Gaussian 16 GINC-BELVIS22 APULGAR Optimization trifloxystrobin CONF20 water EM64L-G16RevC.01 14-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 106 106 752 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C20H19F3N2O4)] C1[X(C20H19F3N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 389.2202095999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.904,-2.241,.907;3.8155,-1.3999,2.5584;2.7748,-2.516,1.0464;-1.3862,2.0637,.4879;-3.1287,1.4624,-2.5665;-.3975,-1.1194,-1.3745;-4.3872,.9797,-.7853;-.1143,1.5741,.5951;-1.3531,-.2928,-1.8296;-2.3462,.0659,1.5299;-2.4143,-.6845,.3517;-2.1749,1.5619,1.5486;2.0177,1.3391,-.2939;-2.4701,-.5906,2.75;3.5402,-.3703,.4641;2.2602,.1592,.4065;-2.6013,-2.0637,.4213;.6502,1.8967,-.3729;3.0822,1.9725,-.9323;-2.2843,-.067,-.9879;-2.6713,-1.9607,2.8135;-2.737,-2.702,1.6431;4.6011,.2734,-.1616;4.3624,1.4466,-.8585;3.7622,-1.6307,1.2372;.2903,2.7712,-1.5299;-3.3731,.8462,-1.4294;-4.1464,2.3325,-3.0727;.6179,-1.3007,-2.3538;-1.7587,1.8703,2.5117;-3.1401,2.0602,1.4416;-2.4007,-.0163,3.6661;1.4342,-.3487,.8863;-2.6586,-2.6428,-.4917;2.9208,2.8877,-1.4863;-2.7668,-2.4476,3.7749;-2.888,-3.7726,1.6789;5.6043,-.1275,-.1213;5.1808,1.9526,-1.3516;-.7794,2.8057,-1.7134;.6247,3.7945,-1.3468;.7811,2.4282,-2.4386;-5.0653,1.7864,-3.2825;-4.3537,3.1456,-2.378;-3.7517,2.7421,-3.9971;1.3685,-1.937,-1.8904;.2267,-1.7967,-3.2437;1.0759,-.3516,-2.6367; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3658822/Gau-15026.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3658822/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization trifloxystrobin CONF20 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 19 19 19 16 16 16 16 14 14 12 12 12 12 12 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 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 0 0 0 0 0 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 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 -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 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 19 19 20 21 21 22 23 23 24 26 26 26 28 28 28 29 29 29 25 25 25 8 12 27 28 9 29 27 18 20 11 12 14 17 20 30 31 16 18 19 21 32 16 23 25 33 22 34 26 24 35 27 22 36 37 24 38 39 40 41 42 43 44 45 46 47 48 1.3362 1.3423 1.3398 1.3671 1.4139 1.3162 1.4314 1.3429 1.4223 1.2087 1.275 1.2753 1.3985 1.5059 1.391 1.3936 1.4808 1.0935 1.0915 1.3934 1.479 1.3936 1.3862 1.0835 1.3864 1.3897 1.4952 1.0819 1.3851 1.0827 1.4942 1.3859 1.0819 1.4882 1.3869 1.0819 1.0817 1.3853 1.0811 1.0813 1.0859 1.092 1.0883 1.0893 1.0894 1.0854 1.0877 1.0914 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 8 27 9 4 6 11 11 12 10 10 17 4 4 4 10 10 30 16 16 18 10 10 21 16 16 23 13 13 15 11 11 22 8 8 13 13 13 24 9 9 11 14 14 22 17 17 21 15 15 24 19 19 23 1 1 1 2 2 3 18 18 18 40 40 41 5 5 7 5 5 5 43 43 44 6 6 6 46 46 47 4 5 6 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 12 28 29 18 20 12 14 14 17 20 20 10 30 31 30 31 31 18 19 19 21 32 32 23 25 25 15 33 33 22 34 34 13 26 26 24 35 35 11 27 27 22 36 36 21 37 37 24 38 38 23 39 39 2 3 15 3 15 15 40 41 42 41 42 42 7 20 20 43 44 45 44 45 45 46 47 48 47 48 48 109.4514 117.2595 110.684 114.0546 113.8853 123.3037 118.771 117.9111 119.7034 122.2829 118.0121 113.998 110.3831 104.9299 109.5389 110.5971 107.1058 120.472 118.8294 120.693 121.3043 119.0614 119.633 120.6136 118.715 120.658 120.3292 119.1806 120.4776 120.8822 119.6241 119.4851 114.7321 126.2688 118.9964 120.5768 120.3374 119.0839 125.9671 116.5586 117.3891 119.7708 119.8911 120.3354 119.5605 119.9273 120.5115 119.156 121.3254 119.5167 120.487 119.8204 119.6921 106.7248 107.0229 112.5894 106.4493 111.7076 111.9619 112.7532 110.1697 110.7003 107.4712 108.2508 107.2891 124.3686 114.0597 121.5679 111.2913 111.3137 105.7876 109.6627 109.3847 109.3062 105.9003 111.3095 111.5504 109.1996 109.2541 109.5307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 8 28 28 27 27 27 29 9 9 9 4 4 6 6 12 12 14 14 11 11 11 14 14 14 11 11 12 12 10 10 20 20 10 10 17 17 18 18 19 19 16 16 19 19 16 16 18 18 10 10 32 32 23 23 25 25 16 16 25 25 16 16 16 23 23 23 11 11 34 34 8 8 8 13 13 13 13 13 35 35 9 9 11 11 14 14 36 36 15 15 38 38 4 4 4 4 5 5 5 5 5 6 6 6 6 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 8 12 12 12 27 27 28 28 28 9 29 29 29 18 18 20 20 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 20 20 20 20 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 16 16 16 16 23 23 23 23 25 25 25 25 25 25 22 22 22 22 26 26 26 26 26 26 24 24 24 24 27 27 27 27 22 22 22 22 24 24 24 24 18 10 30 31 7 20 43 44 45 20 46 47 48 13 26 11 27 17 20 17 20 4 30 31 4 30 31 21 32 21 32 22 34 22 34 9 27 9 27 15 33 15 33 8 26 8 26 24 35 24 35 22 36 22 36 13 33 13 33 24 38 24 38 1 2 3 1 2 3 21 37 21 37 40 41 42 40 41 42 23 39 23 39 5 7 5 7 17 37 17 37 19 39 19 39 175.317 -63.4933 60.2836 175.3596 -0.8451 178.4542 -61.8125 60.8501 179.4777 -178.7409 177.2864 -64.1487 58.5259 -178.1369 2.4639 -3.6709 179.7893 -178.693 1.7655 -0.0962 -179.6377 -33.3605 -157.5918 84.5818 148.0315 23.8001 -94.0263 -0.6536 178.941 178.0193 -2.3861 0.7756 179.7057 -179.6635 -0.7334 116.1668 -67.3191 -63.3821 113.132 179.157 0.4437 0.0195 -178.6938 25.9775 -154.5764 -154.9012 24.5449 -0.7557 179.7485 -179.8913 0.613 0.7294 -179.866 -178.8629 0.5417 0.7137 179.4101 179.3907 -1.9128 -0.7052 179.7938 -179.3564 1.1426 161.6661 -78.2606 41.025 -19.6575 100.4158 -140.2986 -0.7051 179.598 -179.6367 0.6665 -23.2692 96.7896 -144.7036 157.3547 -82.5864 35.9203 0.7685 -179.4874 -179.7295 0.0146 -9.6705 169.6506 173.4833 -7.1955 -0.0441 179.651 -179.446 0.2491 -0.0331 -179.7776 179.4771 -0.2674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 781 A 752 A 1196 781 2951.6382255168 48 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= 752 RedAO= T EigKep= 1.14D-06 NBF= 752 NBsUse= 746 1.00D-06 EigRej= 8.65D-07 NBFU= 746 Berny optimization. local minimum Step number 19 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00446 0.00828 0.00846 0.00944 0.01082 0.01312 0.01391 0.01494 0.01666 0.01694 0.01730 0.01829 0.01892 0.02184 0.02217 0.02222 0.02233 0.02237 0.02239 0.02253 0.02262 0.02264 0.02267 0.02275 0.02277 0.02302 0.02443 0.02617 0.03152 0.03509 0.04384 0.05163 0.06035 0.06580 0.07260 0.07470 0.08073 0.10251 0.10263 0.10533 0.10666 0.10747 0.10799 0.12170 0.13265 0.14880 0.15801 0.15874 0.15977 0.15990 0.15995 0.15999 0.15999 0.16000 0.16002 0.16004 0.16006 0.16017 0.16021 0.16046 0.16147 0.16179 0.19491 0.21405 0.21997 0.22035 0.22637 0.22984 0.23521 0.23910 0.24441 0.24481 0.24572 0.24849 0.24981 0.24999 0.25000 0.25017 0.25031 0.25249 0.25316 0.25577 0.27247 0.30024 0.30919 0.31316 0.31988 0.33153 0.33510 0.34131 0.34392 0.34570 0.34602 0.34671 0.34679 0.34814 0.34861 0.34892 0.35033 0.35171 0.35317 0.35355 0.35573 0.35695 0.35759 0.35777 0.35800 0.35807 0.35845 0.35882 0.37116 0.38881 0.40594 0.41848 0.42397 0.43006 0.43096 0.43632 0.44829 0.46333 0.47060 0.47149 0.47510 0.47650 0.47902 0.47961 0.49776 0.55018 0.55970 0.56350 0.56916 0.59937 0.62782 0.75054 0.77771 0.98740 1.80751 -4.21950898e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A74 A75 A76 A77 A78 A79 A80 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 2.55864 2.57905 2.56442 2.65963 2.70910 2.51709 2.73990 2.59938 2.72358 2.30267 2.42638 2.42787 2.65724 2.86156 2.64273 2.64816 2.81271 2.06550 2.06401 2.64452 2.80615 2.64841 2.63092 2.05027 2.62914 2.63746 2.83358 2.04312 2.62800 2.04734 2.83669 2.63213 2.04676 2.83078 2.63465 2.04854 2.04801 2.63112 2.04550 2.04715 2.05427 2.06997 2.06112 2.06048 2.06080 2.05437 2.05759 2.06403 2.06261 1.91407 2.03127 1.92110 1.96737 1.98322 2.15911 2.07136 2.05230 2.08889 2.14239 2.05190 2.00192 1.91368 1.80787 1.91866 1.92360 1.89297 2.09774 2.07609 2.10856 2.11820 2.07586 2.08912 2.11301 2.07029 2.09984 2.09426 2.08887 2.09924 2.11080 2.07802 2.09433 2.00835 2.19101 2.08382 2.10489 2.09427 2.08401 2.19694 2.02577 2.05985 2.09077 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0.00002 -0.00000 -0.00003 -0.00005 -0.00006 0.00004 0.00010 0.00010 0.00010 -0.00012 0.00005 0.00005 0.00003 0.00010 -0.00002 -0.00010 -0.00000 -0.00002 -0.00002 -0.00004 -0.00003 -0.00009 -0.00008 -0.00002 -0.00008 -0.00006 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00014 -0.00024 -0.00013 -0.00023 0.00010 0.00008 0.00003 0.00000 -0.00004 0.00008 0.00003 0.00015 -0.00002 -0.00003 -0.00009 -0.00010 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00009 -0.00006 -0.00001 -0.00001 0.00006 0.00007 0.00003 0.00003 0.00001 -0.00004 -0.00004 -0.00006 0.00002 0.00001 0.00002 0.00002 0.00006 0.00004 0.00006 -0.00007 -0.00009 -0.00007 -0.00001 0.00000 -0.00000 0.00001 -0.00005 0.00005 0.00004 0.00014 -0.00002 -0.00002 -0.00001 -0.00000 0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00008 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00012 -0.00025 -0.00025 -0.00026 0.00001 0.00021 0.00032 0.00033 0.00032 -0.00009 -0.00003 -0.00004 -0.00004 0.00011 0.00002 -0.00010 -0.00013 0.00002 0.00004 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00019 -0.00016 -0.00017 -0.00014 0.00011 0.00010 0.00003 0.00001 0.00003 0.00012 0.00012 0.00021 -0.00002 -0.00002 -0.00011 -0.00010 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00001 -0.00006 -0.00005 -0.00002 -0.00001 0.00003 0.00005 0.00054 0.00057 0.00053 0.00048 0.00051 0.00047 -0.00000 0.00000 0.00001 0.00002 0.00018 0.00020 0.00018 0.00008 0.00010 0.00009 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00017 -0.00005 0.00014 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00002 0.00001 0.00001 2.55862 2.57904 2.56444 2.65964 2.70908 2.51710 2.73990 2.59940 2.72358 2.30266 2.42637 2.42786 2.65724 2.86157 2.64273 2.64817 2.81271 2.06551 2.06401 2.64450 2.80618 2.64842 2.63092 2.05027 2.62916 2.63745 2.83360 2.04313 2.62800 2.04734 2.83669 2.63213 2.04676 2.83081 2.63467 2.04854 2.04802 2.63113 2.04550 2.04715 2.05427 2.06998 2.06112 2.06047 2.06080 2.05438 2.05759 2.06404 2.06261 1.91408 2.03126 1.92110 1.96729 1.98321 2.15912 2.07136 2.05229 2.08889 2.14241 2.05188 2.00194 1.91368 1.80789 1.91865 1.92359 1.89296 2.09773 2.07611 2.10855 2.11820 2.07585 2.08913 2.11301 2.07026 2.09987 2.09425 2.08887 2.09924 2.11081 2.07801 2.09434 2.00836 2.19102 2.08381 2.10487 2.09427 2.08402 2.19694 2.02578 2.05985 2.09077 2.09251 2.09985 2.08614 2.09344 2.10359 2.07639 2.10338 2.10329 2.10153 2.09163 2.08998 1.85131 1.86202 1.97115 1.84756 1.95959 1.96318 1.94548 1.91142 1.92574 1.89090 1.90843 1.88040 2.16167 1.99278 2.12873 1.92339 1.91845 1.83493 1.92422 1.93086 1.93027 1.83399 1.92403 1.92656 1.92483 1.92112 1.93117 3.03053 -1.11534 1.05301 3.07065 0.02657 -3.11048 -1.07096 1.05327 3.13114 -3.11367 3.10151 -1.10793 1.03085 -3.08731 0.05671 -0.06241 3.11816 -3.10620 0.03552 0.00362 -3.13785 -0.53056 -2.69627 1.50128 2.64249 0.47677 -1.60887 -0.01715 3.12189 3.09462 -0.04952 0.01260 -3.13702 -3.12912 0.00446 2.08680 -1.09445 -1.05467 2.04726 3.10207 0.00385 0.00296 -3.09526 0.56691 -2.57695 -2.61797 0.52135 -0.01794 3.13018 -3.11678 0.03135 0.01448 -3.13770 -3.12455 0.00646 0.01233 3.11029 -3.13915 -0.04119 -0.01256 -3.13743 3.13909 0.01422 2.75782 -1.43300 0.64885 -0.39358 1.69878 -2.50255 -0.01543 3.13317 3.13425 -0.00033 -0.41076 1.68146 -2.53471 2.73336 -1.45761 0.60941 0.01785 -3.13322 -3.13023 0.00188 -0.17672 2.96932 3.00064 -0.13651 0.00196 3.13650 -3.12899 0.00555 -0.00253 -3.13465 3.12234 -0.00978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.001417 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.686516e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 19 19 20 21 21 22 23 23 24 26 26 26 28 28 28 29 29 29 25 25 25 8 12 27 28 9 29 27 18 20 11 12 14 17 20 30 31 16 18 19 21 32 16 23 25 33 22 34 26 24 35 27 22 36 37 24 38 39 40 41 42 43 44 45 46 47 48 1.354 1.3648 1.357 1.4074 1.4336 1.332 1.4499 1.3755 1.4413 1.2185 1.284 1.2848 1.4061 1.5143 1.3985 1.4013 1.4884 1.093 1.0922 1.3994 1.485 1.4015 1.3922 1.085 1.3913 1.3957 1.4995 1.0812 1.3907 1.0834 1.5011 1.3929 1.0831 1.498 1.3942 1.084 1.0838 1.3923 1.0824 1.0833 1.0871 1.0954 1.0907 1.0904 1.0905 1.0871 1.0888 1.0922 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 8 27 9 4 6 11 11 12 10 10 17 4 4 4 10 10 30 16 16 18 10 10 21 16 16 23 13 13 15 11 11 22 8 8 13 13 13 24 9 9 11 14 14 22 17 17 21 15 15 24 19 19 23 1 1 1 2 2 3 18 18 18 40 40 41 5 5 7 5 5 5 43 43 44 6 6 6 46 46 47 4 5 6 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 12 28 29 18 20 12 14 14 17 20 20 10 30 31 30 31 31 18 19 19 21 32 32 23 25 25 15 33 33 22 34 34 13 26 26 24 35 35 11 27 27 22 36 36 21 37 37 24 38 38 23 39 39 2 3 15 3 15 15 40 41 42 41 42 42 7 20 20 43 44 45 44 45 45 46 47 48 47 48 48 109.6681 116.3832 110.0708 112.7219 113.6301 123.7078 118.6804 117.5881 119.6848 122.75 117.5652 114.7016 109.6459 103.5835 109.931 110.2139 108.4593 120.1916 118.951 120.8117 121.3639 118.9379 119.698 121.0667 118.6191 120.3118 119.9922 119.6834 120.2774 120.9401 119.0618 119.9965 115.0702 125.5358 119.3939 120.6013 119.9929 119.4048 125.8752 116.0682 118.0207 119.7923 119.8919 120.313 119.5272 119.9447 120.5269 118.9682 120.515 120.5098 120.4088 119.8413 119.7477 106.0711 106.6856 112.9374 105.8581 112.2772 112.4832 111.4681 109.5152 110.3377 108.3397 109.3445 107.7395 123.8537 114.1786 121.9673 110.2015 109.9208 105.1338 110.2491 110.6299 110.596 105.0795 110.2388 110.3837 110.2847 110.0719 110.6481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 8 8 8 28 28 27 27 27 29 9 9 9 4 4 6 6 12 12 14 14 11 11 11 14 14 14 11 11 12 12 10 10 20 20 10 10 17 17 18 18 19 19 16 16 19 19 16 16 18 18 10 10 32 32 23 23 25 25 16 16 25 25 16 16 16 23 23 23 11 11 34 34 8 8 8 13 13 13 13 13 35 35 9 9 11 11 14 14 36 36 15 15 38 4 4 4 4 5 5 5 5 5 6 6 6 6 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 8 12 12 12 27 27 28 28 28 9 29 29 29 18 18 20 20 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 20 20 20 20 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 16 16 16 16 23 23 23 23 25 25 25 25 25 25 22 22 22 22 26 26 26 26 26 26 24 24 24 24 27 27 27 27 22 22 22 22 24 24 24 18 10 30 31 7 20 43 44 45 20 46 47 48 13 26 11 27 17 20 17 20 4 30 31 4 30 31 21 32 21 32 22 34 22 34 9 27 9 27 15 33 15 33 8 26 8 26 24 35 24 35 22 36 22 36 13 33 13 33 24 38 24 38 1 2 3 1 2 3 21 37 21 37 40 41 42 40 41 42 23 39 23 39 5 7 5 7 17 37 17 37 19 39 19 173.6433 -63.8902 60.3472 175.9501 1.5217 -178.2292 -61.3799 60.3295 179.3827 -178.3955 177.7052 -63.4776 59.0657 -176.8959 3.2485 -3.5698 178.6648 -177.9734 2.0328 0.2089 -179.7849 -30.3976 -154.4837 86.0163 151.4016 27.3155 -92.1845 -0.9845 178.8695 177.3095 -2.8365 0.721 -179.7376 -179.2849 0.2565 119.5754 -62.6985 -60.4186 117.3075 177.7289 0.2144 0.1681 -177.3463 32.4796 -147.6553 -150.0056 29.8595 -1.0269 179.347 -178.572 1.8019 0.8308 -179.7761 -179.0222 0.371 0.7068 178.2064 -179.8568 -2.3572 -0.718 -179.761 179.855 0.8121 157.9809 -82.1375 37.1464 -22.5782 97.3033 -143.4128 -0.8841 179.5174 179.5787 -0.0197 -23.5449 96.3293 -145.2384 156.6053 -83.5206 34.9117 1.0233 -179.5204 -179.3484 0.1079 -10.1243 170.1196 171.9268 -7.8293 0.1123 179.7084 -179.2782 0.3178 -0.1467 -179.6035 178.8963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0574577620 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.2202095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.904,-2.241,.907;3.8155,-1.3999,2.5584;2.7748,-2.516,1.0464;-1.3862,2.0637,.4879;-3.1287,1.4624,-2.5665;-.3975,-1.1194,-1.3745;-4.3872,.9797,-.7853;-.1143,1.5741,.5951;-1.3531,-.2929,-1.8296;-2.3462,.0659,1.5299;-2.4143,-.6845,.3517;-2.1749,1.5619,1.5486;2.0177,1.3391,-.2939;-2.4701,-.5906,2.75;3.5402,-.3703,.4641;2.2602,.1592,.4065;-2.6013,-2.0637,.4213;.6502,1.8967,-.3729;3.0822,1.9725,-.9323;-2.2843,-.067,-.9879;-2.6713,-1.9607,2.8135;-2.737,-2.702,1.6431;4.6011,.2734,-.1616;4.3624,1.4466,-.8585;3.7621,-1.6307,1.2372;.2903,2.7712,-1.5299;-3.3731,.8462,-1.4294;-4.1464,2.3325,-3.0727;.6179,-1.3007,-2.3538;-1.7587,1.8703,2.5117;-3.1401,2.0602,1.4416;-2.4007,-.0163,3.6661;1.4342,-.3487,.8863;-2.6586,-2.6428,-.4917;2.9208,2.8877,-1.4863;-2.7668,-2.4476,3.7749;-2.888,-3.7726,1.6789;5.6043,-.1274,-.1213;5.1808,1.9526,-1.3515;-.7794,2.8057,-1.7135;.6247,3.7945,-1.3468;.7811,2.4282,-2.4386;-5.0653,1.7864,-3.2825;-4.3537,3.1456,-2.378;-3.7517,2.7421,-3.9971;1.3685,-1.937,-1.8904;.2267,-1.7967,-3.2437;1.0759,-.3516,-2.6367; 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7.348868 3.474263 4.214364 5.199566 4.748057 0.000000 7.701410 7.263785 5.648343 4.972910 4.623684 2.865806 4.024473 5.043504 3.002752 3.394319 2.146132 4.698523 6.145074 3.841238 6.671060 5.731713 1.082679 5.618677 7.379195 2.649697 3.374807 2.137069 7.830489 8.133373 6.726039 6.251813 3.682830 5.799010 4.000558 5.495283 5.107608 4.924619 4.890069 0.000000 5.997096 5.961796 5.969596 4.808981 6.308328 5.203852 7.585426 3.907625 5.338530 6.693338 6.678474 6.077395 2.153087 7.688043 3.847332 3.385835 7.658266 2.716116 1.081928 6.005943 8.559577 8.546850 3.378289 2.132877 5.342408 2.633436 6.616970 7.264295 4.857763 6.238329 6.781683 7.956040 4.279447 7.918667 0.000000 8.191992 6.775304 6.177264 5.750027 7.458747 5.821868 5.930186 5.772419 6.168583 3.396283 3.866626 4.624151 7.333809 2.141724 7.419893 6.588782 3.379498 6.910385 8.712397 5.346421 1.081946 2.147084 8.785514 9.351874 7.052237 8.045027 6.188836 8.464187 7.094508 4.610495 5.089655 2.461123 5.513391 4.272391 9.407135 0.000000 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0.2459119 0.1210559 0.0997570 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= 771 770 771 771 771 MxSgAt= 48 MxSgA2= 48. 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= 752 RedAO= T EigKep= 1.24D-06 NBF= 752 NBsUse= 746 1.00D-06 EigRej= 9.34D-07 NBFU= 746 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= 771 770 770 770 771 MxSgAt= 48 MxSgA2= 48. 1 2.37725476e-01 -2.28689222e+00 3.15537118e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 9 9 9 8 8 8 8 7 7 6 6 6 6 6 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 1 1 0.013387377 -0.007840825 -0.003192294 0.000799872 0.001827652 0.017564654 -0.011503209 -0.011204857 -0.001552806 -0.012429483 0.012680562 -0.008807014 0.007439857 0.003342524 -0.009567009 0.009554641 -0.011299601 0.010396140 -0.015555878 0.003768115 0.008851782 0.010291534 -0.007411485 0.010005195 -0.004191730 0.008781122 -0.014087943 -0.000653120 0.001389146 0.001280173 0.001852062 0.000084254 -0.000881563 -0.008040256 -0.000476573 0.010378553 -0.001911779 0.001498053 0.000544660 0.000113846 0.001863356 0.004652890 -0.000517992 0.001364374 -0.000821220 -0.004149823 -0.004065716 0.002701171 -0.000947306 -0.003842147 -0.003941248 0.007517957 0.001291545 -0.007820684 0.000514877 0.004857818 -0.003458872 -0.008556936 0.001485545 0.005508078 -0.000412137 -0.001925578 0.004682887 -0.000836828 -0.004762012 0.000021876 0.006211701 -0.001402245 -0.000151474 0.003265890 0.002418322 -0.002339633 -0.001968347 0.011751603 -0.009579176 -0.003370262 0.002267422 -0.003816206 0.008630410 -0.006946660 0.000955936 -0.007063489 0.007644478 -0.005348681 0.010512601 -0.002733791 -0.007588221 0.001529601 0.000441857 -0.000360873 -0.000756281 0.000168980 -0.002262821 0.000075942 0.000733972 0.000893494 0.000581405 -0.000867540 -0.000237588 0.000700179 0.000405315 -0.001330539 -0.000241379 0.000534885 -0.000174349 -0.000103282 -0.000725121 0.001387050 -0.000258581 -0.001501519 0.000033304 0.000342995 -0.001915370 0.000903178 0.001186589 0.000720749 -0.000699248 -0.002304791 -0.001390523 0.001881549 0.001202953 0.001874802 0.001123148 0.001163025 -0.001079367 -0.001098784 -0.000467283 -0.002332924 0.001202822 0.000694968 -0.000298627 0.002545622 0.001694266 -0.000039191 -0.001355125 0.000275216 -0.000610788 0.001818251 -0.002444264 -0.000522461 -0.000281589 -0.000855328 0.001998472 0.001422547 0.017564654 0.005292159 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1483.87988129101 -1483.87988504784 -0.000003756829 -1483.87988504107 0.000000006764 -1483.87988509004 -0.000000048961 -1483.87988509172 -0.000000001682 -1483.87988509248 -0.000000000765 -1483.87988509236 0.000000000118 -1483.87988509245 -0.000000000091 -1483.87988509 8 1.478297048653e+03 -9.373814268374e+03 3.464195877590e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773632736 LenY= 3773021994 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) PT258098.100S 2022-05-14T20:22:24.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F F F O O O O N N C C C C C 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 H H -0.147504 -0.080610 -0.110417 0.203977 -0.055823 0.220134 -0.318109 -0.364930 -0.334037 0.748508 0.248028 -0.409025 0.504864 -0.294477 -0.516073 -0.657786 -0.274274 0.435392 -0.139472 0.060934 -0.325112 -0.304788 -0.079465 -0.459175 0.805743 -0.772532 -0.514204 -0.246648 -0.316529 0.191227 0.229428 0.158918 0.193032 0.160507 0.178370 0.165824 0.166090 0.172656 0.171732 0.191178 0.200268 0.192333 0.187605 0.190587 0.186902 0.190838 0.181183 0.184735 -0.00000 -24.72250 -24.72074 -24.71751 -19.18694 -19.18249 -19.17609 -19.13066 -14.38924 -14.36496 -10.43727 -10.32395 -10.23904 -10.22833 -10.22719 -10.22125 -10.21314 -10.20882 -10.20199 -10.19993 -10.19640 -10.19425 -10.19392 -10.19011 -10.18703 -10.18342 -10.18049 -10.17895 -10.17803 -10.16664 -1.32478 -1.23918 -1.23393 -1.12752 -1.11473 -1.09757 -1.03805 -0.90979 -0.90464 -0.87744 -0.86455 -0.80061 -0.78077 -0.76720 -0.76416 -0.74983 -0.73412 -0.71194 -0.70063 -0.68564 -0.64984 -0.63895 -0.63804 -0.61035 -0.60972 -0.60394 -0.59863 -0.58480 -0.56468 -0.54935 -0.54204 -0.52729 -0.51563 -0.50742 -0.50037 -0.49430 -0.49337 -0.48554 -0.48388 -0.48176 -0.47903 -0.47142 -0.46755 -0.46008 -0.45161 -0.44715 -0.44463 -0.43960 -0.43838 -0.42835 -0.42524 -0.42433 -0.42041 -0.41906 -0.41502 -0.40736 -0.39490 -0.38955 -0.38697 -0.38178 -0.37458 -0.37238 -0.36656 -0.36483 -0.36025 -0.35784 -0.34994 -0.32339 -0.31389 -0.29868 -0.29241 -0.29123 -0.27982 -0.27573 -0.25895 -0.25611 -0.24580 -0.07250 -0.05618 -0.03880 -0.02641 -0.02192 0.00305 0.01282 0.01360 0.01390 0.02103 0.02744 0.03023 0.03234 0.03653 0.04047 0.04315 0.04525 0.04848 0.05095 0.05529 0.05716 0.06066 0.06286 0.06527 0.06593 0.07190 0.07682 0.08323 0.08618 0.08730 0.09084 0.09313 0.09663 0.10128 0.10429 0.10526 0.10746 0.10909 0.11237 0.11560 0.11967 0.12199 0.12289 0.12686 0.13290 0.13408 0.13541 0.13791 0.14005 0.14275 0.14660 0.15057 0.15163 0.15330 0.15593 0.16019 0.16177 0.16383 0.16591 0.17158 0.17266 0.17503 0.17701 0.17945 0.18203 0.18420 0.18748 0.18865 0.19109 0.19207 0.19620 0.19706 0.20211 0.20531 0.20576 0.20689 0.20949 0.21169 0.21435 0.21586 0.21963 0.22105 0.22269 0.22684 0.23152 0.23194 0.23611 0.23732 0.24088 0.24255 0.24546 0.24643 0.24981 0.25004 0.25394 0.25719 0.25804 0.26379 0.26468 0.26625 0.27233 0.27401 0.27740 0.28164 0.28309 0.28352 0.28765 0.29209 0.29442 0.29637 0.30098 0.30222 0.30590 0.30837 0.30976 0.31635 0.31672 0.32212 0.32658 0.32736 0.33050 0.33313 0.33573 0.33993 0.34344 0.34559 0.34738 0.35132 0.35666 0.35847 0.36022 0.36262 0.36484 0.36872 0.37161 0.37603 0.37765 0.38491 0.38764 0.38981 0.39334 0.39462 0.39760 0.40638 0.40762 0.41474 0.42061 0.42607 0.42947 0.43197 0.43786 0.43986 0.44900 0.45902 0.46313 0.46716 0.47120 0.48125 0.48718 0.49096 0.49348 0.50112 0.50409 0.51076 0.51508 0.51953 0.52408 0.53205 0.53449 0.54704 0.54883 0.55023 0.55797 0.55913 0.56059 0.56368 0.56920 0.57247 0.58006 0.58295 0.58911 0.59512 0.59664 0.60514 0.60847 0.61096 0.61670 0.62032 0.62724 0.62900 0.63821 0.63890 0.64364 0.65263 0.65826 0.65877 0.66616 0.67132 0.67444 0.67919 0.68246 0.68641 0.69636 0.70283 0.70455 0.71126 0.71373 0.71862 0.72102 0.72578 0.73115 0.73242 0.74229 0.74569 0.75101 0.75490 0.75848 0.76080 0.76355 0.76499 0.76965 0.77693 0.78397 0.78516 0.79081 0.79582 0.80395 0.80581 0.81302 0.81405 0.82291 0.83068 0.83298 0.83683 0.83741 0.84669 0.85035 0.86021 0.86507 0.88003 0.88822 0.89412 0.90442 0.92000 0.92425 0.92918 0.93791 0.94250 0.95073 0.95540 0.96022 0.97477 0.98082 0.99039 0.99849 1.01416 1.02285 1.02708 1.02934 1.03229 1.03741 1.04261 1.04936 1.05197 1.06378 1.07148 1.08038 1.08300 1.08661 1.09146 1.09342 1.09954 1.10381 1.11448 1.11759 1.12456 1.13163 1.13890 1.14588 1.15430 1.17105 1.17289 1.17808 1.20032 1.20503 1.21530 1.22717 1.23891 1.25501 1.26048 1.27114 1.28130 1.29510 1.30183 1.32194 1.33275 1.33578 1.34661 1.35517 1.36164 1.37104 1.38230 1.38908 1.39419 1.39662 1.39917 1.42183 1.42803 1.42817 1.44006 1.44223 1.44783 1.45710 1.46021 1.46850 1.47602 1.48023 1.48331 1.48829 1.48961 1.50021 1.51230 1.51658 1.52351 1.52732 1.52971 1.53719 1.54227 1.54451 1.54771 1.55281 1.56291 1.56813 1.57265 1.57606 1.57849 1.58380 1.59119 1.59671 1.60327 1.61148 1.62107 1.62554 1.63045 1.64355 1.64777 1.65996 1.66524 1.67439 1.68000 1.68599 1.69891 1.70508 1.71390 1.71634 1.72141 1.72766 1.73670 1.73874 1.74225 1.74607 1.75425 1.75701 1.76450 1.76812 1.77915 1.78101 1.78166 1.79095 1.80513 1.80836 1.81124 1.81446 1.82668 1.83345 1.84164 1.85090 1.86853 1.87277 1.88425 1.89509 1.90411 1.91746 1.92109 1.92421 1.92989 1.93622 1.94228 1.94493 1.95789 1.96064 1.96539 1.97270 1.98422 1.98781 1.99462 2.00415 2.00835 2.02422 2.03157 2.03831 2.04442 2.04931 2.05162 2.06045 2.07282 2.09509 2.10416 2.11827 2.11964 2.12996 2.13881 2.14445 2.15188 2.15603 2.16850 2.17402 2.19416 2.19563 2.20916 2.21796 2.23497 2.23990 2.25047 2.26111 2.27824 2.28144 2.30415 2.33568 2.34953 2.35785 2.37864 2.39923 2.40877 2.41418 2.42221 2.42771 2.44686 2.45185 2.46766 2.47219 2.48715 2.50142 2.50941 2.51067 2.52257 2.53176 2.55822 2.56335 2.56708 2.56980 2.57995 2.59057 2.60393 2.62118 2.63033 2.63592 2.64135 2.64982 2.65645 2.67239 2.67661 2.69459 2.70261 2.70796 2.71690 2.72402 2.73029 2.73507 2.74060 2.74705 2.75506 2.76102 2.76695 2.78869 2.79346 2.79876 2.80423 2.81689 2.81953 2.82234 2.82846 2.83587 2.84666 2.84930 2.85346 2.85823 2.87129 2.87847 2.88678 2.89507 2.89963 2.90813 2.91685 2.93539 2.95990 2.96830 2.97846 2.98648 2.99271 3.01266 3.01805 3.02261 3.03158 3.03546 3.05332 3.06652 3.07677 3.08845 3.09196 3.11269 3.12624 3.13759 3.15159 3.16848 3.17525 3.19963 3.20811 3.22012 3.22651 3.23924 3.24244 3.26937 3.31594 3.34717 3.35874 3.36565 3.38362 3.39393 3.40531 3.42339 3.44586 3.50604 3.52739 3.55625 3.57037 3.57908 3.58445 3.60646 3.61510 3.65262 3.66659 3.69941 3.71330 3.74399 3.75208 3.76284 3.77531 3.78187 3.78756 3.79274 3.79560 3.81502 3.82050 3.83879 3.85336 3.85805 3.86683 3.90858 3.92308 3.95747 3.99607 4.01698 4.02487 4.03558 4.03689 4.04822 4.05719 4.09553 4.10336 4.10966 4.12673 4.13939 4.15475 4.15990 4.17289 4.18585 4.20466 4.30114 4.33348 4.38725 4.39245 4.46287 4.70428 4.73806 4.77692 4.84744 4.85357 4.91185 4.92429 5.05317 5.10510 5.15196 5.19871 5.24130 5.40272 5.47484 5.50103 5.63646 5.75504 5.83212 5.88544 6.32704 6.35809 6.37427 6.39213 6.39746 6.42897 6.47479 6.72650 6.73596 23.51069 23.63300 23.66727 23.83849 23.88084 23.90943 23.92933 23.93925 23.94859 23.95842 23.97020 23.98883 24.00747 24.02274 24.06519 24.08143 24.09181 24.09769 24.17737 24.18754 35.58727 35.59584 49.91267 49.94118 49.97604 50.03350 66.75167 66.76845 66.81691 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 40 41 42 43 44 45 46 47 48 F F F O O O O N N C C C C C 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 H H -0.144698 -0.092338 -0.121219 0.170319 -0.055361 0.173518 -0.304816 -0.367626 -0.328502 0.709132 0.289219 -0.375309 0.152482 -0.292826 -0.368516 -0.569254 -0.270043 0.416708 -0.093479 0.199003 -0.309519 -0.330697 0.028628 -0.416015 0.804751 -0.777147 -0.701935 -0.236547 -0.327205 0.195275 0.231617 0.162163 0.187094 0.165561 0.180204 0.168528 0.168278 0.177102 0.175128 0.195393 0.200765 0.197212 0.187699 0.193285 0.189079 0.192502 0.185347 0.187059 -0.00000 3.65720154e-01 -2.25920329e+00 2.55725251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9296 -5.7423 0.6500 5.8533 -174.3227 -138.5396 -159.5615 -9.3117 1.9268 -0.9067 -16.8481 18.9350 -2.0869 -9.3117 1.9268 -0.9067 83.9187 -25.5628 23.9276 -28.0740 -129.5325 16.1827 -14.4829 23.0942 -8.2723 17.7705 -8673.0306 -3444.3353 -1538.4734 213.2915 -95.7521 112.0982 17.6024 101.6312 -31.0750 -1836.5332 -1663.9227 -889.7545 -47.6461 -36.6405 24.7269 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-BELVIS22 APULGAR Optimization trifloxystrobin CONF20 water EM64L-G16RevC.01 138 C1[X(C20H19F3N2O4)] 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 0 0 0 0 0 0 0 0 0 389.2202095999997 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Optimization trifloxystrobin CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 19 19 19 16 16 16 16 14 14 12 12 12 12 12 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 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 0 0 0 0 0 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 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/water/CONF20/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 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 19 19 20 21 21 22 23 23 24 26 26 26 28 28 28 29 29 29 25 25 25 8 12 27 28 9 29 27 18 20 11 12 14 17 20 30 31 16 18 19 21 32 16 23 25 33 22 34 26 24 35 27 22 36 37 24 38 39 40 41 42 43 44 45 46 47 48 1.354 1.3648 1.357 1.4074 1.4336 1.332 1.4499 1.3755 1.4413 1.2185 1.284 1.2848 1.4061 1.5143 1.3985 1.4013 1.4884 1.093 1.0922 1.3994 1.485 1.4015 1.3922 1.085 1.3913 1.3957 1.4995 1.0812 1.3907 1.0834 1.5011 1.3929 1.0831 1.498 1.3942 1.084 1.0838 1.3923 1.0824 1.0833 1.0871 1.0954 1.0907 1.0904 1.0905 1.0871 1.0888 1.0922 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 A76 A77 A78 A79 A80 8 27 9 4 6 11 11 12 10 10 17 4 4 4 10 10 30 16 16 18 10 10 21 16 16 23 13 13 15 11 11 22 8 8 13 13 13 24 9 9 11 14 14 22 17 17 21 15 15 24 19 19 23 1 1 1 2 2 3 18 18 18 40 40 41 5 5 7 5 5 5 43 43 44 6 6 6 46 46 47 4 5 6 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 12 28 29 18 20 12 14 14 17 20 20 10 30 31 30 31 31 18 19 19 21 32 32 23 25 25 15 33 33 22 34 34 13 26 26 24 35 35 11 27 27 22 36 36 21 37 37 24 38 38 23 39 39 2 3 15 3 15 15 40 41 42 41 42 42 7 20 20 43 44 45 44 45 45 46 47 48 47 48 48 109.6681 116.3832 110.0708 112.7219 113.6301 123.7078 118.6804 117.5881 119.6848 122.75 117.5652 114.7016 109.6459 103.5835 109.931 110.2139 108.4593 120.1916 118.951 120.8117 121.3639 118.9379 119.698 121.0667 118.6191 120.3118 119.9922 119.6834 120.2774 120.9401 119.0618 119.9965 115.0702 125.5358 119.3939 120.6013 119.9929 119.4048 125.8752 116.0682 118.0207 119.7923 119.8919 120.313 119.5272 119.9447 120.5269 118.9682 120.515 120.5098 120.4088 119.8413 119.7477 106.0711 106.6856 112.9374 105.8581 112.2772 112.4832 111.4681 109.5152 110.3377 108.3397 109.3445 107.7395 123.8537 114.1786 121.9673 110.2015 109.9208 105.1338 110.2491 110.6299 110.596 105.0795 110.2388 110.3837 110.2847 110.0719 110.6481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 8 8 8 28 28 27 27 27 29 9 9 9 4 4 6 6 12 12 14 14 11 11 11 14 14 14 11 11 12 12 10 10 20 20 10 10 17 17 18 18 19 19 16 16 19 19 16 16 18 18 10 10 32 32 23 23 25 25 16 16 25 25 16 16 16 23 23 23 11 11 34 34 8 8 8 13 13 13 13 13 35 35 9 9 11 11 14 14 36 36 15 15 38 38 4 4 4 4 5 5 5 5 5 6 6 6 6 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 8 12 12 12 27 27 28 28 28 9 29 29 29 18 18 20 20 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 20 20 20 20 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 16 16 16 16 23 23 23 23 25 25 25 25 25 25 22 22 22 22 26 26 26 26 26 26 24 24 24 24 27 27 27 27 22 22 22 22 24 24 24 24 18 10 30 31 7 20 43 44 45 20 46 47 48 13 26 11 27 17 20 17 20 4 30 31 4 30 31 21 32 21 32 22 34 22 34 9 27 9 27 15 33 15 33 8 26 8 26 24 35 24 35 22 36 22 36 13 33 13 33 24 38 24 38 1 2 3 1 2 3 21 37 21 37 40 41 42 40 41 42 23 39 23 39 5 7 5 7 17 37 17 37 19 39 19 39 173.6433 -63.8902 60.3472 175.9501 1.5217 -178.2292 -61.3799 60.3295 179.3827 -178.3955 177.7052 -63.4776 59.0657 -176.8959 3.2485 -3.5698 178.6648 -177.9734 2.0328 0.2089 -179.7849 -30.3976 -154.4837 86.0163 151.4016 27.3155 -92.1845 -0.9845 178.8695 177.3095 -2.8365 0.721 -179.7376 -179.2849 0.2565 119.5754 -62.6985 -60.4186 117.3075 177.7289 0.2144 0.1681 -177.3463 32.4796 -147.6553 -150.0056 29.8595 -1.0269 179.347 -178.572 1.8019 0.8308 -179.7761 -179.0222 0.371 0.7068 178.2064 -179.8568 -2.3572 -0.718 -179.761 179.855 0.8121 157.9809 -82.1375 37.1464 -22.5782 97.3033 -143.4128 -0.8841 179.5174 179.5787 -0.0197 -23.5449 96.3293 -145.2384 156.6053 -83.5206 34.9117 1.0233 -179.5204 -179.3484 0.1079 -10.1243 170.1196 171.9268 -7.8293 0.1123 179.7084 -179.2782 0.3178 -0.1467 -179.6035 178.8963 -0.5605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00084 0.00304 0.00347 0.00520 0.00572 0.00720 0.01191 0.01477 0.01565 0.01627 0.01659 0.01732 0.01749 0.01881 0.01980 0.02139 0.02145 0.02174 0.02203 0.02424 0.02435 0.02480 0.02607 0.02706 0.02760 0.02855 0.02871 0.03244 0.04162 0.04894 0.05355 0.05416 0.05625 0.05719 0.06488 0.07251 0.08130 0.08230 0.08236 0.08301 0.08521 0.10379 0.10853 0.11118 0.11224 0.11818 0.11962 0.12069 0.12165 0.12212 0.12363 0.12420 0.12591 0.12697 0.12740 0.13763 0.13964 0.15220 0.17592 0.17868 0.18418 0.18478 0.18509 0.18536 0.18788 0.18900 0.18917 0.19192 0.19239 0.19285 0.19520 0.19768 0.20118 0.21208 0.22285 0.23156 0.23256 0.23315 0.23822 0.23990 0.24159 0.25425 0.26091 0.26815 0.27133 0.27777 0.28179 0.30124 0.30362 0.30876 0.32747 0.32991 0.33067 0.33185 0.33276 0.33542 0.33633 0.33707 0.34017 0.34057 0.34289 0.34438 0.34638 0.34857 0.35111 0.35377 0.35575 0.35698 0.35732 0.35810 0.35929 0.35973 0.36187 0.36545 0.36706 0.37706 0.38950 0.39627 0.40962 0.41603 0.42670 0.44034 0.45423 0.45782 0.46072 0.46220 0.46392 0.46730 0.47845 0.49886 0.50024 0.50589 0.61383 0.73204 0.74698 0.79483 1.00102 Angle between quadratic step and forces= 79.71 degrees. 1 2 0.00066730 0.00000032 0.00000030 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 R42 R43 R44 R45 R46 R47 R48 R49 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 A74 A75 A76 A77 A78 A79 A80 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 2.55864 2.57905 2.56442 2.65963 2.70910 2.51709 2.73990 2.59938 2.72358 2.30267 2.42638 2.42787 2.65724 2.86156 2.64273 2.64816 2.81271 2.06550 2.06401 2.64452 2.80615 2.64841 2.63092 2.05027 2.62914 2.63746 2.83358 2.04312 2.62800 2.04734 2.83669 2.63213 2.04676 2.83078 2.63465 2.04854 2.04801 2.63112 2.04550 2.04715 2.05427 2.06997 2.06112 2.06048 2.06080 2.05437 2.05759 2.06403 2.06261 1.91407 2.03127 1.92110 1.96737 1.98322 2.15911 2.07136 2.05230 2.08889 2.14239 2.05190 2.00192 1.91368 1.80787 1.91866 1.92360 1.89297 2.09774 2.07609 2.10856 2.11820 2.07586 2.08912 2.11301 2.07029 2.09984 2.09426 2.08887 2.09924 2.11080 2.07802 2.09433 2.00835 2.19101 2.08382 2.10489 2.09427 2.08401 2.19694 2.02577 2.05985 2.09077 2.09251 2.09986 2.08614 2.09343 2.10359 2.07639 2.10338 2.10329 2.10153 2.09162 2.08999 1.85129 1.86201 1.97113 1.84757 1.95961 1.96320 1.94549 1.91140 1.92576 1.89088 1.90842 1.88041 2.16165 1.99279 2.12873 1.92338 1.91848 1.83493 1.92421 1.93086 1.93027 1.83398 1.92403 1.92656 1.92483 1.92112 1.93117 3.03065 -1.11509 1.05326 3.07091 0.02656 -3.11069 -1.07128 1.05295 3.13082 -3.11359 3.10154 -1.10789 1.03089 -3.08742 0.05670 -0.06231 3.11829 -3.10622 0.03548 0.00365 -3.13784 -0.53054 -2.69625 1.50127 2.64246 0.47675 -1.60892 -0.01718 3.12186 3.09463 -0.04951 0.01258 -3.13701 -3.12911 0.00448 2.08698 -1.09430 -1.05450 2.04740 3.10195 0.00374 0.00293 -3.09528 0.56688 -2.57707 -2.61809 0.52115 -0.01792 3.13020 -3.11667 0.03145 0.01450 -3.13768 -3.12453 0.00647 0.01234 3.11029 -3.13909 -0.04114 -0.01253 -3.13742 3.13906 0.01417 2.75729 -1.43357 0.64833 -0.39406 1.69826 -2.50303 -0.01543 3.13317 3.13424 -0.00034 -0.41094 1.68126 -2.53489 2.73328 -1.45771 0.60932 0.01786 -3.13322 -3.13022 0.00188 -0.17670 2.96915 3.00069 -0.13665 0.00196 3.13650 -3.12899 0.00555 -0.00256 -3.13467 3.12233 -0.00978 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 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-2.50202 -0.01542 3.13318 3.13427 -0.00031 -0.41157 1.68059 -2.53551 2.73264 -1.45838 0.60870 0.01783 -3.13322 -3.13024 0.00189 -0.17644 2.96965 3.00093 -0.13616 0.00196 3.13650 -3.12900 0.00554 -0.00250 -3.13464 3.12237 -0.00976 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.002762 0.000667 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.022051e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 752 A 752 1196 781 106 106 2947.4823356936 48 48 48 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 -0.0588051506 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.172312 0.000000 2.174831 2.171707 0.000000 7.720213 6.749580 6.268229 0.000000 9.134115 8.878145 7.637776 3.473162 0.000000 5.576105 5.507199 3.839838 3.989608 3.987626 0.000000 9.830938 9.142261 8.033659 3.273730 2.251064 4.601329 0.000000 6.378064 5.424131 5.072011 1.407418 4.231784 3.483163 4.408843 0.000000 6.783453 6.644060 5.145323 3.400299 2.617193 1.375531 3.476017 3.339429 0.000000 7.766100 6.588000 5.857225 2.482451 4.416216 3.756099 3.209742 2.914839 3.565082 0.000000 7.474184 6.655712 5.484715 2.968167 3.726590 2.710003 2.860565 3.267141 2.471297 1.406150 0.000000 8.209874 6.975941 6.545562 1.433593 4.222325 4.464564 3.188752 2.322539 4.020567 1.514270 2.575577 0.000000 4.772499 4.405490 4.160721 3.607994 5.357064 3.693487 6.267032 2.338698 3.986860 4.979791 4.937966 4.654147 0.000000 8.061097 6.642165 6.096542 3.700054 5.769956 4.694683 4.335446 3.955909 4.764002 1.398471 2.412567 2.492019 5.906887 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0.2459119 0.1210559 0.0997570 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= 752 RedAO= T EigKep= 1.24D-06 NBF= 752 NBsUse= 746 1.00D-06 EigRej= 9.34D-07 NBFU= 746 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= 771 770 770 770 771 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1483.87988509274 -1483.87988509 1 1.478297049790e+03 -9.373814269674e+03 3.464195877752e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773632736 LenY= 3773021994 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14872 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 770000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 6.78D-14 1.00D-09 XBig12= 3.08D+02 8.94D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 6.78D-14 1.00D-09 XBig12= 6.42D+01 1.18D+00. 144 vectors produced by pass 2 Test12= 6.78D-14 1.00D-09 XBig12= 7.51D-01 6.87D-02. 144 vectors produced by pass 3 Test12= 6.78D-14 1.00D-09 XBig12= 4.50D-03 4.81D-03. 144 vectors produced by pass 4 Test12= 6.78D-14 1.00D-09 XBig12= 1.26D-05 3.15D-04. 133 vectors produced by pass 5 Test12= 6.78D-14 1.00D-09 XBig12= 2.28D-08 1.01D-05. 60 vectors produced by pass 6 Test12= 6.78D-14 1.00D-09 XBig12= 3.28D-11 3.40D-07. 3 vectors produced by pass 7 Test12= 6.78D-14 1.00D-09 XBig12= 4.67D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 916 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 393.74 Bohr**3. 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5.47484 5.50103 5.63646 5.75504 5.83212 5.88544 6.32704 6.35809 6.37427 6.39213 6.39746 6.42897 6.47479 6.72650 6.73596 23.51069 23.63300 23.66727 23.83849 23.88084 23.90943 23.92933 23.93925 23.94859 23.95842 23.97020 23.98883 24.00747 24.02274 24.06519 24.08143 24.09181 24.09769 24.17737 24.18754 35.58727 35.59584 49.91267 49.94118 49.97604 50.03350 66.75167 66.76845 66.81691 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 40 41 42 43 44 45 46 47 48 F F F O O O O N N C C C C C 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 H H -0.144698 -0.092338 -0.121219 0.170319 -0.055361 0.173518 -0.304816 -0.367626 -0.328502 0.709132 0.289219 -0.375309 0.152482 -0.292826 -0.368516 -0.569254 -0.270043 0.416709 -0.093479 0.199004 -0.309519 -0.330697 0.028627 -0.416015 0.804751 -0.777147 -0.701934 -0.236547 -0.327205 0.195275 0.231617 0.162163 0.187094 0.165561 0.180204 0.168528 0.168278 0.177102 0.175128 0.195393 0.200765 0.197211 0.187699 0.193285 0.189079 0.192502 0.185347 0.187059 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 23 24 25 26 27 28 29 F F F O O O O N N C C C C C C C C C C C C C C C C C C C C -0.144698 -0.092338 -0.121219 0.170319 -0.055361 0.173518 -0.304816 -0.367626 -0.328502 0.709132 0.289219 0.051582 0.152482 -0.130663 -0.368516 -0.382160 -0.104482 0.416709 0.086725 0.199004 -0.140991 -0.162419 0.205730 -0.240887 0.804751 -0.183777 -0.701934 0.333516 0.237703 -0.00000 3.65717488e-01 -2.25920437e+00 2.55724218e-01 4.17476397e+02 -1.72254008e+01 4.28805817e+02 5.43332611e+01 -1.20564248e+01 3.34931551e+02 -0.0007 0.0004 0.0006 2.7708 5.5095 8.5599 17.1907 22.0143 25.9638 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9302 21.8410 25.8564 29.2042 42.2357 59.0672 74.1779 77.3835 85.1930 97.4366 110.0175 120.5948 124.7367 140.8375 147.6084 151.6268 171.6896 176.5134 195.2365 201.3454 234.6253 257.4596 274.0956 289.8041 301.7198 307.2175 323.1184 326.7366 345.7913 356.5211 368.6554 375.6069 406.3180 424.5698 433.5421 456.6906 473.8086 496.1820 514.2074 517.2333 557.4103 575.2557 596.2444 618.4848 635.9493 653.8208 661.9780 678.5437 709.9665 714.5342 749.1234 756.7063 763.6447 793.8773 803.7774 817.9126 835.1528 853.8644 885.5885 898.1511 920.6741 933.6960 949.6802 964.2766 977.6157 1009.9722 1012.6826 1013.4414 1015.0405 1021.9156 1026.3691 1035.7878 1043.5442 1055.2477 1064.0602 1067.9356 1087.6588 1096.8473 1118.5625 1128.8799 1144.4572 1167.4618 1169.0061 1185.2485 1203.1907 1204.6968 1213.1942 1216.4408 1225.5507 1277.3782 1286.1095 1307.3152 1319.8928 1324.3349 1338.1098 1348.3099 1355.0164 1395.9284 1406.2118 1455.1705 1462.0296 1464.6946 1466.0508 1466.7722 1468.7646 1470.5013 1472.8908 1474.9480 1480.8084 1483.0307 1516.3378 1518.1300 1607.0809 1624.4809 1637.7366 1643.1463 1655.0538 1686.6438 1690.3079 3037.7896 3038.9128 3051.3802 3056.8314 3101.3101 3104.8304 3117.9347 3138.6699 3156.6594 3162.8464 3166.9857 3171.1472 3177.6317 3186.6383 3187.1754 3197.7031 3200.4681 3209.3485 3218.1796 8.0070 8.4238 5.2122 7.7736 4.8092 5.4080 4.9018 3.6331 3.2787 2.4695 2.5726 3.5930 2.2092 5.3056 4.5520 2.7326 1.4951 2.7368 1.3578 5.0086 4.7657 5.3413 4.6306 5.4570 4.6835 4.1096 6.2277 4.6888 4.9283 5.6215 5.3468 4.5659 5.1635 7.6601 4.5745 3.5995 4.9128 6.2898 4.8936 4.3148 4.7343 8.2283 6.8600 6.3554 5.9943 6.8689 6.1385 6.9967 1.9247 5.2064 2.0819 4.1233 2.7921 4.9524 5.3346 1.5592 4.9877 5.0263 1.6893 3.2265 5.6524 1.5552 1.4013 4.3950 1.6144 1.3229 1.5168 2.3098 3.5075 3.6412 5.1614 8.0578 3.0061 1.8992 5.2853 3.9735 3.5319 4.9226 1.9423 2.0745 1.7410 1.2745 1.2634 1.1067 1.7101 1.1291 2.0835 1.7169 2.9449 2.1708 1.9495 1.5351 4.4024 2.8113 3.6545 3.1585 2.0138 1.2533 1.3259 1.1864 1.1393 1.1567 1.8214 1.1112 1.1957 1.1411 1.7536 1.0551 1.2190 1.0505 2.3869 2.4604 6.2400 5.3842 5.6785 5.7644 11.9337 11.2515 9.5050 1.0461 1.0304 1.0601 1.0295 1.1053 1.0923 1.1087 1.1089 1.1047 1.0998 1.0880 1.1072 1.0892 1.0884 1.0933 1.0979 1.0924 1.0963 1.0917 0.0014 0.0024 0.0021 0.0039 0.0051 0.0111 0.0159 0.0128 0.0140 0.0138 0.0183 0.0308 0.0203 0.0620 0.0584 0.0370 0.0260 0.0502 0.0305 0.1196 0.1546 0.2086 0.2050 0.2700 0.2512 0.2285 0.3831 0.2949 0.3472 0.4210 0.4281 0.3795 0.5023 0.8135 0.5066 0.4423 0.6498 0.9124 0.7623 0.6801 0.8667 1.6043 1.4369 1.4324 1.4283 1.7300 1.5849 1.8980 0.5716 1.5662 0.6884 1.3911 0.9593 1.8390 2.0306 0.6146 2.0497 2.1591 0.7806 1.5335 2.8229 0.7988 0.7446 2.4077 0.9090 0.7950 0.9165 1.3977 2.1292 2.2404 3.2035 5.0934 1.9287 1.2460 3.5257 2.6700 2.4617 3.4893 1.4318 1.5576 1.3435 1.0235 1.0173 0.9160 1.4586 0.9654 1.8068 1.4969 2.6061 2.0869 1.8999 1.5458 4.5187 2.9050 3.8553 3.3831 2.1785 1.4389 1.5447 1.4801 1.4348 1.4620 2.3065 1.4085 1.5198 1.4538 2.2415 1.3524 1.5749 1.3613 3.2335 3.3410 9.4954 8.3715 8.9737 9.1697 19.2596 18.8586 16.0004 5.6879 5.6067 5.8156 5.6680 6.2635 6.2042 6.3502 6.4363 6.4857 6.4821 6.4292 6.5599 6.4801 6.5115 6.5433 6.6145 6.5924 6.6529 6.6613 0.2589 0.1794 0.1977 1.5205 4.4816 2.1261 1.9213 0.6020 1.2430 5.2718 2.1276 2.0967 2.0328 2.0157 1.2234 0.1381 3.0610 5.0751 0.0742 0.0422 29.2681 5.1847 2.3086 5.2890 4.0895 9.5470 4.4962 8.7417 2.7394 7.1951 16.2604 39.3102 16.8794 10.2999 0.6429 7.6027 3.7965 8.7856 15.1602 10.0563 5.4074 1.0440 33.7018 9.7759 26.9667 9.9992 19.6329 24.5409 66.8630 6.9042 48.9494 28.6110 90.4273 28.0309 23.4053 83.0925 81.4255 2.5145 13.4966 147.5784 9.2925 53.8903 7.9159 113.4905 69.2816 1.6944 24.0495 13.8383 21.1241 47.3239 618.7050 402.8800 81.8514 7.4393 251.3988 420.3384 134.8716 216.8404 13.3218 28.9657 38.4369 1.6134 0.9635 2.1628 26.3887 2.0801 26.9865 13.2958 383.2905 258.5396 403.5791 20.3443 16.7255 9.2822 136.0361 95.1509 0.7656 22.7721 37.2668 4.4486 3.6904 17.5666 19.4140 29.9060 21.6405 24.0912 15.6783 17.9100 16.5220 31.0193 13.9030 10.4672 1.4826 5.1609 7.2192 3.8070 64.3322 775.2789 27.0274 8.7970 81.9245 66.7286 30.8984 13.6815 12.4441 41.4451 21.4866 10.5513 2.1837 5.4786 13.7461 6.1229 4.3320 20.1145 15.4046 4.9096 4.4372 1.3842 -0.09 -0.12 0.22 0.28 -0.15 0.02 -0.04 0.04 -0.17 -0.02 0.05 -0.01 0.13 -0.02 0.03 0.03 0.12 -0.02 0.05 -0.08 0.00 -0.02 0.03 -0.00 0.06 0.07 -0.01 -0.06 0.04 0.01 -0.04 0.03 0.00 -0.01 0.05 -0.01 -0.02 -0.01 -0.03 -0.13 0.05 0.01 -0.01 -0.05 0.00 -0.00 -0.02 -0.02 -0.10 0.03 0.01 -0.02 0.01 -0.04 -0.04 -0.02 -0.03 0.03 0.03 0.00 -0.19 0.05 0.02 -0.17 0.04 0.02 -0.03 -0.06 0.01 -0.04 -0.05 -0.01 0.03 -0.07 0.02 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction trifloxystrobin CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 19 19 19 16 16 16 16 14 14 12 12 12 12 12 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 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 0 0 0 0 0 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 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 752 A 752 1196 781 106 106 2947.4823356936 48 48 48 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 -0.0588051506 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.172312 0.000000 2.174831 2.171707 0.000000 7.720213 6.749580 6.268229 0.000000 9.134115 8.878145 7.637776 3.473162 0.000000 5.576105 5.507199 3.839838 3.989608 3.987626 0.000000 9.830938 9.142261 8.033659 3.273730 2.251064 4.601329 0.000000 6.378064 5.424131 5.072011 1.407418 4.231784 3.483163 4.408843 0.000000 6.783453 6.644060 5.145323 3.400299 2.617193 1.375531 3.476017 3.339429 0.000000 7.766100 6.588000 5.857225 2.482451 4.416216 3.756099 3.209742 2.914839 3.565082 0.000000 7.474184 6.655712 5.484715 2.968167 3.726590 2.710003 2.860565 3.267141 2.471297 1.406150 0.000000 8.209874 6.975941 6.545562 1.433593 4.222325 4.464564 3.188752 2.322539 4.020567 1.514270 2.575577 0.000000 4.772499 4.405490 4.160721 3.607994 5.357064 3.693487 6.267032 2.338698 3.986860 4.979791 4.937966 4.654147 0.000000 8.061097 6.642165 6.096542 3.700054 5.769956 4.694683 4.335446 3.955909 4.764002 1.398471 2.412567 2.492019 5.906887 0.000000 2.379942 2.379614 2.376181 5.563276 7.235030 4.257509 7.991971 4.183682 5.190012 6.109157 5.958576 6.244063 2.416726 6.660406 0.000000 3.622864 3.140747 2.798348 4.178514 5.994053 3.330284 6.651738 2.812523 4.078540 4.841752 4.739738 4.894711 1.399418 5.532538 1.391282 0.000000 7.504800 6.782144 5.380023 4.348331 4.710947 2.958506 3.821550 4.467468 3.114666 2.427493 1.401346 3.844570 5.839130 2.771314 6.391099 5.360325 0.000000 6.087800 5.513445 5.094079 2.241756 4.152776 3.501690 4.952662 1.283987 3.316651 4.049906 4.091910 3.477841 1.484951 5.169127 3.776937 2.500708 5.234330 0.000000 4.969267 4.954603 4.942392 4.722525 6.178689 4.823323 7.366594 3.573735 5.057729 6.342014 6.284837 5.885746 1.401479 7.286222 2.773382 2.412727 7.188567 2.510221 0.000000 7.546848 7.063190 5.749527 2.767036 2.377522 2.226983 2.379396 3.138481 1.284771 2.541084 1.488420 3.052037 4.507598 3.801689 5.866706 4.618816 2.471760 3.539392 5.706849 0.000000 8.107106 6.789051 6.022093 4.878820 6.444697 4.851635 5.015239 4.999695 5.130859 2.433250 2.798365 3.791950 6.686883 1.392223 7.064336 6.085403 2.406009 6.118383 8.085840 4.285311 0.000000 7.835662 6.860186 5.670202 5.142433 5.997078 4.107428 4.801357 5.213876 4.450233 2.812905 2.429341 4.324796 6.658823 2.410584 6.940037 6.009416 1.390678 6.148068 8.043612 3.765625 1.394199 0.000000 2.773707 3.292221 3.586630 6.347334 7.873836 5.282477 8.886694 4.986162 6.065168 7.264880 7.120785 7.210245 2.811137 7.909057 1.395683 2.426451 7.649974 4.295677 2.416996 6.840893 8.400982 8.281315 0.000000 4.150891 4.502387 4.715241 5.984309 7.398987 5.511967 8.600799 4.730206 5.999210 7.353396 7.249684 7.046090 2.427273 8.170697 2.401838 2.788138 7.987553 3.790040 1.392862 6.762400 8.841175 8.758452 1.392326 0.000000 1.353975 1.364772 1.357035 6.465774 8.131485 4.643424 8.666225 5.128623 5.817716 6.470587 6.281426 6.890025 3.779287 6.762998 1.499467 2.486477 6.409480 4.985386 4.272714 6.445811 6.900142 6.730184 2.511734 3.782068 0.000000 7.217054 6.898604 6.338141 2.702111 3.496470 4.157490 4.794378 2.478393 3.537481 4.877024 4.770482 4.129779 2.578088 6.153635 4.938540 3.795400 5.984658 1.501114 3.011634 3.819636 7.136950 7.065962 5.190133 4.376908 6.240488 0.000000 8.898144 8.402664 7.191231 2.914933 1.331985 3.607114 1.218519 3.795949 2.363485 3.229863 2.560131 3.263578 5.347912 4.530154 7.062881 5.760246 3.587268 4.113602 6.403137 1.497985 5.176421 4.791353 7.900706 7.603106 7.795978 3.907289 0.000000 10.508084 10.221549 9.062411 4.321614 1.449891 5.437405 2.670716 5.293976 4.065890 5.427445 4.919481 5.009389 6.493937 6.737969 8.530855 7.276655 5.914557 5.201595 7.183510 3.716193 7.487400 7.129778 9.076780 8.462067 9.502694 4.285263 2.364898 0.000000 4.984129 5.470041 3.656652 5.036786 4.699521 1.441256 5.778491 4.335967 2.308681 5.157174 4.148032 5.731095 3.729430 6.080590 3.919765 3.364446 4.302348 3.954218 4.529910 3.477406 6.195632 5.396084 4.708630 4.968288 4.340790 4.447283 4.668492 6.100323 0.000000 8.214498 6.752505 6.659556 2.074488 5.254972 5.180932 4.242376 2.576961 4.924369 2.148515 3.421649 1.093015 4.811374 2.598596 6.264626 4.991778 4.555501 3.800217 5.995546 4.054268 3.979936 4.785082 7.212691 7.085838 6.869028 4.627308 4.350177 5.997509 6.393998 0.000000 9.265593 8.067428 7.580126 1.995909 4.091584 5.178263 2.695742 3.220675 4.502400 2.151494 3.064625 1.092229 5.538485 3.021880 7.271408 5.902796 4.303438 4.230599 6.697395 3.394343 4.270955 4.793253 8.189683 7.929078 7.956094 4.568138 3.131217 4.594391 6.459932 1.773034 0.000000 8.503220 6.880793 6.662497 3.977538 6.470423 5.600211 4.970090 4.252984 5.651712 2.145032 3.393620 2.654504 6.265847 1.084957 7.051905 5.948271 3.856175 5.528282 7.594243 4.680620 2.147582 3.392594 8.252016 8.479538 7.178709 6.542369 5.267822 7.331236 6.949083 2.334087 3.111915 0.000000 3.956357 3.174319 2.521262 3.819574 5.714740 2.762559 6.068353 2.558361 3.625700 3.973965 3.863172 4.275681 2.150769 4.567977 2.149746 1.081171 4.383519 2.703599 3.393589 3.992890 5.030855 4.949782 3.404404 3.868891 2.682429 4.089381 5.263138 7.052752 3.177936 4.412230 5.316245 5.056951 0.000000 7.550163 7.128813 5.462088 5.005808 4.687102 2.771090 4.137433 5.073496 2.956480 3.404129 2.147672 4.718855 6.151901 3.854683 6.598180 5.663616 1.083403 5.633711 7.426725 2.642773 3.389682 2.148081 7.809098 8.164847 6.583451 6.251166 3.743271 5.917957 3.923406 5.509940 5.131607 4.939514 4.761134 0.000000 6.022200 6.010611 5.995578 4.818322 6.073524 5.429538 7.404164 3.897425 5.410328 6.758068 6.733961 6.104942 2.157512 7.800110 3.856408 3.397459 7.758074 2.724708 1.083098 6.008604 8.704303 8.687168 3.392903 2.143489 5.355761 2.703503 6.465510 6.898706 5.167244 6.244959 6.787304 8.071080 4.293431 7.997080 0.000000 8.584941 7.135907 6.545378 5.810240 7.513361 5.833072 5.994727 5.889476 6.194429 3.410443 3.882361 4.640483 7.531348 2.148888 7.721522 6.842426 3.391799 7.041810 8.917413 5.369309 1.084040 2.155128 9.077166 9.601813 7.411072 8.123476 6.232609 8.521026 7.127843 4.644934 5.082083 2.469999 5.787118 4.290375 9.573510 0.000000 8.126318 7.260879 5.961601 6.202274 6.816448 4.703007 5.669754 6.212798 5.168255 3.896647 3.408489 5.408391 7.488183 3.396740 7.520474 6.723699 2.147830 7.088220 8.850322 4.619395 2.157155 1.083763 8.881333 9.467467 7.130346 8.011324 5.652980 7.950873 5.853151 5.846419 5.853496 4.292743 5.663321 2.473298 9.546540 2.491835 0.000000 2.464054 3.428287 3.914511 7.416432 8.886741 6.127234 9.920802 6.045288 6.998423 8.230638 8.062567 8.238931 3.893530 8.797764 2.157260 3.406652 8.489439 5.377943 3.399811 7.819865 9.203795 9.058819 1.082430 2.154179 2.726271 6.241714 8.922028 10.101043 5.430437 8.208276 9.235785 9.133230 4.297433 8.603070 4.287549 9.821418 9.580757 0.000000 4.800977 5.341920 5.660725 6.863232 8.136468 6.485307 9.469450 5.671636 6.905128 8.375244 8.271764 7.987000 3.406310 9.218712 3.385664 3.871434 9.033572 4.656970 2.148314 7.705464 9.916343 9.832084 2.146837 1.083303 4.655702 5.016355 8.457381 9.109811 5.836352 8.012683 8.826915 9.501060 4.952149 9.180586 2.463691 10.677805 10.539683 2.479405 0.000000 7.987724 7.596389 6.878896 2.338422 2.554211 4.160890 3.838960 2.678500 3.234897 4.482471 4.330006 3.708717 3.464847 5.834635 5.760812 4.520434 5.600201 2.151630 4.071798 3.270821 6.828941 6.731021 6.155437 5.426167 6.955941 1.087073 3.016275 3.250430 4.671791 4.387775 3.931068 6.265864 4.591971 5.864475 3.785827 7.847872 7.694014 7.214983 6.090725 0.000000 7.759845 7.364417 7.076311 3.204115 4.300555 5.217615 5.502605 3.037246 4.622913 5.583477 5.671906 4.607056 3.029337 6.801875 5.422066 4.375104 6.941771 2.133489 3.114138 4.810948 7.891940 7.954591 5.479785 4.478050 6.807754 1.095381 4.752670 4.830377 5.469023 4.930803 4.969154 7.045642 4.795837 7.279235 2.496178 8.835348 8.934676 6.502708 4.956157 1.769444 0.000000 6.992140 7.009490 6.271233 3.648824 3.665755 4.086722 5.335014 3.285061 3.527032 5.593864 5.251470 5.044160 2.712326 6.884232 4.846552 3.886824 6.328271 2.140334 2.854959 4.137094 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10.551988 9.377640 4.957729 2.026587 5.812533 3.722226 5.769712 4.469158 6.299698 5.733198 5.836984 6.624793 7.650408 8.685599 7.511866 6.709749 5.438430 7.123322 4.402649 8.399372 7.985611 9.083233 8.364774 9.741630 4.304392 3.230774 1.087128 6.238031 6.788142 5.509164 8.250836 7.427356 6.620804 6.732647 9.452444 8.785357 10.076160 8.908499 3.390667 4.770995 4.300315 1.790531 1.790304 0.000000 4.075507 4.703459 2.738097 5.631216 5.716312 2.019724 6.604624 4.749860 3.211537 5.519142 4.605397 6.205027 3.929001 6.245611 3.435068 3.197634 4.564991 4.453443 4.704751 4.238829 6.227984 5.446894 4.322227 4.878889 3.536156 5.185667 5.558699 7.136790 1.088828 6.740670 7.037101 7.083705 2.988588 4.223616 5.507399 7.057743 5.791638 4.905984 5.768511 5.526246 6.148400 4.816630 7.646850 7.669402 7.309347 0.000000 5.778283 6.449652 4.516335 5.756654 4.747695 2.087903 5.956003 5.234365 2.605065 5.791329 4.616562 6.432425 4.723013 6.733709 4.935873 4.448096 4.613541 4.833033 5.420794 3.808501 6.738478 5.772642 5.627932 5.841086 5.281240 5.090003 4.840879 6.079462 1.092240 7.195396 7.048516 7.672240 4.256259 3.998160 5.958014 7.679743 6.115153 6.276606 6.623516 5.180424 6.131921 4.562326 6.477556 6.805393 6.144580 1.789730 0.000000 4.953023 5.497798 3.979776 4.831295 4.590645 2.089115 5.947559 4.047776 2.572366 5.465360 4.617573 5.758025 3.039314 6.501615 3.565380 3.001565 5.044966 3.368623 3.628160 3.769900 6.818986 6.169294 4.102940 4.122734 4.331988 3.705108 4.778727 5.917889 1.091484 6.377048 6.484202 7.275585 3.145903 4.791351 4.183097 7.774841 6.736721 4.889795 4.927838 4.102237 4.658985 3.144626 6.583911 6.433916 5.923730 1.786792 1.795857 0.000000 C20H19F3N2O4 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 0 0 0 0 0 0 0 0 0 389.2202095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2757,1.0095,.9239;4.3952,1.8554,-.8728;3.2597,1.8235,.9781;-1.744,-.8187,-1.7185;-3.3393,-2.0194,1.1234;-.1963,.3484,1.7685;-4.4271,-.3383,.0948;-.3533,-.6753,-1.5571;-1.3119,-.4448,1.6334;-2.1792,1.5653,-1.1804;-2.1548,1.3953,.2152;-2.3085,.4214,-2.1642;1.6518,-1.5902,-.7748;-2.1179,2.8623,-1.6997;3.5609,-.2501,-.1424;2.2038,-.3509,-.4318;-2.0748,2.5181,1.0499;.195,-1.7125,-1.0353;2.4855,-2.716,-.8164;-2.2106,.0571,.8645;-2.0545,3.9748,-.865;-2.034,3.8026,.5184;4.3948,-1.3677,-.2015;3.8462,-2.6012,-.5423;4.1193,1.0923,.2245;-.5108,-2.991,-.688;-3.4371,-.7767,.6539;-4.4856,-2.881,.9096;.7737,-.3019,2.6131;-1.8661,.703,-3.1232;-3.3614,.1804,-2.3265;-2.1177,2.9973,-2.7762;1.5639,.5171,-.354;-2.0524,2.3752,2.1236;2.0739,-3.6854,-1.0695;-2.0114,4.9697,-1.2932;-1.9801,4.66,1.1791;5.4488,-1.2798,.0292;4.4808,-3.4781,-.5856;-1.5751,-2.8294,-.5366;-.3842,-3.7119,-1.5028;-.0801,-3.429,.2133;-5.3637,-2.4702,1.4088;-4.675,-2.9892,-.1589;-4.2081,-3.8365,1.3475;1.6302,.3701,2.6302;.3721,-.4293,3.6209;1.0618,-1.2654,2.189; 0.2459119 0.1210559 0.0997570 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= 752 RedAO= T EigKep= 1.24D-06 NBF= 752 NBsUse= 746 1.00D-06 EigRej= 9.34D-07 NBFU= 746 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= 771 770 770 770 771 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1483.87988509245 -1483.87988509225 0.000000000194 -1483.87988509 2 1.478297049112e+03 -9.373814272087e+03 3.464195880844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773632736 LenY= 3773021994 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. PT2380.900S 2022-05-14T23:54:41.000 -24.72250 -24.72074 -24.71751 -19.18694 -19.18249 -19.17609 -19.13066 -14.38924 -14.36496 -10.43727 -10.32395 -10.23904 -10.22833 -10.22719 -10.22125 -10.21314 -10.20882 -10.20199 -10.19993 -10.19640 -10.19425 -10.19392 -10.19011 -10.18703 -10.18342 -10.18049 -10.17895 -10.17803 -10.16664 -1.32478 -1.23918 -1.23393 -1.12752 -1.11473 -1.09757 -1.03805 -0.90979 -0.90464 -0.87744 -0.86455 -0.80061 -0.78077 -0.76720 -0.76416 -0.74983 -0.73412 -0.71194 -0.70063 -0.68564 -0.64984 -0.63895 -0.63804 -0.61035 -0.60972 -0.60394 -0.59863 -0.58480 -0.56468 -0.54935 -0.54204 -0.52729 -0.51563 -0.50742 -0.50037 -0.49430 -0.49337 -0.48554 -0.48388 -0.48176 -0.47903 -0.47142 -0.46755 -0.46008 -0.45161 -0.44715 -0.44463 -0.43960 -0.43838 -0.42835 -0.42524 -0.42433 -0.42041 -0.41906 -0.41502 -0.40736 -0.39490 -0.38955 -0.38697 -0.38178 -0.37458 -0.37238 -0.36656 -0.36483 -0.36025 -0.35784 -0.34994 -0.32339 -0.31388 -0.29868 -0.29241 -0.29123 -0.27982 -0.27573 -0.25895 -0.25611 -0.24580 -0.07250 -0.05618 -0.03880 -0.02641 -0.02192 0.00305 0.01282 0.01360 0.01390 0.02103 0.02744 0.03023 0.03234 0.03653 0.04047 0.04315 0.04525 0.04848 0.05095 0.05529 0.05716 0.06066 0.06286 0.06527 0.06593 0.07190 0.07682 0.08323 0.08618 0.08730 0.09084 0.09313 0.09663 0.10128 0.10429 0.10526 0.10746 0.10909 0.11237 0.11560 0.11967 0.12199 0.12289 0.12686 0.13290 0.13408 0.13541 0.13791 0.14005 0.14275 0.14660 0.15057 0.15163 0.15330 0.15593 0.16019 0.16177 0.16383 0.16591 0.17158 0.17266 0.17503 0.17701 0.17945 0.18203 0.18420 0.18748 0.18865 0.19109 0.19207 0.19620 0.19706 0.20211 0.20531 0.20576 0.20689 0.20949 0.21169 0.21435 0.21586 0.21963 0.22105 0.22269 0.22684 0.23152 0.23194 0.23611 0.23732 0.24088 0.24255 0.24546 0.24643 0.24981 0.25004 0.25394 0.25719 0.25804 0.26379 0.26468 0.26625 0.27233 0.27401 0.27740 0.28164 0.28309 0.28352 0.28765 0.29209 0.29442 0.29637 0.30098 0.30222 0.30590 0.30837 0.30976 0.31635 0.31672 0.32212 0.32658 0.32736 0.33050 0.33313 0.33573 0.33993 0.34344 0.34559 0.34738 0.35132 0.35666 0.35847 0.36022 0.36262 0.36484 0.36872 0.37161 0.37603 0.37765 0.38491 0.38764 0.38981 0.39334 0.39462 0.39760 0.40638 0.40762 0.41474 0.42061 0.42607 0.42947 0.43197 0.43786 0.43986 0.44900 0.45902 0.46313 0.46716 0.47120 0.48125 0.48718 0.49096 0.49348 0.50112 0.50409 0.51076 0.51508 0.51953 0.52408 0.53205 0.53449 0.54704 0.54883 0.55023 0.55797 0.55913 0.56059 0.56368 0.56920 0.57247 0.58006 0.58295 0.58911 0.59512 0.59664 0.60514 0.60847 0.61096 0.61670 0.62032 0.62724 0.62900 0.63821 0.63890 0.64364 0.65263 0.65826 0.65877 0.66616 0.67132 0.67444 0.67919 0.68246 0.68641 0.69636 0.70283 0.70455 0.71126 0.71373 0.71862 0.72102 0.72578 0.73115 0.73242 0.74229 0.74569 0.75101 0.75490 0.75848 0.76080 0.76355 0.76499 0.76965 0.77693 0.78397 0.78516 0.79081 0.79582 0.80395 0.80581 0.81302 0.81405 0.82291 0.83068 0.83298 0.83683 0.83741 0.84669 0.85035 0.86021 0.86507 0.88003 0.88822 0.89412 0.90442 0.92000 0.92425 0.92918 0.93791 0.94250 0.95073 0.95540 0.96022 0.97477 0.98082 0.99039 0.99849 1.01416 1.02285 1.02708 1.02934 1.03229 1.03741 1.04261 1.04936 1.05197 1.06378 1.07148 1.08038 1.08300 1.08661 1.09146 1.09342 1.09954 1.10381 1.11448 1.11759 1.12456 1.13163 1.13890 1.14588 1.15430 1.17105 1.17289 1.17808 1.20032 1.20503 1.21530 1.22717 1.23891 1.25501 1.26048 1.27114 1.28130 1.29510 1.30183 1.32194 1.33275 1.33578 1.34661 1.35517 1.36164 1.37104 1.38230 1.38908 1.39419 1.39662 1.39917 1.42183 1.42803 1.42817 1.44006 1.44223 1.44783 1.45710 1.46021 1.46850 1.47602 1.48023 1.48331 1.48829 1.48961 1.50021 1.51230 1.51658 1.52351 1.52732 1.52971 1.53719 1.54227 1.54451 1.54771 1.55281 1.56291 1.56813 1.57265 1.57606 1.57849 1.58380 1.59119 1.59671 1.60327 1.61148 1.62107 1.62554 1.63045 1.64355 1.64777 1.65996 1.66524 1.67439 1.68000 1.68599 1.69891 1.70508 1.71390 1.71634 1.72141 1.72766 1.73670 1.73874 1.74225 1.74607 1.75425 1.75701 1.76450 1.76812 1.77915 1.78101 1.78166 1.79095 1.80513 1.80836 1.81124 1.81446 1.82668 1.83345 1.84164 1.85090 1.86853 1.87277 1.88425 1.89509 1.90411 1.91746 1.92109 1.92421 1.92989 1.93622 1.94228 1.94493 1.95789 1.96064 1.96539 1.97270 1.98422 1.98781 1.99462 2.00415 2.00835 2.02422 2.03157 2.03831 2.04442 2.04931 2.05162 2.06045 2.07282 2.09509 2.10416 2.11827 2.11964 2.12996 2.13881 2.14445 2.15188 2.15603 2.16850 2.17402 2.19416 2.19563 2.20916 2.21796 2.23497 2.23990 2.25047 2.26111 2.27824 2.28144 2.30415 2.33568 2.34953 2.35785 2.37864 2.39923 2.40877 2.41418 2.42221 2.42771 2.44686 2.45185 2.46766 2.47219 2.48715 2.50142 2.50941 2.51067 2.52257 2.53176 2.55822 2.56335 2.56708 2.56980 2.57995 2.59057 2.60393 2.62118 2.63033 2.63592 2.64135 2.64982 2.65645 2.67239 2.67661 2.69459 2.70261 2.70796 2.71690 2.72402 2.73029 2.73507 2.74060 2.74705 2.75506 2.76102 2.76695 2.78869 2.79346 2.79876 2.80423 2.81689 2.81953 2.82234 2.82846 2.83587 2.84666 2.84930 2.85346 2.85823 2.87129 2.87847 2.88678 2.89507 2.89963 2.90813 2.91685 2.93539 2.95990 2.96830 2.97846 2.98648 2.99271 3.01266 3.01805 3.02261 3.03158 3.03546 3.05332 3.06652 3.07677 3.08845 3.09196 3.11269 3.12624 3.13759 3.15159 3.16848 3.17525 3.19963 3.20811 3.22012 3.22651 3.23924 3.24244 3.26937 3.31594 3.34717 3.35874 3.36565 3.38362 3.39393 3.40531 3.42339 3.44586 3.50604 3.52739 3.55625 3.57037 3.57908 3.58445 3.60646 3.61510 3.65262 3.66659 3.69941 3.71330 3.74399 3.75208 3.76284 3.77531 3.78187 3.78756 3.79274 3.79560 3.81502 3.82050 3.83879 3.85336 3.85805 3.86683 3.90858 3.92308 3.95747 3.99607 4.01698 4.02487 4.03558 4.03689 4.04822 4.05719 4.09553 4.10336 4.10966 4.12673 4.13939 4.15475 4.15990 4.17289 4.18585 4.20466 4.30114 4.33348 4.38725 4.39245 4.46287 4.70428 4.73806 4.77692 4.84744 4.85357 4.91185 4.92429 5.05317 5.10510 5.15196 5.19871 5.24130 5.40272 5.47484 5.50103 5.63646 5.75504 5.83212 5.88544 6.32704 6.35809 6.37427 6.39213 6.39746 6.42897 6.47479 6.72650 6.73596 23.51069 23.63300 23.66727 23.83849 23.88084 23.90943 23.92933 23.93925 23.94859 23.95842 23.97020 23.98883 24.00747 24.02274 24.06519 24.08143 24.09181 24.09769 24.17737 24.18754 35.58727 35.59584 49.91267 49.94118 49.97604 50.03350 66.75167 66.76845 66.81691 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 40 41 42 43 44 45 46 47 48 F F F O O O O N N C C C C C 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 H H -0.144698 -0.092338 -0.121219 0.170319 -0.055361 0.173518 -0.304816 -0.367626 -0.328502 0.709132 0.289219 -0.375309 0.152482 -0.292826 -0.368516 -0.569254 -0.270043 0.416708 -0.093479 0.199004 -0.309519 -0.330697 0.028627 -0.416015 0.804751 -0.777147 -0.701935 -0.236547 -0.327205 0.195275 0.231617 0.162163 0.187094 0.165561 0.180204 0.168528 0.168278 0.177102 0.175128 0.195393 0.200765 0.197212 0.187699 0.193285 0.189079 0.192502 0.185347 0.187059 -0.00000 0.9296 -5.7423 0.6500 5.8533 -174.3227 -138.5396 -159.5615 -9.3117 1.9268 -0.9067 -16.8481 18.9350 -2.0869 -9.3117 1.9268 -0.9067 83.9187 -25.5628 23.9276 -28.0740 -129.5325 16.1827 -14.4829 23.0942 -8.2723 17.7705 -8673.0306 -3444.3354 -1538.4734 213.2915 -95.7521 112.0982 17.6024 101.6312 -31.0750 -1836.5332 -1663.9227 -889.7545 -47.6461 -36.6405 24.7269 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 APULGAR 2022-05-14T00:00:00.000 0 Wavefunction trifloxystrobinCONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1483.8798851 RMSD=8.495e-09 Dipole=0.8223651,1.4351598,-1.6022417 Quadrupole=-8.6136173,4.472661,4.1409562,8.04658,-8.6583555,-5.8132075 PG=C01 [X(C20H19F3N2O4)] 0 4.9046802328 -2.2309511321 0.4817152073 0 3.9216066861 -1.5283393292 2.2869419024 0 2.7622797952 -2.507718783 0.7335306744 0 -1.4938027382 2.0887856124 0.5130815129 0 -2.8879774549 1.4083319819 -2.5943467786 0 -0.3309411901 -1.3184560602 -1.2060545505 0 -4.2716599479 1.0315765416 -0.8591899964 0 -0.169370669 1.6301764156 0.6410751828 0 -1.2513297842 -0.4465829042 -1.7397276651 0 -2.4342092688 0.0569981226 1.5854805884 0 -2.4171149643 -0.730608525 0.4207312751 0 -2.2914461494 1.5645204981 1.5827078534 0 1.9580816749 1.4386056898 -0.3111631378 0 -2.6299145798 -0.572747112 2.8187042695 0 3.5245083729 -0.3018991561 0.2867618668 0 2.2279209105 0.2026082485 0.2870565073 0 -2.5991649636 -2.1167033555 0.5175230128 0 0.5676963825 1.9579576916 -0.3578811692 0 3.0097128622 2.1478298325 -0.9071645331 0 -2.2113266266 -0.156078874 -0.9368261277 0 -2.8260256774 -1.9482655009 2.9068831741 0 -2.8118883439 -2.7256020539 1.7495851588 0 4.5752051426 0.4125747411 -0.2907276632 0 4.307392742 1.6422006083 -0.8864366988 0 3.7783028832 -1.6306656725 0.9335770443 0 0.134755659 2.8007569079 -1.522181824 0 -3.2293549462 0.814622775 -1.4519132278 0 -3.8216610222 2.387404805 -3.1157263026 0 0.7275475323 -1.5613820724 -2.1535810802 0 -1.8888685527 1.9024225225 2.5410585537 0 -3.2651842049 2.0355379881 1.4312450991 0 -2.6253500349 0.0285417336 3.7217896786 0 1.4185445884 -0.3744855739 0.7122658388 0 -2.5798702956 -2.7143804494 -0.385899571 0 2.8179836209 3.1010908259 -1.3842754524 0 -2.9790847121 -2.4111847286 3.8750882224 0 -2.9585678329 -3.7979669453 1.8049060127 0 5.5799189028 0.00983068 -0.2893316101 0 5.1123555089 2.2044200024 -1.3441365241 0 -0.9438692829 2.7725406464 -1.6544673348 0 0.4341024403 3.8406882223 -1.352494089 0 0.6200657543 2.4604093589 -2.437743799 0 -4.7809494782 1.9157414186 -3.3306189209 0 -3.9516987747 3.1966878188 -2.3964203103 0 -3.3637313078 2.7578171291 -4.0294777774 0 1.4236564682 -2.2208489016 -1.6377497004 0 0.3311895171 -2.0520470603 -3.0452847701 0 1.2236598432 -0.6256789756 -2.4175309296 Gaussian 16 14-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H19F3N2O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.2202095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9047,-2.231,.4817;3.9216,-1.5283,2.2869;2.7623,-2.5077,.7335;-1.4938,2.0888,.5131;-2.888,1.4083,-2.5943;-.3309,-1.3185,-1.2061;-4.2717,1.0316,-.8592;-.1694,1.6302,.6411;-1.2513,-.4466,-1.7397;-2.4342,.057,1.5855;-2.4171,-.7306,.4207;-2.2914,1.5645,1.5827;1.9581,1.4386,-.3112;-2.6299,-.5727,2.8187;3.5245,-.3019,.2868;2.2279,.2026,.2871;-2.5992,-2.1167,.5175;.5677,1.958,-.3579;3.0097,2.1478,-.9072;-2.2113,-.1561,-.9368;-2.826,-1.9483,2.9069;-2.8119,-2.7256,1.7496;4.5752,.4126,-.2907;4.3074,1.6422,-.8864;3.7783,-1.6307,.9336;.1348,2.8008,-1.5222;-3.2294,.8146,-1.4519;-3.8217,2.3874,-3.1157;.7275,-1.5614,-2.1536;-1.8889,1.9024,2.5411;-3.2652,2.0355,1.4312;-2.6254,.0285,3.7218;1.4185,-.3745,.7123;-2.5799,-2.7144,-.3859;2.818,3.1011,-1.3843;-2.9791,-2.4112,3.8751;-2.9586,-3.798,1.8049;5.5799,.0098,-.2893;5.1124,2.2044,-1.3441;-.9439,2.7725,-1.6545;.4341,3.8407,-1.3525;.6201,2.4604,-2.4377;-4.7809,1.9157,-3.3306;-3.9517,3.1967,-2.3964;-3.3637,2.7578,-4.0295;1.4237,-2.2208,-1.6378;.3312,-2.052,-3.0453;1.2237,-.6257,-2.4175; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum trifloxystrobin CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 19 19 19 16 16 16 16 14 14 12 12 12 12 12 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 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 0 0 0 0 0 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 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 752 A 752 1196 781 106 106 2947.4823356936 48 48 48 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 -0.0588051506 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.172312 0.000000 2.174831 2.171707 0.000000 7.720213 6.749580 6.268229 0.000000 9.134115 8.878145 7.637776 3.473162 0.000000 5.576105 5.507199 3.839838 3.989608 3.987626 0.000000 9.830938 9.142261 8.033659 3.273730 2.251064 4.601329 0.000000 6.378064 5.424131 5.072011 1.407418 4.231784 3.483163 4.408843 0.000000 6.783453 6.644060 5.145323 3.400299 2.617193 1.375531 3.476017 3.339429 0.000000 7.766100 6.588000 5.857225 2.482451 4.416216 3.756099 3.209742 2.914839 3.565082 0.000000 7.474184 6.655712 5.484715 2.968167 3.726590 2.710003 2.860565 3.267141 2.471297 1.406150 0.000000 8.209874 6.975941 6.545562 1.433593 4.222325 4.464564 3.188752 2.322539 4.020567 1.514270 2.575577 0.000000 4.772499 4.405490 4.160721 3.607994 5.357064 3.693487 6.267032 2.338698 3.986860 4.979791 4.937966 4.654147 0.000000 8.061097 6.642165 6.096542 3.700054 5.769956 4.694683 4.335446 3.955909 4.764002 1.398471 2.412567 2.492019 5.906887 0.000000 2.379942 2.379614 2.376181 5.563276 7.235030 4.257509 7.991971 4.183682 5.190012 6.109157 5.958576 6.244063 2.416726 6.660406 0.000000 3.622864 3.140747 2.798348 4.178514 5.994053 3.330284 6.651738 2.812523 4.078540 4.841752 4.739738 4.894711 1.399418 5.532538 1.391282 0.000000 7.504800 6.782144 5.380023 4.348331 4.710947 2.958506 3.821550 4.467468 3.114666 2.427493 1.401346 3.844570 5.839130 2.771314 6.391099 5.360325 0.000000 6.087800 5.513445 5.094079 2.241756 4.152776 3.501690 4.952662 1.283987 3.316651 4.049906 4.091910 3.477841 1.484951 5.169127 3.776937 2.500708 5.234330 0.000000 4.969267 4.954603 4.942392 4.722525 6.178689 4.823323 7.366594 3.573735 5.057729 6.342014 6.284837 5.885746 1.401479 7.286222 2.773382 2.412727 7.188567 2.510221 0.000000 7.546848 7.063190 5.749527 2.767036 2.377522 2.226983 2.379396 3.138481 1.284771 2.541084 1.488420 3.052037 4.507598 3.801689 5.866706 4.618816 2.471760 3.539392 5.706849 0.000000 8.107106 6.789051 6.022093 4.878820 6.444697 4.851635 5.015239 4.999695 5.130859 2.433250 2.798365 3.791950 6.686883 1.392223 7.064336 6.085403 2.406009 6.118383 8.085840 4.285311 0.000000 7.835662 6.860186 5.670202 5.142433 5.997078 4.107428 4.801357 5.213876 4.450233 2.812905 2.429341 4.324796 6.658823 2.410584 6.940037 6.009416 1.390678 6.148068 8.043612 3.765625 1.394199 0.000000 2.773707 3.292221 3.586630 6.347334 7.873836 5.282477 8.886694 4.986162 6.065168 7.264880 7.120785 7.210245 2.811137 7.909057 1.395683 2.426451 7.649974 4.295677 2.416996 6.840893 8.400982 8.281315 0.000000 4.150891 4.502387 4.715241 5.984309 7.398987 5.511967 8.600799 4.730206 5.999210 7.353396 7.249684 7.046090 2.427273 8.170697 2.401838 2.788138 7.987553 3.790040 1.392862 6.762400 8.841175 8.758452 1.392326 0.000000 1.353975 1.364772 1.357035 6.465774 8.131485 4.643424 8.666225 5.128623 5.817716 6.470587 6.281426 6.890025 3.779287 6.762998 1.499467 2.486477 6.409480 4.985386 4.272714 6.445811 6.900142 6.730184 2.511734 3.782068 0.000000 7.217054 6.898604 6.338141 2.702111 3.496470 4.157490 4.794378 2.478393 3.537481 4.877024 4.770482 4.129779 2.578088 6.153635 4.938540 3.795400 5.984658 1.501114 3.011634 3.819636 7.136950 7.065962 5.190133 4.376908 6.240488 0.000000 8.898144 8.402664 7.191231 2.914933 1.331985 3.607114 1.218519 3.795949 2.363485 3.229863 2.560131 3.263578 5.347912 4.530154 7.062881 5.760246 3.587268 4.113602 6.403137 1.497985 5.176421 4.791353 7.900706 7.603106 7.795978 3.907289 0.000000 10.508084 10.221549 9.062411 4.321614 1.449891 5.437405 2.670716 5.293976 4.065890 5.427445 4.919481 5.009389 6.493937 6.737969 8.530855 7.276655 5.914557 5.201595 7.183510 3.716193 7.487400 7.129778 9.076780 8.462067 9.502694 4.285263 2.364898 0.000000 4.984129 5.470041 3.656652 5.036786 4.699521 1.441256 5.778491 4.335967 2.308681 5.157174 4.148032 5.731095 3.729430 6.080590 3.919765 3.364446 4.302348 3.954218 4.529910 3.477406 6.195632 5.396084 4.708630 4.968288 4.340790 4.447283 4.668492 6.100323 0.000000 8.214498 6.752505 6.659556 2.074488 5.254972 5.180932 4.242376 2.576961 4.924369 2.148515 3.421649 1.093015 4.811374 2.598596 6.264626 4.991778 4.555501 3.800217 5.995546 4.054268 3.979936 4.785082 7.212691 7.085838 6.869028 4.627308 4.350177 5.997509 6.393998 0.000000 9.265593 8.067428 7.580126 1.995909 4.091584 5.178263 2.695742 3.220675 4.502400 2.151494 3.064625 1.092229 5.538485 3.021880 7.271408 5.902796 4.303438 4.230599 6.697395 3.394343 4.270955 4.793253 8.189683 7.929078 7.956094 4.568138 3.131217 4.594391 6.459932 1.773034 0.000000 8.503220 6.880793 6.662497 3.977538 6.470423 5.600211 4.970090 4.252984 5.651712 2.145032 3.393620 2.654504 6.265847 1.084957 7.051905 5.948271 3.856175 5.528282 7.594243 4.680620 2.147582 3.392594 8.252016 8.479538 7.178709 6.542369 5.267822 7.331236 6.949083 2.334087 3.111915 0.000000 3.956357 3.174319 2.521262 3.819574 5.714740 2.762559 6.068353 2.558361 3.625700 3.973965 3.863172 4.275681 2.150769 4.567977 2.149746 1.081171 4.383519 2.703599 3.393589 3.992890 5.030855 4.949782 3.404404 3.868891 2.682429 4.089381 5.263138 7.052752 3.177936 4.412230 5.316245 5.056951 0.000000 7.550163 7.128813 5.462088 5.005808 4.687102 2.771090 4.137433 5.073496 2.956480 3.404129 2.147672 4.718855 6.151901 3.854683 6.598180 5.663616 1.083403 5.633711 7.426725 2.642773 3.389682 2.148081 7.809098 8.164847 6.583451 6.251166 3.743271 5.917957 3.923406 5.509940 5.131607 4.939514 4.761134 0.000000 6.022200 6.010611 5.995578 4.818322 6.073524 5.429538 7.404164 3.897425 5.410328 6.758068 6.733961 6.104942 2.157512 7.800110 3.856408 3.397459 7.758074 2.724708 1.083098 6.008604 8.704303 8.687168 3.392903 2.143489 5.355761 2.703503 6.465510 6.898706 5.167244 6.244959 6.787304 8.071080 4.293431 7.997080 0.000000 8.584941 7.135907 6.545378 5.810240 7.513361 5.833072 5.994727 5.889476 6.194429 3.410443 3.882361 4.640483 7.531348 2.148888 7.721522 6.842426 3.391799 7.041810 8.917413 5.369309 1.084040 2.155128 9.077166 9.601813 7.411072 8.123476 6.232609 8.521026 7.127843 4.644934 5.082083 2.469999 5.787118 4.290375 9.573510 0.000000 8.126318 7.260879 5.961601 6.202274 6.816448 4.703007 5.669754 6.212798 5.168255 3.896647 3.408489 5.408391 7.488183 3.396740 7.520474 6.723699 2.147830 7.088220 8.850322 4.619395 2.157155 1.083763 8.881333 9.467467 7.130346 8.011324 5.652980 7.950873 5.853151 5.846419 5.853496 4.292743 5.663321 2.473298 9.546540 2.491835 0.000000 2.464054 3.428287 3.914511 7.416432 8.886741 6.127234 9.920802 6.045288 6.998423 8.230638 8.062567 8.238931 3.893530 8.797764 2.157260 3.406652 8.489439 5.377943 3.399811 7.819865 9.203795 9.058819 1.082430 2.154179 2.726271 6.241714 8.922028 10.101043 5.430437 8.208276 9.235785 9.133230 4.297433 8.603070 4.287549 9.821418 9.580757 0.000000 4.800977 5.341920 5.660725 6.863232 8.136468 6.485307 9.469450 5.671636 6.905128 8.375244 8.271764 7.987000 3.406310 9.218712 3.385664 3.871434 9.033572 4.656970 2.148314 7.705464 9.916343 9.832084 2.146837 1.083303 4.655702 5.016355 8.457381 9.109811 5.836352 8.012683 8.826915 9.501060 4.952149 9.180586 2.463691 10.677805 10.539683 2.479405 0.000000 7.987724 7.596389 6.878896 2.338422 2.554211 4.160890 3.838960 2.678500 3.234897 4.482471 4.330006 3.708717 3.464847 5.834635 5.760812 4.520434 5.600201 2.151630 4.071798 3.270821 6.828941 6.731021 6.155437 5.426167 6.955941 1.087073 3.016275 3.250430 4.671791 4.387775 3.931068 6.265864 4.591971 5.864475 3.785827 7.847872 7.694014 7.214983 6.090725 0.000000 7.759845 7.364417 7.076311 3.204115 4.300555 5.217615 5.502605 3.037246 4.622913 5.583477 5.671906 4.607056 3.029337 6.801875 5.422066 4.375104 6.941771 2.133489 3.114138 4.810948 7.891940 7.954591 5.479785 4.478050 6.807754 1.095381 4.752670 4.830377 5.469023 4.930803 4.969154 7.045642 4.795837 7.279235 2.496178 8.835348 8.934676 6.502708 4.956157 1.769444 0.000000 6.992140 7.009490 6.271233 3.648824 3.665755 4.086722 5.335014 3.285061 3.527032 5.593864 5.251470 5.044160 2.712326 6.884232 4.846552 3.886824 6.328271 2.140334 2.854959 4.137094 7.738023 7.497116 4.944333 4.083185 6.170669 1.090695 4.300990 4.493765 4.033250 5.603086 5.499523 7.374724 4.312396 6.420912 2.520141 8.748609 8.365045 5.934741 4.630570 1.776750 1.765650 0.000000 11.204480 10.915730 9.642853 5.060564 2.093539 5.897150 2.673777 6.092829 4.535386 5.755880 5.163672 5.519218 7.399954 6.973787 9.326522 8.071348 5.985732 6.119392 8.162194 4.077456 7.593333 7.157356 9.951788 9.415244 10.199077 5.312048 2.673844 1.090358 6.619618 6.545296 4.998724 7.612135 7.747502 5.912203 7.933290 8.596000 7.895641 10.964922 10.094896 4.273965 5.900438 5.501350 0.000000 10.778607 10.307701 9.349564 3.966598 2.090190 5.908755 2.674539 5.097680 4.582211 5.293011 5.070991 4.610192 6.508814 6.569115 8.679473 7.372466 6.209069 5.110286 7.195779 4.049735 7.474136 7.318610 9.213757 8.538681 9.702842 4.197638 2.662350 1.090527 6.677840 5.505369 4.058398 7.016327 7.159380 6.392561 6.845595 8.469122 8.219650 10.268769 9.178724 3.126889 4.554094 4.630858 1.789192 0.000000 10.658579 10.551988 9.377640 4.957729 2.026587 5.812533 3.722226 5.769712 4.469158 6.299698 5.733198 5.836984 6.624793 7.650408 8.685599 7.511866 6.709749 5.438430 7.123322 4.402649 8.399372 7.985611 9.083233 8.364774 9.741630 4.304392 3.230774 1.087128 6.238031 6.788142 5.509164 8.250836 7.427356 6.620804 6.732647 9.452444 8.785357 10.076160 8.908499 3.390667 4.770995 4.300315 1.790531 1.790304 0.000000 4.075507 4.703459 2.738097 5.631216 5.716312 2.019724 6.604624 4.749860 3.211537 5.519142 4.605397 6.205027 3.929001 6.245611 3.435068 3.197634 4.564991 4.453443 4.704751 4.238829 6.227984 5.446894 4.322227 4.878889 3.536156 5.185667 5.558699 7.136790 1.088828 6.740670 7.037101 7.083705 2.988588 4.223616 5.507399 7.057743 5.791638 4.905984 5.768511 5.526246 6.148400 4.816630 7.646850 7.669402 7.309347 0.000000 5.778283 6.449652 4.516335 5.756654 4.747695 2.087903 5.956003 5.234365 2.605065 5.791329 4.616562 6.432425 4.723013 6.733709 4.935873 4.448096 4.613541 4.833033 5.420794 3.808501 6.738478 5.772642 5.627932 5.841086 5.281240 5.090003 4.840879 6.079462 1.092240 7.195396 7.048516 7.672240 4.256259 3.998160 5.958014 7.679743 6.115153 6.276606 6.623516 5.180424 6.131921 4.562326 6.477556 6.805393 6.144580 1.789730 0.000000 4.953023 5.497798 3.979776 4.831295 4.590645 2.089115 5.947559 4.047776 2.572366 5.465360 4.617573 5.758025 3.039314 6.501615 3.565380 3.001565 5.044966 3.368623 3.628160 3.769900 6.818986 6.169294 4.102940 4.122734 4.331988 3.705108 4.778727 5.917889 1.091484 6.377048 6.484202 7.275585 3.145903 4.791351 4.183097 7.774841 6.736721 4.889795 4.927838 4.102237 4.658985 3.144626 6.583911 6.433916 5.923730 1.786792 1.795857 0.000000 C20H19F3N2O4 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 0 0 0 0 0 0 0 0 0 389.2202095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2757,1.0095,.9239;4.3952,1.8554,-.8728;3.2597,1.8235,.9781;-1.744,-.8187,-1.7185;-3.3393,-2.0194,1.1234;-.1963,.3484,1.7685;-4.4271,-.3383,.0948;-.3533,-.6753,-1.5571;-1.3119,-.4448,1.6334;-2.1792,1.5653,-1.1804;-2.1548,1.3953,.2152;-2.3085,.4214,-2.1642;1.6518,-1.5902,-.7748;-2.1179,2.8623,-1.6997;3.5609,-.2501,-.1424;2.2038,-.3509,-.4318;-2.0748,2.5181,1.0499;.195,-1.7125,-1.0353;2.4855,-2.716,-.8164;-2.2106,.0571,.8645;-2.0545,3.9748,-.865;-2.034,3.8026,.5184;4.3948,-1.3677,-.2015;3.8462,-2.6012,-.5423;4.1193,1.0923,.2245;-.5108,-2.991,-.688;-3.4371,-.7767,.6539;-4.4856,-2.881,.9096;.7737,-.3019,2.6131;-1.8661,.703,-3.1232;-3.3614,.1804,-2.3265;-2.1177,2.9973,-2.7762;1.5639,.5171,-.354;-2.0524,2.3752,2.1236;2.0739,-3.6854,-1.0695;-2.0114,4.9697,-1.2932;-1.9801,4.66,1.1791;5.4488,-1.2798,.0292;4.4808,-3.4781,-.5856;-1.5751,-2.8294,-.5366;-.3842,-3.7119,-1.5028;-.0801,-3.429,.2133;-5.3637,-2.4702,1.4088;-4.675,-2.9892,-.1589;-4.2081,-3.8365,1.3475;1.6302,.3701,2.6302;.3721,-.4293,3.6209;1.0618,-1.2654,2.189; 0.2459119 0.1210559 0.0997570 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= 752 RedAO= T EigKep= 1.24D-06 NBF= 752 NBsUse= 746 1.00D-06 EigRej= 9.34D-07 NBFU= 746 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= 771 770 770 770 771 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1483.87988509244 -1483.87988509233 0.000000000114 -1483.87988509 2 1.478297049112e+03 -9.373814272087e+03 3.464195880844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773632736 LenY= 3773021994 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0050 309.58 0.0125 0.000 105 107 -0.10862 106 107 0.69250 -1483.73270579 2 Singlet-A 4.2451 292.06 0.0305 0.000 102 107 0.10255 104 107 0.32009 105 107 0.59998 3 Singlet-A 4.3603 284.35 0.0617 0.000 102 107 -0.14009 104 107 0.61110 105 107 -0.30151 4 Singlet-A 4.6683 265.59 0.2683 0.000 102 107 0.10183 106 108 0.66588 5 Singlet-A 4.7275 262.26 0.0176 0.000 99 107 -0.36567 100 107 -0.34108 101 107 0.43435 102 107 -0.13204 6 Singlet-A 4.7892 258.88 0.0100 0.000 103 108 -0.34568 105 108 0.27909 106 109 0.52169 7 Singlet-A 4.8459 255.85 0.0062 0.000 100 108 -0.10062 103 108 0.11513 104 108 0.10740 105 108 0.61190 106 109 -0.23128 8 Singlet-A 4.9549 250.23 0.0176 0.000 102 107 0.17500 104 108 0.64155 9 Singlet-A 4.9977 248.08 0.0113 0.000 98 107 -0.10519 100 107 0.22899 103 107 0.64898 10 Singlet-A 5.0579 245.13 0.2471 0.000 100 107 -0.16401 102 107 0.59435 104 108 -0.15959 105 107 -0.13242 106 108 -0.11788 PT75154.700S 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0.95073 0.95540 0.96022 0.97477 0.98082 0.99039 0.99849 1.01416 1.02285 1.02708 1.02934 1.03229 1.03741 1.04261 1.04936 1.05197 1.06378 1.07148 1.08038 1.08300 1.08661 1.09146 1.09342 1.09954 1.10381 1.11448 1.11759 1.12456 1.13163 1.13890 1.14588 1.15430 1.17105 1.17289 1.17808 1.20032 1.20503 1.21530 1.22717 1.23891 1.25501 1.26048 1.27114 1.28130 1.29510 1.30183 1.32194 1.33275 1.33578 1.34661 1.35517 1.36164 1.37104 1.38230 1.38908 1.39419 1.39662 1.39917 1.42183 1.42803 1.42817 1.44006 1.44223 1.44783 1.45710 1.46021 1.46850 1.47602 1.48023 1.48331 1.48829 1.48961 1.50021 1.51230 1.51658 1.52351 1.52732 1.52971 1.53719 1.54227 1.54451 1.54771 1.55281 1.56291 1.56813 1.57265 1.57606 1.57849 1.58380 1.59119 1.59671 1.60327 1.61148 1.62107 1.62554 1.63045 1.64355 1.64777 1.65996 1.66524 1.67439 1.68000 1.68599 1.69891 1.70508 1.71390 1.71634 1.72141 1.72766 1.73670 1.73874 1.74225 1.74607 1.75425 1.75701 1.76450 1.76812 1.77915 1.78101 1.78166 1.79095 1.80513 1.80836 1.81124 1.81446 1.82668 1.83345 1.84164 1.85090 1.86853 1.87277 1.88425 1.89509 1.90411 1.91746 1.92109 1.92421 1.92989 1.93622 1.94228 1.94493 1.95789 1.96064 1.96539 1.97270 1.98422 1.98781 1.99462 2.00415 2.00835 2.02422 2.03157 2.03831 2.04442 2.04931 2.05162 2.06045 2.07282 2.09509 2.10416 2.11827 2.11964 2.12996 2.13881 2.14445 2.15188 2.15603 2.16850 2.17402 2.19416 2.19563 2.20916 2.21796 2.23497 2.23990 2.25047 2.26111 2.27824 2.28144 2.30415 2.33568 2.34953 2.35785 2.37864 2.39923 2.40877 2.41418 2.42221 2.42771 2.44686 2.45185 2.46766 2.47219 2.48715 2.50142 2.50941 2.51067 2.52257 2.53176 2.55822 2.56335 2.56708 2.56980 2.57995 2.59057 2.60393 2.62118 2.63033 2.63592 2.64135 2.64982 2.65645 2.67239 2.67661 2.69459 2.70261 2.70796 2.71690 2.72402 2.73029 2.73507 2.74060 2.74705 2.75506 2.76102 2.76695 2.78869 2.79346 2.79876 2.80423 2.81689 2.81953 2.82234 2.82846 2.83587 2.84666 2.84930 2.85346 2.85823 2.87129 2.87847 2.88678 2.89507 2.89963 2.90813 2.91685 2.93539 2.95990 2.96830 2.97846 2.98648 2.99271 3.01266 3.01805 3.02261 3.03158 3.03546 3.05332 3.06652 3.07677 3.08845 3.09196 3.11269 3.12624 3.13759 3.15159 3.16848 3.17525 3.19963 3.20811 3.22012 3.22651 3.23924 3.24244 3.26937 3.31594 3.34717 3.35874 3.36565 3.38362 3.39393 3.40531 3.42339 3.44586 3.50604 3.52739 3.55625 3.57037 3.57908 3.58445 3.60646 3.61510 3.65262 3.66659 3.69941 3.71330 3.74399 3.75208 3.76284 3.77531 3.78187 3.78756 3.79274 3.79560 3.81502 3.82050 3.83879 3.85336 3.85805 3.86683 3.90858 3.92308 3.95747 3.99607 4.01698 4.02487 4.03558 4.03689 4.04822 4.05719 4.09553 4.10336 4.10966 4.12673 4.13939 4.15475 4.15990 4.17289 4.18585 4.20466 4.30114 4.33348 4.38725 4.39245 4.46287 4.70428 4.73806 4.77692 4.84744 4.85357 4.91185 4.92429 5.05317 5.10510 5.15196 5.19871 5.24130 5.40272 5.47484 5.50103 5.63646 5.75504 5.83212 5.88544 6.32704 6.35809 6.37427 6.39213 6.39746 6.42897 6.47479 6.72650 6.73596 23.51069 23.63300 23.66727 23.83849 23.88084 23.90943 23.92933 23.93925 23.94859 23.95842 23.97020 23.98883 24.00747 24.02274 24.06519 24.08143 24.09181 24.09769 24.17737 24.18754 35.58727 35.59584 49.91267 49.94118 49.97604 50.03350 66.75167 66.76845 66.81691 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 40 41 42 43 44 45 46 47 48 F F F O O O O N N C C C C C 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 H H -0.144698 -0.092338 -0.121219 0.170319 -0.055361 0.173518 -0.304816 -0.367626 -0.328502 0.709132 0.289219 -0.375309 0.152482 -0.292826 -0.368516 -0.569254 -0.270043 0.416708 -0.093479 0.199004 -0.309519 -0.330697 0.028627 -0.416015 0.804751 -0.777147 -0.701935 -0.236547 -0.327205 0.195275 0.231617 0.162163 0.187094 0.165561 0.180204 0.168528 0.168278 0.177102 0.175128 0.195393 0.200765 0.197212 0.187699 0.193285 0.189079 0.192502 0.185347 0.187059 -0.00000 0.9296 -5.7423 0.6500 5.8533 -174.3227 -138.5396 -159.5615 -9.3117 1.9268 -0.9067 -16.8481 18.9350 -2.0869 -9.3117 1.9268 -0.9067 83.9187 -25.5628 23.9276 -28.0740 -129.5325 16.1827 -14.4829 23.0942 -8.2723 17.7705 -8673.0306 -3444.3354 -1538.4734 213.2915 -95.7521 112.0982 17.6024 101.6312 -31.0750 -1836.5332 -1663.9227 -889.7545 -47.6461 -36.6405 24.7269 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 APULGAR 2022-05-15T00:00:00.000 0 Electronic spectrum trifloxystrobin CONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1483.8798851 RMSD=8.493e-09 PG=C01 [X(C20H19F3N2O4)] 0 4.9046802328 -2.2309511321 0.4817152073 0 3.9216066861 -1.5283393292 2.2869419024 0 2.7622797952 -2.507718783 0.7335306744 0 -1.4938027382 2.0887856124 0.5130815129 0 -2.8879774549 1.4083319819 -2.5943467786 0 -0.3309411901 -1.3184560602 -1.2060545505 0 -4.2716599479 1.0315765416 -0.8591899964 0 -0.169370669 1.6301764156 0.6410751828 0 -1.2513297842 -0.4465829042 -1.7397276651 0 -2.4342092688 0.0569981226 1.5854805884 0 -2.4171149643 -0.730608525 0.4207312751 0 -2.2914461494 1.5645204981 1.5827078534 0 1.9580816749 1.4386056898 -0.3111631378 0 -2.6299145798 -0.572747112 2.8187042695 0 3.5245083729 -0.3018991561 0.2867618668 0 2.2279209105 0.2026082485 0.2870565073 0 -2.5991649636 -2.1167033555 0.5175230128 0 0.5676963825 1.9579576916 -0.3578811692 0 3.0097128622 2.1478298325 -0.9071645331 0 -2.2113266266 -0.156078874 -0.9368261277 0 -2.8260256774 -1.9482655009 2.9068831741 0 -2.8118883439 -2.7256020539 1.7495851588 0 4.5752051426 0.4125747411 -0.2907276632 0 4.307392742 1.6422006083 -0.8864366988 0 3.7783028832 -1.6306656725 0.9335770443 0 0.134755659 2.8007569079 -1.522181824 0 -3.2293549462 0.814622775 -1.4519132278 0 -3.8216610222 2.387404805 -3.1157263026 0 0.7275475323 -1.5613820724 -2.1535810802 0 -1.8888685527 1.9024225225 2.5410585537 0 -3.2651842049 2.0355379881 1.4312450991 0 -2.6253500349 0.0285417336 3.7217896786 0 1.4185445884 -0.3744855739 0.7122658388 0 -2.5798702956 -2.7143804494 -0.385899571 0 2.8179836209 3.1010908259 -1.3842754524 0 -2.9790847121 -2.4111847286 3.8750882224 0 -2.9585678329 -3.7979669453 1.8049060127 0 5.5799189028 0.00983068 -0.2893316101 0 5.1123555089 2.2044200024 -1.3441365241 0 -0.9438692829 2.7725406464 -1.6544673348 0 0.4341024403 3.8406882223 -1.352494089 0 0.6200657543 2.4604093589 -2.437743799 0 -4.7809494782 1.9157414186 -3.3306189209 0 -3.9516987747 3.1966878188 -2.3964203103 0 -3.3637313078 2.7578171291 -4.0294777774 0 1.4236564682 -2.2208489016 -1.6377497004 0 0.3311895171 -2.0520470603 -3.0452847701 0 1.2236598432 -0.6256789756 -2.4175309296 Gaussian 16 15-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H19F3N2O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.2202095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.9047,-2.231,.4817;3.9216,-1.5283,2.2869;2.7623,-2.5077,.7335;-1.4938,2.0888,.5131;-2.888,1.4083,-2.5943;-.3309,-1.3185,-1.2061;-4.2717,1.0316,-.8592;-.1694,1.6302,.6411;-1.2513,-.4466,-1.7397;-2.4342,.057,1.5855;-2.4171,-.7306,.4207;-2.2914,1.5645,1.5827;1.9581,1.4386,-.3112;-2.6299,-.5727,2.8187;3.5245,-.3019,.2868;2.2279,.2026,.2871;-2.5992,-2.1167,.5175;.5677,1.958,-.3579;3.0097,2.1478,-.9072;-2.2113,-.1561,-.9368;-2.826,-1.9483,2.9069;-2.8119,-2.7256,1.7496;4.5752,.4126,-.2907;4.3074,1.6422,-.8864;3.7783,-1.6307,.9336;.1348,2.8008,-1.5222;-3.2294,.8146,-1.4519;-3.8217,2.3874,-3.1157;.7275,-1.5614,-2.1536;-1.8889,1.9024,2.5411;-3.2652,2.0355,1.4312;-2.6254,.0285,3.7218;1.4185,-.3745,.7123;-2.5799,-2.7144,-.3859;2.818,3.1011,-1.3843;-2.9791,-2.4112,3.8751;-2.9586,-3.798,1.8049;5.5799,.0098,-.2893;5.1124,2.2044,-1.3441;-.9439,2.7725,-1.6545;.4341,3.8407,-1.3525;.6201,2.4604,-2.4377;-4.7809,1.9157,-3.3306;-3.9517,3.1967,-2.3964;-3.3637,2.7578,-4.0295;1.4237,-2.2208,-1.6378;.3312,-2.052,-3.0453;1.2237,-.6257,-2.4175; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/trifloxystrobin/wat #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point trifloxystrobin CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 19 19 19 16 16 16 16 14 14 12 12 12 12 12 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 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 0 0 0 0 0 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 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1476 A 1302 A 1302 1891 1476 106 106 2947.4823356936 48 48 48 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 -0.0588051506 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.172312 0.000000 2.174831 2.171707 0.000000 7.720213 6.749580 6.268229 0.000000 9.134115 8.878145 7.637776 3.473162 0.000000 5.576105 5.507199 3.839838 3.989608 3.987626 0.000000 9.830938 9.142261 8.033659 3.273730 2.251064 4.601329 0.000000 6.378064 5.424131 5.072011 1.407418 4.231784 3.483163 4.408843 0.000000 6.783453 6.644060 5.145323 3.400299 2.617193 1.375531 3.476017 3.339429 0.000000 7.766100 6.588000 5.857225 2.482451 4.416216 3.756099 3.209742 2.914839 3.565082 0.000000 7.474184 6.655712 5.484715 2.968167 3.726590 2.710003 2.860565 3.267141 2.471297 1.406150 0.000000 8.209874 6.975941 6.545562 1.433593 4.222325 4.464564 3.188752 2.322539 4.020567 1.514270 2.575577 0.000000 4.772499 4.405490 4.160721 3.607994 5.357064 3.693487 6.267032 2.338698 3.986860 4.979791 4.937966 4.654147 0.000000 8.061097 6.642165 6.096542 3.700054 5.769956 4.694683 4.335446 3.955909 4.764002 1.398471 2.412567 2.492019 5.906887 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6.898604 6.338141 2.702111 3.496470 4.157490 4.794378 2.478393 3.537481 4.877024 4.770482 4.129779 2.578088 6.153635 4.938540 3.795400 5.984658 1.501114 3.011634 3.819636 7.136950 7.065962 5.190133 4.376908 6.240488 0.000000 8.898144 8.402664 7.191231 2.914933 1.331985 3.607114 1.218519 3.795949 2.363485 3.229863 2.560131 3.263578 5.347912 4.530154 7.062881 5.760246 3.587268 4.113602 6.403137 1.497985 5.176421 4.791353 7.900706 7.603106 7.795978 3.907289 0.000000 10.508084 10.221549 9.062411 4.321614 1.449891 5.437405 2.670716 5.293976 4.065890 5.427445 4.919481 5.009389 6.493937 6.737969 8.530855 7.276655 5.914557 5.201595 7.183510 3.716193 7.487400 7.129778 9.076780 8.462067 9.502694 4.285263 2.364898 0.000000 4.984129 5.470041 3.656652 5.036786 4.699521 1.441256 5.778491 4.335967 2.308681 5.157174 4.148032 5.731095 3.729430 6.080590 3.919765 3.364446 4.302348 3.954218 4.529910 3.477406 6.195632 5.396084 4.708630 4.968288 4.340790 4.447283 4.668492 6.100323 0.000000 8.214498 6.752505 6.659556 2.074488 5.254972 5.180932 4.242376 2.576961 4.924369 2.148515 3.421649 1.093015 4.811374 2.598596 6.264626 4.991778 4.555501 3.800217 5.995546 4.054268 3.979936 4.785082 7.212691 7.085838 6.869028 4.627308 4.350177 5.997509 6.393998 0.000000 9.265593 8.067428 7.580126 1.995909 4.091584 5.178263 2.695742 3.220675 4.502400 2.151494 3.064625 1.092229 5.538485 3.021880 7.271408 5.902796 4.303438 4.230599 6.697395 3.394343 4.270955 4.793253 8.189683 7.929078 7.956094 4.568138 3.131217 4.594391 6.459932 1.773034 0.000000 8.503220 6.880793 6.662497 3.977538 6.470423 5.600211 4.970090 4.252984 5.651712 2.145032 3.393620 2.654504 6.265847 1.084957 7.051905 5.948271 3.856175 5.528282 7.594243 4.680620 2.147582 3.392594 8.252016 8.479538 7.178709 6.542369 5.267822 7.331236 6.949083 2.334087 3.111915 0.000000 3.956357 3.174319 2.521262 3.819574 5.714740 2.762559 6.068353 2.558361 3.625700 3.973965 3.863172 4.275681 2.150769 4.567977 2.149746 1.081171 4.383519 2.703599 3.393589 3.992890 5.030855 4.949782 3.404404 3.868891 2.682429 4.089381 5.263138 7.052752 3.177936 4.412230 5.316245 5.056951 0.000000 7.550163 7.128813 5.462088 5.005808 4.687102 2.771090 4.137433 5.073496 2.956480 3.404129 2.147672 4.718855 6.151901 3.854683 6.598180 5.663616 1.083403 5.633711 7.426725 2.642773 3.389682 2.148081 7.809098 8.164847 6.583451 6.251166 3.743271 5.917957 3.923406 5.509940 5.131607 4.939514 4.761134 0.000000 6.022200 6.010611 5.995578 4.818322 6.073524 5.429538 7.404164 3.897425 5.410328 6.758068 6.733961 6.104942 2.157512 7.800110 3.856408 3.397459 7.758074 2.724708 1.083098 6.008604 8.704303 8.687168 3.392903 2.143489 5.355761 2.703503 6.465510 6.898706 5.167244 6.244959 6.787304 8.071080 4.293431 7.997080 0.000000 8.584941 7.135907 6.545378 5.810240 7.513361 5.833072 5.994727 5.889476 6.194429 3.410443 3.882361 4.640483 7.531348 2.148888 7.721522 6.842426 3.391799 7.041810 8.917413 5.369309 1.084040 2.155128 9.077166 9.601813 7.411072 8.123476 6.232609 8.521026 7.127843 4.644934 5.082083 2.469999 5.787118 4.290375 9.573510 0.000000 8.126318 7.260879 5.961601 6.202274 6.816448 4.703007 5.669754 6.212798 5.168255 3.896647 3.408489 5.408391 7.488183 3.396740 7.520474 6.723699 2.147830 7.088220 8.850322 4.619395 2.157155 1.083763 8.881333 9.467467 7.130346 8.011324 5.652980 7.950873 5.853151 5.846419 5.853496 4.292743 5.663321 2.473298 9.546540 2.491835 0.000000 2.464054 3.428287 3.914511 7.416432 8.886741 6.127234 9.920802 6.045288 6.998423 8.230638 8.062567 8.238931 3.893530 8.797764 2.157260 3.406652 8.489439 5.377943 3.399811 7.819865 9.203795 9.058819 1.082430 2.154179 2.726271 6.241714 8.922028 10.101043 5.430437 8.208276 9.235785 9.133230 4.297433 8.603070 4.287549 9.821418 9.580757 0.000000 4.800977 5.341920 5.660725 6.863232 8.136468 6.485307 9.469450 5.671636 6.905128 8.375244 8.271764 7.987000 3.406310 9.218712 3.385664 3.871434 9.033572 4.656970 2.148314 7.705464 9.916343 9.832084 2.146837 1.083303 4.655702 5.016355 8.457381 9.109811 5.836352 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5.772642 5.627932 5.841086 5.281240 5.090003 4.840879 6.079462 1.092240 7.195396 7.048516 7.672240 4.256259 3.998160 5.958014 7.679743 6.115153 6.276606 6.623516 5.180424 6.131921 4.562326 6.477556 6.805393 6.144580 1.789730 0.000000 4.953023 5.497798 3.979776 4.831295 4.590645 2.089115 5.947559 4.047776 2.572366 5.465360 4.617573 5.758025 3.039314 6.501615 3.565380 3.001565 5.044966 3.368623 3.628160 3.769900 6.818986 6.169294 4.102940 4.122734 4.331988 3.705108 4.778727 5.917889 1.091484 6.377048 6.484202 7.275585 3.145903 4.791351 4.183097 7.774841 6.736721 4.889795 4.927838 4.102237 4.658985 3.144626 6.583911 6.433916 5.923730 1.786792 1.795857 0.000000 C20H19F3N2O4 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 0 0 0 0 0 0 0 0 0 389.2202095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;8;9;4;5;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2757,1.0095,.9239;4.3952,1.8554,-.8728;3.2597,1.8235,.9781;-1.744,-.8187,-1.7185;-3.3393,-2.0194,1.1234;-.1963,.3484,1.7685;-4.4271,-.3383,.0948;-.3533,-.6753,-1.5571;-1.3119,-.4448,1.6334;-2.1792,1.5653,-1.1804;-2.1548,1.3953,.2152;-2.3085,.4214,-2.1642;1.6518,-1.5902,-.7748;-2.1179,2.8623,-1.6997;3.5609,-.2501,-.1424;2.2038,-.3509,-.4318;-2.0748,2.5181,1.0499;.195,-1.7125,-1.0353;2.4855,-2.716,-.8164;-2.2106,.0571,.8645;-2.0545,3.9748,-.865;-2.034,3.8026,.5184;4.3948,-1.3677,-.2015;3.8462,-2.6012,-.5423;4.1193,1.0923,.2245;-.5108,-2.991,-.688;-3.4371,-.7767,.6539;-4.4856,-2.881,.9096;.7737,-.3019,2.6131;-1.8661,.703,-3.1232;-3.3614,.1804,-2.3265;-2.1177,2.9973,-2.7762;1.5639,.5171,-.354;-2.0524,2.3752,2.1236;2.0739,-3.6854,-1.0695;-2.0114,4.9697,-1.2932;-1.9801,4.66,1.1791;5.4488,-1.2798,.0292;4.4808,-3.4781,-.5856;-1.5751,-2.8294,-.5366;-.3842,-3.7119,-1.5028;-.0801,-3.429,.2133;-5.3637,-2.4702,1.4088;-4.675,-2.9892,-.1589;-4.2081,-3.8365,1.3475;1.6302,.3701,2.6302;.3721,-.4293,3.6209;1.0618,-1.2654,2.189; 0.2459119 0.1210559 0.0997570 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= 1302 RedAO= T EigKep= 1.06D-06 NBF= 1302 NBsUse= 1295 1.00D-06 EigRej= 8.76D-07 NBFU= 1295 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= 1434 1434 1434 1434 1434 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1483.88526906544 -1483.97768342310 -0.092414357656 -1483.97772014566 -0.000036722558 -1483.97828736436 -0.000567218700 -1483.97833665182 -0.000049287465 -1483.97834198800 -0.000005336175 -1483.97834318932 -0.000001201319 -1483.97834323483 -0.000000045513 -1483.97834324370 -0.000000008871 -1483.97834324432 -0.000000000616 -1483.97834324431 0.000000000013 -1483.97834324456 -0.000000000256 -1483.97834324 12 1.477809703193e+03 -9.373874909315e+03 3.464645405838e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3770479560 LenY= 3768299508 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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1.24573 1.24757 1.25514 1.25787 1.26112 1.26299 1.26860 1.27087 1.27355 1.27845 1.28254 1.28800 1.29136 1.29151 1.29544 1.29809 1.30151 1.30668 1.31446 1.31569 1.31975 1.32295 1.32707 1.33018 1.33448 1.33496 1.33832 1.34354 1.34563 1.35170 1.35640 1.35851 1.36133 1.36482 1.36658 1.37083 1.37341 1.37680 1.38312 1.38573 1.38727 1.39497 1.39881 1.40293 1.40671 1.40722 1.41040 1.41208 1.41690 1.42383 1.42656 1.43046 1.43618 1.43763 1.44073 1.44280 1.45016 1.45092 1.45543 1.45833 1.46100 1.46507 1.47558 1.47841 1.48038 1.48384 1.49020 1.49346 1.49935 1.50295 1.50556 1.51534 1.51702 1.51976 1.52232 1.53058 1.53574 1.53963 1.54695 1.54893 1.55797 1.56117 1.56435 1.56835 1.57691 1.58406 1.58522 1.59678 1.60264 1.60517 1.60966 1.61273 1.62062 1.62739 1.63303 1.63630 1.63935 1.64308 1.64599 1.64804 1.65429 1.66082 1.67567 1.68325 1.68629 1.69196 1.69435 1.69696 1.70437 1.70876 1.71185 1.71696 1.71853 1.72822 1.73708 1.74214 1.74572 1.75382 1.76679 1.77075 1.77452 1.77934 1.79337 1.79619 1.79972 1.80959 1.81265 1.81786 1.83194 1.84467 1.84796 1.85643 1.87123 1.87669 1.88403 1.88770 1.89117 1.90479 1.90679 1.91500 1.92240 1.93226 1.93545 1.94437 1.96152 1.96551 1.96980 1.97453 1.97869 1.99014 1.99702 2.00300 2.01116 2.01778 2.02144 2.02568 2.02916 2.04342 2.04734 2.05206 2.05251 2.05588 2.06245 2.07349 2.08130 2.08347 2.09079 2.09274 2.10463 2.10799 2.11285 2.12104 2.12852 2.13707 2.14815 2.15093 2.16251 2.16482 2.17592 2.17843 2.18615 2.19537 2.20354 2.20501 2.20969 2.21930 2.22271 2.23958 2.25191 2.25384 2.26383 2.26902 2.27453 2.28985 2.30236 2.30819 2.31635 2.33411 2.34688 2.35319 2.36355 2.37270 2.39691 2.40029 2.41094 2.41389 2.42261 2.43175 2.44213 2.45680 2.47034 2.48162 2.48878 2.49399 2.50719 2.51620 2.52391 2.52907 2.54178 2.54257 2.56015 2.57057 2.58326 2.58779 2.60740 2.62136 2.62827 2.63925 2.64621 2.65566 2.66713 2.68986 2.69147 2.70759 2.72598 2.72979 2.74381 2.75110 2.76060 2.76246 2.77567 2.78244 2.79190 2.79650 2.80724 2.81159 2.81998 2.82436 2.83108 2.83459 2.83953 2.84932 2.85350 2.85733 2.86336 2.86946 2.88005 2.88253 2.88851 2.89239 2.89838 2.90718 2.91049 2.91277 2.92071 2.92637 2.93148 2.93279 2.93486 2.94019 2.94837 2.95833 2.96211 2.97208 2.97435 2.97884 2.98318 2.98719 2.99673 3.00425 3.00781 3.01416 3.01976 3.03143 3.04586 3.04927 3.05568 3.05708 3.06437 3.07030 3.07592 3.08486 3.08927 3.09916 3.10081 3.11418 3.11727 3.13369 3.13497 3.13609 3.15511 3.16531 3.16684 3.17482 3.18640 3.18894 3.19700 3.19908 3.20065 3.20393 3.21613 3.21908 3.22306 3.22900 3.23561 3.23892 3.24475 3.25033 3.25943 3.26383 3.27654 3.28173 3.29270 3.29939 3.30091 3.30911 3.31636 3.32146 3.32404 3.32788 3.33185 3.33317 3.34370 3.35641 3.35869 3.36486 3.36873 3.38257 3.38807 3.39437 3.40137 3.40254 3.41046 3.41593 3.42357 3.43324 3.44327 3.44651 3.45384 3.45700 3.46576 3.47035 3.47868 3.48379 3.48570 3.50130 3.51062 3.51960 3.52799 3.53599 3.53822 3.55077 3.55700 3.56187 3.56317 3.56760 3.57236 3.57742 3.58526 3.58997 3.59359 3.60124 3.60509 3.61452 3.62186 3.62573 3.63427 3.63540 3.64481 3.64837 3.65412 3.66092 3.67217 3.67723 3.68573 3.69254 3.69593 3.70667 3.71330 3.72621 3.73189 3.73992 3.74834 3.75781 3.76443 3.77413 3.77769 3.79281 3.79615 3.79997 3.80705 3.81230 3.81811 3.82480 3.83349 3.84347 3.85248 3.86166 3.88296 3.90245 3.90526 3.90801 3.91768 3.93036 3.94053 3.94795 3.95737 3.97031 3.97742 3.99041 4.01115 4.01339 4.04583 4.04973 4.05970 4.06525 4.09276 4.09520 4.10319 4.13442 4.13855 4.15126 4.15662 4.17410 4.17663 4.19816 4.20359 4.20874 4.21436 4.22289 4.23398 4.23661 4.24273 4.26392 4.27231 4.27940 4.28611 4.29003 4.29419 4.29823 4.31614 4.32130 4.32618 4.33212 4.33588 4.34391 4.35671 4.35909 4.36438 4.37142 4.37758 4.38178 4.38535 4.39191 4.40775 4.41454 4.41509 4.42525 4.42938 4.43432 4.43850 4.44720 4.44983 4.45379 4.46620 4.47718 4.48153 4.48722 4.49349 4.50071 4.50262 4.51046 4.51586 4.52810 4.53682 4.53797 4.54821 4.55915 4.57234 4.58084 4.58433 4.58865 4.59880 4.60496 4.61334 4.62819 4.64079 4.64433 4.65406 4.65669 4.67104 4.67501 4.67791 4.68932 4.69327 4.70335 4.71072 4.71264 4.72124 4.72989 4.73437 4.74258 4.74693 4.74866 4.75980 4.77023 4.78100 4.79922 4.80603 4.81525 4.81798 4.82163 4.84428 4.85895 4.87127 4.91137 4.91599 4.92417 4.93593 4.94186 4.97231 4.97332 4.98941 5.00520 5.04399 5.07196 5.07246 5.10350 5.11446 5.12341 5.13671 5.15223 5.16442 5.20047 5.20200 5.21311 5.23267 5.25564 5.30148 5.30686 5.33591 5.34308 5.36206 5.37150 5.38813 5.40207 5.43181 5.45085 5.45671 5.47189 5.49851 5.53753 5.54983 5.55541 5.58120 5.61244 5.64235 5.66066 5.67114 5.67961 5.68712 5.70637 5.71307 5.74636 5.76447 5.79408 5.81981 5.83035 5.84447 5.84931 5.85144 5.87029 5.87658 5.90054 5.91398 5.92470 5.93482 5.94668 5.95908 5.96251 5.96744 5.97730 5.99034 5.99872 6.02240 6.05259 6.09138 6.12388 6.16525 6.19679 6.21167 6.32994 6.34252 6.36286 6.39808 6.40911 6.47239 6.48603 6.49132 6.50887 6.52496 6.52657 6.52983 6.54088 6.58164 6.59147 6.59680 6.60091 6.61342 6.61681 6.62135 6.63635 6.66318 6.68393 6.72385 6.73885 6.75395 6.78569 6.83140 6.84109 6.86082 6.89808 6.93693 6.97748 6.98098 7.04272 7.08022 7.09303 7.10431 7.10658 7.13682 7.15163 7.17795 7.18946 7.19579 7.20642 7.21275 7.23133 7.24919 7.26177 7.27679 7.28149 7.28479 7.30625 7.31638 7.31996 7.33074 7.33178 7.33804 7.34769 7.35786 7.36353 7.37793 7.38405 7.39711 7.40637 7.41084 7.42051 7.43995 7.44804 7.45238 7.45929 7.46650 7.46776 7.47670 7.48965 7.49793 7.52527 7.53539 7.54205 7.56339 7.59865 7.60810 7.62643 7.63117 7.64373 7.65427 7.67636 7.67878 7.68695 7.70576 7.71525 7.73417 7.74705 7.78428 7.82101 7.83734 7.86888 7.87591 7.89178 7.92088 7.93136 7.94646 7.94985 7.96330 7.96558 7.97499 7.97532 7.98020 7.98884 7.99392 8.00351 8.01574 8.03301 8.05011 8.09686 8.10412 8.12283 8.15440 8.17301 8.17339 8.19946 8.21779 8.27562 8.28260 8.31294 8.33535 8.35484 8.36506 8.37078 8.40626 8.44651 8.47948 8.49802 8.50484 8.53090 8.62103 8.79414 8.90198 8.98134 9.09416 9.13374 9.39388 9.39680 10.33090 10.36174 10.47839 10.50216 10.64304 10.68497 11.11901 11.16223 11.26218 11.29107 14.40617 14.43588 14.45720 14.47342 14.47854 14.50443 14.51642 14.53152 14.53583 14.55733 14.57787 14.68213 14.78654 14.89151 14.91763 14.94426 15.08909 15.14343 15.18193 15.23781 19.28996 19.29911 19.31747 19.35185 19.35650 19.35876 19.37065 19.37520 19.40096 19.45316 19.45898 19.46039 19.61669 19.84389 19.86061 24.04864 24.06819 24.31634 24.33090 24.42423 24.44929 24.45101 24.95910 24.96573 24.96819 24.99594 25.04432 25.12395 25.19300 25.36456 25.37631 25.40586 25.41712 25.78238 25.78929 36.26974 36.28395 50.23773 50.27201 50.30822 50.48966 66.96517 67.03551 67.05484 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 40 41 42 43 44 45 46 47 48 F F F O O O O N N C C C C C 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 H H -0.537941 -0.462506 -0.503480 -0.295776 -0.496165 -0.160699 -0.815681 -0.643942 -0.789124 0.496267 0.778586 0.353585 0.506883 -0.619446 0.227610 -0.581682 -0.437885 0.559314 -0.521226 0.774094 -0.423767 -0.282022 -0.513434 -0.188700 1.665720 -0.400642 0.328301 -0.116692 -0.220309 0.152707 0.178391 0.150339 0.195440 0.162005 0.169804 0.157922 0.158084 0.161546 0.159896 0.240532 0.185321 0.189390 0.169316 0.187514 0.165990 0.176765 0.169996 0.189805 -0.00000 1.0008 -5.6259 0.6667 5.7530 -174.2614 -138.6078 -159.2020 -8.8609 1.8025 -0.8249 -16.9043 18.7492 -1.8449 -8.8609 1.8025 -0.8249 88.1891 -25.4101 23.8032 -27.0771 -125.4216 16.1022 -13.2085 22.6427 -7.7563 17.3657 -8655.3148 -3455.8954 -1540.1226 212.5461 -90.8021 118.6336 17.0956 98.3622 -29.1869 -1839.1248 -1657.0401 -889.0581 -47.4831 -36.8775 28.2424 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 APULGAR 2022-05-15T00:00:00.000 0 Single Point trifloxystrobin CONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1483.9783432 RMSD=3.503e-09 Dipole=0.8399876,1.3920741,-1.5746391 Quadrupole=-8.7902933,4.5975356,4.1927577,7.8748572,-8.3607538,-5.7216167 PG=C01 [X(C20H19F3N2O4)] 0 4.9046802328 -2.2309511321 0.4817152073 0 3.9216066861 -1.5283393292 2.2869419024 0 2.7622797952 -2.507718783 0.7335306744 0 -1.4938027382 2.0887856124 0.5130815129 0 -2.8879774549 1.4083319819 -2.5943467786 0 -0.3309411901 -1.3184560602 -1.2060545505 0 -4.2716599479 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-3.2651842049 2.0355379881 1.4312450991 0 -2.6253500349 0.0285417336 3.7217896786 0 1.4185445884 -0.3744855739 0.7122658388 0 -2.5798702956 -2.7143804494 -0.385899571 0 2.8179836209 3.1010908259 -1.3842754524 0 -2.9790847121 -2.4111847286 3.8750882224 0 -2.9585678329 -3.7979669453 1.8049060127 0 5.5799189028 0.00983068 -0.2893316101 0 5.1123555089 2.2044200024 -1.3441365241 0 -0.9438692829 2.7725406464 -1.6544673348 0 0.4341024403 3.8406882223 -1.352494089 0 0.6200657543 2.4604093589 -2.437743799 0 -4.7809494782 1.9157414186 -3.3306189209 0 -3.9516987747 3.1966878188 -2.3964203103 0 -3.3637313078 2.7578171291 -4.0294777774 0 1.4236564682 -2.2208489016 -1.6377497004 0 0.3311895171 -2.0520470603 -3.0452847701 0 1.2236598432 -0.6256789756 -2.4175309296