Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization fluoxastrobin_E CONF23 water EM64L-G16RevC.01 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 90 90 628 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H13FN4O5)] C1[X(C15H13FN4O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 335.18270319999976 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;8;9;10;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2082,-2.3562,.9081;1.0918,-.0792,-2.3123;-.8211,-.7569,1.741;1.2637,2.5772,-1.6283;-1.8916,-2.2046,-.8706;3.7323,-1.2417,.6943;.2394,1.7897,-1.1776;-.876,-1.4879,-1.3908;.6226,1.0312,1.9557;2.8641,.7462,1.4149;-1.8846,.326,-.1132;-1.8378,.0448,1.2484;-.8816,-.2652,-1.0284;.2153,.5655,-1.5418;2.2812,.652,-2.6095;-2.9245,1.1102,-.5962;1.9214,2.1002,-2.7938;-2.8035,.5139,2.1177;-3.9013,1.5884,.2645;-3.8446,1.2826,1.6168;.4292,-.262,1.6338;1.4325,-1.0814,1.2279;2.7698,-.5945,1.0791;1.8232,1.4869,1.8219;-1.7477,-3.5775,-1.2078;2.6991,.2285,-3.5206;3.0006,.5189,-1.7984;-2.971,1.3381,-1.6531;2.8119,2.7134,-2.9223;1.2766,2.2296,-3.6695;-2.7422,.2778,3.1719;-4.7081,2.1954,-.123;-4.6068,1.6517,2.2898;3.7744,1.1888,1.3406;2.0373,2.5202,2.0556;-.8353,-3.9979,-.7816;-2.6083,-4.0836,-.7767;-1.7485,-3.7277,-2.2885; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3609736/Gau-12748.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3609736/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_E/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 fluoxastrobin_E CONF23 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 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 2 3 3 4 4 5 5 6 7 8 9 9 10 10 10 11 11 11 12 13 15 15 15 16 16 17 17 18 18 19 19 20 21 22 24 25 25 25 22 14 15 12 21 7 17 8 25 23 14 13 21 24 23 24 34 12 13 16 18 14 17 26 27 19 28 29 30 20 31 20 32 33 22 23 35 36 37 38 1.3333 1.3332 1.4275 1.3853 1.349 1.3684 1.4207 1.3475 1.4211 1.222 1.2775 1.2753 1.3465 1.2912 1.3853 1.3408 1.0149 1.3911 1.4809 1.3892 1.3814 1.4686 1.5036 1.0882 1.0923 1.3869 1.0822 1.0888 1.0951 1.3877 1.0821 1.3876 1.0815 1.0817 1.3576 1.431 1.0809 1.0913 1.0875 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 7 8 4 5 21 23 23 24 12 12 13 3 3 11 8 8 11 2 2 7 2 2 2 17 17 26 11 11 19 4 4 4 15 15 29 12 12 20 16 16 20 18 18 19 3 3 9 1 1 21 6 6 10 9 9 10 5 5 5 36 36 37 2 3 4 5 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 15 21 17 25 14 13 24 24 34 34 13 16 16 11 18 18 11 14 14 7 13 13 17 26 27 26 27 27 19 28 28 15 29 30 29 30 30 20 31 31 20 32 32 19 33 33 9 22 22 21 23 23 10 22 22 10 35 35 36 37 38 37 38 38 114.8586 116.0798 115.0537 110.237 118.145 113.3892 116.5993 123.7325 117.7357 118.5306 120.0971 118.6591 121.1623 119.322 119.0644 121.5865 124.1428 116.0853 119.746 128.0088 114.807 117.1562 108.6322 107.1526 109.3779 111.3548 111.4678 108.7463 120.4071 119.3839 120.2068 109.4881 106.6404 110.108 111.1718 110.6538 108.697 119.0412 119.9617 120.9969 120.0006 119.7785 120.2202 120.2962 119.5394 120.1609 117.8066 119.1613 123.0263 121.635 117.2381 121.0882 122.3636 126.0541 111.5781 123.9446 119.9475 116.1036 111.3571 105.9861 111.5907 109.1185 109.5389 109.1482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 21 21 12 12 17 7 7 7 25 8 8 8 4 4 5 5 24 24 21 21 24 24 34 34 23 23 34 34 13 13 16 16 12 12 16 16 12 12 13 13 3 3 11 11 8 8 11 11 2 2 2 26 26 26 27 27 27 11 11 28 28 12 12 31 31 16 16 32 32 3 3 9 9 1 1 21 21 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 14 14 15 15 15 12 12 21 21 7 17 17 17 8 25 25 25 14 14 13 13 21 21 24 24 23 23 23 23 24 24 24 24 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 7 13 17 26 27 11 18 9 22 14 15 29 30 13 36 37 38 2 13 11 14 3 22 10 35 6 22 6 22 9 35 9 35 3 18 3 18 8 14 8 14 19 28 19 28 20 31 20 31 2 7 2 7 4 29 30 4 29 30 4 29 30 20 32 20 32 19 33 19 33 18 33 18 33 1 23 1 23 6 10 6 10 9.0052 -168.9946 -37.0125 -157.4258 84.858 64.5909 -117.273 44.1069 -136.7392 20.8064 -49.3073 -169.6804 72.5632 -174.2668 62.7247 -178.7306 -60.0238 1.0991 179.0586 0.7693 178.907 -178.8061 2.0751 -1.3899 179.3929 179.0335 -0.2637 -0.5502 -179.8474 0.5543 179.799 -179.8651 -0.6204 2.0224 -176.065 178.7789 0.6915 74.0082 -104.0654 -102.6657 79.2607 -0.6776 179.8549 176.043 -3.4245 -178.0215 1.8005 0.0707 179.8927 -0.8867 -179.1155 177.3382 -0.8907 56.6517 174.2207 -64.8906 174.4265 -68.0045 52.8842 -63.9353 53.6337 174.5224 -0.0897 -179.8024 179.3734 -0.3392 -0.8559 179.8183 179.3241 -0.0018 0.8696 -179.8088 -179.419 -0.0974 1.3005 178.9789 -179.592 -1.9137 -0.5725 178.6933 -178.3493 0.9164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 653 A 628 A 1004 653 2397.3398957420 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 628 RedAO= T EigKep= 1.06D-06 NBF= 628 NBsUse= 626 1.00D-06 EigRej= 6.39D-07 NBFU= 626 Berny optimization. local minimum Step number 18 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00543 0.00788 0.01045 0.01408 0.01473 0.01758 0.01867 0.01895 0.01993 0.02021 0.02173 0.02241 0.02251 0.02254 0.02260 0.02265 0.02289 0.02308 0.02356 0.02444 0.02507 0.02677 0.02749 0.02807 0.02933 0.03484 0.04753 0.04986 0.05243 0.05298 0.05862 0.06510 0.06849 0.10203 0.10246 0.10806 0.11491 0.11613 0.12844 0.15705 0.15977 0.15992 0.16000 0.16006 0.16007 0.16031 0.16092 0.16140 0.20151 0.20785 0.21836 0.22029 0.22441 0.22738 0.23964 0.24314 0.24582 0.24853 0.24960 0.25012 0.25185 0.25204 0.25536 0.25964 0.26354 0.29044 0.30688 0.32301 0.34286 0.34538 0.34687 0.34768 0.34925 0.34986 0.35051 0.35108 0.35741 0.35761 0.35795 0.35813 0.35883 0.36743 0.39738 0.39956 0.40733 0.41758 0.42737 0.43447 0.45194 0.45761 0.46079 0.47150 0.47583 0.48054 0.48341 0.48694 0.51607 0.53302 0.54317 0.55367 0.56265 0.57793 0.59086 0.67695 0.70703 0.77971 0.92459 0.98108 -5.63710570e-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 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 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 2.54176 2.54623 2.74242 2.65786 2.57483 2.65020 2.72885 2.60863 2.72091 2.33464 2.43656 2.42865 2.56019 2.46250 2.63831 2.55055 1.92151 2.64210 2.81787 2.63877 2.61856 2.79314 2.84402 2.05652 2.06218 2.63324 2.04743 2.05805 2.06725 2.63459 2.04630 2.63518 2.04742 2.04762 2.58376 2.70488 2.04559 2.06419 2.05872 2.06417 2.00799 2.03478 2.00560 1.91980 2.05013 1.96821 2.03444 2.15795 2.04054 2.08422 2.10334 2.06516 2.11353 2.08882 2.06548 2.12747 2.15883 2.02734 2.09615 2.23385 2.00882 2.03993 1.89053 1.85306 1.89014 1.95619 1.94720 1.92282 2.10308 2.07828 2.10176 1.90305 1.84548 1.90109 1.95163 1.93542 1.92433 2.07757 2.08190 2.12370 2.09598 2.08941 2.09778 2.09701 2.08690 2.09925 2.06622 2.07002 2.14683 2.11685 2.04946 2.11473 2.12837 2.20357 1.95106 2.15989 2.09594 2.02732 1.92544 1.83343 1.92941 1.92215 1.92896 1.92242 0.16815 -2.93536 -0.66944 -2.77348 1.44506 1.11733 -2.08011 0.78235 -2.37426 0.37165 -0.88163 -2.98267 1.23262 -3.05698 1.08872 -3.12348 -1.05015 0.01166 3.11458 0.01046 3.10723 -3.10441 0.05291 -0.02733 3.12363 3.10657 -0.01566 -0.00132 -3.12354 0.01090 -3.13973 3.11799 -0.03264 0.00697 -3.07672 3.09756 0.01386 1.31833 -1.77676 -1.77083 1.41726 -0.01096 -3.14003 3.07931 -0.04975 -3.09016 0.05709 -0.00572 3.14153 -0.05405 3.12120 3.04444 -0.06350 1.01166 3.04612 -1.08150 3.05028 -1.19844 0.95712 -1.06718 0.96728 3.12284 0.00021 -3.13780 3.12910 -0.00891 -0.00546 -3.14046 3.13034 -0.00466 0.00818 -3.14005 -3.13701 -0.00205 0.02639 3.09560 -3.13096 -0.06175 -0.00965 3.11156 -3.08156 0.03965 -0.00001 -0.00000 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 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0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00021 -0.00010 0.00014 -0.00002 0.00003 -0.00030 -0.00031 -0.00003 -0.00012 0.00024 -0.00030 -0.00031 -0.00027 0.00020 0.00022 0.00022 0.00022 0.00003 -0.00008 -0.00003 -0.00009 -0.00012 -0.00003 -0.00013 -0.00013 -0.00012 -0.00032 0.00022 0.00002 0.00033 0.00033 -0.00002 -0.00002 0.00020 0.00021 0.00000 0.00001 0.00009 0.00015 0.00029 0.00035 0.00000 0.00005 -0.00019 -0.00015 -0.00001 -0.00001 -0.00001 -0.00001 -0.00044 -0.00035 -0.00050 -0.00041 0.00010 0.00011 0.00008 0.00016 0.00018 0.00015 0.00014 0.00015 0.00012 -0.00002 -0.00002 -0.00007 -0.00007 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00014 0.00010 0.00005 0.00000 -0.00010 0.00012 -0.00005 0.00017 2.54173 2.54618 2.74239 2.65780 2.57479 2.65027 2.72880 2.60858 2.72087 2.33462 2.43652 2.42861 2.56019 2.46249 2.63832 2.55055 1.92151 2.64216 2.81785 2.63876 2.61859 2.79321 2.84405 2.05651 2.06219 2.63322 2.04743 2.05805 2.06726 2.63457 2.04630 2.63519 2.04742 2.04762 2.58377 2.70491 2.04559 2.06419 2.05873 2.06418 2.00802 2.03489 2.00555 1.91980 2.05006 1.96818 2.03446 2.15794 2.04053 2.08422 2.10332 2.06515 2.11355 2.08896 2.06538 2.12744 2.15882 2.02731 2.09619 2.23389 2.00881 2.03990 1.89050 1.85306 1.89017 1.95634 1.94712 1.92276 2.10311 2.07825 2.10175 1.90299 1.84551 1.90112 1.95166 1.93545 1.92428 2.07760 2.08189 2.12368 2.09597 2.08942 2.09779 2.09701 2.08692 2.09924 2.06619 2.07007 2.14683 2.11686 2.04946 2.11471 2.12838 2.20355 1.95107 2.15989 2.09594 2.02732 1.92545 1.83343 1.92942 1.92215 1.92895 1.92241 0.16794 -2.93546 -0.66930 -2.77350 1.44509 1.11703 -2.08042 0.78232 -2.37438 0.37189 -0.88192 -2.98299 1.23234 -3.05677 1.08894 -3.12326 -1.04993 0.01168 3.11450 0.01043 3.10714 -3.10453 0.05288 -0.02746 3.12350 3.10645 -0.01598 -0.00109 -3.12353 0.01123 -3.13940 3.11797 -0.03266 0.00717 -3.07652 3.09756 0.01387 1.31841 -1.77661 -1.77054 1.41762 -0.01096 -3.13998 3.07912 -0.04990 -3.09017 0.05708 -0.00573 3.14152 -0.05449 3.12085 3.04394 -0.06391 1.01176 3.04624 -1.08142 3.05044 -1.19827 0.95726 -1.06705 0.96743 3.12296 0.00019 -3.13782 3.12903 -0.00898 -0.00547 -3.14046 3.13033 -0.00466 0.00821 -3.14003 -3.13699 -0.00204 0.02653 3.09570 -3.13091 -0.06175 -0.00975 3.11168 -3.08161 0.03982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.001522 0.000348 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.784977e-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 1 2 2 3 3 4 4 5 5 6 7 8 9 9 10 10 10 11 11 11 12 13 15 15 15 16 16 17 17 18 18 19 19 20 21 22 24 25 25 25 22 14 15 12 21 7 17 8 25 23 14 13 21 24 23 24 34 12 13 16 18 14 17 26 27 19 28 29 30 20 31 20 32 33 22 23 35 36 37 38 1.345 1.3474 1.4512 1.4065 1.3625 1.4024 1.444 1.3804 1.4398 1.2354 1.2894 1.2852 1.3548 1.3031 1.3961 1.3497 1.0168 1.3981 1.4912 1.3964 1.3857 1.4781 1.505 1.0883 1.0913 1.3934 1.0835 1.0891 1.0939 1.3942 1.0829 1.3945 1.0834 1.0836 1.3673 1.4314 1.0825 1.0923 1.0894 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 12 7 8 4 5 21 23 23 24 12 12 13 3 3 11 8 8 11 2 2 7 2 2 2 17 17 26 11 11 19 4 4 4 15 15 29 12 12 20 16 16 20 18 18 19 3 3 9 1 1 21 6 6 10 9 9 10 5 5 5 36 36 37 2 3 4 5 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 15 21 17 25 14 13 24 24 34 34 13 16 16 11 18 18 11 14 14 7 13 13 17 26 27 26 27 27 19 28 28 15 29 30 29 30 30 20 31 31 20 32 32 19 33 33 9 22 22 21 23 23 10 22 22 10 35 35 36 37 38 37 38 38 115.0491 116.5841 114.9126 109.9966 117.4637 112.7704 116.5646 123.6414 116.9141 119.4168 120.5125 118.325 121.0965 119.6808 118.3435 121.8952 123.6917 116.1583 120.1004 127.9903 115.0971 116.8794 108.3195 106.1726 108.2973 112.0815 111.5664 110.1696 120.4975 119.0766 120.4219 109.0367 105.7384 108.9246 111.82 110.8916 110.2563 119.0358 119.2841 121.6793 120.0911 119.7144 120.1942 120.1501 119.5708 120.278 118.386 118.6035 123.0046 121.2863 117.4251 121.1649 121.9468 126.2552 111.7875 123.7528 120.0885 116.1567 110.3195 105.0476 110.547 110.1314 110.5212 110.1464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 21 21 12 12 17 7 7 7 25 8 8 8 4 4 5 5 24 24 21 21 24 24 34 34 23 23 34 34 13 13 16 16 12 12 16 16 12 12 13 13 3 3 11 11 8 8 11 11 2 2 2 26 26 26 27 27 27 11 11 28 28 12 12 31 31 16 16 32 32 3 3 9 9 1 1 21 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 14 14 15 15 15 12 12 21 21 7 17 17 17 8 25 25 25 14 14 13 13 21 21 24 24 23 23 23 23 24 24 24 24 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 7 13 17 26 27 11 18 9 22 14 15 29 30 13 36 37 38 2 13 11 14 3 22 10 35 6 22 6 22 9 35 9 35 3 18 3 18 8 14 8 14 19 28 19 28 20 31 20 31 2 7 2 7 4 29 30 4 29 30 4 29 30 20 32 20 32 19 33 19 33 18 33 18 33 1 23 1 23 6 10 6 9.6341 -168.1836 -38.3558 -158.9086 82.7958 64.0182 -119.1818 44.8253 -136.0353 21.2941 -50.5134 -170.8945 70.6237 -175.1518 62.3788 -178.9623 -60.1693 0.6679 178.4523 0.5991 178.031 -177.8695 3.0314 -1.5661 178.9709 177.9931 -0.8973 -0.0755 -178.9659 0.6246 -179.8932 178.6474 -1.8703 0.3993 -176.2833 177.4769 0.7942 75.5345 -101.8011 -101.4611 81.2033 -0.6282 -179.9103 176.4315 -2.8506 -177.0529 3.2711 -0.3276 179.9965 -3.0966 178.8314 174.4337 -3.6382 57.9638 174.53 -61.9655 174.7682 -68.6657 54.8389 -61.1449 55.4212 178.9258 0.012 -179.7828 179.2844 -0.5104 -0.3129 -179.9351 179.355 -0.2672 0.4689 -179.9115 -179.7373 -0.1177 1.5121 177.3649 -179.3906 -3.5378 -0.553 178.2794 -176.5603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0447334799 PCM SMD-Coulomb. 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0.3023923 0.2120242 0.1998606 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= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 628 RedAO= T EigKep= 1.15D-06 NBF= 628 NBsUse= 626 1.00D-06 EigRej= 6.45D-07 NBFU= 626 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= 652 651 651 651 652 MxSgAt= 38 MxSgA2= 38. 1 -6.68208967e-01 1.86005533e+00 -1.23038003e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 9 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002161375 -0.009445692 -0.002424328 0.001761271 -0.010255795 -0.005672037 -0.000377490 -0.013064307 0.005714248 0.009183234 0.015633363 0.002166133 -0.014727324 -0.005077390 0.009081028 0.015543742 -0.010127496 -0.006623398 -0.012789065 0.005815053 0.010762312 0.013451552 -0.002731093 -0.010690918 -0.008632031 0.003323220 0.004975693 0.007133199 0.003891861 -0.001119577 -0.000432663 -0.001658199 -0.001484321 -0.007808916 0.005781660 -0.001124996 0.001035647 0.012102227 0.000951028 -0.007198943 -0.008485836 0.001072502 0.011913937 0.003273731 -0.003753447 -0.001322026 0.001859841 -0.004795001 0.008467347 -0.000857532 -0.011977699 -0.001029704 -0.001805131 0.004790341 -0.003530572 0.002651913 -0.002057813 -0.003540038 0.001986357 0.003377761 0.000777174 0.001075805 -0.000286856 0.006264314 0.001389782 0.000557674 -0.012591165 0.002710577 0.003493795 0.003114688 0.010673997 0.003558546 -0.000845161 -0.013040974 -0.001852358 -0.000709662 -0.000762408 -0.000876414 -0.001272421 0.000017312 0.002056220 0.000383092 -0.000218060 -0.001046856 0.000434232 0.000659334 0.001167444 -0.002259030 -0.000443175 0.001371242 0.001302550 -0.000583172 0.000460985 -0.001135768 0.000793554 -0.000519087 -0.000954733 0.000474787 0.000988970 0.002084744 -0.000727596 -0.000925695 0.000626609 0.001489713 0.000090205 0.001716129 0.001382243 0.001251505 -0.001823388 0.000434391 0.001166693 -0.000051987 0.001863129 -0.001823524 0.015633363 0.005720735 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1274.66871798545 -1274.66872252448 -0.000004539033 -1274.66872251252 0.000000011958 -1274.66872259074 -0.000000078217 -1274.66872259426 -0.000000003516 -1274.66872259553 -0.000000001276 -1274.66872259534 0.000000000189 -1274.66872259569 -0.000000000350 -1274.66872259555 0.000000000143 -1274.66872259546 0.000000000093 -1274.66872260 10 1.269867793629e+03 -7.747852656102e+03 2.822157291869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323755792 LenY= 11323328730 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) PT67405.300S Wed May 4 15:58:56 2022 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 F O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.171714 0.026317 -0.017671 0.198692 0.219925 -0.465219 -0.466128 -0.358552 -0.107841 -0.209614 1.354989 -1.270026 0.168236 -0.703778 -0.138485 -0.120667 -0.259298 0.128129 -0.155732 -0.209347 0.200714 -0.205011 0.118868 0.060747 -0.257469 0.199375 0.213388 0.168353 0.206397 0.197667 0.168963 0.169434 0.173585 0.400754 0.204544 0.171903 0.187041 0.178534 -0.00000 -24.71588 -19.19089 -19.18642 -19.18466 -19.18145 -19.11851 -14.39677 -14.38765 -14.37252 -14.34119 -10.31036 -10.30443 -10.28958 -10.28252 -10.27995 -10.25502 -10.24494 -10.23457 -10.22922 -10.21424 -10.20773 -10.19000 -10.18703 -10.18647 -10.18275 -1.25559 -1.12826 -1.11805 -1.11313 -1.07650 -1.07230 -1.01560 -0.93110 -0.91962 -0.87959 -0.87188 -0.81730 -0.77745 -0.76513 -0.75938 -0.72670 -0.70119 -0.69215 -0.68115 -0.64594 -0.62575 -0.60709 -0.60201 -0.59432 -0.57246 -0.56067 -0.55017 -0.54244 -0.53533 -0.52554 -0.52007 -0.49599 -0.49479 -0.48898 -0.47745 -0.47509 -0.46959 -0.46500 -0.46006 -0.44931 -0.44824 -0.43759 -0.43468 -0.43032 -0.42031 -0.41547 -0.40830 -0.39657 -0.38702 -0.38652 -0.37749 -0.36752 -0.36164 -0.35619 -0.34019 -0.32418 -0.31700 -0.30514 -0.30189 -0.30093 -0.28619 -0.27022 -0.26210 -0.25670 -0.24779 -0.06866 -0.05738 -0.03398 -0.02878 -0.02077 0.00170 0.01149 0.01256 0.01856 0.02330 0.03015 0.03357 0.03556 0.04033 0.04212 0.04628 0.04998 0.05601 0.05794 0.06010 0.06274 0.06961 0.07340 0.07992 0.08420 0.08475 0.08533 0.08746 0.09456 0.09661 0.10153 0.10480 0.10795 0.11098 0.11541 0.11879 0.12005 0.12381 0.12566 0.13087 0.13287 0.13536 0.13589 0.14360 0.14571 0.15031 0.15720 0.15819 0.16409 0.16552 0.16773 0.16836 0.17329 0.17800 0.17913 0.18131 0.18256 0.18660 0.18957 0.19296 0.19364 0.19697 0.19908 0.20496 0.20676 0.20815 0.21235 0.21495 0.21694 0.21957 0.22275 0.22522 0.22644 0.22771 0.23008 0.23221 0.23525 0.23934 0.24563 0.24762 0.24989 0.25582 0.25738 0.26026 0.26129 0.26902 0.27289 0.27739 0.28184 0.28497 0.28596 0.28944 0.29463 0.29683 0.30116 0.30174 0.30459 0.30774 0.31436 0.31776 0.32009 0.32121 0.32474 0.32710 0.32971 0.33149 0.33678 0.33804 0.34311 0.34553 0.35058 0.35301 0.35972 0.36147 0.36408 0.36888 0.37083 0.37831 0.38055 0.38475 0.38766 0.39358 0.39608 0.41027 0.41168 0.41772 0.42378 0.42646 0.43001 0.43339 0.44147 0.44342 0.44821 0.46030 0.46810 0.47120 0.47859 0.48626 0.48881 0.50336 0.50359 0.51088 0.52089 0.52942 0.53463 0.54531 0.54906 0.55390 0.55631 0.56247 0.56636 0.56743 0.57316 0.57630 0.58260 0.59129 0.59853 0.60925 0.61391 0.61837 0.62923 0.63705 0.64443 0.64771 0.66064 0.66349 0.66607 0.67793 0.68385 0.69156 0.69271 0.69517 0.70295 0.70679 0.71144 0.71633 0.72191 0.72591 0.73215 0.73448 0.74088 0.74357 0.75204 0.76053 0.76601 0.76937 0.77475 0.78167 0.79003 0.81147 0.81767 0.82915 0.83305 0.83421 0.83933 0.84682 0.84970 0.85820 0.86311 0.87251 0.87475 0.88485 0.90283 0.90421 0.91183 0.91476 0.92426 0.93261 0.93960 0.94628 0.95599 0.96760 0.97605 0.98377 0.98977 1.00428 1.01337 1.01816 1.03416 1.04485 1.04995 1.05593 1.05934 1.06907 1.07200 1.07524 1.08140 1.09463 1.09524 1.09883 1.10586 1.10920 1.12137 1.13442 1.14277 1.14585 1.16060 1.16529 1.17393 1.18001 1.18204 1.18998 1.20375 1.20899 1.22123 1.22724 1.23270 1.24292 1.25650 1.26170 1.27657 1.29135 1.31072 1.31815 1.32671 1.33612 1.34283 1.36450 1.37303 1.39781 1.41375 1.41713 1.43046 1.43387 1.44065 1.44953 1.45904 1.46671 1.47680 1.49123 1.49643 1.51141 1.51765 1.52563 1.53476 1.54024 1.55339 1.55925 1.56283 1.56991 1.57453 1.58026 1.58410 1.58738 1.59657 1.60282 1.62051 1.62116 1.62965 1.63984 1.64372 1.65777 1.66563 1.67357 1.67561 1.68197 1.68977 1.69583 1.70193 1.70640 1.71522 1.71945 1.73780 1.74324 1.75194 1.75334 1.76642 1.77021 1.78252 1.79235 1.79894 1.80172 1.82076 1.84836 1.85519 1.85881 1.87020 1.87753 1.88766 1.90024 1.90874 1.91516 1.92847 1.93116 1.93751 1.94083 1.94482 1.96590 1.97530 1.97758 1.98773 1.99114 2.00049 2.01333 2.02667 2.03032 2.03905 2.05035 2.07365 2.08810 2.09184 2.10303 2.12420 2.14278 2.15236 2.16129 2.17086 2.18711 2.21137 2.22782 2.23030 2.23816 2.23952 2.25545 2.27881 2.28396 2.29888 2.31237 2.32904 2.33715 2.37027 2.38186 2.41081 2.42510 2.43732 2.43935 2.44220 2.45744 2.48552 2.49353 2.50558 2.51189 2.51524 2.52258 2.54543 2.58050 2.59295 2.60506 2.61413 2.63184 2.63960 2.64899 2.66212 2.67676 2.68813 2.70543 2.71013 2.72448 2.73669 2.75128 2.76196 2.77372 2.77566 2.78812 2.78990 2.80387 2.80704 2.81054 2.81917 2.82509 2.83251 2.84313 2.84874 2.85260 2.85725 2.87200 2.88153 2.89483 2.90356 2.92195 2.92794 2.93548 2.95392 2.96564 2.98371 2.99917 3.00611 3.01647 3.02789 3.03459 3.04421 3.05830 3.08915 3.09999 3.12673 3.13103 3.13774 3.15559 3.15955 3.16523 3.19618 3.20042 3.21922 3.24246 3.25576 3.29321 3.30035 3.32489 3.33289 3.33679 3.35509 3.37696 3.38118 3.41213 3.42085 3.45152 3.47211 3.51242 3.53409 3.55279 3.59113 3.61106 3.62738 3.65529 3.67152 3.75290 3.76162 3.78631 3.79797 3.81872 3.82783 3.83190 3.84373 3.87413 3.88654 3.89304 3.95370 3.98303 3.99765 3.99860 4.02293 4.03358 4.03707 4.04684 4.05271 4.10078 4.11643 4.13377 4.15960 4.17537 4.23777 4.26567 4.31422 4.36992 4.39929 4.49334 4.67526 4.76039 4.78814 4.80451 4.84198 4.91666 5.04455 5.08268 5.08923 5.09206 5.18159 5.22206 5.31405 5.36833 5.45289 5.46034 5.47567 5.67094 5.76957 5.80220 5.82247 5.89474 6.37894 6.46753 6.79335 23.60779 23.66023 23.83508 23.87167 23.89304 23.90382 23.92435 23.93270 23.94096 23.95658 23.99979 24.04546 24.08233 24.10260 24.18743 35.57915 35.59012 35.60734 35.67438 49.91212 49.92397 49.95573 49.97545 50.03302 66.81940 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 F O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.172933 0.024341 -0.042228 0.142923 0.166542 -0.462917 -0.414469 -0.331402 -0.114748 -0.183979 1.314160 -1.298928 0.247684 -0.680172 -0.140696 -0.179409 -0.244622 0.146315 -0.139910 -0.222331 0.248178 -0.187713 0.071795 0.030941 -0.254315 0.204082 0.217500 0.171467 0.210028 0.201092 0.172192 0.172236 0.176391 0.399938 0.210558 0.173033 0.189539 0.179838 -0.00000 -7.62787328e-01 2.03826878e+00 -9.94117863e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9388 5.1808 -2.5268 6.0814 -118.5791 -146.1061 -126.3639 -19.9124 10.6588 9.3979 11.7706 -15.7564 3.9858 -19.9124 10.6588 9.3979 -10.5561 23.8452 11.3884 17.5695 100.2899 -55.1718 -23.7854 -27.0581 39.0076 -34.3608 -3973.2072 -2304.7987 -1887.9846 -261.9965 -14.4201 -159.7324 62.5922 165.7102 -81.8740 -1044.6280 -816.8392 -670.9375 41.9476 4.6124 -78.7633 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1274.6687226 3.457E-9 1.302E-5 4.943071,-10.3073583,5.3642873,18.5976268,-3.5275984,2.0111333 C01 [X(C15H13F1N4O5)] 0.5005804 2.2654787 -0.584534 0.000004695 0.000008486 0.000003926 0.000005342 0.000006588 -0.000008206 0.000009843 0.000042592 0.000003411 0.000019747 -0.000005773 -0.000013556 0.000023014 0.000011845 0.000001071 0.000001405 -0.000002131 -0.000006217 -0.000028502 -0.000019357 0.000001450 -0.000021363 -0.000005551 -0.000000424 0.000000672 -0.000001440 0.000008728 0.000014962 0.000004548 0.000015954 -0.000008966 0.000023240 -0.000032379 0.000033509 -0.000036102 0.000020336 -0.000024610 -0.000023584 0.000013290 0.000032441 0.000018055 -0.000016585 -0.000018942 -0.000022978 -0.000010056 0.000000431 -0.000005071 0.000015244 -0.000017168 0.000010934 0.000018541 -0.000001604 0.000004534 0.000006081 -0.000002863 0.000000261 -0.000003398 0.000003953 -0.000001199 0.000014206 -0.000035016 -0.000010542 -0.000004175 0.000003573 -0.000024094 -0.000005750 0.000006209 0.000000346 -0.000011835 -0.000003271 0.000007748 -0.000008007 -0.000001507 0.000021199 0.000009097 -0.000000060 -0.000010882 0.000006581 0.000004632 0.000000814 -0.000000366 0.000000063 -0.000001685 -0.000000758 -0.000005352 -0.000000333 -0.000012862 -0.000004168 0.000001457 -0.000008748 0.000004230 0.000002682 0.000004566 0.000000306 0.000002905 0.000004572 0.000002004 0.000003371 0.000004732 0.000003130 -0.000000568 -0.000010853 0.000003073 0.000002991 -0.000009636 0.000001152 -0.000003145 0.000005880 -0.000003326 0.000002413 0.000005908 -0.000001665 -0.000002576 0.000000236 335.18270319999976 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;8;9;10;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1744,-2.3866,.9407;1.1334,-.057,-2.2723;-.8136,-.7314,1.7771;1.2542,2.6402,-1.6458;-1.9169,-2.2132,-.8524;3.7254,-1.3123,.6034;.1947,1.8367,-1.2001;-.8812,-1.4819,-1.3984;.68,1.0546,1.94;2.9141,.7148,1.3338;-1.9129,.3267,-.1077;-1.8498,.0701,1.2652;-.8957,-.2498,-1.0332;.2083,.5928,-1.5391;2.3441,.6965,-2.5416;-2.9833,1.0813,-.5922;1.9624,2.1299,-2.7962;-2.8213,.5278,2.141;-3.9669,1.5517,.2755;-3.8886,1.2713,1.6392;.4534,-.248,1.6444;1.4405,-1.1019,1.237;2.7788,-.6402,1.0258;1.8949,1.4902,1.7598;-1.7796,-3.6019,-1.2071;2.8013,.2338,-3.414;3.0042,.6046,-1.6775;-3.0449,1.2862,-1.6543;2.8377,2.7676,-2.911;1.3165,2.2113,-3.6753;-2.7304,.3043,3.1966;-4.7938,2.1331,-.1147;-4.6525,1.6344,2.3164;3.8326,1.1286,1.1959;2.1356,2.526,1.9622;-.8533,-4.0088,-.7953;-2.6394,-4.0956,-.7554;-1.8026,-3.7246,-2.2923; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization fluoxastrobin_E CONF23 water EM64L-G16RevC.01 108 C1[X(C15H13FN4O5)] 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 0 335.18270319999976 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;8;9;10;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1744,-2.3866,.9407;1.1334,-.057,-2.2723;-.8136,-.7314,1.7771;1.2542,2.6402,-1.6458;-1.9169,-2.2132,-.8524;3.7254,-1.3123,.6034;.1947,1.8367,-1.2001;-.8812,-1.4819,-1.3984;.68,1.0546,1.94;2.9141,.7148,1.3338;-1.9129,.3267,-.1077;-1.8498,.0701,1.2652;-.8957,-.2498,-1.0332;.2083,.5928,-1.5391;2.3441,.6965,-2.5416;-2.9833,1.0813,-.5922;1.9624,2.1299,-2.7962;-2.8213,.5278,2.141;-3.9669,1.5517,.2755;-3.8886,1.2713,1.6392;.4534,-.248,1.6444;1.4405,-1.1019,1.237;2.7788,-.6402,1.0258;1.8949,1.4902,1.7598;-1.7796,-3.6019,-1.2071;2.8013,.2338,-3.414;3.0042,.6046,-1.6775;-3.0449,1.2862,-1.6543;2.8377,2.7676,-2.911;1.3165,2.2113,-3.6753;-2.7304,.3043,3.1966;-4.7938,2.1331,-.1147;-4.6525,1.6344,2.3164;3.8326,1.1286,1.1959;2.1356,2.526,1.9622;-.8533,-4.0088,-.7953;-2.6394,-4.0956,-.7554;-1.8026,-3.7246,-2.2923; Optimization fluoxastrobin_E CONF23 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 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_E/water/CONF23/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 1 2 2 3 3 4 4 5 5 6 7 8 9 9 10 10 10 11 11 11 12 13 15 15 15 16 16 17 17 18 18 19 19 20 21 22 24 25 25 25 22 14 15 12 21 7 17 8 25 23 14 13 21 24 23 24 34 12 13 16 18 14 17 26 27 19 28 29 30 20 31 20 32 33 22 23 35 36 37 38 1.345 1.3474 1.4512 1.4065 1.3625 1.4024 1.444 1.3804 1.4398 1.2354 1.2894 1.2852 1.3548 1.3031 1.3961 1.3497 1.0168 1.3981 1.4912 1.3964 1.3857 1.4781 1.505 1.0883 1.0913 1.3934 1.0835 1.0891 1.0939 1.3942 1.0829 1.3945 1.0834 1.0836 1.3673 1.4314 1.0825 1.0923 1.0894 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 12 7 8 4 5 21 23 23 24 12 12 13 3 3 11 8 8 11 2 2 7 2 2 2 17 17 26 11 11 19 4 4 4 15 15 29 12 12 20 16 16 20 18 18 19 3 3 9 1 1 21 6 6 10 9 9 10 5 5 5 36 36 37 2 3 4 5 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 15 21 17 25 14 13 24 24 34 34 13 16 16 11 18 18 11 14 14 7 13 13 17 26 27 26 27 27 19 28 28 15 29 30 29 30 30 20 31 31 20 32 32 19 33 33 9 22 22 21 23 23 10 22 22 10 35 35 36 37 38 37 38 38 115.0491 116.5841 114.9126 109.9966 117.4637 112.7704 116.5646 123.6414 116.9141 119.4168 120.5125 118.325 121.0965 119.6808 118.3435 121.8952 123.6917 116.1583 120.1004 127.9903 115.0971 116.8794 108.3195 106.1726 108.2973 112.0815 111.5664 110.1696 120.4975 119.0766 120.4219 109.0367 105.7384 108.9246 111.82 110.8916 110.2563 119.0358 119.2841 121.6793 120.0911 119.7144 120.1942 120.1501 119.5708 120.278 118.386 118.6035 123.0046 121.2863 117.4251 121.1649 121.9468 126.2552 111.7875 123.7528 120.0885 116.1567 110.3195 105.0476 110.547 110.1314 110.5212 110.1464 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 14 14 14 21 21 12 12 17 7 7 7 25 8 8 8 4 4 5 5 24 24 21 21 24 24 34 34 23 23 34 34 13 13 16 16 12 12 16 16 12 12 13 13 3 3 11 11 8 8 11 11 2 2 2 26 26 26 27 27 27 11 11 28 28 12 12 31 31 16 16 32 32 3 3 9 9 1 1 21 21 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 14 14 15 15 15 12 12 21 21 7 17 17 17 8 25 25 25 14 14 13 13 21 21 24 24 23 23 23 23 24 24 24 24 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 7 13 17 26 27 11 18 9 22 14 15 29 30 13 36 37 38 2 13 11 14 3 22 10 35 6 22 6 22 9 35 9 35 3 18 3 18 8 14 8 14 19 28 19 28 20 31 20 31 2 7 2 7 4 29 30 4 29 30 4 29 30 20 32 20 32 19 33 19 33 18 33 18 33 1 23 1 23 6 10 6 10 9.6341 -168.1836 -38.3558 -158.9086 82.7958 64.0182 -119.1818 44.8253 -136.0353 21.2941 -50.5134 -170.8945 70.6237 -175.1518 62.3788 -178.9623 -60.1693 0.6679 178.4523 0.5991 178.031 -177.8695 3.0314 -1.5661 178.9709 177.9931 -0.8973 -0.0755 -178.9659 0.6246 -179.8932 178.6474 -1.8703 0.3993 -176.2833 177.4769 0.7942 75.5345 -101.8011 -101.4611 81.2033 -0.6282 -179.9103 176.4315 -2.8506 -177.0529 3.2711 -0.3276 179.9965 -3.0966 178.8314 174.4337 -3.6382 57.9638 174.53 -61.9655 174.7682 -68.6657 54.8389 -61.1449 55.4212 178.9258 0.012 -179.7828 179.2844 -0.5104 -0.3129 -179.9351 179.355 -0.2672 0.4689 -179.9115 -179.7373 -0.1177 1.5121 177.3649 -179.3906 -3.5378 -0.553 178.2794 -176.5603 2.272 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00356 0.00410 0.00685 0.00773 0.00965 0.01020 0.01169 0.01228 0.01703 0.01765 0.01783 0.01797 0.01919 0.02129 0.02212 0.02346 0.02454 0.02499 0.02808 0.02821 0.02904 0.03012 0.03685 0.03991 0.04042 0.04359 0.04491 0.04562 0.05113 0.05792 0.06325 0.06904 0.08234 0.08316 0.08424 0.08473 0.09508 0.10117 0.10661 0.11230 0.11289 0.11294 0.12125 0.12259 0.12774 0.13482 0.16077 0.17313 0.17424 0.17776 0.18417 0.18591 0.18981 0.19256 0.19472 0.19651 0.20618 0.20729 0.20858 0.22099 0.22418 0.22839 0.23266 0.24370 0.24901 0.25518 0.27081 0.27447 0.27736 0.28562 0.29119 0.31260 0.32202 0.33128 0.33473 0.33574 0.34001 0.34246 0.34267 0.34555 0.34802 0.35171 0.35358 0.35833 0.35962 0.36029 0.36192 0.36350 0.36589 0.38349 0.39261 0.39873 0.40859 0.41062 0.41985 0.43821 0.44781 0.45853 0.46733 0.46916 0.48351 0.50867 0.53019 0.58699 0.58892 0.71424 0.71461 1.03688 Angle between quadratic step and forces= 70.57 degrees. 1 2 0.00046131 0.00000011 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.54176 2.54623 2.74242 2.65786 2.57483 2.65020 2.72885 2.60863 2.72091 2.33464 2.43656 2.42865 2.56019 2.46250 2.63831 2.55055 1.92151 2.64210 2.81787 2.63877 2.61856 2.79314 2.84402 2.05652 2.06218 2.63324 2.04743 2.05805 2.06725 2.63459 2.04630 2.63518 2.04742 2.04762 2.58376 2.70488 2.04559 2.06419 2.05872 2.06417 2.00799 2.03478 2.00560 1.91980 2.05013 1.96821 2.03444 2.15795 2.04054 2.08422 2.10334 2.06516 2.11353 2.08882 2.06548 2.12747 2.15883 2.02734 2.09615 2.23385 2.00882 2.03993 1.89053 1.85306 1.89014 1.95619 1.94720 1.92282 2.10308 2.07828 2.10176 1.90305 1.84548 1.90109 1.95163 1.93542 1.92433 2.07757 2.08190 2.12370 2.09598 2.08941 2.09778 2.09701 2.08690 2.09925 2.06622 2.07002 2.14683 2.11685 2.04946 2.11473 2.12837 2.20357 1.95106 2.15989 2.09594 2.02732 1.92544 1.83343 1.92941 1.92215 1.92896 1.92242 0.16815 -2.93536 -0.66944 -2.77348 1.44506 1.11733 -2.08011 0.78235 -2.37426 0.37165 -0.88163 -2.98267 1.23262 -3.05698 1.08872 -3.12348 -1.05015 0.01166 3.11458 0.01046 3.10723 -3.10441 0.05291 -0.02733 3.12363 3.10657 -0.01566 -0.00132 -3.12354 0.01090 -3.13973 3.11799 -0.03264 0.00697 -3.07672 3.09756 0.01386 1.31833 -1.77676 -1.77083 1.41726 -0.01096 -3.14003 3.07931 -0.04975 -3.09016 0.05709 -0.00572 3.14153 -0.05405 3.12120 3.04444 -0.06350 1.01166 3.04612 -1.08150 3.05028 -1.19844 0.95712 -1.06718 0.96728 3.12284 0.00021 -3.13780 3.12910 -0.00891 -0.00546 -3.14046 3.13034 -0.00466 0.00818 -3.14005 -3.13701 -0.00205 0.02639 3.09560 -3.13096 -0.06175 -0.00965 3.11156 -3.08156 0.03965 -0.00001 -0.00000 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 -0.00018 -0.00011 -0.00025 -0.00030 -0.00007 -0.00017 0.00021 -0.00025 -0.00029 -0.00023 0.00020 0.00071 0.00072 0.00072 -0.00006 -0.00008 -0.00004 -0.00009 -0.00014 -0.00004 -0.00019 -0.00017 -0.00028 -0.00032 0.00027 0.00023 0.00039 0.00037 -0.00017 -0.00019 0.00018 0.00024 -0.00011 -0.00006 0.00010 0.00015 0.00040 0.00045 0.00005 0.00008 -0.00025 -0.00021 0.00008 0.00005 0.00003 -0.00000 -0.00051 -0.00049 -0.00055 -0.00053 0.00015 0.00019 0.00012 0.00023 0.00027 0.00020 0.00018 0.00022 0.00015 -0.00003 -0.00004 -0.00006 -0.00007 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00002 0.00003 0.00018 0.00018 0.00008 0.00008 0.00005 0.00009 0.00005 0.00010 -0.00002 -0.00002 -0.00006 -0.00009 -0.00011 0.00009 -0.00007 -0.00011 -0.00006 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00003 0.00002 0.00000 0.00008 0.00000 -0.00002 0.00002 0.00006 0.00006 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00018 -0.00005 0.00001 -0.00008 -0.00003 0.00002 -0.00002 -0.00002 0.00002 -0.00005 -0.00001 0.00004 0.00012 -0.00008 -0.00004 -0.00004 -0.00004 0.00008 0.00005 0.00000 -0.00006 -0.00005 0.00001 0.00005 0.00017 -0.00010 -0.00008 0.00003 -0.00004 0.00001 -0.00005 0.00004 0.00004 0.00004 0.00002 -0.00008 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 -0.00018 -0.00011 -0.00025 -0.00030 -0.00007 -0.00017 0.00021 -0.00025 -0.00029 -0.00023 0.00020 0.00071 0.00072 0.00072 -0.00006 -0.00008 -0.00004 -0.00009 -0.00014 -0.00004 -0.00019 -0.00017 -0.00028 -0.00032 0.00027 0.00023 0.00039 0.00037 -0.00017 -0.00019 0.00018 0.00024 -0.00011 -0.00006 0.00010 0.00015 0.00040 0.00045 0.00005 0.00008 -0.00025 -0.00021 0.00008 0.00005 0.00003 -0.00000 -0.00051 -0.00049 -0.00055 -0.00053 0.00015 0.00019 0.00012 0.00023 0.00027 0.00020 0.00018 0.00022 0.00015 -0.00003 -0.00004 -0.00006 -0.00007 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00002 0.00003 0.00018 0.00018 0.00008 0.00008 0.00005 0.00009 0.00005 0.00010 2.54174 2.54620 2.74236 2.65777 2.57472 2.65030 2.72878 2.60852 2.72085 2.33464 2.43653 2.42862 2.56021 2.46250 2.63834 2.55057 1.92151 2.64218 2.81787 2.63874 2.61859 2.79320 2.84408 2.05651 2.06220 2.63324 2.04744 2.05805 2.06727 2.63458 2.04631 2.63520 2.04742 2.04763 2.58380 2.70490 2.04559 2.06421 2.05873 2.06418 2.00798 2.03495 2.00555 1.91981 2.05005 1.96819 2.03446 2.15793 2.04051 2.08424 2.10329 2.06515 2.11358 2.08894 2.06540 2.12744 2.15878 2.02731 2.09623 2.23390 2.00883 2.03987 1.89049 1.85307 1.89019 1.95636 1.94710 1.92274 2.10311 2.07824 2.10177 1.90300 1.84552 1.90113 1.95166 1.93545 1.92425 2.07760 2.08188 2.12369 2.09597 2.08941 2.09779 2.09701 2.08692 2.09924 2.06620 2.07005 2.14682 2.11685 2.04946 2.11472 2.12837 2.20356 1.95108 2.15989 2.09595 2.02731 1.92545 1.83342 1.92943 1.92216 1.92894 1.92241 0.16811 -2.93537 -0.66943 -2.77366 1.44495 1.11708 -2.08041 0.78228 -2.37443 0.37187 -0.88188 -2.98296 1.23238 -3.05677 1.08943 -3.12276 -1.04943 0.01160 3.11450 0.01041 3.10714 -3.10455 0.05287 -0.02752 3.12346 3.10629 -0.01598 -0.00105 -3.12331 0.01129 -3.13935 3.11782 -0.03283 0.00715 -3.07649 3.09744 0.01381 1.31842 -1.77662 -1.77043 1.41771 -0.01091 -3.13994 3.07907 -0.04997 -3.09007 0.05714 -0.00568 3.14153 -0.05455 3.12071 3.04389 -0.06403 1.01181 3.04631 -1.08138 3.05051 -1.19817 0.95732 -1.06700 0.96750 3.12299 0.00018 -3.13784 3.12905 -0.00898 -0.00547 -3.14048 3.13037 -0.00464 0.00819 -3.14003 -3.13699 -0.00203 0.02658 3.09578 -3.13088 -0.06167 -0.00960 3.11166 -3.08151 0.03975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.001545 0.000461 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.145618e-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 1 2 2 3 3 4 4 5 5 6 7 8 9 9 10 10 10 11 11 11 12 13 15 15 15 16 16 17 17 18 18 19 19 20 21 22 24 25 25 25 22 14 15 12 21 7 17 8 25 23 14 13 21 24 23 24 34 12 13 16 18 14 17 26 27 19 28 29 30 20 31 20 32 33 22 23 35 36 37 38 1.345 1.3474 1.4512 1.4065 1.3625 1.4024 1.444 1.3804 1.4398 1.2354 1.2894 1.2852 1.3548 1.3031 1.3961 1.3497 1.0168 1.3981 1.4912 1.3964 1.3857 1.4781 1.505 1.0883 1.0913 1.3934 1.0835 1.0891 1.0939 1.3942 1.0829 1.3945 1.0834 1.0836 1.3673 1.4314 1.0825 1.0923 1.0894 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 12 7 8 4 5 21 23 23 24 12 12 13 3 3 11 8 8 11 2 2 7 2 2 2 17 17 26 11 11 19 4 4 4 15 15 29 12 12 20 16 16 20 18 18 19 3 3 9 1 1 21 6 6 10 9 9 10 5 5 5 36 36 37 2 3 4 5 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 15 21 17 25 14 13 24 24 34 34 13 16 16 11 18 18 11 14 14 7 13 13 17 26 27 26 27 27 19 28 28 15 29 30 29 30 30 20 31 31 20 32 32 19 33 33 9 22 22 21 23 23 10 22 22 10 35 35 36 37 38 37 38 38 115.0491 116.5841 114.9126 109.9966 117.4637 112.7704 116.5646 123.6414 116.9141 119.4168 120.5125 118.325 121.0965 119.6808 118.3435 121.8952 123.6917 116.1583 120.1004 127.9903 115.0971 116.8794 108.3195 106.1726 108.2973 112.0815 111.5664 110.1696 120.4975 119.0766 120.4219 109.0367 105.7384 108.9246 111.82 110.8916 110.2563 119.0358 119.2841 121.6793 120.0911 119.7144 120.1942 120.1501 119.5708 120.278 118.386 118.6035 123.0046 121.2863 117.4251 121.1649 121.9468 126.2552 111.7875 123.7528 120.0885 116.1567 110.3195 105.0476 110.547 110.1314 110.5212 110.1464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 14 21 21 12 12 17 7 7 7 25 8 8 8 4 4 5 5 24 24 21 21 24 24 34 34 23 23 34 34 13 13 16 16 12 12 16 16 12 12 13 13 3 3 11 11 8 8 11 11 2 2 2 26 26 26 27 27 27 11 11 28 28 12 12 31 31 16 16 32 32 3 3 9 9 1 1 21 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 14 14 15 15 15 12 12 21 21 7 17 17 17 8 25 25 25 14 14 13 13 21 21 24 24 23 23 23 23 24 24 24 24 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 7 13 17 26 27 11 18 9 22 14 15 29 30 13 36 37 38 2 13 11 14 3 22 10 35 6 22 6 22 9 35 9 35 3 18 3 18 8 14 8 14 19 28 19 28 20 31 20 31 2 7 2 7 4 29 30 4 29 30 4 29 30 20 32 20 32 19 33 19 33 18 33 18 33 1 23 1 23 6 10 6 9.6341 -168.1836 -38.3558 -158.9086 82.7958 64.0182 -119.1818 44.8253 -136.0353 21.2941 -50.5134 -170.8945 70.6237 -175.1518 62.3788 -178.9623 -60.1693 0.6679 178.4523 0.5991 178.031 -177.8695 3.0314 -1.5661 178.9709 177.9931 -0.8973 -0.0755 -178.9659 0.6246 -179.8932 178.6474 -1.8703 0.3993 -176.2833 177.4769 0.7942 75.5345 -101.8011 -101.4611 81.2033 -0.6282 -179.9103 176.4315 -2.8506 -177.0529 3.2711 -0.3276 179.9965 -3.0966 178.8314 174.4337 -3.6382 57.9638 174.53 -61.9655 174.7682 -68.6657 54.8389 -61.1449 55.4212 178.9258 0.012 -179.7828 179.2844 -0.5104 -0.3129 -179.9351 179.355 -0.2672 0.4689 -179.9115 -179.7373 -0.1177 1.5121 177.3649 -179.3906 -3.5378 -0.553 178.2794 -176.5603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 653 A 628 A 628 1004 653 90 90 2381.1903503757 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448540464 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.968871 0.000000 2.718659 4.543389 0.000000 5.653761 2.771561 5.230613 0.000000 3.577880 3.996222 3.213602 5.851585 0.000000 2.788523 4.069856 4.724127 5.175688 5.896350 0.000000 4.835244 2.369955 4.059003 1.402427 4.580591 5.063127 0.000000 3.242736 2.617781 3.263664 4.648978 1.380429 5.025653 3.494325 0.000000 3.617295 4.379970 2.333915 3.962564 5.021982 4.082033 3.272285 4.473980 0.000000 3.577740 4.095182 4.022915 3.916726 6.057404 2.302352 3.882693 5.166785 2.339688 0.000000 4.241735 3.756605 2.424961 4.212861 2.646871 5.914582 2.813393 2.449774 3.383208 5.052594 0.000000 3.909787 4.629193 1.406480 4.971372 3.114869 5.782074 3.657725 3.231399 2.797278 4.807889 1.398141 0.000000 3.570318 2.385292 2.852386 3.653685 2.220491 5.016154 2.360168 1.285184 3.608906 4.587816 1.491154 2.509064 0.000000 3.994922 1.347404 3.714091 2.301555 3.586324 4.537586 1.289370 2.347603 3.541172 3.948444 2.572726 3.517559 1.478063 0.000000 4.795842 1.451226 5.537171 2.401664 5.429183 3.979208 2.778406 4.056484 4.793930 3.917142 4.917524 5.698508 3.696877 2.361643 0.000000 5.626899 4.589651 3.688752 4.636415 3.472553 7.222540 3.322565 3.411531 4.453388 6.214774 1.396376 2.399441 2.514807 3.364696 5.685826 0.000000 5.914711 2.396671 6.066909 1.444045 6.139216 5.149134 2.399627 4.804697 5.023154 4.468228 5.049453 5.938924 4.115799 2.649504 1.504990 5.515129 0.000000 5.089155 5.954640 2.397676 5.950748 4.158293 6.972027 4.687442 4.508884 3.546405 5.794943 2.433561 1.385684 3.793125 4.767102 6.973915 2.793380 7.058726 0.000000 6.510439 5.923810 4.172664 5.668844 4.432779 8.214743 4.424597 4.639646 4.961045 7.012090 2.422094 2.767128 3.793475 4.652340 6.963863 1.393449 6.702663 2.416858 0.000000 6.284996 6.502560 3.672231 6.254039 4.715623 8.106805 5.005399 5.084395 4.583612 6.832250 2.801272 2.395642 4.290972 5.229319 7.526931 2.415524 7.392106 1.394163 1.394479 0.000000 2.364031 3.979850 1.362542 4.450685 3.964181 3.594783 3.536190 3.544396 1.354794 2.660577 2.999936 2.355826 2.998279 3.301786 4.689277 4.310500 5.258354 3.401760 4.965124 4.600108 0.000000 1.345044 3.674405 2.347277 4.727435 4.107675 2.380474 4.015897 3.532763 2.392254 2.341245 3.885142 3.492932 3.367143 3.478091 4.281191 5.261379 5.194558 4.651409 6.099706 5.847433 1.367268 0.000000 2.373063 3.731552 3.671192 4.496941 5.296373 1.235438 4.215143 4.470003 2.848276 1.396133 4.922518 4.688894 4.230056 3.834862 3.834285 6.227554 4.790297 5.828223 7.132433 6.962983 2.437986 1.431361 0.000000 4.027407 4.385369 3.503081 3.651226 5.921921 3.541519 3.431085 5.149278 1.303098 1.349694 4.397776 4.035370 4.314625 3.812214 4.397040 5.430996 4.601198 4.828402 6.047119 5.788831 2.261097 2.683071 2.420474 0.000000 3.849123 4.710295 4.251847 6.954161 1.439844 6.231004 5.785911 2.310435 6.134905 6.864520 4.081750 4.427299 3.471055 4.653767 6.104285 4.874363 7.027196 5.417492 5.791599 6.024702 4.936216 4.753190 5.876767 6.945099 0.000000 5.336343 2.042094 6.398902 3.363153 5.900121 4.402647 3.776952 4.535132 5.817108 4.773437 5.758802 6.599629 4.423808 3.219944 1.088263 6.491708 2.163495 7.909338 7.820353 8.447806 5.597524 5.026702 4.525012 5.400814 6.369303 0.000000 4.376106 2.071539 5.319189 2.684574 5.730444 3.065437 3.104729 4.419027 4.323212 3.014651 5.169005 5.701441 4.044011 2.799332 1.091258 6.103635 2.159447 6.965778 7.301143 7.678163 4.274137 3.721760 2.984600 3.718869 6.387536 1.787208 0.000000 6.166539 4.432185 4.563348 4.507311 3.763191 7.595202 3.317271 3.522738 5.181532 6.690752 2.143411 3.380981 2.713754 3.328295 5.493305 1.083451 5.204716 3.876797 2.155114 3.399859 5.047184 5.846544 6.693989 6.008321 5.069034 6.195397 6.087427 0.000000 6.645911 3.360200 6.895860 2.030887 7.187016 5.457486 3.283209 5.846116 5.578734 4.715743 6.031964 6.833058 5.154558 3.677770 2.160905 6.488799 1.089072 7.909707 7.611490 8.257486 5.960764 5.842203 5.207164 4.933300 8.049475 2.583520 2.495558 6.195128 0.000000 6.516808 2.673438 6.551742 2.075245 6.164469 6.043663 2.743249 4.863590 5.768449 5.466578 5.168028 6.246570 4.234618 2.900233 2.153113 5.410235 1.093942 7.333813 6.630084 7.498019 5.923931 5.926548 5.689428 5.513213 7.033646 2.486713 3.069386 4.895153 1.791018 0.000000 5.251457 6.705818 2.600430 6.691963 4.836808 7.142556 5.498693 5.265427 3.711199 5.958135 3.404045 2.135557 4.643767 5.580865 7.670140 3.875942 7.827424 1.082856 3.408557 2.168392 3.584848 4.818088 5.996304 4.986354 5.962872 8.620047 7.532078 4.959306 8.624079 8.199859 0.000000 7.560427 6.677013 5.256040 6.259352 5.264118 9.217525 5.113748 5.479434 5.945376 7.970047 3.400380 3.850572 4.660136 5.424204 7.674788 2.147613 7.268861 3.399376 1.083449 2.153633 6.024704 7.152503 8.144630 6.976040 6.570310 8.495789 8.098542 2.479134 8.152421 7.072472 4.308888 0.000000 7.212036 7.575801 4.541511 7.183309 5.685845 9.044724 5.991817 6.142775 5.377168 7.685400 3.884825 3.377425 5.374337 6.291019 8.569223 3.398861 8.375015 2.146810 2.154608 1.083555 5.483200 6.765872 7.878024 6.572580 6.934512 9.505716 8.696898 4.297910 9.203996 8.477183 2.497664 2.485704 0.000000 4.414591 4.551897 5.038332 4.124137 6.958527 2.514102 4.413318 5.980483 3.240075 1.016817 5.945873 5.780640 5.406116 4.572015 4.046144 7.046719 4.520719 6.747490 7.865056 7.735226 3.676342 3.270987 2.065984 2.050296 7.723333 4.807844 3.035993 7.446456 4.532394 5.588550 6.910558 8.783027 8.573746 0.000000 5.108950 5.060288 4.398006 3.715837 6.841412 4.371114 3.773917 6.038067 2.069824 2.069188 5.050853 4.732930 5.085852 4.439668 4.865623 5.900385 4.777944 5.347422 6.405796 6.161869 3.259727 3.764409 3.363833 1.082477 7.932493 5.882234 4.206345 6.438453 4.929420 5.705362 5.489731 7.244537 6.855535 2.328080 0.000000 3.123518 4.663170 4.166509 7.026633 2.087731 5.494709 5.952488 2.597996 5.955720 6.406163 4.515764 4.677189 3.766730 4.780648 5.950841 5.521498 7.043777 5.751109 6.462252 6.558859 4.669381 4.223945 5.277843 6.657337 1.092322 6.181668 6.077950 5.794683 8.001197 7.189744 6.169467 7.328935 7.480784 7.232970 7.696785 0.000000 4.510157 5.731025 4.589587 7.830885 2.018538 7.078353 6.589495 3.214896 6.693836 7.638437 4.528117 4.696691 4.231699 5.541097 7.140661 5.190826 8.006062 5.458710 5.892129 6.008115 5.488895 5.438460 6.668453 7.621452 1.089430 7.443942 7.402096 5.471392 9.041463 7.996983 5.914909 6.621789 6.805951 8.543212 8.604084 1.788621 0.000000 4.593921 4.698036 5.147452 7.090244 2.090525 6.690476 6.009118 2.584025 6.849484 7.423194 4.604033 5.201645 3.805454 4.821847 6.066540 5.232603 6.978788 6.226844 6.254325 6.690707 5.716051 5.463664 6.442943 7.568651 1.092311 6.174364 6.498032 5.201742 8.003967 6.846636 6.871732 6.928259 7.621002 8.214405 8.525181 1.795227 1.788776 0.000000 C15H13FN4O5 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 0 335.18270319999976 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;8;9;10;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8019,-2.6816,.6212;-1.5068,1.0757,1.688;1.1754,-1.5555,-.8664;-1.7129,2.7883,-.4813;1.8987,-.9504,2.2057;-3.4446,-2.0676,-.0233;-.5345,2.0705,-.2307;.7311,-.2247,2.0803;-.393,-.5077,-2.2409;-2.6681,-.7847,-1.7704;1.8398,.588,.0526;2.0417,-.4474,-.8649;.7193,.5219,1.0343;-.5164,1.299,.8022;-2.7984,1.6231,1.3165;2.7479,1.6487,.0651;-2.5752,2.9609,.6641;3.1172,-.4521,-1.7387;3.833,1.6609,-.8091;4.02,.6098,-1.7062;-.1271,-1.3107,-1.1827;-1.1052,-1.8996,-.4304;-2.4901,-1.6366,-.6787;-1.6493,-.2629,-2.4856;1.8033,-1.8464,3.3288;-3.3684,1.7082,2.2396;-3.2852,.9217,.637;2.6039,2.4569,.7721;-3.5017,3.3814,.2757;-2.1043,3.6608,1.3605;3.2328,-1.2758,-2.432;4.5318,2.4886,-.7861;4.8636,.6155,-2.3863;-3.6245,-.5326,-2.0063;-1.9259,.3851,-3.3074;.9979,-2.5673,3.1715;2.7639,-2.3591,3.3639;1.6414,-1.287,4.2529; 0.3023923 0.2120242 0.1998606 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= 628 RedAO= T EigKep= 1.15D-06 NBF= 628 NBsUse= 626 1.00D-06 EigRej= 6.45D-07 NBFU= 626 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= 652 651 651 651 652 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1274.66872259565 -1274.66872260 1 1.269867793522e+03 -7.747852653106e+03 2.822157288980e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323755792 LenY= 11323328730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11759 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 800000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.82D-14 1.00D-09 XBig12= 2.72D+02 5.82D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.82D-14 1.00D-09 XBig12= 5.38D+01 1.05D+00. 114 vectors produced by pass 2 Test12= 4.82D-14 1.00D-09 XBig12= 6.09D-01 5.08D-02. 114 vectors produced by pass 3 Test12= 4.82D-14 1.00D-09 XBig12= 4.07D-03 5.50D-03. 114 vectors produced by pass 4 Test12= 4.82D-14 1.00D-09 XBig12= 1.35D-05 2.36D-04. 110 vectors produced by pass 5 Test12= 4.82D-14 1.00D-09 XBig12= 2.43D-08 1.23D-05. 58 vectors produced by pass 6 Test12= 4.82D-14 1.00D-09 XBig12= 3.66D-11 4.24D-07. 3 vectors produced by pass 7 Test12= 4.82D-14 1.00D-09 XBig12= 4.99D-14 2.13D-08. 1 vectors produced by pass 8 Test12= 4.82D-14 1.00D-09 XBig12= 8.98D-17 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 742 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.386 3.279 304.169 -24.280 -46.477 305.811 383.963 4.061 329.805 -28.921 -58.403 338.089 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT40358S Wed May 4 17:23:07 2022 -24.71588 -19.19089 -19.18642 -19.18466 -19.18145 -19.11851 -14.39677 -14.38765 -14.37252 -14.34119 -10.31036 -10.30443 -10.28958 -10.28252 -10.27995 -10.25502 -10.24494 -10.23457 -10.22922 -10.21424 -10.20773 -10.19000 -10.18703 -10.18647 -10.18275 -1.25559 -1.12826 -1.11805 -1.11313 -1.07650 -1.07230 -1.01560 -0.93110 -0.91962 -0.87959 -0.87188 -0.81730 -0.77745 -0.76513 -0.75938 -0.72670 -0.70119 -0.69215 -0.68115 -0.64594 -0.62575 -0.60709 -0.60201 -0.59432 -0.57246 -0.56067 -0.55017 -0.54244 -0.53533 -0.52554 -0.52007 -0.49599 -0.49479 -0.48898 -0.47745 -0.47509 -0.46959 -0.46500 -0.46006 -0.44931 -0.44824 -0.43759 -0.43468 -0.43032 -0.42031 -0.41547 -0.40830 -0.39657 -0.38702 -0.38652 -0.37749 -0.36752 -0.36164 -0.35619 -0.34019 -0.32418 -0.31700 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 F O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.172933 0.024341 -0.042228 0.142923 0.166542 -0.462917 -0.414469 -0.331402 -0.114748 -0.183979 1.314160 -1.298928 0.247684 -0.680172 -0.140696 -0.179409 -0.244622 0.146315 -0.139910 -0.222331 0.248178 -0.187713 0.071795 0.030941 -0.254315 0.204082 0.217500 0.171467 0.210028 0.201092 0.172192 0.172236 0.176391 0.399938 0.210558 0.173033 0.189539 0.179838 -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 F O O O O O N N N N C C C C C C C C C C C C C C C -0.172933 0.024341 -0.042228 0.142923 0.166542 -0.462917 -0.414469 -0.331402 -0.114748 0.215959 1.314160 -1.298928 0.247684 -0.680172 0.280886 -0.007942 0.166497 0.318507 0.032326 -0.045940 0.248178 -0.187713 0.071795 0.241499 0.288096 0.00000 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Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H13FN4O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.18270319999976 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_E/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 fluoxastrobin_E CONF23 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 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 653 A 628 A 628 1004 653 90 90 2381.1903503757 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448540464 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.968871 0.000000 2.718659 4.543389 0.000000 5.653761 2.771561 5.230613 0.000000 3.577880 3.996222 3.213602 5.851585 0.000000 2.788523 4.069856 4.724127 5.175688 5.896350 0.000000 4.835244 2.369955 4.059003 1.402427 4.580591 5.063127 0.000000 3.242736 2.617781 3.263664 4.648978 1.380429 5.025653 3.494325 0.000000 3.617295 4.379970 2.333915 3.962564 5.021982 4.082033 3.272285 4.473980 0.000000 3.577740 4.095182 4.022915 3.916726 6.057404 2.302352 3.882693 5.166785 2.339688 0.000000 4.241735 3.756605 2.424961 4.212861 2.646871 5.914582 2.813393 2.449774 3.383208 5.052594 0.000000 3.909787 4.629193 1.406480 4.971372 3.114869 5.782074 3.657725 3.231399 2.797278 4.807889 1.398141 0.000000 3.570318 2.385292 2.852386 3.653685 2.220491 5.016154 2.360168 1.285184 3.608906 4.587816 1.491154 2.509064 0.000000 3.994922 1.347404 3.714091 2.301555 3.586324 4.537586 1.289370 2.347603 3.541172 3.948444 2.572726 3.517559 1.478063 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2.042094 6.398902 3.363153 5.900121 4.402647 3.776952 4.535132 5.817108 4.773437 5.758802 6.599629 4.423808 3.219944 1.088263 6.491708 2.163495 7.909338 7.820353 8.447806 5.597524 5.026702 4.525012 5.400814 6.369303 0.000000 4.376106 2.071539 5.319189 2.684574 5.730444 3.065437 3.104729 4.419027 4.323212 3.014651 5.169005 5.701441 4.044011 2.799332 1.091258 6.103635 2.159447 6.965778 7.301143 7.678163 4.274137 3.721760 2.984600 3.718869 6.387536 1.787208 0.000000 6.166539 4.432185 4.563348 4.507311 3.763191 7.595202 3.317271 3.522738 5.181532 6.690752 2.143411 3.380981 2.713754 3.328295 5.493305 1.083451 5.204716 3.876797 2.155114 3.399859 5.047184 5.846544 6.693989 6.008321 5.069034 6.195397 6.087427 0.000000 6.645911 3.360200 6.895860 2.030887 7.187016 5.457486 3.283209 5.846116 5.578734 4.715743 6.031964 6.833058 5.154558 3.677770 2.160905 6.488799 1.089072 7.909707 7.611490 8.257486 5.960764 5.842203 5.207164 4.933300 8.049475 2.583520 2.495558 6.195128 0.000000 6.516808 2.673438 6.551742 2.075245 6.164469 6.043663 2.743249 4.863590 5.768449 5.466578 5.168028 6.246570 4.234618 2.900233 2.153113 5.410235 1.093942 7.333813 6.630084 7.498019 5.923931 5.926548 5.689428 5.513213 7.033646 2.486713 3.069386 4.895153 1.791018 0.000000 5.251457 6.705818 2.600430 6.691963 4.836808 7.142556 5.498693 5.265427 3.711199 5.958135 3.404045 2.135557 4.643767 5.580865 7.670140 3.875942 7.827424 1.082856 3.408557 2.168392 3.584848 4.818088 5.996304 4.986354 5.962872 8.620047 7.532078 4.959306 8.624079 8.199859 0.000000 7.560427 6.677013 5.256040 6.259352 5.264118 9.217525 5.113748 5.479434 5.945376 7.970047 3.400380 3.850572 4.660136 5.424204 7.674788 2.147613 7.268861 3.399376 1.083449 2.153633 6.024704 7.152503 8.144630 6.976040 6.570310 8.495789 8.098542 2.479134 8.152421 7.072472 4.308888 0.000000 7.212036 7.575801 4.541511 7.183309 5.685845 9.044724 5.991817 6.142775 5.377168 7.685400 3.884825 3.377425 5.374337 6.291019 8.569223 3.398861 8.375015 2.146810 2.154608 1.083555 5.483200 6.765872 7.878024 6.572580 6.934512 9.505716 8.696898 4.297910 9.203996 8.477183 2.497664 2.485704 0.000000 4.414591 4.551897 5.038332 4.124137 6.958527 2.514102 4.413318 5.980483 3.240075 1.016817 5.945873 5.780640 5.406116 4.572015 4.046144 7.046719 4.520719 6.747490 7.865056 7.735226 3.676342 3.270987 2.065984 2.050296 7.723333 4.807844 3.035993 7.446456 4.532394 5.588550 6.910558 8.783027 8.573746 0.000000 5.108950 5.060288 4.398006 3.715837 6.841412 4.371114 3.773917 6.038067 2.069824 2.069188 5.050853 4.732930 5.085852 4.439668 4.865623 5.900385 4.777944 5.347422 6.405796 6.161869 3.259727 3.764409 3.363833 1.082477 7.932493 5.882234 4.206345 6.438453 4.929420 5.705362 5.489731 7.244537 6.855535 2.328080 0.000000 3.123518 4.663170 4.166509 7.026633 2.087731 5.494709 5.952488 2.597996 5.955720 6.406163 4.515764 4.677189 3.766730 4.780648 5.950841 5.521498 7.043777 5.751109 6.462252 6.558859 4.669381 4.223945 5.277843 6.657337 1.092322 6.181668 6.077950 5.794683 8.001197 7.189744 6.169467 7.328935 7.480784 7.232970 7.696785 0.000000 4.510157 5.731025 4.589587 7.830885 2.018538 7.078353 6.589495 3.214896 6.693836 7.638437 4.528117 4.696691 4.231699 5.541097 7.140661 5.190826 8.006062 5.458710 5.892129 6.008115 5.488895 5.438460 6.668453 7.621452 1.089430 7.443942 7.402096 5.471392 9.041463 7.996983 5.914909 6.621789 6.805951 8.543212 8.604084 1.788621 0.000000 4.593921 4.698036 5.147452 7.090244 2.090525 6.690476 6.009118 2.584025 6.849484 7.423194 4.604033 5.201645 3.805454 4.821847 6.066540 5.232603 6.978788 6.226844 6.254325 6.690707 5.716051 5.463664 6.442943 7.568651 1.092311 6.174364 6.498032 5.201742 8.003967 6.846636 6.871732 6.928259 7.621002 8.214405 8.525181 1.795227 1.788776 0.000000 C15H13FN4O5 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 0 335.18270319999976 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;8;9;10;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8019,-2.6816,.6212;-1.5068,1.0757,1.688;1.1754,-1.5555,-.8664;-1.7129,2.7883,-.4813;1.8987,-.9504,2.2057;-3.4446,-2.0676,-.0233;-.5345,2.0705,-.2307;.7311,-.2247,2.0803;-.393,-.5077,-2.2409;-2.6681,-.7847,-1.7704;1.8398,.588,.0526;2.0417,-.4474,-.8649;.7193,.5219,1.0343;-.5164,1.299,.8022;-2.7984,1.6231,1.3165;2.7479,1.6487,.0651;-2.5752,2.9609,.6641;3.1172,-.4521,-1.7387;3.833,1.6609,-.8091;4.02,.6098,-1.7062;-.1271,-1.3107,-1.1827;-1.1052,-1.8996,-.4304;-2.4901,-1.6366,-.6787;-1.6493,-.2629,-2.4856;1.8033,-1.8464,3.3288;-3.3684,1.7082,2.2396;-3.2852,.9217,.637;2.6039,2.4569,.7721;-3.5017,3.3814,.2757;-2.1043,3.6608,1.3605;3.2328,-1.2758,-2.432;4.5318,2.4886,-.7861;4.8636,.6155,-2.3863;-3.6245,-.5326,-2.0063;-1.9259,.3851,-3.3074;.9979,-2.5673,3.1715;2.7639,-2.3591,3.3639;1.6414,-1.287,4.2529; 0.3023923 0.2120242 0.1998606 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= 628 RedAO= T EigKep= 1.15D-06 NBF= 628 NBsUse= 626 1.00D-06 EigRej= 6.45D-07 NBFU= 626 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= 652 651 651 651 652 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1274.66872259555 -1274.66872259552 0.000000000032 -1274.66872260 2 1.269867793574e+03 -7.747852652677e+03 2.822157288499e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323755792 LenY= 11323328730 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. PT536.300S Wed May 4 17:24:16 2022 -24.71588 -19.19089 -19.18642 -19.18466 -19.18145 -19.11851 -14.39677 -14.38765 -14.37252 -14.34119 -10.31036 -10.30443 -10.28958 -10.28252 -10.27995 -10.25502 -10.24494 -10.23457 -10.22922 -10.21424 -10.20773 -10.19000 -10.18703 -10.18647 -10.18275 -1.25559 -1.12826 -1.11805 -1.11313 -1.07650 -1.07230 -1.01560 -0.93110 -0.91962 -0.87959 -0.87188 -0.81730 -0.77745 -0.76513 -0.75938 -0.72670 -0.70119 -0.69215 -0.68115 -0.64594 -0.62575 -0.60709 -0.60201 -0.59432 -0.57246 -0.56067 -0.55017 -0.54244 -0.53533 -0.52554 -0.52007 -0.49599 -0.49479 -0.48898 -0.47745 -0.47509 -0.46959 -0.46500 -0.46006 -0.44931 -0.44824 -0.43759 -0.43468 -0.43032 -0.42031 -0.41547 -0.40830 -0.39657 -0.38702 -0.38652 -0.37749 -0.36752 -0.36164 -0.35619 -0.34019 -0.32418 -0.31700 -0.30514 -0.30189 -0.30093 -0.28619 -0.27022 -0.26210 -0.25670 -0.24779 -0.06866 -0.05738 -0.03398 -0.02878 -0.02077 0.00170 0.01149 0.01256 0.01856 0.02330 0.03015 0.03357 0.03556 0.04033 0.04212 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0.50359 0.51088 0.52089 0.52942 0.53463 0.54531 0.54906 0.55390 0.55631 0.56247 0.56636 0.56743 0.57316 0.57630 0.58260 0.59129 0.59853 0.60925 0.61391 0.61837 0.62923 0.63705 0.64443 0.64771 0.66064 0.66349 0.66607 0.67793 0.68385 0.69156 0.69271 0.69517 0.70295 0.70679 0.71144 0.71633 0.72191 0.72591 0.73215 0.73448 0.74088 0.74357 0.75204 0.76053 0.76601 0.76937 0.77475 0.78167 0.79003 0.81147 0.81767 0.82915 0.83305 0.83421 0.83933 0.84682 0.84970 0.85820 0.86311 0.87251 0.87475 0.88485 0.90283 0.90421 0.91183 0.91476 0.92426 0.93261 0.93960 0.94628 0.95599 0.96760 0.97605 0.98377 0.98977 1.00428 1.01337 1.01816 1.03416 1.04485 1.04995 1.05593 1.05934 1.06907 1.07200 1.07524 1.08140 1.09463 1.09524 1.09883 1.10586 1.10920 1.12137 1.13442 1.14277 1.14585 1.16060 1.16529 1.17393 1.18001 1.18204 1.18998 1.20375 1.20899 1.22123 1.22724 1.23270 1.24292 1.25650 1.26170 1.27657 1.29135 1.31072 1.31815 1.32671 1.33612 1.34283 1.36450 1.37303 1.39781 1.41375 1.41713 1.43046 1.43387 1.44065 1.44953 1.45904 1.46671 1.47680 1.49123 1.49643 1.51141 1.51765 1.52563 1.53476 1.54024 1.55339 1.55925 1.56283 1.56991 1.57453 1.58026 1.58410 1.58738 1.59657 1.60282 1.62051 1.62116 1.62965 1.63984 1.64372 1.65777 1.66563 1.67357 1.67561 1.68197 1.68977 1.69583 1.70193 1.70640 1.71522 1.71945 1.73780 1.74324 1.75194 1.75334 1.76642 1.77021 1.78252 1.79235 1.79894 1.80172 1.82076 1.84836 1.85519 1.85881 1.87020 1.87753 1.88766 1.90024 1.90874 1.91516 1.92847 1.93116 1.93751 1.94083 1.94482 1.96590 1.97530 1.97758 1.98773 1.99114 2.00049 2.01333 2.02667 2.03032 2.03905 2.05035 2.07365 2.08810 2.09184 2.10303 2.12420 2.14278 2.15236 2.16129 2.17086 2.18711 2.21137 2.22782 2.23030 2.23816 2.23952 2.25545 2.27881 2.28396 2.29888 2.31237 2.32904 2.33715 2.37027 2.38186 2.41081 2.42510 2.43732 2.43935 2.44220 2.45744 2.48552 2.49353 2.50558 2.51189 2.51524 2.52258 2.54543 2.58050 2.59295 2.60506 2.61413 2.63184 2.63960 2.64899 2.66212 2.67676 2.68813 2.70543 2.71013 2.72448 2.73669 2.75128 2.76196 2.77372 2.77566 2.78812 2.78990 2.80387 2.80704 2.81054 2.81917 2.82509 2.83251 2.84313 2.84874 2.85260 2.85725 2.87200 2.88153 2.89483 2.90356 2.92195 2.92794 2.93548 2.95392 2.96564 2.98371 2.99917 3.00611 3.01647 3.02789 3.03459 3.04421 3.05830 3.08915 3.09999 3.12673 3.13103 3.13774 3.15559 3.15955 3.16523 3.19618 3.20042 3.21922 3.24246 3.25576 3.29321 3.30035 3.32489 3.33289 3.33679 3.35509 3.37696 3.38118 3.41213 3.42085 3.45152 3.47211 3.51242 3.53409 3.55279 3.59113 3.61106 3.62738 3.65529 3.67152 3.75290 3.76162 3.78631 3.79797 3.81872 3.82783 3.83190 3.84373 3.87413 3.88654 3.89304 3.95370 3.98303 3.99765 3.99860 4.02293 4.03358 4.03707 4.04684 4.05271 4.10078 4.11643 4.13377 4.15960 4.17537 4.23777 4.26567 4.31422 4.36992 4.39929 4.49334 4.67526 4.76039 4.78814 4.80451 4.84198 4.91666 5.04455 5.08268 5.08923 5.09206 5.18159 5.22206 5.31405 5.36833 5.45289 5.46034 5.47567 5.67094 5.76957 5.80220 5.82247 5.89474 6.37894 6.46753 6.79335 23.60779 23.66023 23.83508 23.87167 23.89304 23.90382 23.92435 23.93270 23.94096 23.95658 23.99979 24.04546 24.08233 24.10260 24.18743 35.57915 35.59012 35.60734 35.67438 49.91212 49.92397 49.95573 49.97545 50.03302 66.81940 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 F O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.172933 0.024341 -0.042228 0.142923 0.166542 -0.462917 -0.414469 -0.331402 -0.114748 -0.183979 1.314160 -1.298928 0.247684 -0.680172 -0.140696 -0.179409 -0.244622 0.146315 -0.139910 -0.222331 0.248178 -0.187713 0.071795 0.030941 -0.254315 0.204082 0.217500 0.171467 0.210028 0.201092 0.172192 0.172236 0.176391 0.399938 0.210558 0.173033 0.189539 0.179838 -0.00000 -1.9388 5.1808 -2.5268 6.0814 -118.5791 -146.1061 -126.3639 -19.9124 10.6588 9.3979 11.7706 -15.7564 3.9858 -19.9124 10.6588 9.3979 -10.5561 23.8452 11.3884 17.5695 100.2899 -55.1718 -23.7854 -27.0581 39.0076 -34.3608 -3973.2072 -2304.7987 -1887.9845 -261.9965 -14.4201 -159.7324 62.5922 165.7102 -81.8740 -1044.6280 -816.8392 -670.9375 41.9476 4.6124 -78.7633 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-05-04T00:00:00.000 0 Wavefunction fluoxastrobin_E CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1274.6687226 RMSD=1.248e-09 Dipole=0.5005804,2.2654787,-0.584534 Quadrupole=4.943071,-10.3073582,5.3642872,18.5976267,-3.5275984,2.0111335 PG=C01 [X(C15H13F1N4O5)] 0 1.1743520675 -2.3866425048 0.9406713745 0 1.1333712107 -0.056975593 -2.2722573739 0 -0.8135713919 -0.7314279265 1.7770527606 0 1.2542013615 2.6401567557 -1.6458185776 0 -1.9169295262 -2.2132417934 -0.8524085587 0 3.725413104 -1.3123202138 0.6033564949 0 0.1946528149 1.8367115795 -1.20013561 0 -0.8812444475 -1.4819375244 -1.3984247436 0 0.6800424426 1.0545520806 1.9400028668 0 2.9141474095 0.7147723818 1.3338149443 0 -1.91287278 0.3267050786 -0.1077086752 0 -1.849827039 0.0700699522 1.2652302842 0 -0.8956970996 -0.2498304878 -1.0331825804 0 0.2082765817 0.5927670229 -1.5390907913 0 2.3440700924 0.6965035059 -2.5415789463 0 -2.9832683476 1.0812755563 -0.5922112754 0 1.9624051569 2.1298595306 -2.7961702281 0 -2.8212581263 0.5277774234 2.1409852904 0 -3.9668963225 1.5517415867 0.27545172 0 -3.8885506732 1.2712633926 1.6391835934 0 0.4534178952 -0.248037281 1.6444207556 0 1.4404917961 -1.1019275521 1.2370166151 0 2.7787678445 -0.6402068226 1.0257705722 0 1.8948807231 1.4901860434 1.7598457405 0 -1.7796140612 -3.6019453071 -1.2070873776 0 2.8013296065 0.2337529026 -3.413984294 0 3.0041613758 0.6045789804 -1.6774765512 0 -3.0449385236 1.286208274 -1.6543154417 0 2.8377418401 2.7675740943 -2.9109935333 0 1.3165124361 2.2113183047 -3.6753152011 0 -2.730391589 0.3043435742 3.1966351926 0 -4.7937683321 2.1330761875 -0.1146684058 0 -4.6525061727 1.6343731645 2.3163942429 0 3.8326453562 1.1286034986 1.1958956894 0 2.1355648384 2.5259909915 1.962174083 0 -0.8532930953 -4.0088028217 -0.7953062481 0 -2.6393619286 -4.095574328 -0.755399668 0 -1.802609456 -3.724558238 -2.2922510445 Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H13FN4O5)] 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 0 335.18270319999976 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;8;9;10;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1744,-2.3866,.9407;1.1334,-.057,-2.2723;-.8136,-.7314,1.7771;1.2542,2.6402,-1.6458;-1.9169,-2.2132,-.8524;3.7254,-1.3123,.6034;.1947,1.8367,-1.2001;-.8812,-1.4819,-1.3984;.68,1.0546,1.94;2.9141,.7148,1.3338;-1.9129,.3267,-.1077;-1.8498,.0701,1.2652;-.8957,-.2498,-1.0332;.2083,.5928,-1.5391;2.3441,.6965,-2.5416;-2.9833,1.0813,-.5922;1.9624,2.1299,-2.7962;-2.8213,.5278,2.141;-3.9669,1.5517,.2755;-3.8886,1.2713,1.6392;.4534,-.248,1.6444;1.4405,-1.1019,1.237;2.7788,-.6402,1.0258;1.8949,1.4902,1.7598;-1.7796,-3.6019,-1.2071;2.8013,.2338,-3.414;3.0042,.6046,-1.6775;-3.0449,1.2862,-1.6543;2.8377,2.7676,-2.911;1.3165,2.2113,-3.6753;-2.7304,.3043,3.1966;-4.7938,2.1331,-.1147;-4.6525,1.6344,2.3164;3.8326,1.1286,1.1959;2.1356,2.526,1.9622;-.8533,-4.0088,-.7953;-2.6394,-4.0956,-.7554;-1.8026,-3.7246,-2.2923; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_E/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 fluoxastrobin_E CONF23 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 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 653 A 628 A 628 1004 653 90 90 2381.1903503757 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448540464 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.968871 0.000000 2.718659 4.543389 0.000000 5.653761 2.771561 5.230613 0.000000 3.577880 3.996222 3.213602 5.851585 0.000000 2.788523 4.069856 4.724127 5.175688 5.896350 0.000000 4.835244 2.369955 4.059003 1.402427 4.580591 5.063127 0.000000 3.242736 2.617781 3.263664 4.648978 1.380429 5.025653 3.494325 0.000000 3.617295 4.379970 2.333915 3.962564 5.021982 4.082033 3.272285 4.473980 0.000000 3.577740 4.095182 4.022915 3.916726 6.057404 2.302352 3.882693 5.166785 2.339688 0.000000 4.241735 3.756605 2.424961 4.212861 2.646871 5.914582 2.813393 2.449774 3.383208 5.052594 0.000000 3.909787 4.629193 1.406480 4.971372 3.114869 5.782074 3.657725 3.231399 2.797278 4.807889 1.398141 0.000000 3.570318 2.385292 2.852386 3.653685 2.220491 5.016154 2.360168 1.285184 3.608906 4.587816 1.491154 2.509064 0.000000 3.994922 1.347404 3.714091 2.301555 3.586324 4.537586 1.289370 2.347603 3.541172 3.948444 2.572726 3.517559 1.478063 0.000000 4.795842 1.451226 5.537171 2.401664 5.429183 3.979208 2.778406 4.056484 4.793930 3.917142 4.917524 5.698508 3.696877 2.361643 0.000000 5.626899 4.589651 3.688752 4.636415 3.472553 7.222540 3.322565 3.411531 4.453388 6.214774 1.396376 2.399441 2.514807 3.364696 5.685826 0.000000 5.914711 2.396671 6.066909 1.444045 6.139216 5.149134 2.399627 4.804697 5.023154 4.468228 5.049453 5.938924 4.115799 2.649504 1.504990 5.515129 0.000000 5.089155 5.954640 2.397676 5.950748 4.158293 6.972027 4.687442 4.508884 3.546405 5.794943 2.433561 1.385684 3.793125 4.767102 6.973915 2.793380 7.058726 0.000000 6.510439 5.923810 4.172664 5.668844 4.432779 8.214743 4.424597 4.639646 4.961045 7.012090 2.422094 2.767128 3.793475 4.652340 6.963863 1.393449 6.702663 2.416858 0.000000 6.284996 6.502560 3.672231 6.254039 4.715623 8.106805 5.005399 5.084395 4.583612 6.832250 2.801272 2.395642 4.290972 5.229319 7.526931 2.415524 7.392106 1.394163 1.394479 0.000000 2.364031 3.979850 1.362542 4.450685 3.964181 3.594783 3.536190 3.544396 1.354794 2.660577 2.999936 2.355826 2.998279 3.301786 4.689277 4.310500 5.258354 3.401760 4.965124 4.600108 0.000000 1.345044 3.674405 2.347277 4.727435 4.107675 2.380474 4.015897 3.532763 2.392254 2.341245 3.885142 3.492932 3.367143 3.478091 4.281191 5.261379 5.194558 4.651409 6.099706 5.847433 1.367268 0.000000 2.373063 3.731552 3.671192 4.496941 5.296373 1.235438 4.215143 4.470003 2.848276 1.396133 4.922518 4.688894 4.230056 3.834862 3.834285 6.227554 4.790297 5.828223 7.132433 6.962983 2.437986 1.431361 0.000000 4.027407 4.385369 3.503081 3.651226 5.921921 3.541519 3.431085 5.149278 1.303098 1.349694 4.397776 4.035370 4.314625 3.812214 4.397040 5.430996 4.601198 4.828402 6.047119 5.788831 2.261097 2.683071 2.420474 0.000000 3.849123 4.710295 4.251847 6.954161 1.439844 6.231004 5.785911 2.310435 6.134905 6.864520 4.081750 4.427299 3.471055 4.653767 6.104285 4.874363 7.027196 5.417492 5.791599 6.024702 4.936216 4.753190 5.876767 6.945099 0.000000 5.336343 2.042094 6.398902 3.363153 5.900121 4.402647 3.776952 4.535132 5.817108 4.773437 5.758802 6.599629 4.423808 3.219944 1.088263 6.491708 2.163495 7.909338 7.820353 8.447806 5.597524 5.026702 4.525012 5.400814 6.369303 0.000000 4.376106 2.071539 5.319189 2.684574 5.730444 3.065437 3.104729 4.419027 4.323212 3.014651 5.169005 5.701441 4.044011 2.799332 1.091258 6.103635 2.159447 6.965778 7.301143 7.678163 4.274137 3.721760 2.984600 3.718869 6.387536 1.787208 0.000000 6.166539 4.432185 4.563348 4.507311 3.763191 7.595202 3.317271 3.522738 5.181532 6.690752 2.143411 3.380981 2.713754 3.328295 5.493305 1.083451 5.204716 3.876797 2.155114 3.399859 5.047184 5.846544 6.693989 6.008321 5.069034 6.195397 6.087427 0.000000 6.645911 3.360200 6.895860 2.030887 7.187016 5.457486 3.283209 5.846116 5.578734 4.715743 6.031964 6.833058 5.154558 3.677770 2.160905 6.488799 1.089072 7.909707 7.611490 8.257486 5.960764 5.842203 5.207164 4.933300 8.049475 2.583520 2.495558 6.195128 0.000000 6.516808 2.673438 6.551742 2.075245 6.164469 6.043663 2.743249 4.863590 5.768449 5.466578 5.168028 6.246570 4.234618 2.900233 2.153113 5.410235 1.093942 7.333813 6.630084 7.498019 5.923931 5.926548 5.689428 5.513213 7.033646 2.486713 3.069386 4.895153 1.791018 0.000000 5.251457 6.705818 2.600430 6.691963 4.836808 7.142556 5.498693 5.265427 3.711199 5.958135 3.404045 2.135557 4.643767 5.580865 7.670140 3.875942 7.827424 1.082856 3.408557 2.168392 3.584848 4.818088 5.996304 4.986354 5.962872 8.620047 7.532078 4.959306 8.624079 8.199859 0.000000 7.560427 6.677013 5.256040 6.259352 5.264118 9.217525 5.113748 5.479434 5.945376 7.970047 3.400380 3.850572 4.660136 5.424204 7.674788 2.147613 7.268861 3.399376 1.083449 2.153633 6.024704 7.152503 8.144630 6.976040 6.570310 8.495789 8.098542 2.479134 8.152421 7.072472 4.308888 0.000000 7.212036 7.575801 4.541511 7.183309 5.685845 9.044724 5.991817 6.142775 5.377168 7.685400 3.884825 3.377425 5.374337 6.291019 8.569223 3.398861 8.375015 2.146810 2.154608 1.083555 5.483200 6.765872 7.878024 6.572580 6.934512 9.505716 8.696898 4.297910 9.203996 8.477183 2.497664 2.485704 0.000000 4.414591 4.551897 5.038332 4.124137 6.958527 2.514102 4.413318 5.980483 3.240075 1.016817 5.945873 5.780640 5.406116 4.572015 4.046144 7.046719 4.520719 6.747490 7.865056 7.735226 3.676342 3.270987 2.065984 2.050296 7.723333 4.807844 3.035993 7.446456 4.532394 5.588550 6.910558 8.783027 8.573746 0.000000 5.108950 5.060288 4.398006 3.715837 6.841412 4.371114 3.773917 6.038067 2.069824 2.069188 5.050853 4.732930 5.085852 4.439668 4.865623 5.900385 4.777944 5.347422 6.405796 6.161869 3.259727 3.764409 3.363833 1.082477 7.932493 5.882234 4.206345 6.438453 4.929420 5.705362 5.489731 7.244537 6.855535 2.328080 0.000000 3.123518 4.663170 4.166509 7.026633 2.087731 5.494709 5.952488 2.597996 5.955720 6.406163 4.515764 4.677189 3.766730 4.780648 5.950841 5.521498 7.043777 5.751109 6.462252 6.558859 4.669381 4.223945 5.277843 6.657337 1.092322 6.181668 6.077950 5.794683 8.001197 7.189744 6.169467 7.328935 7.480784 7.232970 7.696785 0.000000 4.510157 5.731025 4.589587 7.830885 2.018538 7.078353 6.589495 3.214896 6.693836 7.638437 4.528117 4.696691 4.231699 5.541097 7.140661 5.190826 8.006062 5.458710 5.892129 6.008115 5.488895 5.438460 6.668453 7.621452 1.089430 7.443942 7.402096 5.471392 9.041463 7.996983 5.914909 6.621789 6.805951 8.543212 8.604084 1.788621 0.000000 4.593921 4.698036 5.147452 7.090244 2.090525 6.690476 6.009118 2.584025 6.849484 7.423194 4.604033 5.201645 3.805454 4.821847 6.066540 5.232603 6.978788 6.226844 6.254325 6.690707 5.716051 5.463664 6.442943 7.568651 1.092311 6.174364 6.498032 5.201742 8.003967 6.846636 6.871732 6.928259 7.621002 8.214405 8.525181 1.795227 1.788776 0.000000 C15H13FN4O5 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 0 335.18270319999976 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;8;9;10;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8019,-2.6816,.6212;-1.5068,1.0757,1.688;1.1754,-1.5555,-.8664;-1.7129,2.7883,-.4813;1.8987,-.9504,2.2057;-3.4446,-2.0676,-.0233;-.5345,2.0705,-.2307;.7311,-.2247,2.0803;-.393,-.5077,-2.2409;-2.6681,-.7847,-1.7704;1.8398,.588,.0526;2.0417,-.4474,-.8649;.7193,.5219,1.0343;-.5164,1.299,.8022;-2.7984,1.6231,1.3165;2.7479,1.6487,.0651;-2.5752,2.9609,.6641;3.1172,-.4521,-1.7387;3.833,1.6609,-.8091;4.02,.6098,-1.7062;-.1271,-1.3107,-1.1827;-1.1052,-1.8996,-.4304;-2.4901,-1.6366,-.6787;-1.6493,-.2629,-2.4856;1.8033,-1.8464,3.3288;-3.3684,1.7082,2.2396;-3.2852,.9217,.637;2.6039,2.4569,.7721;-3.5017,3.3814,.2757;-2.1043,3.6608,1.3605;3.2328,-1.2758,-2.432;4.5318,2.4886,-.7861;4.8636,.6155,-2.3863;-3.6245,-.5326,-2.0063;-1.9259,.3851,-3.3074;.9979,-2.5673,3.1715;2.7639,-2.3591,3.3639;1.6414,-1.287,4.2529; 0.3023923 0.2120242 0.1998606 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= 628 RedAO= T EigKep= 1.15D-06 NBF= 628 NBsUse= 626 1.00D-06 EigRej= 6.45D-07 NBFU= 626 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= 652 651 651 651 652 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1274.66872259555 -1274.66872259564 -0.000000000092 -1274.66872260 2 1.269867793574e+03 -7.747852652677e+03 2.822157288499e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323755792 LenY= 11323328730 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 4.3199 287.00 0.0457 0.000 89 91 -0.10006 90 91 0.60372 90 92 0.33296 -1274.50996790 2 Singlet-A 4.4036 281.55 0.0375 0.000 87 91 0.10788 88 91 0.30023 89 91 0.58102 89 92 -0.18325 90 92 0.10502 3 Singlet-A 4.5401 273.08 0.0144 0.000 88 91 0.61195 89 91 -0.28508 89 92 0.15935 4 Singlet-A 4.5922 269.99 0.1005 0.000 87 91 0.32779 87 92 -0.11017 88 91 -0.11695 89 91 -0.11002 89 92 -0.13655 90 91 -0.24515 90 92 0.49676 5 Singlet-A 4.7353 261.83 0.1065 0.000 87 91 0.51552 87 92 -0.12897 88 92 -0.20648 89 91 -0.10617 90 91 0.20459 90 92 -0.31260 6 Singlet-A 4.7810 259.33 0.1092 0.000 87 91 0.22980 88 92 0.25015 89 91 0.16848 89 92 0.58003 7 Singlet-A 4.8990 253.08 0.0578 0.000 87 91 0.11140 88 92 0.60921 89 92 -0.26096 8 Singlet-A 5.0609 244.98 0.0162 0.000 83 91 -0.13732 85 91 -0.17265 86 91 -0.16362 87 91 0.18862 87 92 0.53771 88 93 -0.15561 88 94 0.11058 9 Singlet-A 5.0891 243.63 0.0128 0.000 83 91 0.24044 83 92 -0.12901 84 91 0.20268 85 91 0.34304 85 92 -0.16128 86 91 0.32536 87 92 0.28791 10 Singlet-A 5.0971 243.25 0.0066 0.000 90 93 0.67754 90 94 -0.15205 PT16335.800S Wed May 4 17:58:22 2022 -24.71588 -19.19089 -19.18642 -19.18466 -19.18145 -19.11851 -14.39677 -14.38765 -14.37252 -14.34119 -10.31036 -10.30443 -10.28958 -10.28252 -10.27995 -10.25502 -10.24494 -10.23457 -10.22922 -10.21424 -10.20773 -10.19000 -10.18703 -10.18647 -10.18275 -1.25559 -1.12826 -1.11805 -1.11313 -1.07650 -1.07230 -1.01560 -0.93110 -0.91962 -0.87959 -0.87188 -0.81730 -0.77745 -0.76513 -0.75938 -0.72670 -0.70119 -0.69215 -0.68115 -0.64594 -0.62575 -0.60709 -0.60201 -0.59432 -0.57246 -0.56067 -0.55017 -0.54244 -0.53533 -0.52554 -0.52007 -0.49599 -0.49479 -0.48898 -0.47745 -0.47509 -0.46959 -0.46500 -0.46006 -0.44931 -0.44824 -0.43759 -0.43468 -0.43032 -0.42031 -0.41547 -0.40830 -0.39657 -0.38702 -0.38652 -0.37749 -0.36752 -0.36164 -0.35619 -0.34019 -0.32418 -0.31700 -0.30514 -0.30189 -0.30093 -0.28619 -0.27022 -0.26210 -0.25670 -0.24779 -0.06866 -0.05738 -0.03398 -0.02878 -0.02077 0.00170 0.01149 0.01256 0.01856 0.02330 0.03015 0.03357 0.03556 0.04033 0.04212 0.04628 0.04998 0.05601 0.05794 0.06010 0.06274 0.06961 0.07340 0.07992 0.08420 0.08475 0.08533 0.08746 0.09456 0.09661 0.10153 0.10480 0.10795 0.11098 0.11541 0.11879 0.12005 0.12381 0.12566 0.13087 0.13287 0.13536 0.13589 0.14360 0.14571 0.15031 0.15720 0.15819 0.16409 0.16552 0.16773 0.16836 0.17329 0.17800 0.17913 0.18131 0.18256 0.18660 0.18957 0.19296 0.19364 0.19697 0.19908 0.20496 0.20676 0.20815 0.21235 0.21495 0.21694 0.21957 0.22275 0.22522 0.22644 0.22771 0.23008 0.23221 0.23525 0.23934 0.24563 0.24762 0.24989 0.25582 0.25738 0.26026 0.26129 0.26902 0.27289 0.27739 0.28184 0.28497 0.28596 0.28944 0.29463 0.29683 0.30116 0.30174 0.30459 0.30774 0.31436 0.31776 0.32009 0.32121 0.32474 0.32710 0.32971 0.33149 0.33678 0.33804 0.34311 0.34553 0.35058 0.35301 0.35972 0.36147 0.36408 0.36888 0.37083 0.37831 0.38055 0.38475 0.38766 0.39358 0.39608 0.41027 0.41168 0.41772 0.42378 0.42646 0.43001 0.43339 0.44147 0.44342 0.44821 0.46030 0.46810 0.47120 0.47859 0.48626 0.48881 0.50336 0.50359 0.51088 0.52089 0.52942 0.53463 0.54531 0.54906 0.55390 0.55631 0.56247 0.56636 0.56743 0.57316 0.57630 0.58260 0.59129 0.59853 0.60925 0.61391 0.61837 0.62923 0.63705 0.64443 0.64771 0.66064 0.66349 0.66607 0.67793 0.68385 0.69156 0.69271 0.69517 0.70295 0.70679 0.71144 0.71633 0.72191 0.72591 0.73215 0.73448 0.74088 0.74357 0.75204 0.76053 0.76601 0.76937 0.77475 0.78167 0.79003 0.81147 0.81767 0.82915 0.83305 0.83421 0.83933 0.84682 0.84970 0.85820 0.86311 0.87251 0.87475 0.88485 0.90283 0.90421 0.91183 0.91476 0.92426 0.93261 0.93960 0.94628 0.95599 0.96760 0.97605 0.98377 0.98977 1.00428 1.01337 1.01816 1.03416 1.04485 1.04995 1.05593 1.05934 1.06907 1.07200 1.07524 1.08140 1.09463 1.09524 1.09883 1.10586 1.10920 1.12137 1.13442 1.14277 1.14585 1.16060 1.16529 1.17393 1.18001 1.18204 1.18998 1.20375 1.20899 1.22123 1.22724 1.23270 1.24292 1.25650 1.26170 1.27657 1.29135 1.31072 1.31815 1.32671 1.33612 1.34283 1.36450 1.37303 1.39781 1.41375 1.41713 1.43046 1.43387 1.44065 1.44953 1.45904 1.46671 1.47680 1.49123 1.49643 1.51141 1.51765 1.52563 1.53476 1.54024 1.55339 1.55925 1.56283 1.56991 1.57453 1.58026 1.58410 1.58738 1.59657 1.60282 1.62051 1.62116 1.62965 1.63984 1.64372 1.65777 1.66563 1.67357 1.67561 1.68197 1.68977 1.69583 1.70193 1.70640 1.71522 1.71945 1.73780 1.74324 1.75194 1.75334 1.76642 1.77021 1.78252 1.79235 1.79894 1.80172 1.82076 1.84836 1.85519 1.85881 1.87020 1.87753 1.88766 1.90024 1.90874 1.91516 1.92847 1.93116 1.93751 1.94083 1.94482 1.96590 1.97530 1.97758 1.98773 1.99114 2.00049 2.01333 2.02667 2.03032 2.03905 2.05035 2.07365 2.08810 2.09184 2.10303 2.12420 2.14278 2.15236 2.16129 2.17086 2.18711 2.21137 2.22782 2.23030 2.23816 2.23952 2.25545 2.27881 2.28396 2.29888 2.31237 2.32904 2.33715 2.37027 2.38186 2.41081 2.42510 2.43732 2.43935 2.44220 2.45744 2.48552 2.49353 2.50558 2.51189 2.51524 2.52258 2.54543 2.58050 2.59295 2.60506 2.61413 2.63184 2.63960 2.64899 2.66212 2.67676 2.68813 2.70543 2.71013 2.72448 2.73669 2.75128 2.76196 2.77372 2.77566 2.78812 2.78990 2.80387 2.80704 2.81054 2.81917 2.82509 2.83251 2.84313 2.84874 2.85260 2.85725 2.87200 2.88153 2.89483 2.90356 2.92195 2.92794 2.93548 2.95392 2.96564 2.98371 2.99917 3.00611 3.01647 3.02789 3.03459 3.04421 3.05830 3.08915 3.09999 3.12673 3.13103 3.13774 3.15559 3.15955 3.16523 3.19618 3.20042 3.21922 3.24246 3.25576 3.29321 3.30035 3.32489 3.33289 3.33679 3.35509 3.37696 3.38118 3.41213 3.42085 3.45152 3.47211 3.51242 3.53409 3.55279 3.59113 3.61106 3.62738 3.65529 3.67152 3.75290 3.76162 3.78631 3.79797 3.81872 3.82783 3.83190 3.84373 3.87413 3.88654 3.89304 3.95370 3.98303 3.99765 3.99860 4.02293 4.03358 4.03707 4.04684 4.05271 4.10078 4.11643 4.13377 4.15960 4.17537 4.23777 4.26567 4.31422 4.36992 4.39929 4.49334 4.67526 4.76039 4.78814 4.80451 4.84198 4.91666 5.04455 5.08268 5.08923 5.09206 5.18159 5.22206 5.31405 5.36833 5.45289 5.46034 5.47567 5.67094 5.76957 5.80220 5.82247 5.89474 6.37894 6.46753 6.79335 23.60779 23.66023 23.83508 23.87167 23.89304 23.90382 23.92435 23.93270 23.94096 23.95658 23.99979 24.04546 24.08233 24.10260 24.18743 35.57915 35.59012 35.60734 35.67438 49.91212 49.92397 49.95573 49.97545 50.03302 66.81940 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 F O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.172933 0.024341 -0.042228 0.142923 0.166542 -0.462917 -0.414469 -0.331402 -0.114748 -0.183979 1.314160 -1.298928 0.247684 -0.680172 -0.140696 -0.179409 -0.244622 0.146315 -0.139910 -0.222331 0.248178 -0.187713 0.071795 0.030941 -0.254315 0.204082 0.217500 0.171467 0.210028 0.201092 0.172192 0.172236 0.176391 0.399938 0.210558 0.173033 0.189539 0.179838 -0.00000 -1.9388 5.1808 -2.5268 6.0814 -118.5791 -146.1061 -126.3639 -19.9124 10.6588 9.3979 11.7706 -15.7564 3.9858 -19.9124 10.6588 9.3979 -10.5561 23.8452 11.3884 17.5695 100.2899 -55.1718 -23.7854 -27.0581 39.0076 -34.3608 -3973.2072 -2304.7987 -1887.9845 -261.9965 -14.4201 -159.7324 62.5922 165.7102 -81.8740 -1044.6280 -816.8392 -670.9375 41.9476 4.6124 -78.7633 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-05-04T00:00:00.000 0 Electronic spectrum fluoxastrobin_E CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1274.6687226 RMSD=1.263e-09 PG=C01 [X(C15H13F1N4O5)] 0 1.1743520675 -2.3866425048 0.9406713745 0 1.1333712107 -0.056975593 -2.2722573739 0 -0.8135713919 -0.7314279265 1.7770527606 0 1.2542013615 2.6401567557 -1.6458185776 0 -1.9169295262 -2.2132417934 -0.8524085587 0 3.725413104 -1.3123202138 0.6033564949 0 0.1946528149 1.8367115795 -1.20013561 0 -0.8812444475 -1.4819375244 -1.3984247436 0 0.6800424426 1.0545520806 1.9400028668 0 2.9141474095 0.7147723818 1.3338149443 0 -1.91287278 0.3267050786 -0.1077086752 0 -1.849827039 0.0700699522 1.2652302842 0 -0.8956970996 -0.2498304878 -1.0331825804 0 0.2082765817 0.5927670229 -1.5390907913 0 2.3440700924 0.6965035059 -2.5415789463 0 -2.9832683476 1.0812755563 -0.5922112754 0 1.9624051569 2.1298595306 -2.7961702281 0 -2.8212581263 0.5277774234 2.1409852904 0 -3.9668963225 1.5517415867 0.27545172 0 -3.8885506732 1.2712633926 1.6391835934 0 0.4534178952 -0.248037281 1.6444207556 0 1.4404917961 -1.1019275521 1.2370166151 0 2.7787678445 -0.6402068226 1.0257705722 0 1.8948807231 1.4901860434 1.7598457405 0 -1.7796140612 -3.6019453071 -1.2070873776 0 2.8013296065 0.2337529026 -3.413984294 0 3.0041613758 0.6045789804 -1.6774765512 0 -3.0449385236 1.286208274 -1.6543154417 0 2.8377418401 2.7675740943 -2.9109935333 0 1.3165124361 2.2113183047 -3.6753152011 0 -2.730391589 0.3043435742 3.1966351926 0 -4.7937683321 2.1330761875 -0.1146684058 0 -4.6525061727 1.6343731645 2.3163942429 0 3.8326453562 1.1286034986 1.1958956894 0 2.1355648384 2.5259909915 1.962174083 0 -0.8532930953 -4.0088028217 -0.7953062481 0 -2.6393619286 -4.095574328 -0.755399668 0 -1.802609456 -3.724558238 -2.2922510445 Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H13FN4O5)] 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 0 335.18270319999976 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;8;9;10;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1744,-2.3866,.9407;1.1334,-.057,-2.2723;-.8136,-.7314,1.7771;1.2542,2.6402,-1.6458;-1.9169,-2.2132,-.8524;3.7254,-1.3123,.6034;.1947,1.8367,-1.2001;-.8812,-1.4819,-1.3984;.68,1.0546,1.94;2.9141,.7148,1.3338;-1.9129,.3267,-.1077;-1.8498,.0701,1.2652;-.8957,-.2498,-1.0332;.2083,.5928,-1.5391;2.3441,.6965,-2.5416;-2.9833,1.0813,-.5922;1.9624,2.1299,-2.7962;-2.8213,.5278,2.141;-3.9669,1.5517,.2755;-3.8886,1.2713,1.6392;.4534,-.248,1.6444;1.4405,-1.1019,1.237;2.7788,-.6402,1.0258;1.8949,1.4902,1.7598;-1.7796,-3.6019,-1.2071;2.8013,.2338,-3.414;3.0042,.6046,-1.6775;-3.0449,1.2862,-1.6543;2.8377,2.7676,-2.911;1.3165,2.2113,-3.6753;-2.7304,.3043,3.1966;-4.7938,2.1331,-.1147;-4.6525,1.6344,2.3164;3.8326,1.1286,1.1959;2.1356,2.526,1.9622;-.8533,-4.0088,-.7953;-2.6394,-4.0956,-.7554;-1.8026,-3.7246,-2.2923; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fluoxastrobin_E/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 fluoxastrobin_E CONF23 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 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1242 A 1092 A 1092 1593 1242 90 90 2381.1903503757 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448540464 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.968871 0.000000 2.718659 4.543389 0.000000 5.653761 2.771561 5.230613 0.000000 3.577880 3.996222 3.213602 5.851585 0.000000 2.788523 4.069856 4.724127 5.175688 5.896350 0.000000 4.835244 2.369955 4.059003 1.402427 4.580591 5.063127 0.000000 3.242736 2.617781 3.263664 4.648978 1.380429 5.025653 3.494325 0.000000 3.617295 4.379970 2.333915 3.962564 5.021982 4.082033 3.272285 4.473980 0.000000 3.577740 4.095182 4.022915 3.916726 6.057404 2.302352 3.882693 5.166785 2.339688 0.000000 4.241735 3.756605 2.424961 4.212861 2.646871 5.914582 2.813393 2.449774 3.383208 5.052594 0.000000 3.909787 4.629193 1.406480 4.971372 3.114869 5.782074 3.657725 3.231399 2.797278 4.807889 1.398141 0.000000 3.570318 2.385292 2.852386 3.653685 2.220491 5.016154 2.360168 1.285184 3.608906 4.587816 1.491154 2.509064 0.000000 3.994922 1.347404 3.714091 2.301555 3.586324 4.537586 1.289370 2.347603 3.541172 3.948444 2.572726 3.517559 1.478063 0.000000 4.795842 1.451226 5.537171 2.401664 5.429183 3.979208 2.778406 4.056484 4.793930 3.917142 4.917524 5.698508 3.696877 2.361643 0.000000 5.626899 4.589651 3.688752 4.636415 3.472553 7.222540 3.322565 3.411531 4.453388 6.214774 1.396376 2.399441 2.514807 3.364696 5.685826 0.000000 5.914711 2.396671 6.066909 1.444045 6.139216 5.149134 2.399627 4.804697 5.023154 4.468228 5.049453 5.938924 4.115799 2.649504 1.504990 5.515129 0.000000 5.089155 5.954640 2.397676 5.950748 4.158293 6.972027 4.687442 4.508884 3.546405 5.794943 2.433561 1.385684 3.793125 4.767102 6.973915 2.793380 7.058726 0.000000 6.510439 5.923810 4.172664 5.668844 4.432779 8.214743 4.424597 4.639646 4.961045 7.012090 2.422094 2.767128 3.793475 4.652340 6.963863 1.393449 6.702663 2.416858 0.000000 6.284996 6.502560 3.672231 6.254039 4.715623 8.106805 5.005399 5.084395 4.583612 6.832250 2.801272 2.395642 4.290972 5.229319 7.526931 2.415524 7.392106 1.394163 1.394479 0.000000 2.364031 3.979850 1.362542 4.450685 3.964181 3.594783 3.536190 3.544396 1.354794 2.660577 2.999936 2.355826 2.998279 3.301786 4.689277 4.310500 5.258354 3.401760 4.965124 4.600108 0.000000 1.345044 3.674405 2.347277 4.727435 4.107675 2.380474 4.015897 3.532763 2.392254 2.341245 3.885142 3.492932 3.367143 3.478091 4.281191 5.261379 5.194558 4.651409 6.099706 5.847433 1.367268 0.000000 2.373063 3.731552 3.671192 4.496941 5.296373 1.235438 4.215143 4.470003 2.848276 1.396133 4.922518 4.688894 4.230056 3.834862 3.834285 6.227554 4.790297 5.828223 7.132433 6.962983 2.437986 1.431361 0.000000 4.027407 4.385369 3.503081 3.651226 5.921921 3.541519 3.431085 5.149278 1.303098 1.349694 4.397776 4.035370 4.314625 3.812214 4.397040 5.430996 4.601198 4.828402 6.047119 5.788831 2.261097 2.683071 2.420474 0.000000 3.849123 4.710295 4.251847 6.954161 1.439844 6.231004 5.785911 2.310435 6.134905 6.864520 4.081750 4.427299 3.471055 4.653767 6.104285 4.874363 7.027196 5.417492 5.791599 6.024702 4.936216 4.753190 5.876767 6.945099 0.000000 5.336343 2.042094 6.398902 3.363153 5.900121 4.402647 3.776952 4.535132 5.817108 4.773437 5.758802 6.599629 4.423808 3.219944 1.088263 6.491708 2.163495 7.909338 7.820353 8.447806 5.597524 5.026702 4.525012 5.400814 6.369303 0.000000 4.376106 2.071539 5.319189 2.684574 5.730444 3.065437 3.104729 4.419027 4.323212 3.014651 5.169005 5.701441 4.044011 2.799332 1.091258 6.103635 2.159447 6.965778 7.301143 7.678163 4.274137 3.721760 2.984600 3.718869 6.387536 1.787208 0.000000 6.166539 4.432185 4.563348 4.507311 3.763191 7.595202 3.317271 3.522738 5.181532 6.690752 2.143411 3.380981 2.713754 3.328295 5.493305 1.083451 5.204716 3.876797 2.155114 3.399859 5.047184 5.846544 6.693989 6.008321 5.069034 6.195397 6.087427 0.000000 6.645911 3.360200 6.895860 2.030887 7.187016 5.457486 3.283209 5.846116 5.578734 4.715743 6.031964 6.833058 5.154558 3.677770 2.160905 6.488799 1.089072 7.909707 7.611490 8.257486 5.960764 5.842203 5.207164 4.933300 8.049475 2.583520 2.495558 6.195128 0.000000 6.516808 2.673438 6.551742 2.075245 6.164469 6.043663 2.743249 4.863590 5.768449 5.466578 5.168028 6.246570 4.234618 2.900233 2.153113 5.410235 1.093942 7.333813 6.630084 7.498019 5.923931 5.926548 5.689428 5.513213 7.033646 2.486713 3.069386 4.895153 1.791018 0.000000 5.251457 6.705818 2.600430 6.691963 4.836808 7.142556 5.498693 5.265427 3.711199 5.958135 3.404045 2.135557 4.643767 5.580865 7.670140 3.875942 7.827424 1.082856 3.408557 2.168392 3.584848 4.818088 5.996304 4.986354 5.962872 8.620047 7.532078 4.959306 8.624079 8.199859 0.000000 7.560427 6.677013 5.256040 6.259352 5.264118 9.217525 5.113748 5.479434 5.945376 7.970047 3.400380 3.850572 4.660136 5.424204 7.674788 2.147613 7.268861 3.399376 1.083449 2.153633 6.024704 7.152503 8.144630 6.976040 6.570310 8.495789 8.098542 2.479134 8.152421 7.072472 4.308888 0.000000 7.212036 7.575801 4.541511 7.183309 5.685845 9.044724 5.991817 6.142775 5.377168 7.685400 3.884825 3.377425 5.374337 6.291019 8.569223 3.398861 8.375015 2.146810 2.154608 1.083555 5.483200 6.765872 7.878024 6.572580 6.934512 9.505716 8.696898 4.297910 9.203996 8.477183 2.497664 2.485704 0.000000 4.414591 4.551897 5.038332 4.124137 6.958527 2.514102 4.413318 5.980483 3.240075 1.016817 5.945873 5.780640 5.406116 4.572015 4.046144 7.046719 4.520719 6.747490 7.865056 7.735226 3.676342 3.270987 2.065984 2.050296 7.723333 4.807844 3.035993 7.446456 4.532394 5.588550 6.910558 8.783027 8.573746 0.000000 5.108950 5.060288 4.398006 3.715837 6.841412 4.371114 3.773917 6.038067 2.069824 2.069188 5.050853 4.732930 5.085852 4.439668 4.865623 5.900385 4.777944 5.347422 6.405796 6.161869 3.259727 3.764409 3.363833 1.082477 7.932493 5.882234 4.206345 6.438453 4.929420 5.705362 5.489731 7.244537 6.855535 2.328080 0.000000 3.123518 4.663170 4.166509 7.026633 2.087731 5.494709 5.952488 2.597996 5.955720 6.406163 4.515764 4.677189 3.766730 4.780648 5.950841 5.521498 7.043777 5.751109 6.462252 6.558859 4.669381 4.223945 5.277843 6.657337 1.092322 6.181668 6.077950 5.794683 8.001197 7.189744 6.169467 7.328935 7.480784 7.232970 7.696785 0.000000 4.510157 5.731025 4.589587 7.830885 2.018538 7.078353 6.589495 3.214896 6.693836 7.638437 4.528117 4.696691 4.231699 5.541097 7.140661 5.190826 8.006062 5.458710 5.892129 6.008115 5.488895 5.438460 6.668453 7.621452 1.089430 7.443942 7.402096 5.471392 9.041463 7.996983 5.914909 6.621789 6.805951 8.543212 8.604084 1.788621 0.000000 4.593921 4.698036 5.147452 7.090244 2.090525 6.690476 6.009118 2.584025 6.849484 7.423194 4.604033 5.201645 3.805454 4.821847 6.066540 5.232603 6.978788 6.226844 6.254325 6.690707 5.716051 5.463664 6.442943 7.568651 1.092311 6.174364 6.498032 5.201742 8.003967 6.846636 6.871732 6.928259 7.621002 8.214405 8.525181 1.795227 1.788776 0.000000 C15H13FN4O5 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 0 335.18270319999976 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;8;9;10;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8019,-2.6816,.6212;-1.5068,1.0757,1.688;1.1754,-1.5555,-.8664;-1.7129,2.7883,-.4813;1.8987,-.9504,2.2057;-3.4446,-2.0676,-.0233;-.5345,2.0705,-.2307;.7311,-.2247,2.0803;-.393,-.5077,-2.2409;-2.6681,-.7847,-1.7704;1.8398,.588,.0526;2.0417,-.4474,-.8649;.7193,.5219,1.0343;-.5164,1.299,.8022;-2.7984,1.6231,1.3165;2.7479,1.6487,.0651;-2.5752,2.9609,.6641;3.1172,-.4521,-1.7387;3.833,1.6609,-.8091;4.02,.6098,-1.7062;-.1271,-1.3107,-1.1827;-1.1052,-1.8996,-.4304;-2.4901,-1.6366,-.6787;-1.6493,-.2629,-2.4856;1.8033,-1.8464,3.3288;-3.3684,1.7082,2.2396;-3.2852,.9217,.637;2.6039,2.4569,.7721;-3.5017,3.3814,.2757;-2.1043,3.6608,1.3605;3.2328,-1.2758,-2.432;4.5318,2.4886,-.7861;4.8636,.6155,-2.3863;-3.6245,-.5326,-2.0063;-1.9259,.3851,-3.3074;.9979,-2.5673,3.1715;2.7639,-2.3591,3.3639;1.6414,-1.287,4.2529; 0.3023923 0.2120242 0.1998606 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= 1092 RedAO= T EigKep= 1.40D-06 NBF= 1092 NBsUse= 1087 1.00D-06 EigRej= 9.39D-07 NBFU= 1087 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= 1231 1231 1231 1231 1231 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1274.67266535953 -1274.75713806994 -0.084472710410 -1274.75722337323 -0.000085303283 -1274.75762571433 -0.000402341105 -1274.75768924039 -0.000063526059 -1274.75769483986 -0.000005599473 -1274.75769549665 -0.000000656788 -1274.75769556817 -0.000000071519 -1274.75769557709 -0.000000008922 -1274.75769557809 -0.000000000997 -1274.75769557793 0.000000000161 -1274.75769557789 0.000000000039 -1274.75769558 12 1.269418832502e+03 -7.747967087366e+03 2.822631711277e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321514684 LenY= 11319970878 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. PT17998.300S Wed May 4 18:35:54 2022 -24.71476 -19.18950 -19.18558 -19.18333 -19.17993 -19.11641 -14.39408 -14.38556 -14.37013 -14.33848 -10.30615 -10.30068 -10.28580 -10.27928 -10.27593 -10.25250 -10.24167 -10.23182 -10.22654 -10.21200 -10.20539 -10.18808 -10.18517 -10.18452 -10.18091 -1.25171 -1.12331 -1.11375 -1.10879 -1.07202 -1.06779 -1.01116 -0.92725 -0.91585 -0.87558 -0.86895 -0.81352 -0.77499 -0.76248 -0.75654 -0.72355 -0.69788 -0.68884 -0.67850 -0.64372 -0.62328 -0.60439 -0.59903 -0.59133 -0.56975 -0.55775 -0.54810 -0.53965 -0.53304 -0.52335 -0.51833 -0.49429 -0.49294 -0.48695 -0.47606 -0.47319 -0.46780 -0.46292 -0.45864 -0.44777 -0.44657 -0.43590 -0.43260 -0.42840 -0.41851 -0.41380 -0.40659 -0.39541 -0.38556 -0.38513 -0.37631 -0.36615 -0.36012 -0.35441 -0.33887 -0.32253 -0.31552 -0.30353 -0.30031 -0.29934 -0.28486 -0.26937 -0.26097 -0.25504 -0.24615 -0.06688 -0.05570 -0.03292 -0.02762 -0.02028 0.00104 0.01085 0.01138 0.01777 0.02389 0.02923 0.03238 0.03473 0.03898 0.04179 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1.64854 1.65623 1.66544 1.67100 1.68981 1.69223 1.70024 1.70512 1.71089 1.71966 1.73131 1.74402 1.75121 1.76569 1.77109 1.77766 1.79121 1.79445 1.80331 1.80573 1.82230 1.83357 1.83714 1.84532 1.85895 1.86722 1.87133 1.88140 1.89190 1.90265 1.91460 1.92114 1.92745 1.93370 1.93934 1.95419 1.95763 1.96337 1.96624 1.97090 1.98164 1.98969 1.99500 2.00366 2.01145 2.02032 2.02837 2.03182 2.03857 2.05227 2.06346 2.06697 2.08360 2.09025 2.09210 2.10008 2.10669 2.11189 2.11902 2.12928 2.14129 2.14753 2.15797 2.16596 2.17136 2.17407 2.17995 2.18894 2.19574 2.19859 2.22002 2.23336 2.23724 2.25166 2.25550 2.26991 2.28515 2.28784 2.29844 2.31677 2.33657 2.34792 2.35190 2.37601 2.38078 2.39053 2.40730 2.41181 2.42314 2.43742 2.43998 2.45004 2.46735 2.47071 2.48950 2.50508 2.51111 2.52270 2.53716 2.55128 2.55549 2.57556 2.57997 2.58528 2.60189 2.60696 2.62191 2.63719 2.65107 2.65980 2.67248 2.68659 2.69186 2.70411 2.72351 2.73556 2.75200 2.76114 2.76642 2.77017 2.78100 2.78241 2.80039 2.80814 2.81895 2.83407 2.83690 2.84163 2.84823 2.85604 2.86687 2.87541 2.88476 2.89197 2.90207 2.90966 2.91034 2.91793 2.92327 2.92697 2.93254 2.93844 2.94219 2.94610 2.95258 2.95461 2.96431 2.96574 2.97996 2.98657 2.99639 3.00630 3.02487 3.02733 3.03226 3.04623 3.05473 3.05983 3.07084 3.07808 3.08982 3.09637 3.10945 3.11511 3.11654 3.12836 3.14202 3.14804 3.16028 3.17113 3.18327 3.18526 3.19026 3.19972 3.20827 3.22078 3.22472 3.23446 3.23866 3.24833 3.25544 3.26093 3.26993 3.27123 3.27902 3.28642 3.29813 3.30291 3.30493 3.31342 3.32117 3.32730 3.33838 3.34034 3.35062 3.35743 3.36668 3.37616 3.38251 3.38379 3.39481 3.41143 3.41435 3.41820 3.42295 3.43266 3.43525 3.44163 3.45347 3.47246 3.47416 3.47938 3.48938 3.49713 3.51189 3.51509 3.51915 3.53024 3.53486 3.54112 3.55025 3.56242 3.56907 3.57414 3.58239 3.59028 3.60122 3.60202 3.60379 3.60915 3.62072 3.63692 3.64629 3.64934 3.65860 3.66935 3.67903 3.68400 3.69487 3.69710 3.71007 3.71906 3.72931 3.73523 3.74914 3.75591 3.76836 3.77787 3.78253 3.79069 3.79660 3.80494 3.81139 3.81606 3.81937 3.82888 3.83684 3.84334 3.85424 3.86936 3.88130 3.90543 3.91996 3.92408 3.93495 3.94859 3.97086 3.97438 3.98490 4.01664 4.03152 4.04843 4.05733 4.07100 4.08538 4.09983 4.10651 4.11047 4.11851 4.13683 4.14448 4.14740 4.17018 4.17728 4.18394 4.19190 4.20090 4.21079 4.22070 4.23084 4.23614 4.24383 4.24966 4.26519 4.27090 4.27421 4.28098 4.28893 4.29459 4.30899 4.31280 4.32422 4.33666 4.34368 4.34764 4.35438 4.36597 4.36891 4.38115 4.38971 4.40187 4.40584 4.41509 4.41975 4.43214 4.43817 4.44461 4.45113 4.46135 4.46930 4.47672 4.49089 4.49672 4.50645 4.51341 4.51621 4.52317 4.54050 4.54603 4.57132 4.57747 4.58453 4.60242 4.61694 4.62908 4.63643 4.64659 4.64899 4.65900 4.68266 4.69065 4.69563 4.71277 4.72283 4.73812 4.74344 4.75649 4.76273 4.77554 4.78777 4.80720 4.81293 4.82014 4.83320 4.83938 4.84700 4.86992 4.87588 4.89844 4.95568 4.97962 4.98947 5.00120 5.02310 5.04740 5.06955 5.09064 5.09336 5.11229 5.15756 5.18520 5.19846 5.20368 5.24662 5.25069 5.28044 5.29022 5.31387 5.31815 5.34226 5.34657 5.37386 5.38783 5.40999 5.41952 5.42296 5.43493 5.44475 5.49051 5.49288 5.50265 5.54216 5.54868 5.56151 5.57139 5.58887 5.60003 5.62550 5.63779 5.65420 5.65804 5.67941 5.69048 5.69720 5.71374 5.71981 5.73886 5.77783 5.79668 5.81870 5.82483 5.84482 5.87359 5.89135 5.90943 5.91372 5.92907 5.93657 5.94715 5.98151 6.00108 6.01673 6.02976 6.05070 6.06120 6.10814 6.12846 6.18220 6.20057 6.25409 6.28006 6.34492 6.35654 6.41302 6.43287 6.46067 6.46558 6.56720 6.59350 6.61510 6.62218 6.62536 6.63643 6.70927 6.74514 6.76552 6.77278 6.80733 6.86139 6.92153 6.96814 7.00031 7.05540 7.06829 7.09711 7.10816 7.12714 7.15424 7.16233 7.18770 7.20925 7.24588 7.28142 7.28457 7.30949 7.32235 7.32659 7.33496 7.34061 7.36041 7.36161 7.37169 7.38411 7.39733 7.41032 7.41736 7.44969 7.45625 7.47087 7.47936 7.48428 7.50749 7.52906 7.53996 7.54413 7.57144 7.58287 7.61905 7.62746 7.64279 7.64555 7.66690 7.68122 7.68749 7.70632 7.73691 7.75201 7.78148 7.80092 7.86307 7.88945 7.93724 7.94888 7.95173 7.95644 7.97443 7.98085 7.99223 8.02961 8.03981 8.06297 8.10643 8.11599 8.13972 8.14810 8.16892 8.19727 8.29158 8.30584 8.33856 8.34895 8.39096 8.41550 8.46243 8.48135 8.49691 8.54926 8.59287 8.63038 8.83817 8.92302 9.38398 10.30619 10.32370 10.33957 10.41312 10.46697 10.50746 10.55453 10.58239 10.58763 10.63852 10.72086 10.76557 11.04047 11.08877 11.13455 11.16627 11.21209 11.28459 11.38057 11.67719 14.39945 14.42033 14.42982 14.43390 14.43815 14.45184 14.48458 14.49463 14.50268 14.51283 14.52106 14.55305 14.57749 14.66234 14.69402 14.81225 14.87848 14.93984 15.01054 15.03726 15.05819 15.08160 15.12821 15.13650 15.18033 19.34869 19.37194 19.41338 19.50467 19.77546 24.07915 24.26914 24.30420 24.53682 24.61670 24.95133 24.98377 25.03828 25.12171 25.18802 25.21968 25.37994 25.41763 25.59429 25.80045 36.15617 36.25935 36.27666 36.37647 50.25912 50.26092 50.29634 50.33431 50.43102 67.06316 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 F O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.578604 -0.634475 -0.806399 -0.517157 -0.249626 -0.899847 -0.742675 -0.781752 -1.075039 -0.754670 0.781085 0.315727 0.432535 0.968314 0.147766 -0.169976 -0.045759 -0.153371 -0.361922 -0.267871 1.434440 0.178636 0.976413 0.597382 -0.156814 0.170892 0.217569 0.164278 0.176783 0.178325 0.161352 0.160203 0.159951 0.263886 0.210451 0.171004 0.161405 0.167560 -0.00000 -1.7697 5.0148 -2.5220 5.8857 -118.7776 -145.4240 -126.1958 -19.9568 10.7184 9.0907 11.3548 -15.2915 3.9367 -19.9568 10.7184 9.0907 -10.0255 22.0430 10.6367 17.4190 97.7312 -54.1019 -24.4462 -26.1939 37.4106 -33.1912 -3978.6327 -2295.6597 -1891.5755 -260.0487 -8.0144 -158.6058 60.1382 163.3611 -78.1513 -1045.6047 -818.8228 -670.9912 40.4001 6.0131 -76.8273 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-05-04T00:00:00.000 0 Single Point fluoxastrobin_E CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1274.7576956 RMSD=4.420e-09 Dipole=0.4460906,2.2083516,-0.5349573 Quadrupole=4.6449535,-9.8827316,5.2377781,18.5730202,-3.4696614,1.8813109 PG=C01 [X(C15H13F1N4O5)] 0 1.1743520675 -2.3866425048 0.9406713745 0 1.1333712107 -0.056975593 -2.2722573739 0 -0.8135713919 -0.7314279265 1.7770527606 0 1.2542013615 2.6401567557 -1.6458185776 0 -1.9169295262 -2.2132417934 -0.8524085587 0 3.725413104 -1.3123202138 0.6033564949 0 0.1946528149 1.8367115795 -1.20013561 0 -0.8812444475 -1.4819375244 -1.3984247436 0 0.6800424426 1.0545520806 1.9400028668 0 2.9141474095 0.7147723818 1.3338149443 0 -1.91287278 0.3267050786 -0.1077086752 0 -1.849827039 0.0700699522 1.2652302842 0 -0.8956970996 -0.2498304878 -1.0331825804 0 0.2082765817 0.5927670229 -1.5390907913 0 2.3440700924 0.6965035059 -2.5415789463 0 -2.9832683476 1.0812755563 -0.5922112754 0 1.9624051569 2.1298595306 -2.7961702281 0 -2.8212581263 0.5277774234 2.1409852904 0 -3.9668963225 1.5517415867 0.27545172 0 -3.8885506732 1.2712633926 1.6391835934 0 0.4534178952 -0.248037281 1.6444207556 0 1.4404917961 -1.1019275521 1.2370166151 0 2.7787678445 -0.6402068226 1.0257705722 0 1.8948807231 1.4901860434 1.7598457405 0 -1.7796140612 -3.6019453071 -1.2070873776 0 2.8013296065 0.2337529026 -3.413984294 0 3.0041613758 0.6045789804 -1.6774765512 0 -3.0449385236 1.286208274 -1.6543154417 0 2.8377418401 2.7675740943 -2.9109935333 0 1.3165124361 2.2113183047 -3.6753152011 0 -2.730391589 0.3043435742 3.1966351926 0 -4.7937683321 2.1330761875 -0.1146684058 0 -4.6525061727 1.6343731645 2.3163942429 0 3.8326453562 1.1286034986 1.1958956894 0 2.1355648384 2.5259909915 1.962174083 0 -0.8532930953 -4.0088028217 -0.7953062481 0 -2.6393619286 -4.095574328 -0.755399668 0 -1.802609456 -3.724558238 -2.2922510445