5.5832 4.2123 3.1435 2.0886 4.9791 3.6997 5.7936 5.0322 6.4852 4.5644 5.0972 5.9630 3.5656 1.3583 5.3861 4.7784 6.9065 4.7146 2.9891 8.6277 2.6259 3.6136 3.4503 3.7951 5.3555 4.4154 3.9900 3.5466 4.7840 4.6053 3.7985 5.6124 4.3900 1.1654 7.1902 5.1630 1.4791 1.9354 1.4928 1.4499 1.5658 1.6608 2.0414 2.5803 7.0005 4.1247 1.4475 2.0783 3.4511 5.4125 2.9006 3.1241 3.2586 3.2093 2.3287 2.7064 2.0120 2.4063 2.9608 1.6307 2.1952 1.9236 1.7798 2.0804 1.6867 1.2949 2.0016 1.7087 1.2787 6.0913 1.1380 2.1572 1.5078 1.2140 1.8811 1.4109 1.8720 2.6889 1.2845 1.6536 1.3363 1.0879 2.4650 1.0539 1.0397 2.4175 1.0967 1.0965 3.7698 7.6076 6.4025 1.0478 1.0472 1.0674 1.0783 1.0720 1.0952 1.1030 1.1036 1.1010 1.0637 1.1003 1.1039 1.0898 1.0934 1.0947 1.0966 1.1003 0.0019 0.0038 0.0067 0.0074 0.0095 0.0084 0.0085 0.0319 0.0240 0.0785 0.0740 0.1097 0.1032 0.1228 0.2130 0.1359 0.0543 0.2788 0.3087 0.4654 0.3875 0.2526 0.8218 0.2600 0.4484 0.4869 0.5648 0.8815 0.8566 0.9288 0.9013 1.2803 1.2487 1.0673 1.6996 1.4370 0.3935 2.6766 2.0213 0.6190 0.8378 0.6728 0.6702 0.7453 0.7932 0.9842 1.2764 3.7095 2.3313 0.8330 1.2546 2.1028 3.3514 1.8433 2.0501 2.1903 2.2043 1.6833 1.9923 1.5430 1.8551 2.3182 1.3078 1.7996 1.6523 1.5740 1.8602 1.5417 1.2324 1.9520 1.6740 1.2635 6.1374 1.1898 2.2589 1.6214 1.3535 2.1328 1.6092 2.1481 3.1371 1.5020 2.0006 1.6710 1.3723 3.1740 1.3626 1.3541 3.1777 1.4500 1.4503 5.2115 11.3625 9.8964 5.5895 5.5979 5.7187 5.7863 5.7898 5.9717 6.0790 6.1508 6.1429 6.0142 6.3366 6.5307 6.5803 6.6514 6.6647 6.8134 6.9184 0.5281 0.7541 1.6672 2.0037 1.6741 1.2800 0.0196 1.6408 2.6261 0.9054 1.2296 0.0752 0.7847 2.2873 1.4758 3.5029 0.4723 2.7187 0.7787 3.6200 1.9781 2.4911 8.4690 0.7378 12.3260 26.7690 27.2864 11.2080 5.9570 15.5499 11.1005 26.7551 29.3827 21.9167 2.1753 7.3298 6.8610 104.8712 17.5920 34.7778 50.7597 23.9882 26.3823 7.3219 33.7100 5.6803 40.6293 15.5357 69.1985 4.4542 56.7095 38.9584 110.7385 52.3410 70.3494 58.8367 22.3000 54.7469 56.3778 65.0981 39.0092 123.3403 6.9573 92.9927 15.6947 21.6223 103.2117 48.3690 7.9083 12.1767 38.2717 3.4920 9.1626 1.1585 11.3145 3.5471 5.5997 14.5357 0.8720 6.4694 49.2445 6.3741 1.8778 31.4170 5.1029 22.7396 1.9593 11.3250 91.1539 3.5866 18.4522 106.2565 46.1633 103.3136 22.0568 27.2138 57.4879 24.3566 82.6888 26.2169 17.9728 140.2545 68.0139 11.6999 29.5405 0.1219 0.1378 3.2757 1.1127 1.2721 4.5679 0.04 -0.11 0.04 0.06 0.20 -0.05 0.03 -0.07 0.02 0.03 -0.07 0.02 0.04 -0.04 0.01 0.03 -0.05 0.03 0.05 0.01 0.01 0.03 -0.07 0.02 -0.04 -0.01 -0.02 -0.04 -0.05 0.00 -0.16 0.00 -0.03 0.04 -0.07 0.02 0.03 -0.06 0.02 -0.19 0.06 -0.05 0.04 -0.04 0.02 0.03 -0.00 0.01 -0.33 0.08 -0.06 0.05 0.03 0.00 0.04 0.07 -0.01 0.06 -0.01 0.00 0.05 0.09 -0.02 0.04 -0.02 0.02 -0.00 0.06 -0.05 -0.09 -0.09 0.02 -0.05 -0.02 -0.02 -0.20 -0.08 -0.01 -0.20 0.05 -0.05 0.05 -0.07 0.01 0.04 -0.08 0.02 -0.14 0.16 -0.07 -0.14 0.01 -0.03 0.02 -0.01 0.01 -0.35 0.12 -0.07 -0.38 0.13 -0.08 -0.38 -0.02 -0.04 0.05 0.04 -0.00 0.03 0.11 -0.02 0.07 -0.00 -0.01 0.03 -0.01 0.03 0.02 -0.14 0.01 -0.02 0.09 0.03 -0.04 -0.04 -0.05 -0.05 -0.04 -0.05 0.01 0.05 0.01 -0.10 0.03 0.11 0.08 0.32 0.08 -0.04 -0.05 -0.04 -0.03 -0.06 -0.05 -0.05 -0.04 -0.05 0.02 -0.07 -0.03 -0.00 -0.05 -0.06 -0.03 -0.05 -0.02 0.09 -0.11 -0.04 -0.01 -0.07 0.00 -0.05 0.00 -0.02 0.18 -0.12 -0.03 -0.01 -0.03 0.02 -0.05 0.04 -0.01 0.12 0.23 -0.01 -0.02 0.02 0.01 -0.05 0.19 0.15 -0.04 -0.09 -0.05 -0.05 -0.02 -0.03 -0.06 -0.03 -0.06 0.04 -0.02 0.00 0.01 -0.08 -0.04 0.08 -0.07 -0.13 -0.06 -0.12 -0.07 0.06 -0.17 -0.06 0.09 -0.08 -0.03 -0.07 0.02 -0.04 0.22 -0.15 -0.03 0.18 -0.15 -0.04 0.20 -0.06 -0.00 0.01 -0.05 0.03 -0.06 0.08 -0.01 0.21 0.28 -0.09 -0.11 0.21 0.23 0.11 0.11 -0.10 0.01 -0.06 0.11 0.05 -0.03 -0.05 0.01 0.04 -0.10 -0.04 -0.04 -0.02 -0.12 -0.20 0.15 0.02 0.00 0.13 0.01 0.01 -0.09 0.02 0.02 -0.06 -0.01 0.05 -0.07 -0.02 0.03 -0.01 -0.04 -0.03 -0.12 0.02 0.04 -0.07 -0.06 0.00 0.02 0.06 0.07 -0.06 -0.02 -0.00 -0.03 -0.15 0.01 0.10 0.06 0.04 -0.01 -0.02 -0.03 0.02 0.04 0.08 -0.03 0.02 -0.01 0.04 -0.09 -0.17 0.24 0.03 0.03 -0.10 -0.01 0.06 -0.04 -0.02 0.08 -0.09 -0.03 0.01 -0.01 -0.02 0.08 0.00 -0.02 -0.01 -0.20 -0.11 -0.09 -0.14 -0.04 0.05 0.00 -0.05 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Gaussian 16 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RR CONF117 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2148.4298781483 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0466131739 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.387374 0.000000 3.036644 6.725461 0.000000 4.601495 6.705206 2.278359 0.000000 4.450494 8.234848 2.870785 2.847105 0.000000 4.501704 8.997483 3.154023 3.895917 1.360493 0.000000 6.490765 10.303076 4.430228 4.141472 2.190816 2.258344 0.000000 3.203684 6.094915 1.418310 1.421476 2.474404 3.312576 4.329932 0.000000 4.458086 7.740847 1.450094 2.307536 3.299772 3.556388 4.170546 2.336808 0.000000 5.120452 7.327664 2.299935 1.437715 3.661296 4.383694 4.514102 2.309290 1.519690 0.000000 4.958110 8.174375 2.423839 3.668291 4.699528 4.688815 5.407157 3.602641 1.515481 2.572798 0.000000 3.451622 6.810739 2.457086 2.376279 1.451572 2.455484 3.603184 1.543800 3.364203 3.502100 4.737099 0.000000 2.777809 4.561697 2.412930 2.441627 3.820505 4.628612 5.809427 1.534253 3.490116 3.264097 4.416775 2.531910 0.000000 4.918352 8.888496 2.997455 4.797885 5.058873 4.630091 5.691530 4.391182 2.545380 3.930761 1.531751 5.240756 5.210771 0.000000 1.765372 4.013567 2.999622 3.762962 4.565470 5.096151 6.673334 2.590985 4.310439 4.434790 4.970202 3.255023 1.401538 5.443868 0.000000 4.047162 4.016079 3.540883 2.740048 4.751667 5.755691 6.582585 2.526257 4.285307 3.566593 5.176959 3.496288 1.397778 6.213379 2.389814 0.000000 5.960608 9.613307 4.390979 6.134511 6.588228 6.117335 7.130129 5.773766 3.904211 5.117205 2.544644 6.722827 6.403926 1.529380 6.506084 7.316364 0.000000 2.685480 2.720394 4.319591 4.872429 5.893530 6.462597 8.018384 3.870913 5.549643 5.520893 6.064478 4.521389 2.442059 6.562586 1.392887 2.776545 7.457300 0.000000 4.545632 2.729785 4.716871 4.123067 6.040051 7.000466 7.940778 3.827623 5.529842 4.841623 6.237530 4.700086 2.441829 7.222151 2.782308 1.390656 8.183283 2.422026 0.000000 5.738324 9.118808 3.749444 3.066320 1.346407 2.210692 1.324976 3.296230 3.706129 3.764793 5.136698 2.521648 4.701394 5.660607 5.662488 5.373593 7.161084 6.954628 6.717268 0.000000 3.987340 1.761831 5.009697 4.994847 6.505420 7.282960 8.558197 4.333154 6.046880 5.668573 6.606655 5.099742 2.799896 7.355267 2.393563 2.388560 8.228095 1.388884 1.388271 7.390547 0.000000 5.791057 10.172237 4.064136 4.483931 2.095394 1.320702 1.362954 4.262225 4.030979 4.789567 5.105097 3.490856 5.702011 5.046097 6.315763 6.711385 6.474068 7.692980 8.024159 2.102566 8.434508 0.000000 4.975074 8.646068 2.075781 2.726295 2.851723 2.912043 3.250470 2.828991 1.096498 2.159473 2.161180 3.389337 4.219106 2.769550 5.040277 5.070504 4.198962 6.358859 6.382700 3.060111 6.916507 3.107337 0.000000 5.256902 6.781192 2.762561 2.088386 4.614749 5.332795 5.606997 2.796366 2.176207 1.095979 2.702281 4.209967 3.256566 4.176106 4.356646 3.298971 5.137326 5.239984 4.388374 4.814804 5.232939 5.834660 3.063498 0.000000 6.147515 8.251981 3.246342 2.054227 4.010803 4.747509 4.344799 3.203183 2.198975 1.089343 3.124213 4.140368 4.247321 4.473705 5.478646 4.403477 5.598019 6.556360 5.675890 3.737901 6.619221 4.867396 2.421543 1.793033 0.000000 4.769452 7.414247 2.642607 3.831575 5.291940 5.414760 6.272508 3.696988 2.134803 2.783558 1.096196 5.037375 4.129714 2.168369 4.578347 4.758705 2.783722 5.492561 5.646511 5.829905 5.952250 5.991020 3.054864 2.485181 3.505285 0.000000 6.038555 8.977121 3.354773 4.117759 5.290496 5.313512 5.626520 4.375037 2.124035 2.801040 1.097152 5.487765 5.258684 2.164937 5.948497 5.850599 2.785512 7.013465 6.929574 5.476357 7.432395 5.493611 2.507472 2.905018 2.985080 1.765175 0.000000 4.154950 6.682419 3.370697 2.580215 2.078510 3.283231 3.973312 2.153521 4.160936 3.938375 5.589010 1.090318 2.779770 6.239871 3.625997 3.363140 7.711769 4.699090 4.496293 2.730875 5.043530 4.146219 4.207872 4.586889 4.459931 5.822187 6.263431 0.000000 2.761250 6.661728 2.786556 3.332345 2.064336 2.566158 4.224267 2.182668 3.961766 4.350986 5.161907 1.086807 2.754849 5.410191 2.982170 3.905311 6.846417 4.212942 4.918412 3.327607 5.024079 3.801514 4.014605 4.965774 5.089783 5.407689 6.036420 1.774583 0.000000 5.431255 9.706163 3.365267 5.015321 4.801610 4.187369 5.065937 4.688852 2.769257 4.209197 2.156031 5.282280 5.743630 1.096534 6.065882 6.789858 2.162485 7.286034 7.906586 5.271757 8.104585 4.365621 2.541356 4.686769 4.567823 3.067184 2.505313 6.293011 5.483294 0.000000 3.973559 8.289594 2.652557 4.780876 4.794088 4.303145 5.763313 4.061227 2.772978 4.196136 2.154427 4.807166 4.733659 1.094819 4.733121 5.878454 2.160686 5.842059 6.815385 5.628703 6.779140 4.963857 3.073727 4.440819 4.920814 2.513345 3.063317 5.849399 4.776929 1.755672 0.000000 4.912563 4.867689 3.786483 2.316128 4.693659 5.827045 6.273395 2.685568 4.207728 3.159660 5.205788 3.633968 2.137534 6.407643 3.370133 1.081727 7.543781 3.858271 2.138148 5.046806 3.368415 6.612743 4.915458 2.933473 3.792209 4.888531 5.708628 3.360971 4.296838 6.897396 6.237929 0.000000 6.261307 10.252431 5.049593 6.959275 7.056414 6.396816 7.547702 6.464923 4.717905 6.043121 3.498686 7.257949 7.101813 2.180101 7.058212 8.120004 1.094314 8.004890 8.967379 7.693981 8.896602 6.735607 4.876260 6.139470 6.533570 3.789638 3.789623 8.296651 7.254443 2.506323 2.504736 8.417297 0.000000 6.907658 10.334400 5.004157 6.463016 7.063490 6.642277 7.339515 6.327859 4.223250 5.286243 2.810974 7.312865 7.050795 2.179806 7.312275 7.850735 1.095563 8.276318 8.762097 7.454080 8.938033 6.819216 4.431177 5.295481 5.574460 3.143028 2.604818 8.258289 7.563678 2.527087 3.078713 7.946790 1.768670 0.000000 5.820570 9.006096 4.550141 6.279989 7.055578 6.713369 7.838017 5.872548 4.224421 5.274965 2.809677 6.972307 6.247743 2.178181 6.240986 7.070188 1.095396 7.027313 7.783243 7.709949 7.746082 7.216767 4.757108 5.077381 5.868633 2.601949 3.149611 7.920451 7.061769 3.079379 2.522864 7.376370 1.767863 1.768569 0.000000 2.792342 2.861775 5.019548 5.850017 6.604041 7.019077 8.751926 4.742575 6.308156 6.446367 6.694345 5.272282 3.419180 6.996324 2.153273 3.858080 7.782353 1.081538 3.402637 7.752589 2.153593 8.295910 7.093358 6.170616 7.505511 6.103648 7.691869 5.516618 4.782562 7.742363 6.173129 4.939806 8.215406 8.678278 7.300410 0.000000 5.627805 2.879007 5.618489 4.717910 6.834746 7.881357 8.625108 4.679827 6.277147 5.390972 6.970823 5.542612 3.419213 8.067473 3.864657 2.153584 8.984284 3.403830 1.082354 7.371503 2.154243 8.834877 7.131096 4.850239 6.100535 6.348170 7.555663 5.207931 5.857076 8.756393 7.744194 2.469363 9.822669 9.486919 8.553800 4.298630 0.000000 6.231064 8.972041 4.199206 2.882672 2.131938 3.236531 2.154127 3.467118 4.084349 3.721461 5.559615 2.845803 4.732472 6.312947 5.855277 5.128068 7.787245 7.050391 6.449831 1.078124 7.286176 3.160222 3.605991 4.703395 3.554089 6.150639 5.814889 2.682465 3.801049 6.020218 6.337318 4.621935 8.420260 8.020917 8.261006 7.935694 6.970074 0.000000 6.401978 11.056253 4.797773 5.464118 3.136435 2.101254 2.155965 5.195569 4.689500 5.614038 5.538731 4.478539 6.616364 5.221154 7.123826 7.688283 6.527127 8.504047 8.987254 3.144638 9.328456 1.079461 3.707763 6.638670 5.657771 6.494567 5.870559 5.183956 4.655916 4.383657 5.175161 7.626340 6.636761 6.839073 7.372275 9.032741 9.827751 4.173973 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0176,.501,2.3491;-5.7772,.0709,-.138;.9286,.5612,.0189;.67,-.9273,-1.6865;2.1728,-1.9828,.4892;2.9605,-1.3952,1.4301;4.2275,-2.3908,-.1522;.2723,-.6401,-.3523;1.8643,.9329,-1.0247;1.2393,.2706,-2.2414;1.9885,2.4422,-1.0828;.7285,-1.8385,.5074;-1.2465,-.4478,-.2516;2.591,3.0497,.1876;-1.8966,.0483,.8866;-2.0454,-.7919,-1.3457;2.7138,4.572,.1059;-3.2793,.2114,.9303;-3.4278,-.6414,-1.3318;2.9472,-2.564,-.4464;-4.0282,-.1356,-.1867;4.1798,-1.6697,1.0034;2.8341,.4736,-.7996;.4544,.8958,-2.6821;1.9609,-.022,-3.0032;.9956,2.8675,-1.2695;2.6159,2.6922,-1.9474;.2782,-2.7451,.1024;.4169,-1.7159,1.5413;3.5784,2.6068,.364;1.9692,2.7745,1.0457;-1.5661,-1.183,-2.2331;3.1452,4.9859,1.0224;3.3543,4.8736,-.7302;1.734,5.0391,-.041;-3.7572,.6022,1.8183;-4.0203,-.9116,-2.1964;2.5408,-3.0858,-1.2977;5.0582,-1.3479,1.542; 0.3549855 0.1464669 0.1295552 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.35D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.37D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 615 614 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27268486394 -1817.27268486 1 1.811343513829e+03 -8.573022544047e+03 2.796028432861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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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 39 Cl Cl O O N N N C 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 0.453883 0.391064 0.182994 -0.042232 0.160087 -0.123075 -0.244919 -0.358604 0.434781 -0.484481 -0.765984 -0.826977 0.267643 -0.019155 -0.524019 -0.363373 -0.676176 -0.113370 -0.885718 -0.015236 0.511850 -0.033038 0.215957 0.190797 0.210566 0.172007 0.169726 0.223146 0.230104 0.151297 0.159947 0.174615 0.147532 0.142725 0.143987 0.193864 0.183483 0.190872 0.173429 -0.00000 -1.8084 0.3391 -4.1493 4.5389 -164.5213 -143.2584 -139.6358 13.7258 -1.4659 -0.7502 -15.3828 5.8801 9.5027 13.7258 -1.4659 -0.7502 -20.0246 -7.8566 -27.9318 -24.7855 64.6566 11.2051 -8.9429 2.8685 -5.0765 -14.7917 -8187.4524 -2844.0040 -1337.6460 304.8462 140.8989 55.8951 25.2073 -26.6006 28.6680 -1921.6891 -1413.9049 -686.4920 -14.3911 -3.2833 19.9443 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-09-09T00:00:00.000 0 Wavefunction propiconazole_RR CONF117 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2726849 RMSD=8.692e-09 Dipole=-0.1677715,-0.484099,-1.7106798 Quadrupole=8.8447717,-15.1828908,6.3381191,-4.432654,-0.0465653,-3.3820759 PG=C01 [X(C15H17Cl2N3O2)] 0 0.1043044407 -1.391267228 2.1656097518 0 1.474121675 -5.409726927 -1.1509211034 0 -0.8370788181 0.7528230144 0.2322489263 0 0.3976885791 1.1910261567 -1.6316847332 0 1.2997343153 2.6219944436 0.658435071 0 0.6605308912 3.0590132538 1.7770841422 0 1.0203165943 4.7731211747 0.3514249065 0 0.4315627123 0.5439059465 -0.3665040311 0 -1.6036705858 1.6705993291 -0.5879931786 0 -0.9793192055 1.4479648471 -1.9555007439 0 -3.0792681144 1.3450472399 -0.4726282114 0 1.5679217147 1.2128046303 0.4363532365 0 0.6871490467 -0.9614894345 -0.5161447975 0 -3.637493149 1.5553545938 0.9381928337 0 0.5643630861 -1.882128918 0.5334523005 0 1.075934524 -1.4605227459 -1.7625781611 0 -5.1285013761 1.2279280284 1.0314131681 0 0.8013456482 -3.2422715526 0.3490973827 0 1.3203712574 -2.8125820005 -1.977313851 0 1.498271751 3.6571414894 -0.1793389685 0 1.1755978629 -3.6899915184 -0.9112517261 0 0.5186526192 4.3516795152 1.5465660962 0 -1.4050065772 2.6921238724 -0.2425551314 0 -1.4185806562 0.5815451302 -2.4629810533 0 -1.0144779684 2.3227723075 -2.6036853099 0 -3.2336582899 0.3065710767 -0.7878670602 0 -3.6182767095 1.9831809735 -1.1839635252 0 2.4944790257 1.1149353677 -0.1299558977 0 1.690060411 0.7378700089 1.4062338621 0 -3.4663723573 2.5953662581 1.240649817 0 -3.07715372 0.9310042948 1.6416372261 0 1.1833411693 -0.7675573209 -2.5862261662 0 -5.5071693558 1.3838144041 2.046220532 0 -5.715886422 1.8590117502 0.3554166005 0 -5.3203570875 0.1837696881 0.7615671538 0 0.6938212296 -3.9339875903 1.1735312995 0 1.6150652497 -3.1707171615 -2.955263625 0 1.9819278653 3.5479208021 -1.1366782186 0 0.0473924729 5.0097502933 2.2607732717 Gaussian 16 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1043,-1.3913,2.1656;1.4741,-5.4097,-1.1509;-.8371,.7528,.2322;.3977,1.191,-1.6317;1.2997,2.622,.6584;.6605,3.059,1.7771;1.0203,4.7731,.3514;.4316,.5439,-.3665;-1.6037,1.6706,-.588;-.9793,1.448,-1.9555;-3.0793,1.345,-.4726;1.5679,1.2128,.4364;.6871,-.9615,-.5161;-3.6375,1.5554,.9382;.5644,-1.8821,.5335;1.0759,-1.4605,-1.7626;-5.1285,1.2279,1.0314;.8013,-3.2423,.3491;1.3204,-2.8126,-1.9773;1.4983,3.6571,-.1793;1.1756,-3.69,-.9113;.5187,4.3517,1.5466;-1.405,2.6921,-.2426;-1.4186,.5815,-2.463;-1.0145,2.3228,-2.6037;-3.2337,.3066,-.7879;-3.6183,1.9832,-1.184;2.4945,1.1149,-.13;1.6901,.7379,1.4062;-3.4664,2.5954,1.2407;-3.0772,.931,1.6416;1.1833,-.7676,-2.5862;-5.5072,1.3838,2.0462;-5.7159,1.859,.3554;-5.3204,.1838,.7616;.6938,-3.934,1.1735;1.6151,-3.1707,-2.9553;1.9819,3.5479,-1.1367;.0474,5.0098,2.2608; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RR CONF117 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2148.4298781483 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0466131739 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.387374 0.000000 3.036644 6.725461 0.000000 4.601495 6.705206 2.278359 0.000000 4.450494 8.234848 2.870785 2.847105 0.000000 4.501704 8.997483 3.154023 3.895917 1.360493 0.000000 6.490765 10.303076 4.430228 4.141472 2.190816 2.258344 0.000000 3.203684 6.094915 1.418310 1.421476 2.474404 3.312576 4.329932 0.000000 4.458086 7.740847 1.450094 2.307536 3.299772 3.556388 4.170546 2.336808 0.000000 5.120452 7.327664 2.299935 1.437715 3.661296 4.383694 4.514102 2.309290 1.519690 0.000000 4.958110 8.174375 2.423839 3.668291 4.699528 4.688815 5.407157 3.602641 1.515481 2.572798 0.000000 3.451622 6.810739 2.457086 2.376279 1.451572 2.455484 3.603184 1.543800 3.364203 3.502100 4.737099 0.000000 2.777809 4.561697 2.412930 2.441627 3.820505 4.628612 5.809427 1.534253 3.490116 3.264097 4.416775 2.531910 0.000000 4.918352 8.888496 2.997455 4.797885 5.058873 4.630091 5.691530 4.391182 2.545380 3.930761 1.531751 5.240756 5.210771 0.000000 1.765372 4.013567 2.999622 3.762962 4.565470 5.096151 6.673334 2.590985 4.310439 4.434790 4.970202 3.255023 1.401538 5.443868 0.000000 4.047162 4.016079 3.540883 2.740048 4.751667 5.755691 6.582585 2.526257 4.285307 3.566593 5.176959 3.496288 1.397778 6.213379 2.389814 0.000000 5.960608 9.613307 4.390979 6.134511 6.588228 6.117335 7.130129 5.773766 3.904211 5.117205 2.544644 6.722827 6.403926 1.529380 6.506084 7.316364 0.000000 2.685480 2.720394 4.319591 4.872429 5.893530 6.462597 8.018384 3.870913 5.549643 5.520893 6.064478 4.521389 2.442059 6.562586 1.392887 2.776545 7.457300 0.000000 4.545632 2.729785 4.716871 4.123067 6.040051 7.000466 7.940778 3.827623 5.529842 4.841623 6.237530 4.700086 2.441829 7.222151 2.782308 1.390656 8.183283 2.422026 0.000000 5.738324 9.118808 3.749444 3.066320 1.346407 2.210692 1.324976 3.296230 3.706129 3.764793 5.136698 2.521648 4.701394 5.660607 5.662488 5.373593 7.161084 6.954628 6.717268 0.000000 3.987340 1.761831 5.009697 4.994847 6.505420 7.282960 8.558197 4.333154 6.046880 5.668573 6.606655 5.099742 2.799896 7.355267 2.393563 2.388560 8.228095 1.388884 1.388271 7.390547 0.000000 5.791057 10.172237 4.064136 4.483931 2.095394 1.320702 1.362954 4.262225 4.030979 4.789567 5.105097 3.490856 5.702011 5.046097 6.315763 6.711385 6.474068 7.692980 8.024159 2.102566 8.434508 0.000000 4.975074 8.646068 2.075781 2.726295 2.851723 2.912043 3.250470 2.828991 1.096498 2.159473 2.161180 3.389337 4.219106 2.769550 5.040277 5.070504 4.198962 6.358859 6.382700 3.060111 6.916507 3.107337 0.000000 5.256902 6.781192 2.762561 2.088386 4.614749 5.332795 5.606997 2.796366 2.176207 1.095979 2.702281 4.209967 3.256566 4.176106 4.356646 3.298971 5.137326 5.239984 4.388374 4.814804 5.232939 5.834660 3.063498 0.000000 6.147515 8.251981 3.246342 2.054227 4.010803 4.747509 4.344799 3.203183 2.198975 1.089343 3.124213 4.140368 4.247321 4.473705 5.478646 4.403477 5.598019 6.556360 5.675890 3.737901 6.619221 4.867396 2.421543 1.793033 0.000000 4.769452 7.414247 2.642607 3.831575 5.291940 5.414760 6.272508 3.696988 2.134803 2.783558 1.096196 5.037375 4.129714 2.168369 4.578347 4.758705 2.783722 5.492561 5.646511 5.829905 5.952250 5.991020 3.054864 2.485181 3.505285 0.000000 6.038555 8.977121 3.354773 4.117759 5.290496 5.313512 5.626520 4.375037 2.124035 2.801040 1.097152 5.487765 5.258684 2.164937 5.948497 5.850599 2.785512 7.013465 6.929574 5.476357 7.432395 5.493611 2.507472 2.905018 2.985080 1.765175 0.000000 4.154950 6.682419 3.370697 2.580215 2.078510 3.283231 3.973312 2.153521 4.160936 3.938375 5.589010 1.090318 2.779770 6.239871 3.625997 3.363140 7.711769 4.699090 4.496293 2.730875 5.043530 4.146219 4.207872 4.586889 4.459931 5.822187 6.263431 0.000000 2.761250 6.661728 2.786556 3.332345 2.064336 2.566158 4.224267 2.182668 3.961766 4.350986 5.161907 1.086807 2.754849 5.410191 2.982170 3.905311 6.846417 4.212942 4.918412 3.327607 5.024079 3.801514 4.014605 4.965774 5.089783 5.407689 6.036420 1.774583 0.000000 5.431255 9.706163 3.365267 5.015321 4.801610 4.187369 5.065937 4.688852 2.769257 4.209197 2.156031 5.282280 5.743630 1.096534 6.065882 6.789858 2.162485 7.286034 7.906586 5.271757 8.104585 4.365621 2.541356 4.686769 4.567823 3.067184 2.505313 6.293011 5.483294 0.000000 3.973559 8.289594 2.652557 4.780876 4.794088 4.303145 5.763313 4.061227 2.772978 4.196136 2.154427 4.807166 4.733659 1.094819 4.733121 5.878454 2.160686 5.842059 6.815385 5.628703 6.779140 4.963857 3.073727 4.440819 4.920814 2.513345 3.063317 5.849399 4.776929 1.755672 0.000000 4.912563 4.867689 3.786483 2.316128 4.693659 5.827045 6.273395 2.685568 4.207728 3.159660 5.205788 3.633968 2.137534 6.407643 3.370133 1.081727 7.543781 3.858271 2.138148 5.046806 3.368415 6.612743 4.915458 2.933473 3.792209 4.888531 5.708628 3.360971 4.296838 6.897396 6.237929 0.000000 6.261307 10.252431 5.049593 6.959275 7.056414 6.396816 7.547702 6.464923 4.717905 6.043121 3.498686 7.257949 7.101813 2.180101 7.058212 8.120004 1.094314 8.004890 8.967379 7.693981 8.896602 6.735607 4.876260 6.139470 6.533570 3.789638 3.789623 8.296651 7.254443 2.506323 2.504736 8.417297 0.000000 6.907658 10.334400 5.004157 6.463016 7.063490 6.642277 7.339515 6.327859 4.223250 5.286243 2.810974 7.312865 7.050795 2.179806 7.312275 7.850735 1.095563 8.276318 8.762097 7.454080 8.938033 6.819216 4.431177 5.295481 5.574460 3.143028 2.604818 8.258289 7.563678 2.527087 3.078713 7.946790 1.768670 0.000000 5.820570 9.006096 4.550141 6.279989 7.055578 6.713369 7.838017 5.872548 4.224421 5.274965 2.809677 6.972307 6.247743 2.178181 6.240986 7.070188 1.095396 7.027313 7.783243 7.709949 7.746082 7.216767 4.757108 5.077381 5.868633 2.601949 3.149611 7.920451 7.061769 3.079379 2.522864 7.376370 1.767863 1.768569 0.000000 2.792342 2.861775 5.019548 5.850017 6.604041 7.019077 8.751926 4.742575 6.308156 6.446367 6.694345 5.272282 3.419180 6.996324 2.153273 3.858080 7.782353 1.081538 3.402637 7.752589 2.153593 8.295910 7.093358 6.170616 7.505511 6.103648 7.691869 5.516618 4.782562 7.742363 6.173129 4.939806 8.215406 8.678278 7.300410 0.000000 5.627805 2.879007 5.618489 4.717910 6.834746 7.881357 8.625108 4.679827 6.277147 5.390972 6.970823 5.542612 3.419213 8.067473 3.864657 2.153584 8.984284 3.403830 1.082354 7.371503 2.154243 8.834877 7.131096 4.850239 6.100535 6.348170 7.555663 5.207931 5.857076 8.756393 7.744194 2.469363 9.822669 9.486919 8.553800 4.298630 0.000000 6.231064 8.972041 4.199206 2.882672 2.131938 3.236531 2.154127 3.467118 4.084349 3.721461 5.559615 2.845803 4.732472 6.312947 5.855277 5.128068 7.787245 7.050391 6.449831 1.078124 7.286176 3.160222 3.605991 4.703395 3.554089 6.150639 5.814889 2.682465 3.801049 6.020218 6.337318 4.621935 8.420260 8.020917 8.261006 7.935694 6.970074 0.000000 6.401978 11.056253 4.797773 5.464118 3.136435 2.101254 2.155965 5.195569 4.689500 5.614038 5.538731 4.478539 6.616364 5.221154 7.123826 7.688283 6.527127 8.504047 8.987254 3.144638 9.328456 1.079461 3.707763 6.638670 5.657771 6.494567 5.870559 5.183956 4.655916 4.383657 5.175161 7.626340 6.636761 6.839073 7.372275 9.032741 9.827751 4.173973 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0176,.501,2.3491;-5.7772,.0709,-.138;.9286,.5612,.0189;.67,-.9273,-1.6865;2.1728,-1.9828,.4892;2.9605,-1.3952,1.4301;4.2275,-2.3908,-.1522;.2723,-.6401,-.3523;1.8643,.9329,-1.0247;1.2393,.2706,-2.2414;1.9885,2.4422,-1.0828;.7285,-1.8385,.5074;-1.2465,-.4478,-.2516;2.591,3.0497,.1876;-1.8966,.0483,.8866;-2.0454,-.7919,-1.3457;2.7138,4.572,.1059;-3.2793,.2114,.9303;-3.4278,-.6414,-1.3318;2.9472,-2.564,-.4464;-4.0282,-.1356,-.1867;4.1798,-1.6697,1.0034;2.8341,.4736,-.7996;.4544,.8958,-2.6821;1.9609,-.022,-3.0032;.9956,2.8675,-1.2695;2.6159,2.6922,-1.9474;.2782,-2.7451,.1024;.4169,-1.7159,1.5413;3.5784,2.6068,.364;1.9692,2.7745,1.0457;-1.5661,-1.183,-2.2331;3.1452,4.9859,1.0224;3.3543,4.8736,-.7302;1.734,5.0391,-.041;-3.7572,.6022,1.8183;-4.0203,-.9116,-2.1964;2.5408,-3.0858,-1.2977;5.0582,-1.3479,1.542; 0.3549855 0.1464669 0.1295552 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.35D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.37D-07 NBFU= 599 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 615 614 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27268486394 -1817.27268486 1 1.811343513829e+03 -8.573022544047e+03 2.796028432861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0105 247.45 0.0043 0.000 87 90 0.41528 89 90 0.12831 89 91 0.54227 -1817.08855196 2 Singlet-A 5.4617 227.01 0.0369 0.000 86 90 -0.20469 88 90 0.63947 89 90 -0.17575 3 Singlet-A 5.4898 225.85 0.1381 0.000 87 91 -0.27748 88 90 0.19458 89 90 0.59664 89 91 -0.11165 4 Singlet-A 5.5841 222.03 0.0021 0.000 86 91 -0.20198 88 91 0.67307 5 Singlet-A 5.7675 214.97 0.0013 0.000 89 92 0.52679 89 93 0.45063 6 Singlet-A 5.9205 209.41 0.0035 0.000 85 90 0.26169 86 90 0.60933 88 90 0.17779 7 Singlet-A 5.9991 206.67 0.5667 0.000 85 90 -0.12968 85 91 -0.21055 86 90 0.11853 86 91 -0.29652 87 90 0.37877 87 91 -0.24443 89 91 -0.29375 8 Singlet-A 6.0339 205.48 0.2490 0.000 85 90 -0.10829 85 91 0.12372 86 91 0.54263 87 90 0.27703 88 91 0.15619 89 91 -0.22519 9 Singlet-A 6.0462 205.06 0.0858 0.000 87 90 -0.12992 87 91 -0.32664 87 92 0.40931 87 93 0.33210 89 90 -0.14719 10 Singlet-A 6.0602 204.59 0.1379 0.000 85 90 0.10207 85 91 -0.11102 87 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0.46842 0.47530 0.47741 0.48780 0.49821 0.50139 0.50582 0.51436 0.51817 0.52415 0.53888 0.54752 0.54925 0.55819 0.56905 0.57516 0.58437 0.58793 0.59182 0.59927 0.60441 0.60891 0.61450 0.61458 0.62431 0.63082 0.63414 0.63922 0.64470 0.64938 0.66034 0.66484 0.66728 0.67492 0.68071 0.68333 0.69255 0.69515 0.69664 0.70083 0.70342 0.70984 0.71349 0.71932 0.72202 0.73223 0.73532 0.74062 0.74907 0.75471 0.75867 0.76491 0.77189 0.77629 0.78260 0.79057 0.79876 0.81330 0.81880 0.82015 0.82881 0.84157 0.84578 0.85055 0.85669 0.85800 0.86047 0.86625 0.88064 0.88140 0.89124 0.89777 0.90170 0.90782 0.91258 0.92234 0.93071 0.93375 0.94825 0.95630 0.95852 0.96539 0.96724 0.98049 0.98546 0.98968 1.00077 1.00634 1.00716 1.01008 1.02677 1.03771 1.04792 1.05588 1.06474 1.07551 1.09252 1.09473 1.11105 1.12222 1.12634 1.14349 1.15138 1.15527 1.18049 1.18725 1.19475 1.19931 1.21138 1.23718 1.24604 1.24907 1.25960 1.26571 1.28920 1.29480 1.30257 1.31255 1.32110 1.33215 1.33886 1.35093 1.35596 1.36019 1.36957 1.39204 1.39834 1.42028 1.43141 1.45917 1.46330 1.47647 1.48102 1.49733 1.50839 1.51905 1.53067 1.54075 1.54850 1.55116 1.56426 1.56631 1.57089 1.57345 1.58534 1.59414 1.59745 1.61045 1.61337 1.61806 1.63301 1.64645 1.64961 1.65199 1.67228 1.67499 1.68017 1.68524 1.69782 1.70984 1.71663 1.72050 1.72790 1.73890 1.74127 1.74593 1.75461 1.76134 1.77369 1.78315 1.79087 1.79978 1.80595 1.81131 1.81858 1.82973 1.84460 1.85674 1.86449 1.87043 1.88592 1.90685 1.90897 1.91395 1.92462 1.94263 1.94471 1.95682 1.96182 1.96615 1.98235 1.98844 2.01188 2.02727 2.03483 2.03876 2.04807 2.06282 2.07524 2.10670 2.10829 2.12654 2.14037 2.14587 2.15958 2.17969 2.19213 2.20695 2.21815 2.23346 2.24178 2.24861 2.25330 2.27632 2.28031 2.28484 2.30533 2.30786 2.31832 2.32064 2.34128 2.36246 2.36979 2.37996 2.38423 2.39303 2.40647 2.41878 2.43300 2.46106 2.47118 2.47285 2.47895 2.51255 2.52125 2.52406 2.53505 2.54842 2.55512 2.56457 2.56920 2.58620 2.59616 2.60262 2.61161 2.61919 2.62232 2.64356 2.64986 2.65661 2.66600 2.67444 2.68483 2.69627 2.70199 2.70907 2.71966 2.73210 2.73984 2.74436 2.77287 2.77859 2.78221 2.79395 2.79925 2.80253 2.81411 2.82709 2.83238 2.83464 2.85123 2.86492 2.87592 2.88286 2.89819 2.90594 2.91803 2.92448 2.93689 2.94953 2.96267 2.97582 2.99968 3.00106 3.02561 3.05610 3.07443 3.07918 3.09001 3.11310 3.12359 3.13146 3.15071 3.16970 3.18745 3.19329 3.20229 3.22346 3.23292 3.26014 3.28261 3.34220 3.38606 3.42904 3.43898 3.50713 3.52062 3.53177 3.55342 3.57282 3.67285 3.67524 3.68699 3.78031 3.80634 3.80866 3.81191 3.81967 3.83828 3.84043 3.86060 3.87091 3.88964 3.95544 3.99967 4.01033 4.06880 4.07786 4.10442 4.13025 4.14581 4.17326 4.20236 4.27227 4.28951 4.32083 4.40866 4.46485 4.64676 4.81251 4.82743 5.09719 5.22685 5.25702 5.44203 5.44980 5.52108 5.56972 5.77773 9.76844 9.83649 23.48128 23.74882 23.85230 23.86994 23.88348 23.89226 23.89992 23.93178 23.94386 23.95293 23.96816 23.98263 24.03237 24.06568 24.15263 25.82655 25.95933 26.11038 26.37299 26.58409 26.76598 35.48625 35.54503 35.67958 49.97313 50.01328 215.75916 215.84097 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 39 Cl Cl O O N N N C 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 0.453883 0.391064 0.182994 -0.042232 0.160087 -0.123075 -0.244919 -0.358604 0.434781 -0.484481 -0.765984 -0.826977 0.267643 -0.019155 -0.524019 -0.363373 -0.676176 -0.113370 -0.885718 -0.015236 0.511850 -0.033038 0.215957 0.190797 0.210566 0.172007 0.169726 0.223146 0.230104 0.151297 0.159947 0.174615 0.147532 0.142725 0.143987 0.193864 0.183483 0.190872 0.173429 -0.00000 -1.8084 0.3391 -4.1493 4.5389 -164.5213 -143.2584 -139.6358 13.7258 -1.4659 -0.7502 -15.3828 5.8801 9.5027 13.7258 -1.4659 -0.7502 -20.0246 -7.8566 -27.9318 -24.7855 64.6566 11.2051 -8.9429 2.8685 -5.0765 -14.7917 -8187.4524 -2844.0040 -1337.6460 304.8462 140.8989 55.8951 25.2073 -26.6006 28.6680 -1921.6891 -1413.9049 -686.4920 -14.3911 -3.2833 19.9443 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-09-09T00:00:00.000 0 Electronic spectrum propiconazole_RR CONF117 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2726849 RMSD=8.471e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.1043044407 -1.391267228 2.1656097518 0 1.474121675 -5.409726927 -1.1509211034 0 -0.8370788181 0.7528230144 0.2322489263 0 0.3976885791 1.1910261567 -1.6316847332 0 1.2997343153 2.6219944436 0.658435071 0 0.6605308912 3.0590132538 1.7770841422 0 1.0203165943 4.7731211747 0.3514249065 0 0.4315627123 0.5439059465 -0.3665040311 0 -1.6036705858 1.6705993291 -0.5879931786 0 -0.9793192055 1.4479648471 -1.9555007439 0 -3.0792681144 1.3450472399 -0.4726282114 0 1.5679217147 1.2128046303 0.4363532365 0 0.6871490467 -0.9614894345 -0.5161447975 0 -3.637493149 1.5553545938 0.9381928337 0 0.5643630861 -1.882128918 0.5334523005 0 1.075934524 -1.4605227459 -1.7625781611 0 -5.1285013761 1.2279280284 1.0314131681 0 0.8013456482 -3.2422715526 0.3490973827 0 1.3203712574 -2.8125820005 -1.977313851 0 1.498271751 3.6571414894 -0.1793389685 0 1.1755978629 -3.6899915184 -0.9112517261 0 0.5186526192 4.3516795152 1.5465660962 0 -1.4050065772 2.6921238724 -0.2425551314 0 -1.4185806562 0.5815451302 -2.4629810533 0 -1.0144779684 2.3227723075 -2.6036853099 0 -3.2336582899 0.3065710767 -0.7878670602 0 -3.6182767095 1.9831809735 -1.1839635252 0 2.4944790257 1.1149353677 -0.1299558977 0 1.690060411 0.7378700089 1.4062338621 0 -3.4663723573 2.5953662581 1.240649817 0 -3.07715372 0.9310042948 1.6416372261 0 1.1833411693 -0.7675573209 -2.5862261662 0 -5.5071693558 1.3838144041 2.046220532 0 -5.715886422 1.8590117502 0.3554166005 0 -5.3203570875 0.1837696881 0.7615671538 0 0.6938212296 -3.9339875903 1.1735312995 0 1.6150652497 -3.1707171615 -2.955263625 0 1.9819278653 3.5479208021 -1.1366782186 0 0.0473924729 5.0097502933 2.2607732717 Gaussian 16 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1043,-1.3913,2.1656;1.4741,-5.4097,-1.1509;-.8371,.7528,.2322;.3977,1.191,-1.6317;1.2997,2.622,.6584;.6605,3.059,1.7771;1.0203,4.7731,.3514;.4316,.5439,-.3665;-1.6037,1.6706,-.588;-.9793,1.448,-1.9555;-3.0793,1.345,-.4726;1.5679,1.2128,.4364;.6871,-.9615,-.5161;-3.6375,1.5554,.9382;.5644,-1.8821,.5335;1.0759,-1.4605,-1.7626;-5.1285,1.2279,1.0314;.8013,-3.2423,.3491;1.3204,-2.8126,-1.9773;1.4983,3.6571,-.1793;1.1756,-3.69,-.9113;.5187,4.3517,1.5466;-1.405,2.6921,-.2426;-1.4186,.5815,-2.463;-1.0145,2.3228,-2.6037;-3.2337,.3066,-.7879;-3.6183,1.9832,-1.184;2.4945,1.1149,-.13;1.6901,.7379,1.4062;-3.4664,2.5954,1.2407;-3.0772,.931,1.6416;1.1833,-.7676,-2.5862;-5.5072,1.3838,2.0462;-5.7159,1.859,.3554;-5.3204,.1838,.7616;.6938,-3.934,1.1735;1.6151,-3.1707,-2.9553;1.9819,3.5479,-1.1367;.0474,5.0098,2.2608; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RR CONF117 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1027 A 1027 1497 1159 89 89 2148.4298781483 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0466131739 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.387374 0.000000 3.036644 6.725461 0.000000 4.601495 6.705206 2.278359 0.000000 4.450494 8.234848 2.870785 2.847105 0.000000 4.501704 8.997483 3.154023 3.895917 1.360493 0.000000 6.490765 10.303076 4.430228 4.141472 2.190816 2.258344 0.000000 3.203684 6.094915 1.418310 1.421476 2.474404 3.312576 4.329932 0.000000 4.458086 7.740847 1.450094 2.307536 3.299772 3.556388 4.170546 2.336808 0.000000 5.120452 7.327664 2.299935 1.437715 3.661296 4.383694 4.514102 2.309290 1.519690 0.000000 4.958110 8.174375 2.423839 3.668291 4.699528 4.688815 5.407157 3.602641 1.515481 2.572798 0.000000 3.451622 6.810739 2.457086 2.376279 1.451572 2.455484 3.603184 1.543800 3.364203 3.502100 4.737099 0.000000 2.777809 4.561697 2.412930 2.441627 3.820505 4.628612 5.809427 1.534253 3.490116 3.264097 4.416775 2.531910 0.000000 4.918352 8.888496 2.997455 4.797885 5.058873 4.630091 5.691530 4.391182 2.545380 3.930761 1.531751 5.240756 5.210771 0.000000 1.765372 4.013567 2.999622 3.762962 4.565470 5.096151 6.673334 2.590985 4.310439 4.434790 4.970202 3.255023 1.401538 5.443868 0.000000 4.047162 4.016079 3.540883 2.740048 4.751667 5.755691 6.582585 2.526257 4.285307 3.566593 5.176959 3.496288 1.397778 6.213379 2.389814 0.000000 5.960608 9.613307 4.390979 6.134511 6.588228 6.117335 7.130129 5.773766 3.904211 5.117205 2.544644 6.722827 6.403926 1.529380 6.506084 7.316364 0.000000 2.685480 2.720394 4.319591 4.872429 5.893530 6.462597 8.018384 3.870913 5.549643 5.520893 6.064478 4.521389 2.442059 6.562586 1.392887 2.776545 7.457300 0.000000 4.545632 2.729785 4.716871 4.123067 6.040051 7.000466 7.940778 3.827623 5.529842 4.841623 6.237530 4.700086 2.441829 7.222151 2.782308 1.390656 8.183283 2.422026 0.000000 5.738324 9.118808 3.749444 3.066320 1.346407 2.210692 1.324976 3.296230 3.706129 3.764793 5.136698 2.521648 4.701394 5.660607 5.662488 5.373593 7.161084 6.954628 6.717268 0.000000 3.987340 1.761831 5.009697 4.994847 6.505420 7.282960 8.558197 4.333154 6.046880 5.668573 6.606655 5.099742 2.799896 7.355267 2.393563 2.388560 8.228095 1.388884 1.388271 7.390547 0.000000 5.791057 10.172237 4.064136 4.483931 2.095394 1.320702 1.362954 4.262225 4.030979 4.789567 5.105097 3.490856 5.702011 5.046097 6.315763 6.711385 6.474068 7.692980 8.024159 2.102566 8.434508 0.000000 4.975074 8.646068 2.075781 2.726295 2.851723 2.912043 3.250470 2.828991 1.096498 2.159473 2.161180 3.389337 4.219106 2.769550 5.040277 5.070504 4.198962 6.358859 6.382700 3.060111 6.916507 3.107337 0.000000 5.256902 6.781192 2.762561 2.088386 4.614749 5.332795 5.606997 2.796366 2.176207 1.095979 2.702281 4.209967 3.256566 4.176106 4.356646 3.298971 5.137326 5.239984 4.388374 4.814804 5.232939 5.834660 3.063498 0.000000 6.147515 8.251981 3.246342 2.054227 4.010803 4.747509 4.344799 3.203183 2.198975 1.089343 3.124213 4.140368 4.247321 4.473705 5.478646 4.403477 5.598019 6.556360 5.675890 3.737901 6.619221 4.867396 2.421543 1.793033 0.000000 4.769452 7.414247 2.642607 3.831575 5.291940 5.414760 6.272508 3.696988 2.134803 2.783558 1.096196 5.037375 4.129714 2.168369 4.578347 4.758705 2.783722 5.492561 5.646511 5.829905 5.952250 5.991020 3.054864 2.485181 3.505285 0.000000 6.038555 8.977121 3.354773 4.117759 5.290496 5.313512 5.626520 4.375037 2.124035 2.801040 1.097152 5.487765 5.258684 2.164937 5.948497 5.850599 2.785512 7.013465 6.929574 5.476357 7.432395 5.493611 2.507472 2.905018 2.985080 1.765175 0.000000 4.154950 6.682419 3.370697 2.580215 2.078510 3.283231 3.973312 2.153521 4.160936 3.938375 5.589010 1.090318 2.779770 6.239871 3.625997 3.363140 7.711769 4.699090 4.496293 2.730875 5.043530 4.146219 4.207872 4.586889 4.459931 5.822187 6.263431 0.000000 2.761250 6.661728 2.786556 3.332345 2.064336 2.566158 4.224267 2.182668 3.961766 4.350986 5.161907 1.086807 2.754849 5.410191 2.982170 3.905311 6.846417 4.212942 4.918412 3.327607 5.024079 3.801514 4.014605 4.965774 5.089783 5.407689 6.036420 1.774583 0.000000 5.431255 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4.655916 4.383657 5.175161 7.626340 6.636761 6.839073 7.372275 9.032741 9.827751 4.173973 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0176,.501,2.3491;-5.7772,.0709,-.138;.9286,.5612,.0189;.67,-.9273,-1.6865;2.1728,-1.9828,.4892;2.9605,-1.3952,1.4301;4.2275,-2.3908,-.1522;.2723,-.6401,-.3523;1.8643,.9329,-1.0247;1.2393,.2706,-2.2414;1.9885,2.4422,-1.0828;.7285,-1.8385,.5074;-1.2465,-.4478,-.2516;2.591,3.0497,.1876;-1.8966,.0483,.8866;-2.0454,-.7919,-1.3457;2.7138,4.572,.1059;-3.2793,.2114,.9303;-3.4278,-.6414,-1.3318;2.9472,-2.564,-.4464;-4.0282,-.1356,-.1867;4.1798,-1.6697,1.0034;2.8341,.4736,-.7996;.4544,.8958,-2.6821;1.9609,-.022,-3.0032;.9956,2.8675,-1.2695;2.6159,2.6922,-1.9474;.2782,-2.7451,.1024;.4169,-1.7159,1.5413;3.5784,2.6068,.364;1.9692,2.7745,1.0457;-1.5661,-1.183,-2.2331;3.1452,4.9859,1.0224;3.3543,4.8736,-.7302;1.734,5.0391,-.041;-3.7572,.6022,1.8183;-4.0203,-.9116,-2.1964;2.5408,-3.0858,-1.2977;5.0582,-1.3479,1.542; 0.3549855 0.1464669 0.1295552 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1027 RedAO= T EigKep= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.68D-07 NBFU= 1024 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1129 1129 1129 1129 1129 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27722488217 -1817.34309938702 -0.065874504855 -1817.34300641106 0.000092975960 -1817.34356825129 -0.000561840223 -1817.34360571947 -0.000037468182 -1817.34361020426 -0.000004484787 -1817.34361074311 -0.000000538854 -1817.34361078176 -0.000000038646 -1817.34361078706 -0.000000005305 -1817.34361078761 -0.000000000554 -1817.34361078746 0.000000000158 -1817.34361078786 -0.000000000403 -1817.34361079 12 1.811021881679e+03 -8.573130838875e+03 2.796387433915e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.81321 2.83030 2.84041 2.84568 2.85226 2.86038 2.87005 2.87603 2.88156 2.88518 2.89512 2.90985 2.91866 2.92378 2.93337 2.93590 2.93748 2.95265 2.95377 2.95777 2.96701 2.97177 2.98066 2.99950 3.00125 3.00466 3.00666 3.02617 3.02756 3.04175 3.05462 3.06258 3.08242 3.08611 3.10116 3.10249 3.11003 3.12078 3.12973 3.13330 3.13910 3.15656 3.15995 3.16827 3.17406 3.17772 3.18605 3.19687 3.20200 3.20739 3.21701 3.22187 3.22886 3.23724 3.23981 3.24836 3.25904 3.26424 3.26902 3.27846 3.28348 3.29337 3.29917 3.30851 3.30879 3.31449 3.32350 3.33393 3.33603 3.34579 3.35419 3.35754 3.36591 3.37939 3.38720 3.39375 3.40018 3.40436 3.41166 3.42165 3.42954 3.43725 3.45046 3.45532 3.46537 3.47724 3.49681 3.50605 3.50986 3.52493 3.53266 3.55043 3.56084 3.57275 3.59079 3.59931 3.60324 3.61218 3.62765 3.63470 3.64445 3.64648 3.65780 3.66403 3.67353 3.68436 3.69161 3.69492 3.69900 3.71355 3.73138 3.73981 3.76607 3.77028 3.79412 3.80094 3.81096 3.82300 3.83022 3.84098 3.85944 3.87315 3.88197 3.88885 3.90339 3.90579 3.92190 3.93545 3.94204 3.96287 3.97546 3.99060 4.00393 4.00876 4.02438 4.03222 4.04622 4.05100 4.07741 4.07919 4.09827 4.10033 4.10469 4.12740 4.14122 4.15755 4.16287 4.17720 4.18481 4.19542 4.20172 4.20974 4.21789 4.22702 4.23409 4.24985 4.25633 4.26462 4.26915 4.29758 4.30202 4.31445 4.31913 4.32591 4.33688 4.34374 4.34958 4.35581 4.36776 4.37176 4.37789 4.39405 4.40511 4.41599 4.42580 4.43567 4.44219 4.44661 4.45396 4.46657 4.47749 4.48283 4.49516 4.49988 4.50837 4.51063 4.52835 4.53360 4.53974 4.56142 4.56798 4.56832 4.58532 4.59998 4.60834 4.61181 4.62788 4.63750 4.65473 4.65570 4.67165 4.68460 4.69929 4.70981 4.72444 4.73994 4.75726 4.76276 4.78189 4.79763 4.82305 4.84272 4.86717 4.87313 4.88594 4.89874 4.92135 4.92917 4.94288 4.95778 4.97621 4.99946 5.02106 5.03608 5.07214 5.11663 5.12339 5.14529 5.15059 5.19800 5.20989 5.23583 5.23665 5.25819 5.26227 5.27538 5.28636 5.29456 5.32437 5.35105 5.39780 5.41175 5.43510 5.45316 5.46184 5.47491 5.49466 5.52422 5.54907 5.56297 5.58035 5.59053 5.60367 5.62525 5.67318 5.68951 5.71999 5.74164 5.75498 5.76704 5.79506 5.80261 5.80529 5.81016 5.83390 5.84598 5.86353 5.87569 5.87746 5.88035 5.90162 5.92376 5.96843 5.97909 5.99358 6.07459 6.08164 6.10896 6.16112 6.19476 6.20607 6.24839 6.43081 6.47524 6.50902 6.55751 6.58473 6.68178 6.73118 7.09344 7.11563 7.15264 7.17692 7.18577 7.19274 7.19502 7.20820 7.25179 7.26384 7.27115 7.27780 7.29745 7.30272 7.33237 7.35196 7.36392 7.37494 7.38191 7.39206 7.41570 7.41909 7.42948 7.43967 7.44467 7.44923 7.47346 7.51188 7.53017 7.58303 7.58912 7.61847 7.62035 7.63279 7.67642 7.71694 7.73592 7.75732 7.80199 7.80689 7.83396 7.84740 7.86317 7.89651 7.90398 7.90691 7.94129 7.96255 7.96858 7.97998 7.98734 8.01467 8.03103 8.06849 8.09080 8.13455 8.16696 8.20775 8.25362 8.26534 8.28257 8.30196 8.32667 8.33811 8.39606 8.41693 8.44077 8.46241 8.53217 8.63896 8.70702 8.76947 8.80498 8.89044 9.35450 10.02464 10.10018 10.19761 10.44751 10.50694 10.53854 10.56027 10.58242 10.67132 10.71185 10.79563 10.91063 10.98243 11.09066 11.28464 11.49186 12.29706 14.51986 14.52623 14.56998 14.61846 14.64075 14.69881 14.92280 14.96855 15.05148 15.30621 23.99719 24.27196 24.39424 24.42265 24.46835 24.51180 24.53281 24.60359 24.91643 24.94521 24.99402 25.15019 25.33628 25.39106 25.77179 26.02452 26.24208 27.07592 27.30380 28.09338 28.46171 36.18586 36.22748 36.33028 50.36831 50.38968 216.03219 216.13031 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 39 Cl Cl O O N N N C 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 -0.543688 -0.338281 -0.533811 -0.726528 -0.271890 -0.614641 -0.955032 0.842087 0.363211 -0.132689 -0.698442 -0.154611 0.446734 -0.147932 0.812779 -0.133744 -0.631999 -1.055112 -0.769195 0.493166 1.271079 0.456769 0.186124 0.179592 0.183685 0.180988 0.159758 0.195460 0.197528 0.162703 0.175702 0.181095 0.145561 0.154281 0.157017 0.165903 0.168321 0.228454 0.199597 -0.00000 -1.7806 0.2928 -4.0654 4.4479 -164.3300 -142.7993 -139.4877 13.4669 -1.3851 -0.6174 -15.4577 6.0731 9.3846 13.4669 -1.3851 -0.6174 -18.2114 -9.2709 -27.3336 -25.0597 63.2851 11.1533 -8.9647 2.3239 -5.0248 -14.1628 -8178.4999 -2842.8024 -1339.0678 299.5008 138.7732 51.2327 25.3012 -26.1924 28.5198 -1914.4660 -1412.5509 -685.5103 -14.3819 -3.9796 18.6324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-09-09T00:00:00.000 0 Single Point propiconazole_RRCONF117 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3436108 RMSD=6.153e-09 Dipole=-0.1486806,-0.4729394,-1.6782461 Quadrupole=8.8335623,-15.1203745,6.2868122,-4.1996962,-0.1376122,-3.3678118 PG=C01 [X(C15H17Cl2N3O2)] 0 0.1043044407 -1.391267228 2.1656097518 0 1.474121675 -5.409726927 -1.1509211034 0 -0.8370788181 0.7528230144 0.2322489263 0 0.3976885791 1.1910261567 -1.6316847332 0 1.2997343153 2.6219944436 0.658435071 0 0.6605308912 3.0590132538 1.7770841422 0 1.0203165943 4.7731211747 0.3514249065 0 0.4315627123 0.5439059465 -0.3665040311 0 -1.6036705858 1.6705993291 -0.5879931786 0 -0.9793192055 1.4479648471 -1.9555007439 0 -3.0792681144 1.3450472399 -0.4726282114 0 1.5679217147 1.2128046303 0.4363532365 0 0.6871490467 -0.9614894345 -0.5161447975 0 -3.637493149 1.5553545938 0.9381928337 0 0.5643630861 -1.882128918 0.5334523005 0 1.075934524 -1.4605227459 -1.7625781611 0 -5.1285013761 1.2279280284 1.0314131681 0 0.8013456482 -3.2422715526 0.3490973827 0 1.3203712574 -2.8125820005 -1.977313851 0 1.498271751 3.6571414894 -0.1793389685 0 1.1755978629 -3.6899915184 -0.9112517261 0 0.5186526192 4.3516795152 1.5465660962 0 -1.4050065772 2.6921238724 -0.2425551314 0 -1.4185806562 0.5815451302 -2.4629810533 0 -1.0144779684 2.3227723075 -2.6036853099 0 -3.2336582899 0.3065710767 -0.7878670602 0 -3.6182767095 1.9831809735 -1.1839635252 0 2.4944790257 1.1149353677 -0.1299558977 0 1.690060411 0.7378700089 1.4062338621 0 -3.4663723573 2.5953662581 1.240649817 0 -3.07715372 0.9310042948 1.6416372261 0 1.1833411693 -0.7675573209 -2.5862261662 0 -5.5071693558 1.3838144041 2.046220532 0 -5.715886422 1.8590117502 0.3554166005 0 -5.3203570875 0.1837696881 0.7615671538 0 0.6938212296 -3.9339875903 1.1735312995 0 1.6150652497 -3.1707171615 -2.955263625 0 1.9819278653 3.5479208021 -1.1366782186 0 0.0473924729 5.0097502933 2.2607732717