Gaussian 16 GINC-GASCONES ALCAMI Optimization Triflumezopyrim CONF4 octanol EM64L-G16RevC.01 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 102 102 716 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C20H13F3N4O2)] C1[X(C20H13F3N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 385.2348095999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3297,1.528,-1.9635;3.3589,2.3822,-1.9817;4.7518,2.9276,-.44;-.0068,1.3431,1.1788;.8861,-3.1645,.2299;-1.6866,-.1774,1.0464;-1.2522,-2.4253,.5886;-3.4869,1.572,-2.3497;-5.3819,2.0571,-1.0305;-2.1376,-1.4343,.8543;.5948,-.8734,.697;-2.6479,.8992,1.2589;-.3142,.174,.983;.197,-2.1911,.4909;2.0324,-.5531,.6088;-3.5038,-1.7595,.9146;-1.6668,-3.7047,.3845;-3.3903,1.2674,.0065;2.4808,.4639,-.2346;-3.9159,-3.0474,.7105;2.9729,-1.2538,1.3596;-2.9782,-4.0478,.4359;3.83,.7722,-.3149;4.3239,-.9509,1.2706;4.7618,.0635,.4375;-2.8202,1.2229,-1.2583;-4.7062,1.7028,.0535;4.3089,1.8969,-1.1771;-4.7364,1.974,-2.1824;-2.085,1.7558,1.622;-3.3385,.6312,2.0596;-4.2375,-.9998,1.1257;-.8819,-4.4142,.1798;1.7618,1.0024,-.8354;-4.9701,-3.2824,.7631;2.6506,-2.0375,2.0323;-3.2706,-5.0728,.266;5.0389,-1.5065,1.8626;5.8182,.2951,.3852;-1.7977,.8912,-1.4074;-5.2329,1.7615,1.0013;-5.2836,2.257,-3.0739; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476335/Gau-3308221.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476335/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Triflumezopyrim CONF4 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3404 1.3362 1.3423 1.2246 1.2209 1.349 1.4589 1.4181 1.3553 1.4713 1.3603 1.3257 1.3232 1.3256 1.3231 1.4056 1.416 1.3918 1.4755 1.5018 1.0874 1.0908 1.3952 1.3925 1.3675 1.0771 1.3565 1.0777 1.3881 1.3868 1.3863 1.0808 1.3984 1.0813 1.3874 1.0819 1.0793 1.3917 1.4959 1.3837 1.0819 1.0828 1.0852 1.0859 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.2055 123.2363 117.4716 122.6913 121.2042 116.1022 116.7976 116.5213 119.3896 122.3071 118.3029 123.145 118.4893 118.3654 112.6582 106.7894 110.0446 109.9555 111.0626 106.0312 118.1885 125.2613 116.5501 116.3112 128.6987 114.9862 120.4976 121.1045 118.3979 120.295 120.4832 119.2213 121.7936 115.1981 123.0082 123.2964 121.1823 115.5119 120.6611 119.044 120.2909 120.0633 119.4231 120.5136 120.8804 119.9002 119.2149 118.3406 119.7463 121.9132 120.4667 120.8128 118.6944 120.4517 119.7604 119.7861 119.1394 121.2127 119.6474 122.3527 116.1802 121.4658 122.6718 116.8727 120.4547 106.748 106.393 112.028 106.6439 113.1076 111.4965 126.1444 116.8846 116.9703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 39 176.6434 -3.1198 0.1162 -179.647 -72.3948 166.7912 52.1372 104.3316 -16.4824 -131.1364 -179.6594 0.2249 3.757 -176.3587 -0.3584 179.4143 -179.7857 -0.013 -179.1073 0.2383 0.3471 179.6928 0.0459 179.9386 -179.4173 0.4754 0.1645 179.7661 -0.1556 -179.8371 0.1246 -179.5403 0.0131 179.6944 179.865 -0.3839 0.0993 179.8505 179.5324 -0.3428 -0.6714 179.4534 179.373 0.1246 -0.4234 -179.6718 -53.2752 126.7654 126.5309 -53.4285 -34.1336 147.0354 84.8514 -93.9796 -158.1051 23.064 179.6674 -1.0558 -0.372 178.9047 179.8422 -0.9317 -0.1181 179.1081 -0.2148 179.815 -179.9691 0.0607 -0.1581 179.8261 179.9577 -0.0581 -178.9335 1.4857 -0.0417 -179.6225 178.8073 -1.5395 -0.11 179.5432 0.5309 -177.5856 -178.7369 3.1467 0.2417 -179.7422 -179.7885 0.2276 0.4563 179.9687 -178.7751 0.7373 -0.1905 -179.9079 177.9653 -1.7521 -130.9604 -10.2561 109.9252 50.8903 171.5947 -68.2241 -0.2986 179.4233 -179.8109 -0.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 745 A 716 A 1148 745 2686.6458087694 42 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= 716 RedAO= T EigKep= 1.55D-06 NBF= 716 NBsUse= 711 1.00D-06 EigRej= 9.76D-07 NBFU= 711 Berny optimization. local minimum Step number 96 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00155 0.00485 0.00666 0.00933 0.01231 0.01324 0.01535 0.01608 0.01646 0.01720 0.01860 0.02034 0.02111 0.02142 0.02166 0.02188 0.02237 0.02254 0.02271 0.02300 0.02342 0.02373 0.02388 0.02393 0.02403 0.02432 0.02539 0.02610 0.02701 0.02803 0.03046 0.03431 0.03929 0.04680 0.05262 0.06227 0.10157 0.11104 0.11583 0.13403 0.14100 0.15666 0.15806 0.15945 0.15994 0.16004 0.16020 0.16033 0.16060 0.16145 0.16419 0.19107 0.21392 0.22087 0.22136 0.22371 0.22840 0.22977 0.23173 0.23506 0.23949 0.24067 0.24549 0.24604 0.24949 0.25027 0.25171 0.25600 0.25792 0.26720 0.27319 0.30118 0.31567 0.32516 0.32922 0.34639 0.34804 0.35145 0.35287 0.35482 0.35639 0.35752 0.35797 0.35827 0.35898 0.35930 0.36073 0.36117 0.36425 0.36579 0.37823 0.38668 0.41484 0.42098 0.42522 0.43530 0.44428 0.44495 0.45636 0.45989 0.47147 0.47607 0.48098 0.48408 0.49490 0.50696 0.51538 0.52568 0.53961 0.54828 0.55198 0.56163 0.57346 0.58909 0.60008 0.63535 0.71304 0.86454 1.28334 -7.20489987e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.56403 2.56159 2.58071 2.33574 2.32759 2.56899 2.78604 2.70618 2.58694 2.81731 2.58852 2.52760 2.52287 2.52769 2.52215 2.66622 2.69178 2.64428 2.80368 2.85295 2.05672 2.05935 2.64669 2.64973 2.59770 2.03646 2.57708 2.03875 2.63458 2.63189 2.63249 2.04365 2.65378 2.04715 2.63193 2.04612 2.04331 2.63776 2.83268 2.62965 2.04853 2.04653 2.05119 2.05367 2.05032 2.08961 2.15126 2.04205 2.14275 2.11034 2.03006 2.03377 2.03020 2.07508 2.14164 2.06645 2.14149 2.07302 2.06867 1.98208 1.84877 1.90641 1.91140 1.93741 1.87269 2.05475 2.18530 2.04308 2.02703 2.24560 2.01032 2.10590 2.11180 2.06547 2.10023 2.09148 2.09144 2.12487 1.99488 2.16344 2.14639 2.11408 2.02249 2.09977 2.09094 2.09246 2.09545 2.08598 2.10175 2.11267 2.08418 2.08633 2.06897 2.08781 2.12639 2.11316 2.08332 2.08580 2.10161 2.09088 2.09069 2.07367 2.10373 2.10578 2.13563 2.03396 2.11358 2.13997 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0.00004 -0.00009 0.00008 -0.00002 -0.00006 0.00008 -0.00010 0.00010 0.00014 0.00007 0.00011 -0.00001 -0.00012 0.00005 -0.00006 0.00023 0.00015 0.00017 0.00009 -0.00013 -0.00039 -0.00007 -0.00033 0.00015 0.00018 0.00014 0.00017 0.00015 0.00018 -0.00035 -0.00013 -0.00010 0.00012 0.00036 0.00017 0.00010 -0.00008 -0.00000 0.00001 -0.00004 -0.00003 0.00005 0.00004 0.00007 0.00005 0.00002 0.00003 -0.00000 0.00001 -0.00004 -0.00000 -0.00001 0.00003 -0.00003 0.00044 -0.00024 0.00022 -0.00006 -0.00005 -0.00007 -0.00006 0.00001 -0.00013 0.00020 0.00006 0.00014 0.00008 -0.00032 -0.00038 0.00017 0.00031 0.00018 0.00062 0.00076 0.00063 -0.00014 -0.00007 0.00000 0.00006 2.56410 2.56156 2.58074 2.33574 2.32760 2.56899 2.78607 2.70616 2.58694 2.81733 2.58852 2.52760 2.52287 2.52770 2.52214 2.66621 2.69178 2.64431 2.80368 2.85296 2.05672 2.05933 2.64672 2.64974 2.59770 2.03646 2.57708 2.03875 2.63458 2.63188 2.63246 2.04365 2.65377 2.04715 2.63194 2.04611 2.04331 2.63778 2.83259 2.62963 2.04853 2.04652 2.05118 2.05366 2.05031 2.08963 2.15127 2.04203 2.14276 2.11034 2.03005 2.03376 2.03019 2.07506 2.14166 2.06646 2.14144 2.07302 2.06873 1.98213 1.84874 1.90640 1.91138 1.93739 1.87271 2.05473 2.18528 2.04312 2.02700 2.24563 2.01034 2.10589 2.11184 2.06544 2.10022 2.09150 2.09142 2.12487 1.99489 2.16343 2.14640 2.11407 2.02249 2.09978 2.09097 2.09242 2.09545 2.08598 2.10174 2.11269 2.08419 2.08630 2.06897 2.08781 2.12638 2.11318 2.08335 2.08574 2.10162 2.09086 2.09070 2.07365 2.10373 2.10580 2.13563 2.03395 2.11360 2.13998 2.03759 2.10561 1.86126 1.84735 1.96708 1.84856 1.97161 1.95857 2.20429 2.03921 2.03968 -3.09784 0.04757 0.06888 -3.06890 -1.36998 2.81482 0.80284 1.74803 -0.35035 -2.36233 3.08462 -0.06810 -0.03249 3.09799 -0.01725 3.12069 3.13435 -0.01089 3.13133 -0.03104 -0.01984 3.10097 0.00331 -3.13952 -3.12890 0.01146 0.00269 3.14003 -0.00612 3.13935 0.00421 -3.13499 0.00273 3.14044 -3.13416 0.01680 0.01123 -3.12099 -3.13888 0.01476 0.00002 -3.12953 -3.13486 0.03061 0.00942 -3.10829 -0.85579 2.29116 2.28322 -0.85302 -0.63707 2.52813 1.42550 -1.69248 -2.79306 0.37214 -3.13499 0.00094 0.00138 3.13732 3.13811 -0.00621 0.00176 3.14062 -0.00401 -3.14062 3.12821 -0.00839 0.00415 3.14064 -3.13608 0.00040 -3.11576 0.03028 0.00337 -3.13377 3.11257 -0.03150 -0.00701 3.13210 -0.00576 -3.10127 3.14149 0.04599 -0.00368 -3.14004 3.13288 -0.00348 -0.00059 3.13894 -3.13945 0.00008 0.00687 -3.13825 3.10231 -0.04281 -2.62904 -0.51784 1.57054 0.55791 2.66911 -1.52570 -0.00368 3.14144 3.13998 0.00191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.001717 0.000429 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.559146e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3568 1.3555 1.3657 1.236 1.2317 1.3595 1.4743 1.432 1.3689 1.4909 1.3698 1.3375 1.335 1.3376 1.3347 1.4109 1.4244 1.3993 1.4836 1.5097 1.0884 1.0898 1.4006 1.4022 1.3746 1.0777 1.3637 1.0789 1.3942 1.3927 1.3931 1.0815 1.4043 1.0833 1.3928 1.0828 1.0813 1.3958 1.499 1.3916 1.084 1.083 1.0854 1.0868 1.085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.7256 123.2584 117.001 122.7702 120.9136 116.3139 116.5266 116.3221 118.8936 122.7069 118.3991 122.6982 118.7754 118.5262 113.5649 105.9267 109.2294 109.515 111.0052 107.2972 117.7283 125.2084 117.0598 116.1405 128.6635 115.1831 120.6594 120.9971 118.3428 120.3341 119.8329 119.8309 121.7459 114.2983 123.9558 122.9788 121.1281 115.8804 120.308 119.8021 119.8891 120.0603 119.5179 120.4212 121.0468 119.4148 119.5382 118.5435 119.6226 121.8332 121.0754 119.3657 119.5077 120.4137 119.7986 119.7877 118.8123 120.5349 120.6525 122.3626 116.5375 121.0995 122.6114 116.7463 120.6422 106.6355 105.8449 112.7059 105.9195 112.9652 112.2194 126.2954 116.8381 116.8661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 -177.5146 2.7057 3.9351 -175.8447 -78.4829 161.2882 46.0105 100.1566 -20.0723 -135.35 176.7447 -3.8979 -1.8424 177.515 -0.9793 178.81 179.5913 -0.6194 179.4165 -1.7778 -1.1296 177.6761 0.1883 -179.8816 -179.2765 0.6536 0.1512 179.9079 -0.3453 179.8669 0.2422 -179.6186 0.1518 179.9396 -179.5799 0.9547 0.6394 -178.8261 -179.8437 0.8524 -0.0016 -179.3055 -179.6275 1.7456 0.53 -178.0969 -49.0259 131.2959 130.8228 -48.8554 -36.5099 144.841 81.6672 -96.9818 -160.0394 21.3116 -179.602 0.0617 0.0846 179.7482 179.7801 -0.3655 0.0946 179.949 -0.2298 -179.9446 179.2357 -0.4791 0.235 179.943 -179.6881 0.0198 -178.5213 1.733 0.1934 -179.5523 178.3395 -1.805 -0.4009 179.4546 -0.3286 -177.7144 180.0081 2.6223 -0.2073 -179.9085 179.5049 -0.1963 -0.0344 179.8552 -179.8885 0.0011 0.3851 -179.8133 177.7673 -2.4312 -150.6425 -29.6878 89.9749 31.9302 152.8849 -87.4523 -0.2032 179.9954 179.9072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0459701891 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3297,1.528,-1.9635;3.3589,2.3821,-1.9817;4.7518,2.9276,-.44;-.0068,1.3431,1.1788;.8862,-3.1645,.23;-1.6866,-.1775,1.0464;-1.2522,-2.4253,.5886;-3.4869,1.572,-2.3497;-5.3819,2.0571,-1.0305;-2.1376,-1.4342,.8543;.5948,-.8734,.697;-2.6479,.8992,1.2589;-.3142,.174,.983;.197,-2.1911,.4909;2.0324,-.5531,.6088;-3.5038,-1.7595,.9146;-1.6668,-3.7047,.3845;-3.3903,1.2674,.0065;2.4808,.4639,-.2345;-3.9159,-3.0474,.7105;2.9728,-1.2538,1.3596;-2.9782,-4.0478,.4359;3.83,.7722,-.3149;4.3239,-.9509,1.2706;4.7618,.0635,.4376;-2.8202,1.2229,-1.2583;-4.7062,1.7028,.0535;4.3089,1.8969,-1.1771;-4.7364,1.974,-2.1825;-2.085,1.7558,1.622;-3.3385,.6312,2.0596;-4.2375,-.9998,1.1256;-.8819,-4.4142,.1798;1.7618,1.0024,-.8354;-4.9701,-3.2824,.7631;2.6506,-2.0375,2.0323;-3.2706,-5.0728,.2659;5.0389,-1.5065,1.8626;5.8182,.2951,.3852;-1.7977,.8912,-1.4074;-5.2329,1.7615,1.0013;-5.2836,2.257,-3.0739; 0.000000 2.148036 0.000000 2.148006 2.148171 0.000000 6.195668 4.732425 5.270193 0.000000 6.824690 6.463078 7.246096 4.692197 0.000000 7.822825 6.416982 7.300912 2.269673 4.025953 0.000000 8.090995 7.140069 8.109255 4.012566 2.290814 2.334770 0.000000 8.825178 6.903371 8.565107 4.961260 6.943549 4.223212 5.441132 0.000000 10.765164 8.798371 10.188132 5.855139 8.254877 4.791908 6.306186 2.359379 0.000000 8.513317 7.267712 8.256224 3.515638 3.539369 1.349039 1.355273 4.596066 5.125183 0.000000 5.938412 5.041257 5.746384 2.346672 2.356371 2.410595 2.414899 5.650010 6.876980 2.793823 0.000000 8.626766 6.984381 7.858478 2.679348 5.482888 1.458906 3.667352 3.765456 3.749263 2.422597 3.737982 0.000000 6.509136 5.211215 5.938974 1.224643 3.626794 1.418086 2.791384 4.809101 5.769054 2.434736 1.415966 2.459297 0.000000 6.797066 6.084839 6.914708 3.606298 1.220912 2.812695 1.471312 5.983371 7.175377 2.481033 1.391778 4.270018 2.469214 0.000000 4.671226 4.133540 4.539887 2.842331 2.876942 3.763413 3.780766 6.612976 8.029458 4.269161 1.475479 4.943344 2.484975 2.462789 0.000000 9.855059 8.522805 9.589512 4.682464 4.659879 2.413017 2.370452 4.664218 4.677348 1.405635 4.198917 2.814246 3.730514 3.749903 5.674340 0.000000 9.046862 8.240515 9.266359 5.372811 2.614059 3.588865 1.360267 6.215465 7.000197 2.365866 3.637140 4.787777 4.151128 2.403370 4.864837 2.727478 0.000000 8.943590 7.123711 8.321652 3.581699 6.162805 2.464113 4.306547 2.377749 2.380192 3.096271 4.576115 1.501791 3.407604 5.006455 5.751771 3.162238 5.275881 0.000000 3.498279 2.739216 3.357011 2.993108 3.990486 4.406728 4.791721 6.427701 8.061881 5.110632 2.492624 5.359404 3.062423 3.576401 1.395217 6.486867 5.912938 5.930760 0.000000 10.656744 9.468382 10.590236 5.897221 4.827496 3.649556 2.738075 5.557630 5.588919 2.405229 5.007282 4.181390 4.839818 4.206874 6.450884 1.367484 2.365774 4.403281 7.357991 0.000000 4.933158 4.953086 4.887409 3.956607 3.046547 4.792369 4.451777 7.966948 9.299265 5.138583 2.497782 6.019799 3.603464 3.055898 1.392500 6.511590 5.337067 6.976908 2.394511 7.147982 0.000000 10.289246 9.346008 10.448758 6.200303 3.969381 4.125638 2.373784 6.292885 6.722977 2.777127 4.786605 5.025881 5.021952 3.678672 6.111369 2.396178 1.356526 5.348417 7.113768 1.398444 6.638918 0.000000 2.353362 2.364740 2.347601 4.156653 4.945758 5.760839 6.071990 7.636522 9.328518 6.468984 3.768066 6.667489 4.383655 4.756934 2.416823 7.855266 7.123623 7.244384 1.386266 8.697076 2.764618 8.375397 0.000000 4.197135 4.755813 4.260482 4.901614 4.219152 6.064189 5.807959 8.971079 10.418529 6.492962 3.773775 7.213098 4.781218 4.379183 2.418113 7.877409 6.652608 8.125777 2.768400 8.520786 1.387445 7.975506 2.393081 0.000000 2.869227 3.632793 2.995549 4.992624 5.048136 6.481537 6.510414 8.836602 10.441469 7.072422 4.278910 7.501755 5.106408 5.091467 2.803436 8.477673 7.451766 8.251816 2.411428 9.222511 2.405326 8.764160 1.391700 1.383701 0.000000 8.186023 6.328325 7.804506 3.724140 5.933110 2.925412 4.379430 1.325708 2.703730 3.462630 4.458687 2.543787 3.521897 4.880430 5.494351 3.752868 5.320783 1.388066 5.452032 4.828292 6.822516 5.538610 6.731822 7.884089 7.855360 0.000000 10.238077 8.345589 9.549723 4.845635 7.415973 3.693154 5.409034 2.698016 1.325591 4.132789 5.928845 2.517025 4.742462 6.276554 7.127834 3.764981 6.211970 1.386836 7.298689 4.860077 8.331565 6.016806 8.594633 9.490322 9.616539 2.346965 0.000000 1.340351 1.336172 1.342327 4.947933 6.270021 6.722562 7.261245 7.890194 9.693222 7.535336 4.998161 7.438163 5.385861 6.033351 3.791404 8.875977 8.338207 7.815071 2.506782 9.780423 4.259885 9.541675 1.495911 3.755184 2.484700 7.161323 9.100770 0.000000 10.078403 8.108087 9.693934 5.836588 7.989848 4.935187 6.258784 1.323226 1.323070 5.252796 6.694838 4.166551 5.728557 6.988086 7.745605 5.005021 6.946893 2.665083 7.626492 5.852888 9.077318 6.797729 8.849585 10.127603 10.036486 2.256140 2.252554 9.101367 0.000000 8.239245 6.558536 7.236456 2.164620 5.913944 2.056040 4.386654 4.215895 4.242205 3.281501 3.866390 1.087390 2.458862 4.697279 4.828052 3.856266 5.614513 2.133651 5.095294 5.220464 5.891320 5.990522 6.301233 6.965860 7.151574 3.020048 3.055126 6.981155 4.642398 0.000000 9.598274 8.015745 8.773463 3.518926 5.966800 2.099797 3.982262 4.510983 3.969562 2.675947 4.426144 1.090801 3.242587 4.788088 5.688009 2.655924 4.939661 2.150044 6.257396 3.960466 6.623891 4.965829 7.552789 7.863694 8.280564 3.409873 2.653925 8.400031 4.663928 1.739938 0.000000 10.366540 8.876875 9.933985 4.836498 5.633872 2.681422 3.351483 4.388144 3.911979 2.161458 4.852939 2.480145 4.097668 4.635439 6.307026 1.077064 3.804494 2.666569 7.009188 2.113798 7.218657 3.369258 8.384500 8.562818 9.088027 3.554286 2.945070 9.313189 4.476161 3.531751 2.083468 0.000000 8.859327 8.297378 9.274942 5.908538 2.165695 4.398715 2.063971 7.001328 7.974510 3.303340 3.871126 5.702227 4.692434 2.490614 4.856440 3.802836 1.077686 6.213097 5.939280 3.369754 5.122455 2.143443 7.024590 6.347037 7.208839 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4.610601 1.337549 2.725164 3.629165 4.549142 2.552318 3.493623 5.085107 5.547634 3.930276 5.609967 1.394161 5.460921 5.074737 6.894537 5.834158 6.733059 7.939271 7.881362 0.000000 10.424074 8.540007 9.176768 4.791521 7.556569 3.718767 5.521262 2.720835 1.337596 4.207500 5.993261 2.528420 4.752550 6.385480 7.184419 3.852799 6.356014 1.392738 7.343292 4.988267 8.400463 6.166779 8.644525 9.557643 9.677599 2.361881 0.000000 1.356829 1.355537 1.365651 4.896034 6.341481 6.733358 7.301119 7.808698 9.690643 7.563849 5.002183 7.460259 5.368760 6.071880 3.789744 8.900316 8.394118 7.808879 2.497113 9.817086 4.267793 9.592987 1.498989 3.772829 2.501294 7.099253 9.114001 0.000000 10.271002 8.184381 9.216335 5.690713 8.273220 4.986020 6.495218 1.335045 1.334666 5.413000 6.797488 4.189437 5.722793 7.204215 7.816195 5.187147 7.259736 2.680113 7.655885 6.127778 9.166301 7.129655 8.869347 10.199706 10.078726 2.272973 2.270178 9.054638 0.000000 8.350182 6.835865 6.934446 2.184942 5.917714 2.058824 4.389431 4.211995 4.271264 3.289018 3.869755 1.088371 2.467055 4.694656 4.838607 3.884042 5.625755 2.135788 5.121472 5.249646 5.903218 6.009435 6.340614 6.986981 7.187292 3.000125 3.081575 7.009642 4.655078 0.000000 9.737659 8.233184 8.508078 3.579078 5.958088 2.102252 3.961046 4.535587 3.987271 2.655505 4.443991 1.089762 3.274452 4.779568 5.720406 2.649838 4.916845 2.155530 6.293308 3.949628 6.669732 4.943679 7.603945 7.918901 8.341438 3.422125 2.657550 8.431702 4.686986 1.754262 0.000000 10.537956 8.966078 9.658654 4.857719 5.670916 2.689766 3.365281 4.483405 3.972481 2.159803 4.885327 2.510769 4.117657 4.664374 6.346763 1.077651 3.822119 2.721979 7.032308 2.127153 7.284482 3.384871 8.418128 8.631395 9.145625 3.634530 2.982529 9.312756 4.560613 3.566550 2.105512 0.000000 9.132889 8.296468 9.212230 5.931842 2.177363 4.412691 2.063118 7.372460 8.209499 3.315319 3.886894 5.739516 4.703888 2.499701 4.881483 3.820153 1.078860 6.380211 5.995045 3.389122 5.118270 2.160387 7.073127 6.354231 7.244409 6.428022 7.362333 8.338670 8.157397 6.446668 5.886772 4.897461 0.000000 3.927251 2.472487 3.302490 2.607201 4.506152 4.124866 4.855025 5.486830 7.267568 4.950667 2.715708 4.919863 2.858636 3.874114 2.153300 6.245835 6.042836 5.256427 1.081451 7.209798 3.391049 7.128290 2.147463 3.867065 3.403782 4.602925 6.611019 2.692893 6.727011 4.663160 5.912777 6.638503 6.206163 0.000000 11.931825 10.499165 11.396902 6.837885 5.925098 4.555008 3.839600 6.248458 5.849162 3.396593 6.110055 4.860473 5.838338 5.327885 7.570453 2.128520 3.365894 5.021549 8.449957 1.083305 8.283203 2.164785 9.803525 9.663126 10.363631 5.619881 5.171380 10.834594 6.305391 5.908295 4.435404 2.444475 4.303681 8.200103 0.000000 6.022205 6.021890 5.972624 4.484137 2.641208 4.873300 4.181013 8.467021 9.615314 5.014305 2.717964 6.153218 3.902452 2.849946 2.151686 6.322538 4.906721 7.250268 3.389458 6.822388 1.082761 6.204231 3.852165 2.144544 3.392764 7.257527 8.558160 5.350472 9.509297 6.083401 6.598522 7.098372 4.593994 4.289180 7.883531 0.000000 11.357321 10.248461 11.243612 7.295434 4.610729 5.229743 3.359891 7.549921 7.811368 3.871531 5.763664 6.136131 6.095564 4.548725 7.024566 3.396759 2.118165 6.531198 8.064555 2.177858 7.436180 1.081272 9.277609 8.742134 9.595202 6.811115 7.093236 10.455827 7.973746 7.082114 5.956901 4.291949 2.501195 8.060135 2.523217 6.893776 0.000000 4.824719 5.707638 5.229994 5.930198 4.712308 6.965909 6.512733 10.068437 11.469925 7.308397 4.659183 8.132905 5.739966 5.071617 3.411051 8.671204 7.233858 9.132678 3.869683 9.222473 2.148375 8.570720 3.384790 1.084038 2.147174 8.949852 10.489179 4.645727 11.217999 7.857309 8.706408 9.398773 6.798185 4.951095 10.295292 2.465279 9.215974 0.000000 2.507187 3.957675 3.281738 6.016741 6.054361 7.601887 7.627519 9.783211 11.474292 8.216283 5.386978 8.586544 6.201743 6.176733 3.903342 9.625599 8.541470 9.308743 3.409155 10.363113 3.400674 9.871122 2.158066 2.155436 1.082977 8.850989 10.676616 2.710399 11.013702 8.167636 9.378029 10.223102 8.229995 4.296487 11.440004 4.289714 10.617080 2.482239 0.000000 7.331330 5.398177 6.452092 2.937031 5.428165 2.721606 4.170494 2.065075 3.809842 3.443232 3.740518 2.797175 2.852404 4.369859 4.612392 4.094002 5.253889 2.164525 4.448477 5.200462 5.987480 5.716849 5.714959 6.979632 6.876220 1.085443 3.366131 6.103188 3.246557 3.119727 3.807549 4.069145 5.942818 3.577524 5.908478 6.431006 6.704201 8.007996 7.839839 0.000000 11.158554 9.358779 9.830902 5.249336 7.968265 4.057836 5.840249 3.807017 2.068476 4.477096 6.451105 2.750613 5.192746 6.793584 7.688131 3.951562 6.615731 2.159539 7.973211 5.040501 8.812047 6.314688 9.277028 10.006114 10.225858 3.364822 1.086755 9.829514 3.247140 3.254886 2.449070 2.944654 7.659652 7.329220 5.104515 8.869522 7.211692 10.883059 11.234800 4.296083 0.000000 10.892402 8.757180 9.892243 6.680394 9.169371 6.040366 7.440639 2.065782 2.065752 6.411587 7.762998 5.274373 6.737238 8.144975 8.732999 6.127102 8.132026 3.765097 8.486379 6.960326 10.100895 7.947281 9.650276 11.094408 10.902791 3.248678 3.246863 9.724097 1.084985 5.716502 5.750445 5.505556 9.005070 7.514042 7.052750 10.480094 8.726197 12.128319 11.806594 4.122066 4.124749 0.000000 C20H13F3N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8861,-1.3378,-.9857;-3.9326,-2.2314,-1.3277;-4.8476,-2.3368,.6395;-.1909,-.8801,1.4639;-.4787,3.2367,-.8357;1.6949,.2775,.8898;1.5688,2.2937,-.3099;2.9207,-3.1581,-1.3446;4.859,-3.2754,.0346;2.3245,1.3061,.2623;-.5012,1.1629,.3164;2.4908,-.7671,1.5598;.271,.1268,.9157;.0781,2.2809,-.294;-1.9807,1.0531,.3356;3.7294,1.3979,.1709;2.1601,3.3534,-.9454;3.0753,-1.7836,.6088;-2.6143,-.13,-.0646;4.3153,2.4648,-.4681;-2.7793,2.1297,.7471;3.5158,3.4685,-1.0386;-4.0043,-.2222,-.0516;-4.1684,2.0293,.7612;-4.7937,.8513,.3639;2.4032,-2.2356,-.5259;4.327,-2.349,.8395;-4.6588,-1.5152,-.4349;4.1247,-3.6351,-1.0203;1.8114,-1.2637,2.25;3.2717,-.2961,2.1564;4.3461,.6235,.5966;1.4649,4.0692,-1.3555;-2.0213,-.9737,-.3904;5.3952,2.5216,-.5313;-2.3076,3.0523,1.0609;3.9461,4.3191,-1.5489;-4.7663,2.8735,1.0854;-5.8735,.769,.3734;1.425,-1.8465,-.7903;4.922,-2.0464,1.6971;4.5483,-4.3853,-1.6798; 0.2397072 0.1028799 0.0783000 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 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= 716 RedAO= T EigKep= 1.08D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.89D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 5.07982721e+00 2.77599548e+00 8.85092287e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 9 9 9 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013758539 -0.004019720 -0.009931748 -0.011138583 0.005826842 -0.009533102 0.006639095 0.014038549 0.008781611 0.005024836 0.017365171 0.002471332 0.011972965 -0.013935991 -0.003763996 -0.001375965 0.001799703 0.001393021 0.002452871 -0.003085033 -0.000618033 0.005176733 -0.000383870 -0.011370218 -0.011904217 0.003949978 0.001231299 -0.007908846 0.000505082 0.001429983 0.002922282 0.000511515 0.000009607 -0.004272873 0.004486904 0.005126736 0.000381393 -0.009641657 -0.002337869 -0.002830337 0.009410177 0.002374159 0.000033189 0.000118975 -0.000072168 -0.004265073 0.002963540 0.001190712 0.001169952 -0.008483740 -0.001641337 0.000399429 0.001516982 0.001478641 -0.003982416 0.002871606 -0.003906676 -0.004955271 -0.002540922 -0.000044999 -0.000408329 -0.003915043 0.003929242 -0.003481571 -0.003822695 -0.000489987 -0.000696773 -0.001037744 0.000583634 0.002614155 -0.002512652 0.002685923 0.006017497 0.000895504 0.000366136 0.009076532 -0.003346609 0.003623941 0.000098108 -0.001030165 0.009733470 -0.007303071 -0.011780424 0.007204544 -0.005450545 0.002776290 -0.009232761 0.001637605 0.000224302 -0.000929120 -0.000237722 -0.000800260 -0.000255583 0.000525265 0.000714107 -0.000057994 0.001549035 0.000976261 0.000106630 0.000078037 0.001505742 -0.000120510 -0.001411222 -0.000470453 0.000041485 -0.001157380 -0.001110226 -0.000003110 -0.000350875 -0.001283931 -0.000153601 0.001131461 -0.000765322 0.000847921 0.000578308 0.001395178 -0.001207208 0.001042543 -0.000396273 0.001215583 -0.000430473 -0.000011034 0.000924818 -0.000718285 0.000521357 -0.001080410 0.017365171 0.004982884 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1439.42981035375 -1439.42988985619 -0.000079502440 -1439.42988997165 -0.000000115467 -1439.42989057822 -0.000000606567 -1439.42989075024 -0.000000172021 -1439.42989075734 -0.000000007100 -1439.42989075785 -0.000000000509 -1439.42989075789 -0.000000000035 -1439.42989075778 0.000000000111 -1439.42989075773 0.000000000046 -1439.42989076 10 1.433919815932e+03 -8.698983113097e+03 3.160126831490e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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) PT487248.700S Thu Sep 5 18:50:08 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.104751 -0.161543 -0.087270 -0.388584 -0.417364 0.246411 0.114200 -0.144717 -0.153457 -0.254678 0.911272 -1.200470 -0.716545 -0.527634 1.080226 0.117887 0.352475 1.201071 -0.748429 -0.386147 0.107655 -0.355672 -0.792874 -0.405138 -0.094907 -0.265988 -0.418551 0.980324 0.030528 0.259026 0.225887 0.197818 0.215423 0.176929 0.189813 0.158233 0.185134 0.161679 0.170588 0.198896 0.170242 0.173005 -0.00000 -24.71758 -24.71734 -24.71269 -19.10581 -19.10184 -14.42503 -14.39444 -14.33202 -14.33160 -10.43263 -10.30915 -10.29497 -10.29337 -10.24741 -10.24717 -10.23250 -10.23198 -10.23125 -10.22045 -10.21231 -10.20983 -10.20441 -10.20276 -10.19769 -10.18755 -10.18745 -10.18528 -10.18189 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0.11824 0.12360 0.12504 0.12935 0.13066 0.13483 0.13686 0.13949 0.14153 0.14560 0.14738 0.14964 0.15241 0.15470 0.15827 0.16041 0.16278 0.16570 0.16800 0.17064 0.17251 0.17353 0.17636 0.18015 0.18358 0.18398 0.18822 0.19208 0.19343 0.19461 0.19923 0.20288 0.20397 0.20494 0.20619 0.20935 0.21248 0.21502 0.21681 0.22057 0.22239 0.22464 0.22685 0.22844 0.23010 0.23054 0.23226 0.23481 0.23947 0.24076 0.24483 0.24732 0.24861 0.25102 0.25514 0.25914 0.26129 0.26199 0.26461 0.26715 0.26746 0.27011 0.27173 0.27450 0.27744 0.27967 0.28023 0.28271 0.28527 0.29159 0.29468 0.29651 0.29787 0.30194 0.30227 0.30771 0.31180 0.31290 0.31960 0.32146 0.32426 0.32792 0.33264 0.33717 0.33847 0.34068 0.34417 0.34568 0.34702 0.34943 0.35487 0.35958 0.36421 0.36639 0.36772 0.36900 0.37423 0.38032 0.38415 0.38490 0.38800 0.39214 0.39543 0.40076 0.40835 0.40879 0.41120 0.41991 0.42260 0.43071 0.44124 0.44759 0.44850 0.45715 0.46415 0.47086 0.47288 0.47840 0.48912 0.49410 0.50146 0.50529 0.51349 0.52148 0.52287 0.53172 0.53578 0.54227 0.54259 0.55328 0.55447 0.56349 0.57023 0.57306 0.57438 0.58039 0.59216 0.59496 0.59689 0.60246 0.60507 0.61597 0.61981 0.62336 0.62959 0.63295 0.63412 0.64547 0.64701 0.65340 0.65709 0.65882 0.66158 0.66455 0.66635 0.67438 0.68083 0.68723 0.69703 0.69820 0.70423 0.70573 0.70992 0.71650 0.72193 0.72287 0.72559 0.73381 0.73751 0.74239 0.74534 0.74613 0.75220 0.75823 0.75979 0.76578 0.77280 0.77817 0.78676 0.78788 0.79273 0.80446 0.80610 0.81594 0.81976 0.82344 0.83379 0.84378 0.85041 0.85482 0.85586 0.86505 0.86998 0.87725 0.87856 0.88117 0.88803 0.89382 0.90848 0.91137 0.92222 0.92396 0.93428 0.94217 0.94652 0.94754 0.95161 0.95512 0.95890 0.96393 0.97156 0.97659 0.98413 0.99229 0.99739 1.00420 1.01318 1.03126 1.03912 1.04236 1.04600 1.05306 1.05697 1.06369 1.06822 1.07644 1.08265 1.08681 1.09212 1.09640 1.10146 1.10829 1.11776 1.12795 1.13476 1.14634 1.15195 1.15462 1.15557 1.16215 1.18130 1.19414 1.20647 1.20924 1.22335 1.23219 1.24957 1.26661 1.26972 1.27716 1.29426 1.29740 1.31680 1.32940 1.33923 1.34709 1.35880 1.36440 1.37899 1.38481 1.39040 1.40349 1.40909 1.41266 1.41959 1.43161 1.44369 1.45003 1.46044 1.46906 1.47412 1.48138 1.48336 1.48985 1.49441 1.50082 1.51345 1.51580 1.52448 1.52800 1.53401 1.53704 1.54597 1.55192 1.55676 1.55737 1.56528 1.57273 1.57780 1.58507 1.58864 1.59189 1.60087 1.61068 1.61701 1.62059 1.63536 1.64938 1.65266 1.65944 1.67390 1.68903 1.69630 1.70518 1.71223 1.72201 1.72618 1.73230 1.73685 1.74542 1.75752 1.76308 1.77248 1.77650 1.78641 1.78736 1.79374 1.80307 1.80603 1.81733 1.82361 1.82895 1.83643 1.84269 1.85287 1.86747 1.87688 1.88277 1.89162 1.91129 1.91878 1.92704 1.93360 1.93833 1.94323 1.95072 1.96184 1.96286 1.96886 1.98451 1.99425 1.99727 2.00280 2.01268 2.02019 2.02085 2.03711 2.05754 2.05980 2.06536 2.07593 2.08504 2.09988 2.10786 2.11267 2.12275 2.13560 2.16674 2.17105 2.17318 2.17932 2.18991 2.20188 2.21613 2.22601 2.23729 2.24455 2.26601 2.28799 2.29833 2.31241 2.32119 2.33573 2.35217 2.36824 2.37237 2.40026 2.40735 2.41399 2.41759 2.42577 2.44781 2.44978 2.45760 2.47213 2.49244 2.50030 2.51964 2.52874 2.54902 2.57784 2.60061 2.61560 2.62743 2.63832 2.65794 2.67161 2.68190 2.68873 2.69652 2.70098 2.70763 2.71799 2.72618 2.73814 2.74487 2.74572 2.75665 2.75978 2.76943 2.77182 2.78896 2.79545 2.79904 2.80821 2.81088 2.81854 2.82362 2.82635 2.83824 2.84181 2.85220 2.85625 2.86751 2.87143 2.88010 2.88307 2.88650 2.89407 2.90376 2.91217 2.92156 2.92723 2.93598 2.94126 2.94751 2.95493 2.95987 2.96317 2.96893 2.98283 2.99541 3.00865 3.01422 3.03483 3.04444 3.05208 3.07007 3.10453 3.11206 3.20399 3.21828 3.24125 3.25662 3.28968 3.29061 3.32216 3.34991 3.35324 3.36242 3.38058 3.39208 3.40956 3.42363 3.44824 3.48378 3.49416 3.50525 3.52717 3.56340 3.57661 3.58072 3.59786 3.61089 3.62251 3.64418 3.66313 3.67346 3.69014 3.71629 3.73292 3.74753 3.75521 3.76150 3.76903 3.77742 3.78146 3.78541 3.79634 3.82459 3.87140 3.87417 3.91140 3.91346 3.92191 3.93019 3.94144 3.95447 3.96710 3.99395 4.02279 4.02824 4.04210 4.10419 4.11763 4.15813 4.16027 4.16888 4.17144 4.19853 4.27676 4.29065 4.37861 4.41591 4.43011 4.48687 4.70420 4.85012 4.89361 4.90410 4.91165 4.92843 4.95310 5.07817 5.11503 5.13786 5.26729 5.27184 5.30561 5.34927 5.79782 5.83239 6.32802 6.35115 6.36676 6.38907 6.39728 6.41729 6.46698 6.71982 6.73120 23.50554 23.62985 23.69152 23.75839 23.80488 23.87382 23.91522 23.93736 23.94293 23.94943 23.95179 23.96958 23.99123 24.03963 24.08201 24.08596 24.09997 24.10837 24.16240 24.18406 35.54877 35.60822 35.61886 35.64353 50.05361 50.07661 66.75593 66.76691 66.81743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.137745 -0.138749 -0.097217 -0.373452 -0.413117 0.284891 0.100978 -0.162952 -0.155161 -0.256210 0.842602 -1.094488 -0.831020 -0.650865 1.673522 0.116159 0.380857 1.091911 -0.642282 -0.360097 -0.335242 -0.372890 -0.514654 -0.375551 -0.443795 -0.179129 -0.399612 0.917930 0.009876 0.254837 0.224906 0.201220 0.216866 0.186749 0.192373 0.163513 0.187160 0.163940 0.171869 0.201307 0.173660 0.177103 -0.00000 5.14274738e+00 3.04885454e+00 8.19921218e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.0716 7.7494 2.0840 15.3383 -146.5468 -172.1958 -168.1867 17.0415 0.4976 -1.0066 15.7630 -9.8860 -5.8769 17.0415 0.4976 -1.0066 63.9948 41.9057 1.6603 27.8519 195.5250 32.4451 12.0019 -0.1917 -4.9904 -39.5015 -11072.2861 -4654.8704 -873.9135 499.3021 -99.3946 501.6463 -21.0870 114.8954 -28.9615 -2640.9825 -1962.8817 -919.5986 -29.4256 -167.3004 49.5808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1439.4298908 4.368E-9 7.893E-6 7.1562236,-2.3497062,-4.8065174,13.7714145,-6.0725977,0.0824807 C01 [X(C20H13F3N4O2)] -4.5908878 -3.2617323 2.1680606 0.000024275 0.000007936 0.000016491 -0.000020262 0.000013384 0.000005773 -0.000014142 0.000016905 -0.000011064 0.000011399 -0.000014088 0.000003792 0.000006931 0.000001968 -0.000000607 0.000001507 -0.000003425 -0.000010559 0.000007719 -0.000004492 0.000002190 -0.000003570 -0.000005163 -0.000003656 -0.000012492 -0.000001910 -0.000007158 -0.000008121 -0.000001946 0.000005098 -0.000003750 0.000011997 0.000010671 -0.000006295 -0.000000955 0.000013389 0.000005099 0.000001420 -0.000001244 -0.000005950 0.000003319 -0.000020299 0.000002370 -0.000009683 -0.000005836 0.000001087 0.000000366 -0.000002024 0.000000354 -0.000004101 -0.000003968 0.000002290 -0.000001529 -0.000001628 -0.000010496 -0.000005624 -0.000002795 -0.000000273 -0.000003267 -0.000006798 -0.000000309 0.000002894 0.000006070 -0.000005070 0.000000016 -0.000006470 0.000004250 0.000004249 -0.000019187 0.000000175 0.000001859 -0.000005155 0.000003724 -0.000002618 -0.000001919 0.000003076 0.000001156 0.000011403 0.000001292 -0.000005804 0.000014236 0.000004290 -0.000023114 0.000014064 0.000002060 0.000029178 0.000016465 0.000000592 -0.000006088 0.000002087 0.000001671 -0.000003320 -0.000000414 0.000003144 0.000000756 -0.000005844 0.000000406 0.000002198 -0.000007893 -0.000001200 0.000007540 0.000001783 0.000000849 -0.000002135 -0.000003007 0.000003077 -0.000002190 -0.000005982 0.000000219 -0.000001027 -0.000006030 0.000000191 -0.000000376 -0.000003168 0.000001056 0.000002555 -0.000001010 0.000001664 -0.000000250 0.000006997 0.000001538 -0.000002397 0.000006142 -0.000004372 -0.000004195 0.000007064 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5313,1.7083,-1.7184;3.4645,2.083,-2.2835;4.3168,3.0807,-.5525;-.0539,1.3445,.9868;.939,-3.2404,.4285;-1.7161,-.2248,.9901;-1.2432,-2.501,.6495;-3.4469,1.8456,-2.329;-5.4015,2.1804,-1.0096;-2.1591,-1.5006,.835;.6042,-.9069,.696;-2.6826,.8587,1.2458;-.3364,.1452,.8887;.2251,-2.2496,.5886;2.0456,-.568,.6015;-3.5286,-1.8395,.8525;-1.6433,-3.8021,.4972;-3.4087,1.3247,.0069;2.4848,.4528,-.2509;-3.9221,-3.1477,.6994;3.0018,-1.2631,1.3555;-2.9604,-4.1551,.5196;3.8408,.7594,-.3401;4.3555,-.9488,1.2642;4.7873,.067,.4169;-2.8001,1.4035,-1.2449;-4.7395,1.7318,.0625;4.2825,1.8898,-1.22;-4.7178,2.2158,-2.1553;-2.1048,1.6828,1.6601;-3.3863,.5381,2.0136;-4.2703,-1.0678,.9779;-.8341,-4.5023,.3601;1.7679,1.0014,-.8464;-4.9772,-3.3929,.714;2.6813,-2.055,2.0208;-3.2378,-5.1927,.395;5.0773,-1.4978,1.8583;5.839,.3147,.343;-1.7672,1.101,-1.3862;-5.2916,1.694,.9978;-5.2467,2.5773,-3.031; Gaussian 16 GINC-GASCONES ALCAMI Optimization Triflumezopyrim CONF4 octanol EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5313,1.7083,-1.7184;3.4645,2.083,-2.2835;4.3168,3.0807,-.5525;-.0539,1.3445,.9868;.939,-3.2404,.4285;-1.7161,-.2248,.9901;-1.2432,-2.501,.6495;-3.4469,1.8456,-2.329;-5.4015,2.1804,-1.0096;-2.1591,-1.5006,.835;.6042,-.9069,.696;-2.6826,.8587,1.2458;-.3364,.1452,.8887;.2251,-2.2496,.5886;2.0456,-.568,.6015;-3.5286,-1.8395,.8525;-1.6433,-3.8021,.4972;-3.4087,1.3247,.0069;2.4848,.4528,-.2509;-3.9221,-3.1477,.6994;3.0018,-1.2631,1.3555;-2.9604,-4.1551,.5196;3.8408,.7594,-.3401;4.3555,-.9488,1.2642;4.7873,.067,.4169;-2.8001,1.4035,-1.2449;-4.7395,1.7318,.0625;4.2825,1.8898,-1.22;-4.7178,2.2158,-2.1553;-2.1048,1.6828,1.6601;-3.3863,.5381,2.0136;-4.2703,-1.0678,.9779;-.8341,-4.5023,.3601;1.7679,1.0014,-.8464;-4.9772,-3.3929,.714;2.6813,-2.055,2.0208;-3.2378,-5.1927,.395;5.0773,-1.4978,1.8583;5.839,.3147,.343;-1.7672,1.101,-1.3862;-5.2916,1.694,.9978;-5.2467,2.5773,-3.031; Optimization Triflumezopyrim CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 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 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: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3568 1.3555 1.3657 1.236 1.2317 1.3595 1.4743 1.432 1.3689 1.4909 1.3698 1.3375 1.335 1.3376 1.3347 1.4109 1.4244 1.3993 1.4836 1.5097 1.0884 1.0898 1.4006 1.4022 1.3746 1.0777 1.3637 1.0789 1.3942 1.3927 1.3931 1.0815 1.4043 1.0833 1.3928 1.0828 1.0813 1.3958 1.499 1.3916 1.084 1.083 1.0854 1.0868 1.085 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.7256 123.2584 117.001 122.7702 120.9136 116.3139 116.5266 116.3221 118.8936 122.7069 118.3991 122.6982 118.7754 118.5262 113.5649 105.9267 109.2294 109.515 111.0052 107.2972 117.7283 125.2084 117.0598 116.1405 128.6635 115.1831 120.6594 120.9971 118.3428 120.3341 119.8329 119.8309 121.7459 114.2983 123.9558 122.9788 121.1281 115.8804 120.308 119.8021 119.8891 120.0603 119.5179 120.4212 121.0468 119.4148 119.5382 118.5435 119.6226 121.8332 121.0754 119.3657 119.5077 120.4137 119.7986 119.7877 118.8123 120.5349 120.6525 122.3626 116.5375 121.0995 122.6114 116.7463 120.6422 106.6355 105.8449 112.7059 105.9195 112.9652 112.2194 126.2954 116.8381 116.8661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 39 -177.5146 2.7057 3.9351 -175.8447 -78.4829 161.2882 46.0105 100.1566 -20.0723 -135.35 176.7447 -3.8979 -1.8424 177.515 -0.9793 178.81 179.5913 -0.6194 179.4165 -1.7778 -1.1296 177.6761 0.1883 -179.8816 -179.2765 0.6536 0.1512 179.9079 -0.3453 179.8669 0.2422 -179.6186 0.1518 179.9396 -179.5799 0.9547 0.6394 -178.8261 -179.8437 0.8524 -0.0016 -179.3055 -179.6275 1.7456 0.53 -178.0969 -49.0259 131.2959 130.8228 -48.8554 -36.5099 144.841 81.6672 -96.9818 -160.0394 21.3116 -179.602 0.0617 0.0846 179.7482 179.7801 -0.3655 0.0946 179.949 -0.2298 -179.9446 179.2357 -0.4791 0.235 179.943 -179.6881 0.0198 -178.5213 1.733 0.1934 -179.5523 178.3395 -1.805 -0.4009 179.4546 -0.3286 -177.7144 -179.9919 2.6223 -0.2073 -179.9085 179.5049 -0.1963 -0.0344 179.8552 -179.8885 0.0011 0.3851 -179.8133 177.7673 -2.4312 -150.6425 -29.6878 89.9749 31.9302 152.8849 -87.4523 -0.2032 179.9954 179.9072 0.1058 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00317 0.00503 0.00712 0.00857 0.00937 0.01082 0.01364 0.01387 0.01488 0.01563 0.01596 0.01673 0.01718 0.01771 0.01837 0.01976 0.02008 0.02105 0.02229 0.02297 0.02312 0.02434 0.02612 0.02615 0.02758 0.02879 0.02976 0.03022 0.03107 0.03786 0.03962 0.04524 0.04816 0.04985 0.05921 0.06142 0.09143 0.10767 0.11185 0.11234 0.11757 0.11975 0.12028 0.12190 0.12323 0.12359 0.12389 0.12740 0.12885 0.13598 0.13759 0.14215 0.17174 0.18207 0.18826 0.18925 0.18936 0.19154 0.19440 0.19774 0.20136 0.20847 0.20896 0.21468 0.22329 0.23069 0.23459 0.23761 0.23887 0.24073 0.24421 0.24712 0.26292 0.27132 0.27626 0.29395 0.29731 0.30804 0.30873 0.32660 0.32983 0.33508 0.33943 0.34405 0.35035 0.35228 0.35487 0.35649 0.35796 0.36040 0.36140 0.36279 0.36400 0.36578 0.36811 0.37408 0.38401 0.38477 0.39895 0.41692 0.43067 0.43467 0.43815 0.44865 0.45011 0.45970 0.46214 0.46548 0.47532 0.49374 0.49738 0.49772 0.50414 0.51297 0.52646 0.56734 0.67816 0.70569 0.73778 Angle between quadratic step and forces= 71.91 degrees. 1 2 3 0.00300058 0.00001241 0.00000000 0.00001171 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.56403 2.56159 2.58071 2.33574 2.32759 2.56899 2.78604 2.70618 2.58694 2.81731 2.58852 2.52760 2.52287 2.52769 2.52215 2.66622 2.69178 2.64428 2.80368 2.85295 2.05672 2.05935 2.64669 2.64973 2.59770 2.03646 2.57708 2.03875 2.63458 2.63189 2.63249 2.04365 2.65378 2.04715 2.63193 2.04612 2.04331 2.63776 2.83268 2.62965 2.04853 2.04653 2.05119 2.05367 2.05032 2.08961 2.15126 2.04205 2.14275 2.11034 2.03006 2.03377 2.03020 2.07508 2.14164 2.06645 2.14149 2.07302 2.06867 1.98208 1.84877 1.90641 1.91140 1.93741 1.87269 2.05475 2.18530 2.04308 2.02703 2.24560 2.01032 2.10590 2.11180 2.06547 2.10023 2.09148 2.09144 2.12487 1.99488 2.16344 2.14639 2.11408 2.02249 2.09977 2.09094 2.09246 2.09545 2.08598 2.10175 2.11267 2.08418 2.08633 2.06897 2.08781 2.12639 2.11316 2.08332 2.08580 2.10161 2.09088 2.09069 2.07367 2.10373 2.10578 2.13563 2.03396 2.11358 2.13997 2.03761 2.10560 1.86114 1.84734 1.96709 1.84864 1.97162 1.95860 2.20427 2.03921 2.03970 -3.09821 0.04722 0.06868 -3.06907 -1.36978 2.81501 0.80304 1.74806 -0.35033 -2.36230 3.08478 -0.06803 -0.03216 3.09822 -0.01709 3.12082 3.13446 -0.01081 3.13141 -0.03103 -0.01972 3.10103 0.00329 -3.13953 -3.12896 0.01141 0.00264 3.13998 -0.00603 3.13927 0.00423 -3.13494 0.00265 3.14054 -3.13426 0.01666 0.01116 -3.12110 -3.13886 0.01488 -0.00003 -3.12947 -3.13509 0.03047 0.00925 -3.10838 -0.85566 2.29155 2.28329 -0.85269 -0.63722 2.52795 1.42536 -1.69265 -2.79321 0.37196 -3.13465 0.00108 0.00148 3.13720 3.13775 -0.00638 0.00165 3.14070 -0.00401 -3.14063 3.12825 -0.00836 0.00410 3.14060 -3.13615 0.00035 -3.11578 0.03025 0.00338 -3.13378 3.11261 -0.03150 -0.00700 3.13207 -0.00573 -3.10170 -3.14145 0.04577 -0.00362 -3.14000 3.13295 -0.00343 -0.00060 3.13907 -3.13965 0.00002 0.00672 -3.13833 3.10262 -0.04243 -2.62921 -0.51815 1.57036 0.55729 2.66835 -1.52633 -0.00355 3.14151 3.13997 0.00185 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 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0.00042 0.00042 0.00041 -0.00103 -0.00130 -0.00102 -0.00128 0.00028 0.00027 0.00030 0.00029 0.00031 0.00030 -0.00040 -0.00021 -0.00014 0.00005 0.00049 0.00043 0.00024 0.00017 0.00005 0.00007 -0.00006 -0.00004 -0.00000 -0.00002 0.00006 0.00005 0.00008 0.00012 0.00008 0.00012 -0.00010 -0.00008 -0.00010 -0.00008 -0.00015 0.00023 -0.00034 0.00004 -0.00004 -0.00002 -0.00005 -0.00003 -0.00005 -0.00017 0.00002 -0.00011 0.00034 0.00032 -0.00007 -0.00009 -0.00835 -0.00828 -0.00874 -0.00796 -0.00789 -0.00835 -0.00024 -0.00022 -0.00012 -0.00009 -0.00017 0.00023 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00000 0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00007 -0.00005 0.00000 0.00000 -0.00000 -0.00001 -0.00012 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00010 0.00006 -0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00007 -0.00005 0.00009 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00006 -0.00012 0.00006 0.00005 -0.00000 -0.00003 -0.00001 -0.00003 0.00003 0.00006 -0.00003 -0.00003 0.00007 -0.00004 -0.00003 -0.00011 0.00010 0.00001 -0.00001 -0.00003 0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00003 0.00003 -0.00006 -0.00001 0.00001 -0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00060 0.00060 0.00004 -0.00000 -0.00004 -0.00003 0.00004 -0.00000 -0.00001 0.00004 -0.00002 -0.00000 0.00002 -0.00002 0.00009 0.00015 0.00021 -0.00024 -0.00029 0.00008 0.00002 -0.00001 -0.00002 0.00072 0.00080 0.00050 0.00058 -0.00043 -0.00044 -0.00046 -0.00022 -0.00023 -0.00025 -0.00035 -0.00043 -0.00057 -0.00064 -0.00010 -0.00017 0.00006 -0.00001 -0.00035 -0.00035 -0.00051 -0.00050 0.00003 -0.00003 0.00018 0.00012 0.00005 0.00002 -0.00020 0.00006 -0.00002 -0.00004 0.00018 -0.00008 -0.00011 0.00000 -0.00003 0.00008 -0.00015 -0.00007 -0.00013 -0.00006 0.00043 0.00042 0.00042 0.00041 -0.00103 -0.00130 -0.00102 -0.00128 0.00028 0.00027 0.00030 0.00029 0.00031 0.00030 -0.00040 -0.00021 -0.00014 0.00005 0.00049 0.00043 0.00024 0.00017 0.00005 0.00007 -0.00006 -0.00004 -0.00000 -0.00002 0.00006 0.00005 0.00008 0.00012 0.00008 0.00012 -0.00010 -0.00008 -0.00010 -0.00008 -0.00015 0.00023 -0.00034 0.00004 -0.00004 -0.00002 -0.00005 -0.00003 -0.00005 -0.00017 0.00002 -0.00011 0.00034 0.00032 -0.00007 -0.00009 -0.00835 -0.00828 -0.00874 -0.00796 -0.00789 -0.00835 -0.00024 -0.00022 -0.00012 -0.00009 2.56386 2.56182 2.58072 2.33573 2.32760 2.56900 2.78604 2.70616 2.58697 2.81733 2.58852 2.52762 2.52288 2.52771 2.52215 2.66621 2.69172 2.64423 2.80368 2.85296 2.05672 2.05934 2.64657 2.64976 2.59770 2.03647 2.57710 2.03875 2.63456 2.63190 2.63259 2.04371 2.65377 2.04715 2.63189 2.04613 2.04331 2.63769 2.83263 2.62974 2.04853 2.04650 2.05119 2.05367 2.05032 2.08961 2.15125 2.04207 2.14272 2.11032 2.03011 2.03377 2.03018 2.07509 2.14162 2.06648 2.14155 2.07290 2.06873 1.98213 1.84877 1.90638 1.91138 1.93738 1.87272 2.05480 2.18527 2.04305 2.02710 2.24556 2.01029 2.10579 2.11190 2.06549 2.10022 2.09145 2.09148 2.12486 1.99487 2.16345 2.14640 2.11405 2.02252 2.09980 2.09098 2.09240 2.09544 2.08599 2.10174 2.11263 2.08417 2.08638 2.06899 2.08781 2.12638 2.11315 2.08272 2.08641 2.10165 2.09088 2.09065 2.07363 2.10377 2.10578 2.13562 2.03400 2.11356 2.13997 2.03763 2.10559 1.86123 1.84749 1.96730 1.84841 1.97132 1.95867 2.20429 2.03920 2.03968 -3.09749 0.04803 0.06918 -3.06849 -1.37022 2.81457 0.80257 1.74784 -0.35056 -2.36255 3.08442 -0.06846 -0.03273 3.09758 -0.01719 3.12065 3.13452 -0.01082 3.13105 -0.03138 -0.02022 3.10053 0.00331 -3.13956 -3.12879 0.01153 0.00269 3.14000 -0.00623 3.13933 0.00421 -3.13497 0.00283 3.14046 -3.13437 0.01667 0.01113 -3.12102 -3.13901 0.01481 -0.00016 -3.12953 -3.13466 0.03089 0.00967 -3.10797 -0.85669 2.29025 2.28227 -0.85397 -0.63694 2.52823 1.42566 -1.69236 -2.79291 0.37226 -3.13504 0.00086 0.00134 3.13724 3.13825 -0.00595 0.00189 3.14088 -0.00396 -3.14056 3.12819 -0.00841 0.00410 3.14058 -3.13609 0.00039 -3.11570 0.03037 0.00346 -3.13366 3.11251 -0.03158 -0.00710 3.13199 -0.00589 -3.10147 3.14140 0.04581 -0.00365 -3.14001 3.13290 -0.00346 -0.00065 3.13889 -3.13963 -0.00009 0.00706 -3.13802 3.10256 -0.04253 -2.63755 -0.52643 1.56162 0.54933 2.66045 -1.53469 -0.00379 3.14130 3.13986 0.00176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.023991 0.003001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.244367e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2665.5516003557 42 42 42 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 -0.0458650955 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.175211 0.000000 2.172056 2.172095 0.000000 6.216519 4.859928 4.948370 0.000000 7.084350 6.486215 7.233778 4.724335 0.000000 7.974806 6.548284 7.049886 2.285964 4.056969 0.000000 8.319810 7.195637 7.969496 4.039315 2.314693 2.349590 0.000000 9.000058 6.915652 8.059565 4.770556 7.259996 4.277660 5.711412 0.000000 10.965971 8.957580 9.770605 5.769015 8.464988 4.833863 6.477618 2.381847 0.000000 8.715522 7.361529 8.053004 3.542601 3.576424 1.359454 1.368950 4.781856 5.240763 0.000000 6.078248 5.098811 5.589533 2.363667 2.372477 2.436330 2.440501 5.756640 6.964917 2.829843 0.000000 8.773660 7.193144 7.560581 2.685751 5.530574 1.474307 3.703370 3.786442 3.771774 2.451387 3.771380 0.000000 6.608338 5.316395 5.687329 1.236019 3.647061 1.432048 2.807471 4.787510 5.779384 2.456459 1.424429 2.478187 0.000000 7.010265 6.124856 6.815877 3.626877 1.231707 2.833560 1.490857 6.226244 7.337406 2.511185 1.399295 4.306756 2.478009 0.000000 4.765943 4.167036 4.450078 2.866015 2.897573 3.797193 3.815030 6.676874 8.099910 4.313201 1.483643 4.980594 2.502964 2.478327 0.000000 10.063757 8.609509 9.366559 4.714858 4.701316 2.431372 2.387867 4.869098 4.809862 1.410902 4.239659 2.854967 3.759115 3.785226 5.722862 0.000000 9.313943 8.273838 9.165025 5.408706 2.643647 3.611863 1.369788 6.567862 7.223931 2.382659 3.670568 4.833631 4.176485 2.430947 4.906946 2.744535 0.000000 9.113060 7.284320 7.942246 3.495045 6.318284 2.496501 4.442747 2.393541 2.395179 3.198371 4.643145 1.509718 3.407037 5.130118 5.803864 3.277429 5.444376 0.000000 3.607101 2.783620 3.217615 2.961795 4.060843 4.432440 4.840790 6.437674 8.108907 5.153744 2.506394 5.395107 3.058168 3.621327 1.400568 6.529416 5.975380 5.963223 0.000000 10.899280 9.529924 10.403810 5.935141 4.869586 3.673488 2.756331 5.859149 5.787748 2.416471 5.050628 4.229220 4.872039 4.244747 6.502109 1.374644 2.379507 4.554719 7.410466 0.000000 4.967616 4.965171 4.923270 4.033978 3.003980 4.844562 4.477771 8.051431 9.384414 5.192525 2.511973 6.068484 3.653031 3.044915 1.402176 6.575052 5.362844 7.043422 2.406728 7.205712 0.000000 10.559243 9.383490 10.318094 6.237951 4.006315 4.149344 2.387847 6.660263 6.959608 2.790652 4.825783 5.073752 5.051197 3.712512 6.159006 2.407429 1.363731 5.521955 7.174692 1.404318 6.679047 0.000000 2.378678 2.381189 2.379120 4.155902 5.000890 5.797968 6.120112 7.631901 9.374826 6.518223 3.784870 6.714125 4.397235 4.794762 2.423095 7.904701 7.182167 7.279744 1.393054 8.752602 2.769425 8.434856 0.000000 4.164025 4.751018 4.420321 4.977916 4.197866 6.120771 5.842317 9.033192 10.495846 6.552067 3.794316 7.266576 4.832394 4.382841 2.433154 7.944979 6.686981 8.187381 2.785668 8.583319 1.392758 8.022296 2.399379 0.000000 2.794077 3.620203 3.200512 5.039241 5.074278 6.535100 6.558623 8.860346 10.503018 7.133390 4.304008 7.557341 5.145943 5.119600 2.820373 8.542783 7.505308 8.302058 2.428233 9.288064 2.416293 8.824035 1.395840 1.391552 0.000000 8.350400 6.386296 7.344498 3.539141 6.192507 2.970118 4.610601 1.337549 2.725164 3.629165 4.549142 2.552318 3.493623 5.085107 5.547634 3.930276 5.609967 1.394161 5.460921 5.074737 6.894537 5.834158 6.733059 7.939271 7.881362 0.000000 10.424074 8.540007 9.176768 4.791521 7.556569 3.718767 5.521262 2.720835 1.337596 4.207500 5.993261 2.528420 4.752550 6.385480 7.184419 3.852799 6.356014 1.392738 7.343292 4.988267 8.400463 6.166779 8.644525 9.557643 9.677599 2.361881 0.000000 1.356829 1.355537 1.365651 4.896034 6.341481 6.733358 7.301119 7.808698 9.690643 7.563849 5.002183 7.460259 5.368760 6.071880 3.789744 8.900316 8.394118 7.808879 2.497113 9.817086 4.267793 9.592987 1.498989 3.772829 2.501294 7.099253 9.114001 0.000000 10.271002 8.184381 9.216335 5.690713 8.273220 4.986020 6.495218 1.335045 1.334666 5.413000 6.797488 4.189437 5.722793 7.204215 7.816195 5.187147 7.259736 2.680113 7.655885 6.127778 9.166301 7.129655 8.869347 10.199706 10.078726 2.272973 2.270178 9.054638 0.000000 8.350182 6.835865 6.934446 2.184942 5.917714 2.058824 4.389431 4.211995 4.271264 3.289018 3.869755 1.088371 2.467055 4.694656 4.838607 3.884042 5.625755 2.135788 5.121472 5.249646 5.903218 6.009435 6.340614 6.986981 7.187292 3.000125 3.081575 7.009642 4.655078 0.000000 9.737659 8.233184 8.508078 3.579078 5.958088 2.102252 3.961046 4.535587 3.987271 2.655505 4.443991 1.089762 3.274452 4.779568 5.720406 2.649838 4.916845 2.155530 6.293308 3.949628 6.669732 4.943679 7.603945 7.918901 8.341438 3.422125 2.657550 8.431702 4.686986 1.754262 0.000000 10.537956 8.966078 9.658654 4.857719 5.670916 2.689766 3.365281 4.483405 3.972481 2.159803 4.885327 2.510769 4.117657 4.664374 6.346763 1.077651 3.822119 2.721979 7.032308 2.127153 7.284482 3.384871 8.418128 8.631395 9.145625 3.634530 2.982529 9.312756 4.560613 3.566550 2.105512 0.000000 9.132889 8.296468 9.212230 5.931842 2.177363 4.412691 2.063118 7.372460 8.209499 3.315319 3.886894 5.739516 4.703888 2.499701 4.881483 3.820153 1.078860 6.380211 5.995045 3.389122 5.118270 2.160387 7.073127 6.354231 7.244409 6.428022 7.362333 8.338670 8.157397 6.446668 5.886772 4.897461 0.000000 3.927251 2.472487 3.302490 2.607201 4.506152 4.124866 4.855025 5.486830 7.267568 4.950667 2.715708 4.919863 2.858636 3.874114 2.153300 6.245835 6.042836 5.256427 1.081451 7.209798 3.391049 7.128290 2.147463 3.867065 3.403782 4.602925 6.611019 2.692893 6.727011 4.663160 5.912777 6.638503 6.206163 0.000000 11.931825 10.499165 11.396902 6.837885 5.925098 4.555008 3.839600 6.248458 5.849162 3.396593 6.110055 4.860473 5.838338 5.327885 7.570453 2.128520 3.365894 5.021549 8.449957 1.083305 8.283203 2.164785 9.803525 9.663126 10.363631 5.619881 5.171380 10.834594 6.305391 5.908295 4.435404 2.444475 4.303681 8.200103 0.000000 6.022205 6.021890 5.972624 4.484137 2.641208 4.873300 4.181013 8.467021 9.615314 5.014305 2.717964 6.153218 3.902452 2.849946 2.151686 6.322538 4.906721 7.250268 3.389458 6.822388 1.082761 6.204231 3.852165 2.144544 3.392764 7.257527 8.558160 5.350472 9.509297 6.083401 6.598522 7.098372 4.593994 4.289180 7.883531 0.000000 11.357321 10.248461 11.243612 7.295434 4.610729 5.229743 3.359891 7.549921 7.811368 3.871531 5.763664 6.136131 6.095564 4.548725 7.024566 3.396759 2.118165 6.531198 8.064555 2.177858 7.436180 1.081272 9.277609 8.742134 9.595202 6.811115 7.093236 10.455827 7.973746 7.082114 5.956901 4.291949 2.501195 8.060135 2.523217 6.893776 0.000000 4.824719 5.707638 5.229994 5.930198 4.712308 6.965909 6.512733 10.068437 11.469925 7.308397 4.659183 8.132905 5.739966 5.071617 3.411051 8.671204 7.233858 9.132678 3.869683 9.222473 2.148375 8.570720 3.384790 1.084038 2.147174 8.949852 10.489179 4.645727 11.217999 7.857309 8.706408 9.398773 6.798185 4.951095 10.295292 2.465279 9.215974 0.000000 2.507187 3.957675 3.281738 6.016741 6.054361 7.601887 7.627519 9.783211 11.474292 8.216283 5.386978 8.586544 6.201743 6.176733 3.903342 9.625599 8.541470 9.308743 3.409155 10.363113 3.400674 9.871122 2.158066 2.155436 1.082977 8.850989 10.676616 2.710399 11.013702 8.167636 9.378029 10.223102 8.229995 4.296487 11.440004 4.289714 10.617080 2.482239 0.000000 7.331330 5.398177 6.452092 2.937031 5.428165 2.721606 4.170494 2.065075 3.809842 3.443232 3.740518 2.797175 2.852404 4.369859 4.612392 4.094002 5.253889 2.164525 4.448477 5.200462 5.987480 5.716849 5.714959 6.979632 6.876220 1.085443 3.366131 6.103188 3.246557 3.119727 3.807549 4.069145 5.942818 3.577524 5.908478 6.431006 6.704201 8.007996 7.839839 0.000000 11.158554 9.358779 9.830902 5.249336 7.968265 4.057836 5.840249 3.807017 2.068476 4.477096 6.451105 2.750613 5.192746 6.793584 7.688131 3.951562 6.615731 2.159539 7.973211 5.040501 8.812047 6.314688 9.277028 10.006114 10.225858 3.364822 1.086755 9.829514 3.247140 3.254886 2.449070 2.944654 7.659652 7.329220 5.104515 8.869522 7.211692 10.883059 11.234800 4.296083 0.000000 10.892402 8.757180 9.892243 6.680394 9.169371 6.040366 7.440639 2.065782 2.065752 6.411587 7.762998 5.274373 6.737238 8.144975 8.732999 6.127102 8.132026 3.765097 8.486379 6.960326 10.100895 7.947281 9.650276 11.094408 10.902791 3.248678 3.246863 9.724097 1.084985 5.716502 5.750445 5.505556 9.005070 7.514042 7.052750 10.480094 8.726197 12.128319 11.806594 4.122066 4.124749 0.000000 C20H13F3N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.8861,-1.3378,-.9857;-3.9326,-2.2314,-1.3277;-4.8476,-2.3368,.6395;-.1909,-.8801,1.4639;-.4787,3.2367,-.8357;1.6949,.2775,.8898;1.5688,2.2937,-.3099;2.9207,-3.1581,-1.3446;4.859,-3.2754,.0346;2.3245,1.3061,.2623;-.5012,1.1629,.3164;2.4908,-.7671,1.5598;.271,.1268,.9157;.0781,2.2809,-.294;-1.9807,1.0531,.3356;3.7294,1.3979,.1709;2.1601,3.3534,-.9454;3.0753,-1.7836,.6088;-2.6143,-.13,-.0646;4.3153,2.4648,-.4681;-2.7793,2.1297,.7471;3.5158,3.4685,-1.0386;-4.0043,-.2222,-.0516;-4.1684,2.0293,.7612;-4.7937,.8513,.3639;2.4032,-2.2356,-.5259;4.327,-2.349,.8395;-4.6588,-1.5152,-.4349;4.1247,-3.6351,-1.0203;1.8114,-1.2637,2.25;3.2717,-.2961,2.1564;4.3461,.6235,.5966;1.4649,4.0692,-1.3555;-2.0213,-.9737,-.3904;5.3952,2.5216,-.5313;-2.3076,3.0523,1.0609;3.9461,4.3191,-1.5489;-4.7663,2.8735,1.0854;-5.8735,.769,.3734;1.425,-1.8465,-.7903;4.922,-2.0464,1.6971;4.5483,-4.3853,-1.6798; 0.2397072 0.1028799 0.0783000 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= 716 RedAO= T EigKep= 1.08D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.89D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.42989075811 -1439.42989075811 -0.000000000004 -1439.42989076 2 1.433919816115e+03 -8.698983113533e+03 3.160126831742e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13035 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= 740000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.22D-14 1.00D-09 XBig12= 4.40D+02 9.77D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.22D-14 1.00D-09 XBig12= 8.53D+01 1.44D+00. 126 vectors produced by pass 2 Test12= 6.22D-14 1.00D-09 XBig12= 7.74D-01 9.93D-02. 126 vectors produced by pass 3 Test12= 6.22D-14 1.00D-09 XBig12= 3.73D-03 5.56D-03. 126 vectors produced by pass 4 Test12= 6.22D-14 1.00D-09 XBig12= 9.62D-06 2.58D-04. 126 vectors produced by pass 5 Test12= 6.22D-14 1.00D-09 XBig12= 2.04D-08 1.47D-05. 67 vectors produced by pass 6 Test12= 6.22D-14 1.00D-09 XBig12= 4.08D-11 5.23D-07. 3 vectors produced by pass 7 Test12= 6.22D-14 1.00D-09 XBig12= 7.74D-14 2.92D-08. 2 vectors produced by pass 8 Test12= 6.22D-14 1.00D-09 XBig12= 1.54D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 828 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 381.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 479.420 10.562 399.691 -11.215 -24.127 265.988 514.842 9.454 465.337 -5.965 -35.020 324.782 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT60307.500S Thu Sep 5 20:56:13 2024 -24.71758 -24.71734 -24.71269 -19.10581 -19.10184 -14.42503 -14.39444 -14.33202 -14.33160 -10.43263 -10.30915 -10.29497 -10.29337 -10.24741 -10.24717 -10.23250 -10.23198 -10.23125 -10.22045 -10.21231 -10.20983 -10.20441 -10.20276 -10.19769 -10.18755 -10.18745 -10.18528 -10.18189 -10.18104 -1.32014 -1.23475 -1.22917 -1.07891 -1.05579 -1.02244 -1.00124 -0.96677 -0.90313 -0.88045 -0.85995 -0.83305 -0.81384 -0.80000 -0.78380 -0.75548 -0.73169 -0.70978 -0.68832 -0.68058 -0.67204 -0.66011 -0.64653 -0.63528 -0.62391 -0.59926 -0.59440 -0.58944 -0.57187 -0.55188 -0.54574 -0.54326 -0.53361 -0.50890 -0.50614 -0.50263 -0.49241 -0.48519 -0.48125 -0.47917 -0.46906 -0.46511 -0.46114 -0.45658 -0.44758 -0.44121 -0.44021 -0.43726 -0.42979 -0.42550 -0.42376 -0.41959 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0.82344 0.83379 0.84378 0.85041 0.85482 0.85586 0.86505 0.86998 0.87725 0.87856 0.88117 0.88803 0.89382 0.90848 0.91137 0.92222 0.92396 0.93428 0.94217 0.94652 0.94754 0.95161 0.95512 0.95890 0.96393 0.97156 0.97659 0.98413 0.99229 0.99739 1.00420 1.01318 1.03126 1.03912 1.04236 1.04600 1.05306 1.05697 1.06369 1.06822 1.07644 1.08265 1.08681 1.09212 1.09640 1.10146 1.10829 1.11776 1.12795 1.13476 1.14634 1.15195 1.15462 1.15557 1.16215 1.18130 1.19414 1.20647 1.20924 1.22335 1.23219 1.24957 1.26661 1.26972 1.27716 1.29426 1.29740 1.31680 1.32940 1.33923 1.34709 1.35880 1.36440 1.37899 1.38481 1.39040 1.40349 1.40909 1.41266 1.41959 1.43161 1.44369 1.45003 1.46044 1.46906 1.47412 1.48138 1.48336 1.48985 1.49441 1.50082 1.51345 1.51580 1.52448 1.52800 1.53401 1.53704 1.54597 1.55192 1.55676 1.55737 1.56528 1.57273 1.57780 1.58507 1.58864 1.59189 1.60087 1.61068 1.61701 1.62059 1.63536 1.64938 1.65266 1.65944 1.67390 1.68903 1.69630 1.70518 1.71223 1.72201 1.72618 1.73230 1.73685 1.74542 1.75752 1.76308 1.77248 1.77650 1.78641 1.78736 1.79374 1.80307 1.80603 1.81733 1.82361 1.82895 1.83643 1.84269 1.85287 1.86747 1.87688 1.88277 1.89162 1.91129 1.91878 1.92704 1.93360 1.93833 1.94323 1.95072 1.96184 1.96286 1.96886 1.98451 1.99425 1.99727 2.00280 2.01268 2.02019 2.02085 2.03711 2.05754 2.05980 2.06536 2.07593 2.08504 2.09988 2.10786 2.11267 2.12275 2.13560 2.16674 2.17105 2.17318 2.17932 2.18991 2.20188 2.21613 2.22601 2.23729 2.24455 2.26601 2.28799 2.29833 2.31241 2.32119 2.33573 2.35217 2.36824 2.37237 2.40026 2.40735 2.41399 2.41759 2.42577 2.44781 2.44978 2.45760 2.47213 2.49244 2.50030 2.51964 2.52874 2.54902 2.57784 2.60061 2.61560 2.62743 2.63832 2.65794 2.67161 2.68190 2.68873 2.69652 2.70098 2.70763 2.71799 2.72618 2.73814 2.74487 2.74572 2.75665 2.75978 2.76943 2.77182 2.78896 2.79545 2.79904 2.80821 2.81088 2.81854 2.82362 2.82635 2.83824 2.84181 2.85220 2.85625 2.86751 2.87143 2.88010 2.88307 2.88650 2.89407 2.90376 2.91217 2.92156 2.92723 2.93598 2.94126 2.94751 2.95493 2.95987 2.96317 2.96893 2.98283 2.99541 3.00865 3.01422 3.03483 3.04444 3.05208 3.07007 3.10453 3.11206 3.20399 3.21828 3.24125 3.25662 3.28968 3.29061 3.32216 3.34991 3.35324 3.36242 3.38058 3.39208 3.40956 3.42363 3.44824 3.48378 3.49416 3.50525 3.52717 3.56340 3.57661 3.58072 3.59786 3.61089 3.62251 3.64418 3.66313 3.67346 3.69014 3.71629 3.73292 3.74753 3.75521 3.76150 3.76903 3.77742 3.78146 3.78541 3.79634 3.82459 3.87140 3.87417 3.91140 3.91346 3.92191 3.93019 3.94144 3.95447 3.96710 3.99395 4.02279 4.02824 4.04210 4.10419 4.11763 4.15813 4.16027 4.16888 4.17144 4.19853 4.27676 4.29065 4.37861 4.41591 4.43011 4.48687 4.70420 4.85012 4.89361 4.90410 4.91165 4.92843 4.95310 5.07817 5.11503 5.13786 5.26729 5.27184 5.30561 5.34927 5.79782 5.83239 6.32802 6.35115 6.36676 6.38907 6.39728 6.41729 6.46698 6.71982 6.73120 23.50554 23.62985 23.69152 23.75839 23.80488 23.87382 23.91522 23.93736 23.94293 23.94943 23.95179 23.96958 23.99123 24.03963 24.08201 24.08596 24.09997 24.10837 24.16240 24.18406 35.54877 35.60822 35.61886 35.64353 50.05361 50.07661 66.75593 66.76691 66.81743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.137745 -0.138749 -0.097217 -0.373452 -0.413118 0.284891 0.100978 -0.162952 -0.155161 -0.256210 0.842602 -1.094488 -0.831020 -0.650865 1.673522 0.116159 0.380857 1.091911 -0.642282 -0.360097 -0.335242 -0.372890 -0.514654 -0.375551 -0.443795 -0.179129 -0.399612 0.917930 0.009876 0.254837 0.224906 0.201220 0.216866 0.186749 0.192373 0.163513 0.187160 0.163940 0.171869 0.201307 0.173660 0.177103 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C -0.137745 -0.138749 -0.097217 -0.373452 -0.413118 0.284891 0.100978 -0.162952 -0.155161 -0.256210 0.842602 -0.614744 -0.831020 -0.650865 1.673522 0.317379 0.597723 1.091911 -0.455533 -0.167725 -0.171729 -0.185730 -0.514654 -0.211611 -0.271926 0.022177 -0.225952 0.917930 0.186979 0.00000 5.14274763e+00 3.04885454e+00 8.19921059e-01 4.79419918e+02 1.05619717e+01 3.99691393e+02 -1.12151911e+01 -2.41272754e+01 2.65987544e+02 0.0003 0.0007 0.0011 5.4577 7.3877 13.2245 22.2961 25.0271 29.3064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4590 24.5285 29.1702 40.0342 44.0536 57.8572 74.7557 85.3420 111.7272 132.8835 133.5005 176.6825 199.9520 210.5100 224.1367 246.6774 281.9673 324.6832 339.1342 341.3039 347.1339 377.7665 407.1881 411.9901 420.2898 426.3767 443.8419 455.5298 464.0188 471.1989 524.2685 541.3288 557.6997 562.1831 573.1715 636.0873 642.3556 650.4798 659.2801 686.6579 692.7199 709.6470 713.4464 724.1655 741.6760 745.4453 764.1710 765.5070 785.0619 811.1190 828.9767 853.8236 874.2880 881.8617 910.2758 927.3941 943.9096 953.4676 990.8117 1002.5936 1006.5063 1009.8981 1014.3930 1021.0323 1039.1029 1040.7911 1064.1110 1071.1633 1074.8300 1089.1902 1095.0452 1101.3144 1131.0338 1134.0131 1164.8949 1194.8375 1203.3883 1210.0496 1222.2077 1235.6165 1258.9317 1280.3214 1301.9777 1314.6180 1318.2165 1342.1741 1350.5950 1353.5761 1374.4711 1388.0994 1410.2539 1429.2959 1455.5519 1459.7766 1468.6338 1472.7217 1497.4730 1520.2333 1540.7649 1587.1039 1605.2917 1620.9269 1625.1561 1628.5909 1643.6563 1664.9155 1701.5572 3092.1922 3134.9701 3155.3658 3174.1634 3177.6321 3178.8906 3197.0436 3200.3741 3202.7034 3211.3439 3221.1297 3252.8887 3264.6220 11.7401 9.8746 8.8991 7.5164 5.9359 7.9117 5.5340 8.1246 7.5717 5.4253 6.5666 5.3715 5.4592 6.3255 6.8859 5.8449 5.3714 6.6897 7.1021 6.0441 7.0651 8.9119 4.7695 4.1262 4.2344 6.9422 3.0504 3.6741 6.5286 5.2180 6.8693 3.3482 6.5558 9.3102 10.4530 7.0712 7.5369 7.7560 8.4216 8.1357 6.6731 3.9601 2.5647 4.2484 2.2768 6.5484 6.5699 5.9147 1.5641 1.9105 3.9271 4.5074 1.4061 4.1373 2.2305 1.6462 1.4956 2.3458 1.3277 1.3857 1.3510 1.5995 6.1629 1.3294 4.7212 7.4067 4.3612 5.4898 4.6576 3.9371 2.3595 2.6429 2.0282 4.4275 1.8285 1.5186 1.1335 2.4243 1.7720 3.2102 2.2897 2.4365 4.2932 2.0323 2.6166 4.3852 2.7049 1.6726 1.5814 3.1577 1.3155 2.1934 2.7102 2.5691 2.2797 1.9308 1.3255 2.5508 3.1006 6.4865 5.1456 5.6844 4.6327 8.3438 5.8967 5.7965 10.5510 1.0616 1.1036 1.0922 1.0906 1.0885 1.0944 1.0918 1.0917 1.0964 1.0919 1.0945 1.0950 1.0920 0.0032 0.0035 0.0045 0.0071 0.0068 0.0156 0.0182 0.0349 0.0557 0.0564 0.0690 0.0988 0.1286 0.1652 0.2038 0.2095 0.2516 0.4155 0.4813 0.4148 0.5016 0.7493 0.4659 0.4126 0.4407 0.7436 0.3540 0.4492 0.8282 0.6826 1.1124 0.5781 1.2014 1.7337 2.0233 1.6857 1.8323 1.9336 2.1567 2.2601 1.8866 1.1750 0.7692 1.3126 0.7379 2.1440 2.2604 2.0421 0.5679 0.7406 1.5900 1.9360 0.6333 1.8957 1.0889 0.8342 0.7851 1.2565 0.7679 0.8207 0.8064 0.9611 3.7364 0.8165 3.0034 4.7272 2.9096 3.7113 3.1703 2.7519 1.6670 1.8886 1.5286 3.3546 1.4619 1.2774 0.9671 2.0914 1.5596 2.8876 2.1381 2.3532 4.2879 2.0693 2.6789 4.6543 2.9070 1.8055 1.7602 3.5848 1.5415 2.6401 3.3830 3.2256 2.8971 2.4674 1.7512 3.4734 4.3368 9.6266 7.8126 8.7996 7.2090 13.0388 9.3861 9.4667 17.9986 5.9808 6.3902 6.4070 6.4739 6.4755 6.5157 6.5747 6.5879 6.6261 6.6342 6.6908 6.8264 6.8573 0.1889 0.2042 1.5472 1.9574 0.1261 5.6473 5.8187 1.9008 3.9393 4.7783 1.5927 1.5978 0.1765 0.8431 2.5978 6.1813 7.0642 1.5626 12.8051 4.2895 16.3149 3.1748 0.8901 0.0958 2.2090 24.2426 27.2863 1.3912 8.7624 6.2156 9.8638 7.0614 54.4944 32.9665 8.0900 4.0656 23.9004 9.0533 18.1859 14.7779 5.2501 6.0874 58.7429 23.6394 49.4371 5.6348 41.8834 72.5560 60.3045 31.3239 37.5551 41.6969 3.7210 14.3018 19.7895 28.6290 31.0443 51.1597 1.0763 0.0412 2.2141 2.3968 4.6497 0.6821 207.1516 229.7022 17.9802 284.7739 33.0022 91.8260 61.4185 170.8970 91.4189 5.1335 76.2397 136.7374 5.7718 38.3971 121.6036 30.2667 4.4803 18.3149 463.0425 15.7249 148.8642 91.3922 45.9629 4.6588 21.8665 288.9780 46.4841 15.7248 167.0478 113.1414 30.4259 7.1321 55.3517 50.7704 39.6970 573.0777 239.0142 448.1874 35.4799 1456.6384 210.3310 163.3574 374.8937 19.4376 14.8948 21.0292 21.6682 7.2412 6.6950 4.1607 1.7505 7.7097 0.2195 1.0265 28.6660 0.5639 0.13 -0.05 -0.20 0.13 -0.27 0.37 -0.29 0.17 0.20 -0.02 0.02 0.02 0.04 -0.01 -0.04 -0.01 -0.01 0.02 0.02 0.01 0.05 -0.03 0.09 -0.12 -0.03 0.01 -0.13 0.01 -0.00 0.05 0.01 0.00 -0.01 -0.02 -0.04 -0.01 -0.01 0.01 0.01 0.02 -0.00 -0.01 0.00 0.01 -0.05 0.01 -0.01 0.08 0.04 0.02 0.09 -0.02 -0.01 -0.06 0.01 -0.03 0.02 0.03 0.01 0.12 -0.01 0.04 -0.15 0.04 0.03 0.13 0.01 -0.02 -0.01 -0.01 0.04 -0.19 0.00 0.01 -0.12 -0.02 0.05 -0.08 -0.03 -0.02 -0.08 0.00 -0.05 0.09 -0.03 0.07 -0.14 -0.03 -0.07 -0.04 -0.02 -0.08 0.01 0.00 -0.02 0.07 0.05 0.03 0.09 0.02 -0.05 0.11 0.03 0.01 0.15 -0.02 0.06 -0.20 0.06 0.04 0.17 -0.02 0.07 -0.28 0.00 0.02 -0.15 -0.02 0.06 -0.06 -0.03 -0.07 -0.07 -0.03 0.10 -0.18 0.10 -0.19 0.09 0.15 -0.02 -0.05 0.30 -0.11 0.01 -0.01 0.11 0.10 0.03 0.08 0.03 0.00 0.06 0.05 0.02 0.06 0.04 -0.28 -0.00 0.00 -0.22 -0.11 -0.08 0.01 0.04 0.03 0.01 0.08 0.04 -0.01 0.03 0.02 0.00 0.09 0.07 0.02 0.07 0.04 0.01 0.05 -0.01 0.01 0.00 -0.01 0.04 0.05 0.04 -0.11 0.00 -0.01 0.07 0.02 0.01 0.03 -0.00 -0.01 -0.04 0.04 -0.08 0.04 0.02 0.02 0.07 -0.03 -0.03 -0.03 -0.01 -0.13 0.02 -0.05 -0.10 -0.18 0.04 0.02 -0.13 -0.07 -0.07 0.15 -0.08 0.00 -0.29 -0.07 -0.05 0.00 0.07 0.05 0.04 0.00 -0.03 0.00 -0.02 -0.03 0.05 0.07 0.06 0.11 0.02 0.06 0.03 -0.03 -0.04 -0.08 0.07 -0.10 0.05 0.02 0.02 -0.07 -0.01 -0.18 0.02 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Triflumezopyrim CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 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 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 745 A 716 A 716 1148 745 102 102 2665.5516003557 42 42 42 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 -0.0458650955 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.175211 0.000000 2.172056 2.172095 0.000000 6.216519 4.859928 4.948370 0.000000 7.084350 6.486215 7.233778 4.724335 0.000000 7.974806 6.548284 7.049886 2.285964 4.056969 0.000000 8.319810 7.195637 7.969496 4.039315 2.314693 2.349590 0.000000 9.000058 6.915652 8.059565 4.770556 7.259996 4.277660 5.711412 0.000000 10.965971 8.957580 9.770605 5.769015 8.464988 4.833863 6.477618 2.381847 0.000000 8.715522 7.361529 8.053004 3.542601 3.576424 1.359454 1.368950 4.781856 5.240763 0.000000 6.078248 5.098811 5.589533 2.363667 2.372477 2.436330 2.440501 5.756640 6.964917 2.829843 0.000000 8.773660 7.193144 7.560581 2.685751 5.530574 1.474307 3.703370 3.786442 3.771774 2.451387 3.771380 0.000000 6.608338 5.316395 5.687329 1.236019 3.647061 1.432048 2.807471 4.787510 5.779384 2.456459 1.424429 2.478187 0.000000 7.010265 6.124856 6.815877 3.626877 1.231707 2.833560 1.490857 6.226244 7.337406 2.511185 1.399295 4.306756 2.478009 0.000000 4.765943 4.167036 4.450078 2.866015 2.897573 3.797193 3.815030 6.676874 8.099910 4.313201 1.483643 4.980594 2.502964 2.478327 0.000000 10.063757 8.609509 9.366559 4.714858 4.701316 2.431372 2.387867 4.869098 4.809862 1.410902 4.239659 2.854967 3.759115 3.785226 5.722862 0.000000 9.313943 8.273838 9.165025 5.408706 2.643647 3.611863 1.369788 6.567862 7.223931 2.382659 3.670568 4.833631 4.176485 2.430947 4.906946 2.744535 0.000000 9.113060 7.284320 7.942246 3.495045 6.318284 2.496501 4.442747 2.393541 2.395179 3.198371 4.643145 1.509718 3.407037 5.130118 5.803864 3.277429 5.444376 0.000000 3.607101 2.783620 3.217615 2.961795 4.060843 4.432440 4.840790 6.437674 8.108907 5.153744 2.506394 5.395107 3.058168 3.621327 1.400568 6.529416 5.975380 5.963223 0.000000 10.899280 9.529924 10.403810 5.935141 4.869586 3.673488 2.756331 5.859149 5.787748 2.416471 5.050628 4.229220 4.872039 4.244747 6.502109 1.374644 2.379507 4.554719 7.410466 0.000000 4.967616 4.965171 4.923270 4.033978 3.003980 4.844562 4.477771 8.051431 9.384414 5.192525 2.511973 6.068484 3.653031 3.044915 1.402176 6.575052 5.362844 7.043422 2.406728 7.205712 0.000000 10.559243 9.383490 10.318094 6.237951 4.006315 4.149344 2.387847 6.660263 6.959608 2.790652 4.825783 5.073752 5.051197 3.712512 6.159006 2.407429 1.363731 5.521955 7.174692 1.404318 6.679047 0.000000 2.378678 2.381189 2.379120 4.155902 5.000890 5.797968 6.120112 7.631901 9.374826 6.518223 3.784870 6.714125 4.397235 4.794762 2.423095 7.904701 7.182167 7.279744 1.393054 8.752602 2.769425 8.434856 0.000000 4.164025 4.751018 4.420321 4.977916 4.197866 6.120771 5.842317 9.033192 10.495846 6.552067 3.794316 7.266576 4.832394 4.382841 2.433154 7.944979 6.686981 8.187381 2.785668 8.583319 1.392758 8.022296 2.399379 0.000000 2.794077 3.620203 3.200512 5.039241 5.074278 6.535100 6.558623 8.860346 10.503018 7.133390 4.304008 7.557341 5.145943 5.119600 2.820373 8.542783 7.505308 8.302058 2.428233 9.288064 2.416293 8.824035 1.395840 1.391552 0.000000 8.350400 6.386296 7.344498 3.539141 6.192507 2.970118 4.610601 1.337549 2.725164 3.629165 4.549142 2.552318 3.493623 5.085107 5.547634 3.930276 5.609967 1.394161 5.460921 5.074737 6.894537 5.834158 6.733059 7.939271 7.881362 0.000000 10.424074 8.540007 9.176768 4.791521 7.556569 3.718767 5.521262 2.720835 1.337596 4.207500 5.993261 2.528420 4.752550 6.385480 7.184419 3.852799 6.356014 1.392738 7.343292 4.988267 8.400463 6.166779 8.644525 9.557643 9.677599 2.361881 0.000000 1.356829 1.355537 1.365651 4.896034 6.341481 6.733358 7.301119 7.808698 9.690643 7.563849 5.002183 7.460259 5.368760 6.071880 3.789744 8.900316 8.394118 7.808879 2.497113 9.817086 4.267793 9.592987 1.498989 3.772829 2.501294 7.099253 9.114001 0.000000 10.271002 8.184381 9.216335 5.690713 8.273220 4.986020 6.495218 1.335045 1.334666 5.413000 6.797488 4.189437 5.722793 7.204215 7.816195 5.187147 7.259736 2.680113 7.655885 6.127778 9.166301 7.129655 8.869347 10.199706 10.078726 2.272973 2.270178 9.054638 0.000000 8.350182 6.835865 6.934446 2.184942 5.917714 2.058824 4.389431 4.211995 4.271264 3.289018 3.869755 1.088371 2.467055 4.694656 4.838607 3.884042 5.625755 2.135788 5.121472 5.249646 5.903218 6.009435 6.340614 6.986981 7.187292 3.000125 3.081575 7.009642 4.655078 0.000000 9.737659 8.233184 8.508078 3.579078 5.958088 2.102252 3.961046 4.535587 3.987271 2.655505 4.443991 1.089762 3.274452 4.779568 5.720406 2.649838 4.916845 2.155530 6.293308 3.949628 6.669732 4.943679 7.603945 7.918901 8.341438 3.422125 2.657550 8.431702 4.686986 1.754262 0.000000 10.537956 8.966078 9.658654 4.857719 5.670916 2.689766 3.365281 4.483405 3.972481 2.159803 4.885327 2.510769 4.117657 4.664374 6.346763 1.077651 3.822119 2.721979 7.032308 2.127153 7.284482 3.384871 8.418128 8.631395 9.145625 3.634530 2.982529 9.312756 4.560613 3.566550 2.105512 0.000000 9.132889 8.296468 9.212230 5.931842 2.177363 4.412691 2.063118 7.372460 8.209499 3.315319 3.886894 5.739516 4.703888 2.499701 4.881483 3.820153 1.078860 6.380211 5.995045 3.389122 5.118270 2.160387 7.073127 6.354231 7.244409 6.428022 7.362333 8.338670 8.157397 6.446668 5.886772 4.897461 0.000000 3.927251 2.472487 3.302490 2.607201 4.506152 4.124866 4.855025 5.486830 7.267568 4.950667 2.715708 4.919863 2.858636 3.874114 2.153300 6.245835 6.042836 5.256427 1.081451 7.209798 3.391049 7.128290 2.147463 3.867065 3.403782 4.602925 6.611019 2.692893 6.727011 4.663160 5.912777 6.638503 6.206163 0.000000 11.931825 10.499165 11.396902 6.837885 5.925098 4.555008 3.839600 6.248458 5.849162 3.396593 6.110055 4.860473 5.838338 5.327885 7.570453 2.128520 3.365894 5.021549 8.449957 1.083305 8.283203 2.164785 9.803525 9.663126 10.363631 5.619881 5.171380 10.834594 6.305391 5.908295 4.435404 2.444475 4.303681 8.200103 0.000000 6.022205 6.021890 5.972624 4.484137 2.641208 4.873300 4.181013 8.467021 9.615314 5.014305 2.717964 6.153218 3.902452 2.849946 2.151686 6.322538 4.906721 7.250268 3.389458 6.822388 1.082761 6.204231 3.852165 2.144544 3.392764 7.257527 8.558160 5.350472 9.509297 6.083401 6.598522 7.098372 4.593994 4.289180 7.883531 0.000000 11.357321 10.248461 11.243612 7.295434 4.610729 5.229743 3.359891 7.549921 7.811368 3.871531 5.763664 6.136131 6.095564 4.548725 7.024566 3.396759 2.118165 6.531198 8.064555 2.177858 7.436180 1.081272 9.277609 8.742134 9.595202 6.811115 7.093236 10.455827 7.973746 7.082114 5.956901 4.291949 2.501195 8.060135 2.523217 6.893776 0.000000 4.824719 5.707638 5.229994 5.930198 4.712308 6.965909 6.512733 10.068437 11.469925 7.308397 4.659183 8.132905 5.739966 5.071617 3.411051 8.671204 7.233858 9.132678 3.869683 9.222473 2.148375 8.570720 3.384790 1.084038 2.147174 8.949852 10.489179 4.645727 11.217999 7.857309 8.706408 9.398773 6.798185 4.951095 10.295292 2.465279 9.215974 0.000000 2.507187 3.957675 3.281738 6.016741 6.054361 7.601887 7.627519 9.783211 11.474292 8.216283 5.386978 8.586544 6.201743 6.176733 3.903342 9.625599 8.541470 9.308743 3.409155 10.363113 3.400674 9.871122 2.158066 2.155436 1.082977 8.850989 10.676616 2.710399 11.013702 8.167636 9.378029 10.223102 8.229995 4.296487 11.440004 4.289714 10.617080 2.482239 0.000000 7.331330 5.398177 6.452092 2.937031 5.428165 2.721606 4.170494 2.065075 3.809842 3.443232 3.740518 2.797175 2.852404 4.369859 4.612392 4.094002 5.253889 2.164525 4.448477 5.200462 5.987480 5.716849 5.714959 6.979632 6.876220 1.085443 3.366131 6.103188 3.246557 3.119727 3.807549 4.069145 5.942818 3.577524 5.908478 6.431006 6.704201 8.007996 7.839839 0.000000 11.158554 9.358779 9.830902 5.249336 7.968265 4.057836 5.840249 3.807017 2.068476 4.477096 6.451105 2.750613 5.192746 6.793584 7.688131 3.951562 6.615731 2.159539 7.973211 5.040501 8.812047 6.314688 9.277028 10.006114 10.225858 3.364822 1.086755 9.829514 3.247140 3.254886 2.449070 2.944654 7.659652 7.329220 5.104515 8.869522 7.211692 10.883059 11.234800 4.296083 0.000000 10.892402 8.757180 9.892243 6.680394 9.169371 6.040366 7.440639 2.065782 2.065752 6.411587 7.762998 5.274373 6.737238 8.144975 8.732999 6.127102 8.132026 3.765097 8.486379 6.960326 10.100895 7.947281 9.650276 11.094408 10.902791 3.248678 3.246863 9.724097 1.084985 5.716502 5.750445 5.505556 9.005070 7.514042 7.052750 10.480094 8.726197 12.128319 11.806594 4.122066 4.124749 0.000000 C20H13F3N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 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0.2397072 0.1028799 0.0783000 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= 716 RedAO= T EigKep= 1.08D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.89D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.42989075795 -1439.42989075774 0.000000000206 -1439.42989076 2 1.433919816096e+03 -8.698983112818e+03 3.160126831047e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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. PT741.600S Thu Sep 5 20:57:48 2024 -24.71758 -24.71734 -24.71269 -19.10581 -19.10184 -14.42503 -14.39444 -14.33202 -14.33160 -10.43263 -10.30915 -10.29497 -10.29337 -10.24741 -10.24717 -10.23250 -10.23198 -10.23125 -10.22045 -10.21231 -10.20983 -10.20441 -10.20276 -10.19769 -10.18755 -10.18745 -10.18528 -10.18189 -10.18104 -1.32014 -1.23475 -1.22917 -1.07891 -1.05579 -1.02244 -1.00124 -0.96677 -0.90313 -0.88045 -0.85995 -0.83305 -0.81384 -0.80000 -0.78380 -0.75548 -0.73169 -0.70978 -0.68832 -0.68058 -0.67204 -0.66011 -0.64653 -0.63528 -0.62391 -0.59926 -0.59440 -0.58944 -0.57187 -0.55188 -0.54574 -0.54326 -0.53361 -0.50890 -0.50614 -0.50263 -0.49241 -0.48519 -0.48125 -0.47917 -0.46906 -0.46511 -0.46114 -0.45658 -0.44758 -0.44121 -0.44021 -0.43726 -0.42979 -0.42550 -0.42376 -0.41959 -0.41701 -0.41501 -0.41231 -0.41035 -0.40043 -0.39248 -0.37897 -0.36412 -0.35887 -0.34836 -0.33158 -0.33004 -0.31798 -0.30149 -0.29071 -0.28081 -0.27709 -0.27010 -0.26747 -0.26300 -0.22250 -0.08639 -0.05890 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0.34417 0.34568 0.34702 0.34943 0.35487 0.35958 0.36421 0.36639 0.36772 0.36900 0.37423 0.38032 0.38415 0.38490 0.38800 0.39214 0.39543 0.40076 0.40835 0.40879 0.41120 0.41991 0.42260 0.43071 0.44124 0.44759 0.44850 0.45715 0.46415 0.47086 0.47288 0.47840 0.48912 0.49410 0.50146 0.50529 0.51349 0.52148 0.52287 0.53172 0.53578 0.54227 0.54259 0.55328 0.55447 0.56349 0.57023 0.57306 0.57438 0.58039 0.59216 0.59496 0.59689 0.60246 0.60507 0.61597 0.61981 0.62336 0.62959 0.63295 0.63412 0.64547 0.64701 0.65340 0.65709 0.65882 0.66158 0.66455 0.66635 0.67438 0.68083 0.68723 0.69703 0.69820 0.70423 0.70573 0.70992 0.71650 0.72193 0.72287 0.72559 0.73381 0.73751 0.74239 0.74534 0.74613 0.75220 0.75823 0.75979 0.76578 0.77280 0.77817 0.78676 0.78788 0.79273 0.80446 0.80610 0.81594 0.81976 0.82344 0.83379 0.84378 0.85041 0.85482 0.85586 0.86505 0.86998 0.87725 0.87856 0.88117 0.88803 0.89382 0.90848 0.91137 0.92222 0.92396 0.93428 0.94217 0.94652 0.94754 0.95161 0.95512 0.95890 0.96393 0.97156 0.97659 0.98413 0.99229 0.99739 1.00420 1.01318 1.03126 1.03912 1.04236 1.04600 1.05306 1.05697 1.06369 1.06822 1.07644 1.08265 1.08681 1.09212 1.09640 1.10146 1.10829 1.11776 1.12795 1.13476 1.14634 1.15195 1.15462 1.15557 1.16215 1.18130 1.19414 1.20647 1.20924 1.22335 1.23219 1.24957 1.26661 1.26972 1.27716 1.29426 1.29740 1.31680 1.32940 1.33923 1.34709 1.35880 1.36440 1.37899 1.38481 1.39040 1.40349 1.40909 1.41266 1.41959 1.43161 1.44369 1.45003 1.46044 1.46906 1.47412 1.48138 1.48336 1.48985 1.49441 1.50082 1.51345 1.51580 1.52448 1.52800 1.53401 1.53704 1.54597 1.55192 1.55676 1.55737 1.56528 1.57273 1.57780 1.58507 1.58864 1.59189 1.60087 1.61068 1.61701 1.62059 1.63536 1.64938 1.65266 1.65944 1.67390 1.68903 1.69630 1.70518 1.71223 1.72201 1.72618 1.73230 1.73685 1.74542 1.75752 1.76308 1.77248 1.77650 1.78641 1.78736 1.79374 1.80307 1.80603 1.81733 1.82361 1.82895 1.83643 1.84269 1.85287 1.86747 1.87688 1.88277 1.89162 1.91129 1.91878 1.92704 1.93360 1.93833 1.94323 1.95072 1.96184 1.96286 1.96886 1.98451 1.99425 1.99727 2.00280 2.01268 2.02019 2.02085 2.03711 2.05754 2.05980 2.06536 2.07593 2.08504 2.09988 2.10786 2.11267 2.12275 2.13560 2.16674 2.17105 2.17318 2.17932 2.18991 2.20188 2.21613 2.22601 2.23729 2.24455 2.26601 2.28799 2.29833 2.31241 2.32119 2.33573 2.35217 2.36824 2.37237 2.40026 2.40735 2.41399 2.41759 2.42577 2.44781 2.44978 2.45760 2.47213 2.49244 2.50030 2.51964 2.52874 2.54902 2.57784 2.60061 2.61560 2.62743 2.63832 2.65794 2.67161 2.68190 2.68873 2.69652 2.70098 2.70763 2.71799 2.72618 2.73814 2.74487 2.74572 2.75665 2.75978 2.76943 2.77182 2.78896 2.79545 2.79904 2.80821 2.81088 2.81854 2.82362 2.82635 2.83824 2.84181 2.85220 2.85625 2.86751 2.87143 2.88010 2.88307 2.88650 2.89407 2.90376 2.91217 2.92156 2.92723 2.93598 2.94126 2.94751 2.95493 2.95987 2.96317 2.96893 2.98283 2.99541 3.00865 3.01422 3.03483 3.04444 3.05208 3.07007 3.10453 3.11206 3.20399 3.21828 3.24125 3.25662 3.28968 3.29061 3.32216 3.34991 3.35324 3.36242 3.38058 3.39208 3.40956 3.42363 3.44824 3.48378 3.49416 3.50525 3.52717 3.56340 3.57661 3.58072 3.59786 3.61089 3.62251 3.64418 3.66313 3.67346 3.69014 3.71629 3.73292 3.74753 3.75521 3.76150 3.76903 3.77742 3.78146 3.78541 3.79634 3.82459 3.87140 3.87417 3.91140 3.91346 3.92191 3.93019 3.94144 3.95447 3.96710 3.99395 4.02279 4.02824 4.04210 4.10419 4.11763 4.15813 4.16027 4.16888 4.17144 4.19853 4.27676 4.29065 4.37861 4.41591 4.43011 4.48687 4.70420 4.85012 4.89361 4.90410 4.91165 4.92843 4.95310 5.07817 5.11503 5.13786 5.26729 5.27184 5.30561 5.34927 5.79782 5.83239 6.32802 6.35115 6.36676 6.38907 6.39728 6.41729 6.46698 6.71982 6.73120 23.50554 23.62985 23.69152 23.75839 23.80488 23.87382 23.91522 23.93736 23.94293 23.94943 23.95179 23.96958 23.99123 24.03963 24.08201 24.08596 24.09997 24.10837 24.16240 24.18406 35.54877 35.60822 35.61886 35.64353 50.05361 50.07661 66.75593 66.76691 66.81743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.137745 -0.138749 -0.097217 -0.373452 -0.413118 0.284891 0.100978 -0.162952 -0.155161 -0.256210 0.842602 -1.094488 -0.831020 -0.650865 1.673522 0.116159 0.380857 1.091911 -0.642282 -0.360097 -0.335242 -0.372890 -0.514654 -0.375551 -0.443795 -0.179129 -0.399612 0.917930 0.009876 0.254837 0.224906 0.201220 0.216866 0.186749 0.192373 0.163513 0.187160 0.163940 0.171869 0.201307 0.173660 0.177103 -0.00000 13.0716 7.7494 2.0840 15.3383 -146.5468 -172.1958 -168.1867 17.0415 0.4976 -1.0066 15.7630 -9.8860 -5.8769 17.0415 0.4976 -1.0066 63.9948 41.9057 1.6603 27.8519 195.5250 32.4451 12.0019 -0.1917 -4.9904 -39.5015 -11072.2861 -4654.8704 -873.9135 499.3021 -99.3946 501.6463 -21.0870 114.8954 -28.9615 -2640.9825 -1962.8817 -919.5986 -29.4256 -167.3004 49.5808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES ALCAMI 2024-09-05T00:00:00.000 0 Wavefunction Triflumezopyrim CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.4298908 RMSD=3.338e-10 Dipole=-4.5908881,-3.2617324,2.1680605 Quadrupole=7.1562233,-2.3497057,-4.8065176,13.7714156,-6.0725977,0.0824806 PG=C01 [X(C20H13F3N4O2)] 0 5.5313380874 1.7083247331 -1.718378366 0 3.4644918587 2.0829908729 -2.2834587584 0 4.3167727575 3.0806930931 -0.552503948 0 -0.053893179 1.3445470596 0.9867955495 0 0.9390471551 -3.2403960274 0.4284888795 0 -1.7160733833 -0.224776366 0.9900685693 0 -1.2431936055 -2.5009534101 0.6495176298 0 -3.4469330723 1.8455655494 -2.3289945764 0 -5.401519253 2.1803967775 -1.009647617 0 -2.1591333559 -1.5006142546 0.8349895175 0 0.6042432585 -0.9069445335 0.6959946348 0 -2.6826119978 0.8587308832 1.2457943064 0 -0.3363735436 0.1452444227 0.8887036765 0 0.2250572512 -2.2495939099 0.5885843347 0 2.0455593026 -0.5680135877 0.6015009784 0 -3.5286224328 -1.8394920952 0.8524823866 0 -1.6433193049 -3.8021162992 0.4972191331 0 -3.408695129 1.3246988111 0.0068726903 0 2.4848008751 0.4527689837 -0.2509428847 0 -3.9221123467 -3.1476894701 0.6994110854 0 3.0017704285 -1.2631179928 1.3555482274 0 -2.9603876775 -4.1550932908 0.5195962799 0 3.8407643764 0.7593736051 -0.3401323185 0 4.3555320429 -0.9488424444 1.2642462525 0 4.787299542 0.0670369727 0.4169081194 0 -2.8000559937 1.4035135515 -1.2449381485 0 -4.7394519762 1.7317717425 0.0625299437 0 4.2824810856 1.8897554638 -1.2199574082 0 -4.7178090734 2.2157889488 -2.1553445247 0 -2.1047994108 1.6827546642 1.6601249435 0 -3.3863222571 0.5381328511 2.0136422822 0 -4.2702915647 -1.0677833154 0.9778764819 0 -0.8340562471 -4.5022723293 0.3600575393 0 1.7679231896 1.0014117842 -0.8464368162 0 -4.9772004502 -3.3928919681 0.7140412653 0 2.6812955729 -2.0550225785 2.0207956449 0 -3.2378117308 -5.1927161141 0.3950042374 0 5.0772697507 -1.4977983741 1.8582836833 0 5.8389856414 0.3146809866 0.3429555729 0 -1.7672395931 1.1010041194 -1.3862365523 0 -5.2915709795 1.6940236102 0.9978245465 0 -5.2467101144 2.5773168571 -3.0309888982 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.5313,1.7083,-1.7184;3.4645,2.083,-2.2835;4.3168,3.0807,-.5525;-.0539,1.3445,.9868;.939,-3.2404,.4285;-1.7161,-.2248,.9901;-1.2432,-2.501,.6495;-3.4469,1.8456,-2.329;-5.4015,2.1804,-1.0096;-2.1591,-1.5006,.835;.6042,-.9069,.696;-2.6826,.8587,1.2458;-.3364,.1452,.8887;.2251,-2.2496,.5886;2.0456,-.568,.6015;-3.5286,-1.8395,.8525;-1.6433,-3.8021,.4972;-3.4087,1.3247,.0069;2.4848,.4528,-.2509;-3.9221,-3.1477,.6994;3.0018,-1.2631,1.3555;-2.9604,-4.1551,.5196;3.8408,.7594,-.3401;4.3555,-.9488,1.2642;4.7873,.067,.4169;-2.8001,1.4035,-1.2449;-4.7395,1.7318,.0625;4.2825,1.8898,-1.22;-4.7178,2.2158,-2.1553;-2.1048,1.6828,1.6601;-3.3863,.5381,2.0136;-4.2703,-1.0678,.9779;-.8341,-4.5023,.3601;1.7679,1.0014,-.8464;-4.9772,-3.3929,.714;2.6813,-2.055,2.0208;-3.2378,-5.1927,.395;5.0773,-1.4978,1.8583;5.839,.3147,.343;-1.7672,1.101,-1.3862;-5.2916,1.694,.9978;-5.2467,2.5773,-3.031; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Triflumezopyrim CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 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 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 745 A 716 A 716 1148 745 102 102 2665.5516003557 42 42 42 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 -0.0458650955 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.175211 0.000000 2.172056 2.172095 0.000000 6.216519 4.859928 4.948370 0.000000 7.084350 6.486215 7.233778 4.724335 0.000000 7.974806 6.548284 7.049886 2.285964 4.056969 0.000000 8.319810 7.195637 7.969496 4.039315 2.314693 2.349590 0.000000 9.000058 6.915652 8.059565 4.770556 7.259996 4.277660 5.711412 0.000000 10.965971 8.957580 9.770605 5.769015 8.464988 4.833863 6.477618 2.381847 0.000000 8.715522 7.361529 8.053004 3.542601 3.576424 1.359454 1.368950 4.781856 5.240763 0.000000 6.078248 5.098811 5.589533 2.363667 2.372477 2.436330 2.440501 5.756640 6.964917 2.829843 0.000000 8.773660 7.193144 7.560581 2.685751 5.530574 1.474307 3.703370 3.786442 3.771774 2.451387 3.771380 0.000000 6.608338 5.316395 5.687329 1.236019 3.647061 1.432048 2.807471 4.787510 5.779384 2.456459 1.424429 2.478187 0.000000 7.010265 6.124856 6.815877 3.626877 1.231707 2.833560 1.490857 6.226244 7.337406 2.511185 1.399295 4.306756 2.478009 0.000000 4.765943 4.167036 4.450078 2.866015 2.897573 3.797193 3.815030 6.676874 8.099910 4.313201 1.483643 4.980594 2.502964 2.478327 0.000000 10.063757 8.609509 9.366559 4.714858 4.701316 2.431372 2.387867 4.869098 4.809862 1.410902 4.239659 2.854967 3.759115 3.785226 5.722862 0.000000 9.313943 8.273838 9.165025 5.408706 2.643647 3.611863 1.369788 6.567862 7.223931 2.382659 3.670568 4.833631 4.176485 2.430947 4.906946 2.744535 0.000000 9.113060 7.284320 7.942246 3.495045 6.318284 2.496501 4.442747 2.393541 2.395179 3.198371 4.643145 1.509718 3.407037 5.130118 5.803864 3.277429 5.444376 0.000000 3.607101 2.783620 3.217615 2.961795 4.060843 4.432440 4.840790 6.437674 8.108907 5.153744 2.506394 5.395107 3.058168 3.621327 1.400568 6.529416 5.975380 5.963223 0.000000 10.899280 9.529924 10.403810 5.935141 4.869586 3.673488 2.756331 5.859149 5.787748 2.416471 5.050628 4.229220 4.872039 4.244747 6.502109 1.374644 2.379507 4.554719 7.410466 0.000000 4.967616 4.965171 4.923270 4.033978 3.003980 4.844562 4.477771 8.051431 9.384414 5.192525 2.511973 6.068484 3.653031 3.044915 1.402176 6.575052 5.362844 7.043422 2.406728 7.205712 0.000000 10.559243 9.383490 10.318094 6.237951 4.006315 4.149344 2.387847 6.660263 6.959608 2.790652 4.825783 5.073752 5.051197 3.712512 6.159006 2.407429 1.363731 5.521955 7.174692 1.404318 6.679047 0.000000 2.378678 2.381189 2.379120 4.155902 5.000890 5.797968 6.120112 7.631901 9.374826 6.518223 3.784870 6.714125 4.397235 4.794762 2.423095 7.904701 7.182167 7.279744 1.393054 8.752602 2.769425 8.434856 0.000000 4.164025 4.751018 4.420321 4.977916 4.197866 6.120771 5.842317 9.033192 10.495846 6.552067 3.794316 7.266576 4.832394 4.382841 2.433154 7.944979 6.686981 8.187381 2.785668 8.583319 1.392758 8.022296 2.399379 0.000000 2.794077 3.620203 3.200512 5.039241 5.074278 6.535100 6.558623 8.860346 10.503018 7.133390 4.304008 7.557341 5.145943 5.119600 2.820373 8.542783 7.505308 8.302058 2.428233 9.288064 2.416293 8.824035 1.395840 1.391552 0.000000 8.350400 6.386296 7.344498 3.539141 6.192507 2.970118 4.610601 1.337549 2.725164 3.629165 4.549142 2.552318 3.493623 5.085107 5.547634 3.930276 5.609967 1.394161 5.460921 5.074737 6.894537 5.834158 6.733059 7.939271 7.881362 0.000000 10.424074 8.540007 9.176768 4.791521 7.556569 3.718767 5.521262 2.720835 1.337596 4.207500 5.993261 2.528420 4.752550 6.385480 7.184419 3.852799 6.356014 1.392738 7.343292 4.988267 8.400463 6.166779 8.644525 9.557643 9.677599 2.361881 0.000000 1.356829 1.355537 1.365651 4.896034 6.341481 6.733358 7.301119 7.808698 9.690643 7.563849 5.002183 7.460259 5.368760 6.071880 3.789744 8.900316 8.394118 7.808879 2.497113 9.817086 4.267793 9.592987 1.498989 3.772829 2.501294 7.099253 9.114001 0.000000 10.271002 8.184381 9.216335 5.690713 8.273220 4.986020 6.495218 1.335045 1.334666 5.413000 6.797488 4.189437 5.722793 7.204215 7.816195 5.187147 7.259736 2.680113 7.655885 6.127778 9.166301 7.129655 8.869347 10.199706 10.078726 2.272973 2.270178 9.054638 0.000000 8.350182 6.835865 6.934446 2.184942 5.917714 2.058824 4.389431 4.211995 4.271264 3.289018 3.869755 1.088371 2.467055 4.694656 4.838607 3.884042 5.625755 2.135788 5.121472 5.249646 5.903218 6.009435 6.340614 6.986981 7.187292 3.000125 3.081575 7.009642 4.655078 0.000000 9.737659 8.233184 8.508078 3.579078 5.958088 2.102252 3.961046 4.535587 3.987271 2.655505 4.443991 1.089762 3.274452 4.779568 5.720406 2.649838 4.916845 2.155530 6.293308 3.949628 6.669732 4.943679 7.603945 7.918901 8.341438 3.422125 2.657550 8.431702 4.686986 1.754262 0.000000 10.537956 8.966078 9.658654 4.857719 5.670916 2.689766 3.365281 4.483405 3.972481 2.159803 4.885327 2.510769 4.117657 4.664374 6.346763 1.077651 3.822119 2.721979 7.032308 2.127153 7.284482 3.384871 8.418128 8.631395 9.145625 3.634530 2.982529 9.312756 4.560613 3.566550 2.105512 0.000000 9.132889 8.296468 9.212230 5.931842 2.177363 4.412691 2.063118 7.372460 8.209499 3.315319 3.886894 5.739516 4.703888 2.499701 4.881483 3.820153 1.078860 6.380211 5.995045 3.389122 5.118270 2.160387 7.073127 6.354231 7.244409 6.428022 7.362333 8.338670 8.157397 6.446668 5.886772 4.897461 0.000000 3.927251 2.472487 3.302490 2.607201 4.506152 4.124866 4.855025 5.486830 7.267568 4.950667 2.715708 4.919863 2.858636 3.874114 2.153300 6.245835 6.042836 5.256427 1.081451 7.209798 3.391049 7.128290 2.147463 3.867065 3.403782 4.602925 6.611019 2.692893 6.727011 4.663160 5.912777 6.638503 6.206163 0.000000 11.931825 10.499165 11.396902 6.837885 5.925098 4.555008 3.839600 6.248458 5.849162 3.396593 6.110055 4.860473 5.838338 5.327885 7.570453 2.128520 3.365894 5.021549 8.449957 1.083305 8.283203 2.164785 9.803525 9.663126 10.363631 5.619881 5.171380 10.834594 6.305391 5.908295 4.435404 2.444475 4.303681 8.200103 0.000000 6.022205 6.021890 5.972624 4.484137 2.641208 4.873300 4.181013 8.467021 9.615314 5.014305 2.717964 6.153218 3.902452 2.849946 2.151686 6.322538 4.906721 7.250268 3.389458 6.822388 1.082761 6.204231 3.852165 2.144544 3.392764 7.257527 8.558160 5.350472 9.509297 6.083401 6.598522 7.098372 4.593994 4.289180 7.883531 0.000000 11.357321 10.248461 11.243612 7.295434 4.610729 5.229743 3.359891 7.549921 7.811368 3.871531 5.763664 6.136131 6.095564 4.548725 7.024566 3.396759 2.118165 6.531198 8.064555 2.177858 7.436180 1.081272 9.277609 8.742134 9.595202 6.811115 7.093236 10.455827 7.973746 7.082114 5.956901 4.291949 2.501195 8.060135 2.523217 6.893776 0.000000 4.824719 5.707638 5.229994 5.930198 4.712308 6.965909 6.512733 10.068437 11.469925 7.308397 4.659183 8.132905 5.739966 5.071617 3.411051 8.671204 7.233858 9.132678 3.869683 9.222473 2.148375 8.570720 3.384790 1.084038 2.147174 8.949852 10.489179 4.645727 11.217999 7.857309 8.706408 9.398773 6.798185 4.951095 10.295292 2.465279 9.215974 0.000000 2.507187 3.957675 3.281738 6.016741 6.054361 7.601887 7.627519 9.783211 11.474292 8.216283 5.386978 8.586544 6.201743 6.176733 3.903342 9.625599 8.541470 9.308743 3.409155 10.363113 3.400674 9.871122 2.158066 2.155436 1.082977 8.850989 10.676616 2.710399 11.013702 8.167636 9.378029 10.223102 8.229995 4.296487 11.440004 4.289714 10.617080 2.482239 0.000000 7.331330 5.398177 6.452092 2.937031 5.428165 2.721606 4.170494 2.065075 3.809842 3.443232 3.740518 2.797175 2.852404 4.369859 4.612392 4.094002 5.253889 2.164525 4.448477 5.200462 5.987480 5.716849 5.714959 6.979632 6.876220 1.085443 3.366131 6.103188 3.246557 3.119727 3.807549 4.069145 5.942818 3.577524 5.908478 6.431006 6.704201 8.007996 7.839839 0.000000 11.158554 9.358779 9.830902 5.249336 7.968265 4.057836 5.840249 3.807017 2.068476 4.477096 6.451105 2.750613 5.192746 6.793584 7.688131 3.951562 6.615731 2.159539 7.973211 5.040501 8.812047 6.314688 9.277028 10.006114 10.225858 3.364822 1.086755 9.829514 3.247140 3.254886 2.449070 2.944654 7.659652 7.329220 5.104515 8.869522 7.211692 10.883059 11.234800 4.296083 0.000000 10.892402 8.757180 9.892243 6.680394 9.169371 6.040366 7.440639 2.065782 2.065752 6.411587 7.762998 5.274373 6.737238 8.144975 8.732999 6.127102 8.132026 3.765097 8.486379 6.960326 10.100895 7.947281 9.650276 11.094408 10.902791 3.248678 3.246863 9.724097 1.084985 5.716502 5.750445 5.505556 9.005070 7.514042 7.052750 10.480094 8.726197 12.128319 11.806594 4.122066 4.124749 0.000000 C20H13F3N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 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0.2397072 0.1028799 0.0783000 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= 716 RedAO= T EigKep= 1.08D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.89D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.42989075795 -1439.42989075777 0.000000000179 -1439.42989076 2 1.433919816096e+03 -8.698983112818e+03 3.160126831047e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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 3.1679 391.38 0.2130 0.000 102 103 0.70337 -1439.31347290 2 Singlet-A 3.9519 313.74 0.0004 0.000 102 104 0.70549 3 Singlet-A 4.0201 308.41 0.0282 0.000 101 103 0.38647 102 105 0.58180 4 Singlet-A 4.2811 289.61 0.1419 0.000 101 103 0.52033 102 105 -0.36375 102 106 -0.16398 102 107 -0.18201 5 Singlet-A 4.3349 286.01 0.0138 0.000 100 103 -0.39196 101 103 0.16466 102 105 -0.10048 102 107 0.51743 102 108 0.14363 6 Singlet-A 4.3597 284.38 0.0044 0.000 99 103 -0.17433 99 104 0.67553 7 Singlet-A 4.3791 283.13 0.0200 0.000 98 103 0.11542 101 103 0.12313 102 106 0.66924 8 Singlet-A 4.4184 280.61 0.0066 0.000 97 103 0.22071 98 103 0.49961 100 103 -0.33644 101 103 -0.10960 102 107 -0.21072 9 Singlet-A 4.4463 278.85 0.0154 0.000 95 103 0.14189 96 103 0.14701 97 103 0.17842 98 103 0.30614 100 103 0.44505 102 107 0.34341 10 Singlet-A 4.4800 276.75 0.0005 0.000 99 103 0.66276 99 104 0.17345 99 106 0.14604 PT23131.900S Thu Sep 5 21:46:11 2024 -24.71758 -24.71734 -24.71269 -19.10581 -19.10184 -14.42503 -14.39444 -14.33202 -14.33160 -10.43263 -10.30915 -10.29497 -10.29337 -10.24741 -10.24717 -10.23250 -10.23198 -10.23125 -10.22045 -10.21231 -10.20983 -10.20441 -10.20276 -10.19769 -10.18755 -10.18745 -10.18528 -10.18189 -10.18104 -1.32014 -1.23475 -1.22917 -1.07891 -1.05579 -1.02244 -1.00124 -0.96677 -0.90313 -0.88045 -0.85995 -0.83305 -0.81384 -0.80000 -0.78380 -0.75548 -0.73169 -0.70978 -0.68832 -0.68058 -0.67204 -0.66011 -0.64653 -0.63528 -0.62391 -0.59926 -0.59440 -0.58944 -0.57187 -0.55188 -0.54574 -0.54326 -0.53361 -0.50890 -0.50614 -0.50263 -0.49241 -0.48519 -0.48125 -0.47917 -0.46906 -0.46511 -0.46114 -0.45658 -0.44758 -0.44121 -0.44021 -0.43726 -0.42979 -0.42550 -0.42376 -0.41959 -0.41701 -0.41501 -0.41231 -0.41035 -0.40043 -0.39248 -0.37897 -0.36412 -0.35887 -0.34836 -0.33158 -0.33004 -0.31798 -0.30149 -0.29071 -0.28081 -0.27709 -0.27010 -0.26747 -0.26300 -0.22250 -0.08639 -0.05890 -0.04791 -0.04387 -0.03456 -0.02314 -0.01149 -0.00146 0.01061 0.01424 0.01976 0.02351 0.02861 0.03143 0.03790 0.04130 0.04456 0.04574 0.05096 0.05329 0.05363 0.06015 0.06360 0.06492 0.06794 0.07190 0.07607 0.08173 0.08340 0.08521 0.08763 0.09092 0.10109 0.10145 0.10356 0.10744 0.10912 0.11073 0.11267 0.11541 0.11824 0.12360 0.12504 0.12935 0.13066 0.13483 0.13686 0.13949 0.14153 0.14560 0.14738 0.14964 0.15241 0.15470 0.15827 0.16041 0.16278 0.16570 0.16800 0.17064 0.17251 0.17353 0.17636 0.18015 0.18358 0.18398 0.18822 0.19208 0.19343 0.19461 0.19923 0.20288 0.20397 0.20494 0.20619 0.20935 0.21248 0.21502 0.21681 0.22057 0.22239 0.22464 0.22685 0.22844 0.23010 0.23054 0.23226 0.23481 0.23947 0.24076 0.24483 0.24732 0.24861 0.25102 0.25514 0.25914 0.26129 0.26199 0.26461 0.26715 0.26746 0.27011 0.27173 0.27450 0.27744 0.27967 0.28023 0.28271 0.28527 0.29159 0.29468 0.29651 0.29787 0.30194 0.30227 0.30771 0.31180 0.31290 0.31960 0.32146 0.32426 0.32792 0.33264 0.33717 0.33847 0.34068 0.34417 0.34568 0.34702 0.34943 0.35487 0.35958 0.36421 0.36639 0.36772 0.36900 0.37423 0.38032 0.38415 0.38490 0.38800 0.39214 0.39543 0.40076 0.40835 0.40879 0.41120 0.41991 0.42260 0.43071 0.44124 0.44759 0.44850 0.45715 0.46415 0.47086 0.47288 0.47840 0.48912 0.49410 0.50146 0.50529 0.51349 0.52148 0.52287 0.53172 0.53578 0.54227 0.54259 0.55328 0.55447 0.56349 0.57023 0.57306 0.57438 0.58039 0.59216 0.59496 0.59689 0.60246 0.60507 0.61597 0.61981 0.62336 0.62959 0.63295 0.63412 0.64547 0.64701 0.65340 0.65709 0.65882 0.66158 0.66455 0.66635 0.67438 0.68083 0.68723 0.69703 0.69820 0.70423 0.70573 0.70992 0.71650 0.72193 0.72287 0.72559 0.73381 0.73751 0.74239 0.74534 0.74613 0.75220 0.75823 0.75979 0.76578 0.77280 0.77817 0.78676 0.78788 0.79273 0.80446 0.80610 0.81594 0.81976 0.82344 0.83379 0.84378 0.85041 0.85482 0.85586 0.86505 0.86998 0.87725 0.87856 0.88117 0.88803 0.89382 0.90848 0.91137 0.92222 0.92396 0.93428 0.94217 0.94652 0.94754 0.95161 0.95512 0.95890 0.96393 0.97156 0.97659 0.98413 0.99229 0.99739 1.00420 1.01318 1.03126 1.03912 1.04236 1.04600 1.05306 1.05697 1.06369 1.06822 1.07644 1.08265 1.08681 1.09212 1.09640 1.10146 1.10829 1.11776 1.12795 1.13476 1.14634 1.15195 1.15462 1.15557 1.16215 1.18130 1.19414 1.20647 1.20924 1.22335 1.23219 1.24957 1.26661 1.26972 1.27716 1.29426 1.29740 1.31680 1.32940 1.33923 1.34709 1.35880 1.36440 1.37899 1.38481 1.39040 1.40349 1.40909 1.41266 1.41959 1.43161 1.44369 1.45003 1.46044 1.46906 1.47412 1.48138 1.48336 1.48985 1.49441 1.50082 1.51345 1.51580 1.52448 1.52800 1.53401 1.53704 1.54597 1.55192 1.55676 1.55737 1.56528 1.57273 1.57780 1.58507 1.58864 1.59189 1.60087 1.61068 1.61701 1.62059 1.63536 1.64938 1.65266 1.65944 1.67390 1.68903 1.69630 1.70518 1.71223 1.72201 1.72618 1.73230 1.73685 1.74542 1.75752 1.76308 1.77248 1.77650 1.78641 1.78736 1.79374 1.80307 1.80603 1.81733 1.82361 1.82895 1.83643 1.84269 1.85287 1.86747 1.87688 1.88277 1.89162 1.91129 1.91878 1.92704 1.93360 1.93833 1.94323 1.95072 1.96184 1.96286 1.96886 1.98451 1.99425 1.99727 2.00280 2.01268 2.02019 2.02085 2.03711 2.05754 2.05980 2.06536 2.07593 2.08504 2.09988 2.10786 2.11267 2.12275 2.13560 2.16674 2.17105 2.17318 2.17932 2.18991 2.20188 2.21613 2.22601 2.23729 2.24455 2.26601 2.28799 2.29833 2.31241 2.32119 2.33573 2.35217 2.36824 2.37237 2.40026 2.40735 2.41399 2.41759 2.42577 2.44781 2.44978 2.45760 2.47213 2.49244 2.50030 2.51964 2.52874 2.54902 2.57784 2.60061 2.61560 2.62743 2.63832 2.65794 2.67161 2.68190 2.68873 2.69652 2.70098 2.70763 2.71799 2.72618 2.73814 2.74487 2.74572 2.75665 2.75978 2.76943 2.77182 2.78896 2.79545 2.79904 2.80821 2.81088 2.81854 2.82362 2.82635 2.83824 2.84181 2.85220 2.85625 2.86751 2.87143 2.88010 2.88307 2.88650 2.89407 2.90376 2.91217 2.92156 2.92723 2.93598 2.94126 2.94751 2.95493 2.95987 2.96317 2.96893 2.98283 2.99541 3.00865 3.01422 3.03483 3.04444 3.05208 3.07007 3.10453 3.11206 3.20399 3.21828 3.24125 3.25662 3.28968 3.29061 3.32216 3.34991 3.35324 3.36242 3.38058 3.39208 3.40956 3.42363 3.44824 3.48378 3.49416 3.50525 3.52717 3.56340 3.57661 3.58072 3.59786 3.61089 3.62251 3.64418 3.66313 3.67346 3.69014 3.71629 3.73292 3.74753 3.75521 3.76150 3.76903 3.77742 3.78146 3.78541 3.79634 3.82459 3.87140 3.87417 3.91140 3.91346 3.92191 3.93019 3.94144 3.95447 3.96710 3.99395 4.02279 4.02824 4.04210 4.10419 4.11763 4.15813 4.16027 4.16888 4.17144 4.19853 4.27676 4.29065 4.37861 4.41591 4.43011 4.48687 4.70420 4.85012 4.89361 4.90410 4.91165 4.92843 4.95310 5.07817 5.11503 5.13786 5.26729 5.27184 5.30561 5.34927 5.79782 5.83239 6.32802 6.35115 6.36676 6.38907 6.39728 6.41729 6.46698 6.71982 6.73120 23.50554 23.62985 23.69152 23.75839 23.80488 23.87382 23.91522 23.93736 23.94293 23.94943 23.95179 23.96958 23.99123 24.03963 24.08201 24.08596 24.09997 24.10837 24.16240 24.18406 35.54877 35.60822 35.61886 35.64353 50.05361 50.07661 66.75593 66.76691 66.81743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.137745 -0.138749 -0.097217 -0.373452 -0.413118 0.284891 0.100978 -0.162952 -0.155161 -0.256210 0.842602 -1.094488 -0.831020 -0.650865 1.673522 0.116159 0.380857 1.091911 -0.642282 -0.360097 -0.335242 -0.372890 -0.514654 -0.375551 -0.443795 -0.179129 -0.399612 0.917930 0.009876 0.254837 0.224906 0.201220 0.216866 0.186749 0.192373 0.163513 0.187160 0.163940 0.171869 0.201307 0.173660 0.177103 -0.00000 13.0716 7.7494 2.0840 15.3383 -146.5468 -172.1958 -168.1867 17.0415 0.4976 -1.0066 15.7630 -9.8860 -5.8769 17.0415 0.4976 -1.0066 63.9948 41.9057 1.6603 27.8519 195.5250 32.4451 12.0019 -0.1917 -4.9904 -39.5015 -11072.2861 -4654.8704 -873.9135 499.3021 -99.3946 501.6463 -21.0870 114.8954 -28.9615 -2640.9825 -1962.8817 -919.5986 -29.4256 -167.3004 49.5808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES ALCAMI 2024-09-05T00:00:00.000 0 Electronic spectrum Triflumezopyrim CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.4298908 RMSD=3.772e-10 PG=C01 [X(C20H13F3N4O2)] 0 5.5313380874 1.7083247331 -1.718378366 0 3.4644918587 2.0829908729 -2.2834587584 0 4.3167727575 3.0806930931 -0.552503948 0 -0.053893179 1.3445470596 0.9867955495 0 0.9390471551 -3.2403960274 0.4284888795 0 -1.7160733833 -0.224776366 0.9900685693 0 -1.2431936055 -2.5009534101 0.6495176298 0 -3.4469330723 1.8455655494 -2.3289945764 0 -5.401519253 2.1803967775 -1.009647617 0 -2.1591333559 -1.5006142546 0.8349895175 0 0.6042432585 -0.9069445335 0.6959946348 0 -2.6826119978 0.8587308832 1.2457943064 0 -0.3363735436 0.1452444227 0.8887036765 0 0.2250572512 -2.2495939099 0.5885843347 0 2.0455593026 -0.5680135877 0.6015009784 0 -3.5286224328 -1.8394920952 0.8524823866 0 -1.6433193049 -3.8021162992 0.4972191331 0 -3.408695129 1.3246988111 0.0068726903 0 2.4848008751 0.4527689837 -0.2509428847 0 -3.9221123467 -3.1476894701 0.6994110854 0 3.0017704285 -1.2631179928 1.3555482274 0 -2.9603876775 -4.1550932908 0.5195962799 0 3.8407643764 0.7593736051 -0.3401323185 0 4.3555320429 -0.9488424444 1.2642462525 0 4.787299542 0.0670369727 0.4169081194 0 -2.8000559937 1.4035135515 -1.2449381485 0 -4.7394519762 1.7317717425 0.0625299437 0 4.2824810856 1.8897554638 -1.2199574082 0 -4.7178090734 2.2157889488 -2.1553445247 0 -2.1047994108 1.6827546642 1.6601249435 0 -3.3863222571 0.5381328511 2.0136422822 0 -4.2702915647 -1.0677833154 0.9778764819 0 -0.8340562471 -4.5022723293 0.3600575393 0 1.7679231896 1.0014117842 -0.8464368162 0 -4.9772004502 -3.3928919681 0.7140412653 0 2.6812955729 -2.0550225785 2.0207956449 0 -3.2378117308 -5.1927161141 0.3950042374 0 5.0772697507 -1.4977983741 1.8582836833 0 5.8389856414 0.3146809866 0.3429555729 0 -1.7672395931 1.1010041194 -1.3862365523 0 -5.2915709795 1.6940236102 0.9978245465 0 -5.2467101144 2.5773168571 -3.0309888982 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Triflumezopyrim CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 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 1 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 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 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 1422 A 1248 A 1248 1825 1422 102 102 2665.5516003557 42 42 42 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 -0.0458650955 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.175211 0.000000 2.172056 2.172095 0.000000 6.216519 4.859928 4.948370 0.000000 7.084350 6.486215 7.233778 4.724335 0.000000 7.974806 6.548284 7.049886 2.285964 4.056969 0.000000 8.319810 7.195637 7.969496 4.039315 2.314693 2.349590 0.000000 9.000058 6.915652 8.059565 4.770556 7.259996 4.277660 5.711412 0.000000 10.965971 8.957580 9.770605 5.769015 8.464988 4.833863 6.477618 2.381847 0.000000 8.715522 7.361529 8.053004 3.542601 3.576424 1.359454 1.368950 4.781856 5.240763 0.000000 6.078248 5.098811 5.589533 2.363667 2.372477 2.436330 2.440501 5.756640 6.964917 2.829843 0.000000 8.773660 7.193144 7.560581 2.685751 5.530574 1.474307 3.703370 3.786442 3.771774 2.451387 3.771380 0.000000 6.608338 5.316395 5.687329 1.236019 3.647061 1.432048 2.807471 4.787510 5.779384 2.456459 1.424429 2.478187 0.000000 7.010265 6.124856 6.815877 3.626877 1.231707 2.833560 1.490857 6.226244 7.337406 2.511185 1.399295 4.306756 2.478009 0.000000 4.765943 4.167036 4.450078 2.866015 2.897573 3.797193 3.815030 6.676874 8.099910 4.313201 1.483643 4.980594 2.502964 2.478327 0.000000 10.063757 8.609509 9.366559 4.714858 4.701316 2.431372 2.387867 4.869098 4.809862 1.410902 4.239659 2.854967 3.759115 3.785226 5.722862 0.000000 9.313943 8.273838 9.165025 5.408706 2.643647 3.611863 1.369788 6.567862 7.223931 2.382659 3.670568 4.833631 4.176485 2.430947 4.906946 2.744535 0.000000 9.113060 7.284320 7.942246 3.495045 6.318284 2.496501 4.442747 2.393541 2.395179 3.198371 4.643145 1.509718 3.407037 5.130118 5.803864 3.277429 5.444376 0.000000 3.607101 2.783620 3.217615 2.961795 4.060843 4.432440 4.840790 6.437674 8.108907 5.153744 2.506394 5.395107 3.058168 3.621327 1.400568 6.529416 5.975380 5.963223 0.000000 10.899280 9.529924 10.403810 5.935141 4.869586 3.673488 2.756331 5.859149 5.787748 2.416471 5.050628 4.229220 4.872039 4.244747 6.502109 1.374644 2.379507 4.554719 7.410466 0.000000 4.967616 4.965171 4.923270 4.033978 3.003980 4.844562 4.477771 8.051431 9.384414 5.192525 2.511973 6.068484 3.653031 3.044915 1.402176 6.575052 5.362844 7.043422 2.406728 7.205712 0.000000 10.559243 9.383490 10.318094 6.237951 4.006315 4.149344 2.387847 6.660263 6.959608 2.790652 4.825783 5.073752 5.051197 3.712512 6.159006 2.407429 1.363731 5.521955 7.174692 1.404318 6.679047 0.000000 2.378678 2.381189 2.379120 4.155902 5.000890 5.797968 6.120112 7.631901 9.374826 6.518223 3.784870 6.714125 4.397235 4.794762 2.423095 7.904701 7.182167 7.279744 1.393054 8.752602 2.769425 8.434856 0.000000 4.164025 4.751018 4.420321 4.977916 4.197866 6.120771 5.842317 9.033192 10.495846 6.552067 3.794316 7.266576 4.832394 4.382841 2.433154 7.944979 6.686981 8.187381 2.785668 8.583319 1.392758 8.022296 2.399379 0.000000 2.794077 3.620203 3.200512 5.039241 5.074278 6.535100 6.558623 8.860346 10.503018 7.133390 4.304008 7.557341 5.145943 5.119600 2.820373 8.542783 7.505308 8.302058 2.428233 9.288064 2.416293 8.824035 1.395840 1.391552 0.000000 8.350400 6.386296 7.344498 3.539141 6.192507 2.970118 4.610601 1.337549 2.725164 3.629165 4.549142 2.552318 3.493623 5.085107 5.547634 3.930276 5.609967 1.394161 5.460921 5.074737 6.894537 5.834158 6.733059 7.939271 7.881362 0.000000 10.424074 8.540007 9.176768 4.791521 7.556569 3.718767 5.521262 2.720835 1.337596 4.207500 5.993261 2.528420 4.752550 6.385480 7.184419 3.852799 6.356014 1.392738 7.343292 4.988267 8.400463 6.166779 8.644525 9.557643 9.677599 2.361881 0.000000 1.356829 1.355537 1.365651 4.896034 6.341481 6.733358 7.301119 7.808698 9.690643 7.563849 5.002183 7.460259 5.368760 6.071880 3.789744 8.900316 8.394118 7.808879 2.497113 9.817086 4.267793 9.592987 1.498989 3.772829 2.501294 7.099253 9.114001 0.000000 10.271002 8.184381 9.216335 5.690713 8.273220 4.986020 6.495218 1.335045 1.334666 5.413000 6.797488 4.189437 5.722793 7.204215 7.816195 5.187147 7.259736 2.680113 7.655885 6.127778 9.166301 7.129655 8.869347 10.199706 10.078726 2.272973 2.270178 9.054638 0.000000 8.350182 6.835865 6.934446 2.184942 5.917714 2.058824 4.389431 4.211995 4.271264 3.289018 3.869755 1.088371 2.467055 4.694656 4.838607 3.884042 5.625755 2.135788 5.121472 5.249646 5.903218 6.009435 6.340614 6.986981 7.187292 3.000125 3.081575 7.009642 4.655078 0.000000 9.737659 8.233184 8.508078 3.579078 5.958088 2.102252 3.961046 4.535587 3.987271 2.655505 4.443991 1.089762 3.274452 4.779568 5.720406 2.649838 4.916845 2.155530 6.293308 3.949628 6.669732 4.943679 7.603945 7.918901 8.341438 3.422125 2.657550 8.431702 4.686986 1.754262 0.000000 10.537956 8.966078 9.658654 4.857719 5.670916 2.689766 3.365281 4.483405 3.972481 2.159803 4.885327 2.510769 4.117657 4.664374 6.346763 1.077651 3.822119 2.721979 7.032308 2.127153 7.284482 3.384871 8.418128 8.631395 9.145625 3.634530 2.982529 9.312756 4.560613 3.566550 2.105512 0.000000 9.132889 8.296468 9.212230 5.931842 2.177363 4.412691 2.063118 7.372460 8.209499 3.315319 3.886894 5.739516 4.703888 2.499701 4.881483 3.820153 1.078860 6.380211 5.995045 3.389122 5.118270 2.160387 7.073127 6.354231 7.244409 6.428022 7.362333 8.338670 8.157397 6.446668 5.886772 4.897461 0.000000 3.927251 2.472487 3.302490 2.607201 4.506152 4.124866 4.855025 5.486830 7.267568 4.950667 2.715708 4.919863 2.858636 3.874114 2.153300 6.245835 6.042836 5.256427 1.081451 7.209798 3.391049 7.128290 2.147463 3.867065 3.403782 4.602925 6.611019 2.692893 6.727011 4.663160 5.912777 6.638503 6.206163 0.000000 11.931825 10.499165 11.396902 6.837885 5.925098 4.555008 3.839600 6.248458 5.849162 3.396593 6.110055 4.860473 5.838338 5.327885 7.570453 2.128520 3.365894 5.021549 8.449957 1.083305 8.283203 2.164785 9.803525 9.663126 10.363631 5.619881 5.171380 10.834594 6.305391 5.908295 4.435404 2.444475 4.303681 8.200103 0.000000 6.022205 6.021890 5.972624 4.484137 2.641208 4.873300 4.181013 8.467021 9.615314 5.014305 2.717964 6.153218 3.902452 2.849946 2.151686 6.322538 4.906721 7.250268 3.389458 6.822388 1.082761 6.204231 3.852165 2.144544 3.392764 7.257527 8.558160 5.350472 9.509297 6.083401 6.598522 7.098372 4.593994 4.289180 7.883531 0.000000 11.357321 10.248461 11.243612 7.295434 4.610729 5.229743 3.359891 7.549921 7.811368 3.871531 5.763664 6.136131 6.095564 4.548725 7.024566 3.396759 2.118165 6.531198 8.064555 2.177858 7.436180 1.081272 9.277609 8.742134 9.595202 6.811115 7.093236 10.455827 7.973746 7.082114 5.956901 4.291949 2.501195 8.060135 2.523217 6.893776 0.000000 4.824719 5.707638 5.229994 5.930198 4.712308 6.965909 6.512733 10.068437 11.469925 7.308397 4.659183 8.132905 5.739966 5.071617 3.411051 8.671204 7.233858 9.132678 3.869683 9.222473 2.148375 8.570720 3.384790 1.084038 2.147174 8.949852 10.489179 4.645727 11.217999 7.857309 8.706408 9.398773 6.798185 4.951095 10.295292 2.465279 9.215974 0.000000 2.507187 3.957675 3.281738 6.016741 6.054361 7.601887 7.627519 9.783211 11.474292 8.216283 5.386978 8.586544 6.201743 6.176733 3.903342 9.625599 8.541470 9.308743 3.409155 10.363113 3.400674 9.871122 2.158066 2.155436 1.082977 8.850989 10.676616 2.710399 11.013702 8.167636 9.378029 10.223102 8.229995 4.296487 11.440004 4.289714 10.617080 2.482239 0.000000 7.331330 5.398177 6.452092 2.937031 5.428165 2.721606 4.170494 2.065075 3.809842 3.443232 3.740518 2.797175 2.852404 4.369859 4.612392 4.094002 5.253889 2.164525 4.448477 5.200462 5.987480 5.716849 5.714959 6.979632 6.876220 1.085443 3.366131 6.103188 3.246557 3.119727 3.807549 4.069145 5.942818 3.577524 5.908478 6.431006 6.704201 8.007996 7.839839 0.000000 11.158554 9.358779 9.830902 5.249336 7.968265 4.057836 5.840249 3.807017 2.068476 4.477096 6.451105 2.750613 5.192746 6.793584 7.688131 3.951562 6.615731 2.159539 7.973211 5.040501 8.812047 6.314688 9.277028 10.006114 10.225858 3.364822 1.086755 9.829514 3.247140 3.254886 2.449070 2.944654 7.659652 7.329220 5.104515 8.869522 7.211692 10.883059 11.234800 4.296083 0.000000 10.892402 8.757180 9.892243 6.680394 9.169371 6.040366 7.440639 2.065782 2.065752 6.411587 7.762998 5.274373 6.737238 8.144975 8.732999 6.127102 8.132026 3.765097 8.486379 6.960326 10.100895 7.947281 9.650276 11.094408 10.902791 3.248678 3.246863 9.724097 1.084985 5.716502 5.750445 5.505556 9.005070 7.514042 7.052750 10.480094 8.726197 12.128319 11.806594 4.122066 4.124749 0.000000 C20H13F3N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 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0.2397072 0.1028799 0.0783000 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= 1248 RedAO= T EigKep= 1.19D-06 NBF= 1248 NBsUse= 1242 1.00D-06 EigRej= 9.95D-07 NBFU= 1242 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= 1369 1369 1369 1369 1369 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.43384817858 -1439.52764172550 -0.093793546914 -1439.52759228298 0.000049442514 -1439.52825247477 -0.000660191788 -1439.52832082064 -0.000068345869 -1439.52832737412 -0.000006553477 -1439.52832865488 -0.000001280763 -1439.52832868459 -0.000000029710 -1439.52832869734 -0.000000012750 -1439.52832869803 -0.000000000691 -1439.52832869783 0.000000000204 -1439.52832870 11 1.433412047360e+03 -8.699192714098e+03 3.160745763123e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320552716 LenY= 11318529210 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. PT22715.800S Thu Sep 5 22:33:41 2024 -24.71541 -24.71517 -24.71074 -19.10421 -19.10023 -14.42261 -14.39216 -14.33040 -14.32997 -10.42759 -10.30602 -10.29159 -10.28984 -10.24487 -10.24482 -10.23025 -10.22970 -10.22864 -10.21845 -10.21008 -10.20752 -10.20224 -10.20018 -10.19577 -10.18542 -10.18532 -10.18308 -10.18000 -10.17921 -1.31412 -1.23007 -1.22476 -1.07478 -1.05159 -1.01838 -0.99749 -0.96324 -0.89991 -0.87780 -0.85714 -0.83025 -0.81111 -0.79707 -0.78111 -0.75290 -0.72895 -0.70675 -0.68575 -0.67779 -0.66975 -0.65708 -0.64380 -0.63218 -0.62126 -0.59570 -0.59115 -0.58665 -0.56943 -0.54920 -0.54397 -0.54075 -0.53115 -0.50703 -0.50446 -0.50069 -0.49016 -0.48292 -0.47909 -0.47703 -0.46713 -0.46316 -0.45915 -0.45486 -0.44591 -0.43970 -0.43870 -0.43547 -0.42797 -0.42365 -0.42194 -0.41827 -0.41522 -0.41326 -0.41049 -0.40838 -0.39902 -0.39042 -0.37820 -0.36203 -0.35697 -0.34741 -0.33049 -0.32899 -0.31709 -0.30003 -0.28937 -0.27972 -0.27593 -0.26925 -0.26657 -0.26194 -0.22176 -0.08570 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0.73773 0.74580 0.74687 0.74935 0.75331 0.75684 0.75869 0.76297 0.76557 0.76961 0.77697 0.77758 0.78218 0.78790 0.79056 0.79581 0.80051 0.80764 0.80969 0.81244 0.82035 0.82337 0.82486 0.83592 0.83798 0.83972 0.84325 0.85114 0.85435 0.85981 0.86415 0.87174 0.87752 0.88099 0.88249 0.88840 0.89248 0.90066 0.90779 0.90804 0.91122 0.92202 0.92936 0.92981 0.93571 0.93766 0.94124 0.94874 0.95579 0.96466 0.97563 0.97799 0.98101 0.98559 0.99485 0.99720 1.00062 1.00632 1.00958 1.01466 1.01884 1.02527 1.02892 1.03795 1.04210 1.04528 1.05159 1.06011 1.06195 1.06386 1.07459 1.07725 1.08126 1.09097 1.09920 1.10646 1.10888 1.11591 1.11953 1.12192 1.12700 1.13239 1.13353 1.13710 1.14055 1.14085 1.14917 1.15374 1.15760 1.16368 1.16541 1.17105 1.17729 1.17815 1.18452 1.18836 1.19340 1.19603 1.20055 1.20543 1.20608 1.21233 1.21323 1.21557 1.22084 1.22601 1.23068 1.23449 1.23768 1.24130 1.24278 1.24580 1.24903 1.25406 1.26062 1.26355 1.26840 1.26977 1.27205 1.27656 1.28451 1.28976 1.29075 1.29109 1.29349 1.30161 1.30550 1.30757 1.31456 1.31829 1.32491 1.32690 1.33004 1.33230 1.33395 1.33903 1.33966 1.34249 1.34797 1.35621 1.36092 1.36580 1.37508 1.37701 1.38404 1.38506 1.38635 1.39144 1.39333 1.39631 1.40224 1.40510 1.40975 1.41689 1.41917 1.42350 1.42686 1.42919 1.43198 1.44243 1.44364 1.44650 1.44839 1.45920 1.45985 1.46202 1.46881 1.47244 1.47927 1.48038 1.48354 1.48493 1.48759 1.49377 1.49919 1.50541 1.51002 1.51323 1.51620 1.52084 1.52360 1.52924 1.53734 1.54659 1.55094 1.55360 1.55608 1.56874 1.57962 1.58446 1.58725 1.59587 1.60637 1.60884 1.61156 1.61550 1.62615 1.62998 1.63632 1.63827 1.64338 1.64476 1.65346 1.66041 1.66218 1.67065 1.67319 1.68029 1.68278 1.69291 1.69574 1.70128 1.70358 1.71039 1.71377 1.72603 1.73054 1.73518 1.74448 1.75323 1.76100 1.76484 1.76549 1.77505 1.77803 1.78358 1.79878 1.80703 1.81298 1.82019 1.82398 1.83440 1.83807 1.84767 1.85274 1.85674 1.86409 1.86901 1.87454 1.88509 1.89010 1.89903 1.90360 1.90977 1.92042 1.92880 1.93450 1.93835 1.94722 1.94990 1.96385 1.96561 1.96856 1.97750 1.98458 1.99195 1.99759 2.00800 2.01416 2.02293 2.02767 2.03437 2.03554 2.04397 2.05081 2.06700 2.07291 2.08298 2.08557 2.09436 2.10199 2.11490 2.12127 2.12986 2.13290 2.14691 2.15000 2.15203 2.16156 2.16875 2.17288 2.17695 2.19490 2.20446 2.21722 2.22279 2.22571 2.24194 2.24663 2.25035 2.25827 2.27560 2.30028 2.30567 2.31319 2.32221 2.33270 2.34429 2.34682 2.36932 2.38038 2.38575 2.38782 2.40017 2.40564 2.41658 2.42894 2.43836 2.45760 2.46827 2.47792 2.48283 2.48775 2.49019 2.50333 2.50894 2.52777 2.53156 2.54080 2.56048 2.56421 2.57290 2.57870 2.59290 2.59786 2.60948 2.62367 2.62906 2.63587 2.64199 2.64680 2.65636 2.67428 2.68192 2.69797 2.70472 2.71600 2.72394 2.73519 2.74550 2.75365 2.75946 2.76713 2.77621 2.78735 2.79144 2.80202 2.81185 2.81485 2.81762 2.82846 2.83654 2.83770 2.84811 2.85241 2.85666 2.86320 2.86983 2.87171 2.87620 2.88264 2.88598 2.88967 2.89786 2.90208 2.90681 2.91223 2.91827 2.92217 2.92623 2.93060 2.94106 2.94674 2.94737 2.95174 2.96948 2.97263 2.97678 2.98313 2.99007 2.99460 2.99946 3.00938 3.01434 3.01872 3.02309 3.04194 3.04579 3.05468 3.05968 3.06181 3.07274 3.08171 3.09056 3.09763 3.10503 3.12334 3.12709 3.13378 3.13821 3.14236 3.14573 3.15505 3.16756 3.17541 3.17943 3.18189 3.19625 3.20612 3.21729 3.22236 3.22704 3.22974 3.24029 3.25032 3.25337 3.25714 3.27327 3.28565 3.28637 3.29461 3.29762 3.30170 3.30320 3.30807 3.31084 3.32023 3.32574 3.33054 3.34613 3.34924 3.35478 3.36004 3.36320 3.37230 3.37425 3.38644 3.39232 3.39944 3.40586 3.41510 3.41887 3.43155 3.43814 3.44729 3.45400 3.46602 3.47151 3.47967 3.48547 3.50048 3.50346 3.51327 3.51978 3.53051 3.54130 3.54710 3.55273 3.55710 3.56331 3.56728 3.56874 3.58456 3.58778 3.59209 3.60240 3.60723 3.61498 3.62214 3.63049 3.63523 3.64420 3.65089 3.66308 3.67300 3.68043 3.68824 3.69480 3.70856 3.70979 3.71935 3.72454 3.73207 3.74282 3.75536 3.76406 3.77092 3.78362 3.78606 3.79039 3.80332 3.80989 3.82488 3.83273 3.84051 3.86062 3.86811 3.88934 3.89867 3.90600 3.91913 3.92075 3.93807 3.94669 3.95226 3.96016 3.97083 3.98247 3.99680 4.01375 4.01726 4.03582 4.05188 4.05706 4.05991 4.07020 4.08281 4.09119 4.10608 4.11424 4.12550 4.13414 4.14624 4.15599 4.16626 4.16716 4.17606 4.18660 4.19286 4.20032 4.20884 4.20958 4.21780 4.23401 4.24415 4.24734 4.25585 4.26724 4.27324 4.28018 4.28642 4.30009 4.30664 4.31529 4.33044 4.34111 4.34664 4.36162 4.36394 4.37231 4.38111 4.38837 4.39559 4.40252 4.40952 4.41566 4.42449 4.43026 4.43517 4.44213 4.45090 4.46343 4.47035 4.48045 4.48960 4.50120 4.50832 4.51287 4.51967 4.52813 4.54541 4.55049 4.56096 4.56776 4.58447 4.59571 4.60824 4.62577 4.63835 4.64799 4.65022 4.65339 4.65937 4.67176 4.67389 4.68460 4.69122 4.69242 4.70364 4.70844 4.71231 4.71392 4.71834 4.73811 4.74706 4.75530 4.76729 4.76830 4.77855 4.79413 4.80108 4.80476 4.80899 4.81932 4.83562 4.84462 4.86438 4.89085 4.90119 4.90566 4.91865 4.91965 4.92225 4.93209 4.95552 4.96959 4.98581 4.98975 5.01205 5.03763 5.05014 5.09003 5.11684 5.12055 5.13770 5.14968 5.16187 5.16677 5.17934 5.18918 5.19277 5.21019 5.24598 5.24815 5.27231 5.31546 5.32114 5.37252 5.38181 5.40281 5.40794 5.45384 5.47591 5.50475 5.51405 5.52718 5.55070 5.57119 5.62280 5.63800 5.64471 5.65721 5.67686 5.72545 5.76636 5.78103 5.80380 5.82160 5.86139 5.88546 5.89726 5.90967 5.92675 5.94649 5.95591 5.96304 5.97615 6.00751 6.03467 6.05183 6.08455 6.08963 6.18543 6.22242 6.25982 6.27951 6.31068 6.33891 6.40360 6.48191 6.48849 6.49312 6.52330 6.53071 6.53375 6.58057 6.58941 6.59209 6.59501 6.60436 6.61393 6.62577 6.63740 6.67189 6.67603 6.72576 6.73698 6.73839 6.75918 6.78048 6.83050 6.83894 6.85163 6.89763 6.90119 6.92049 6.93654 7.03408 7.04264 7.05799 7.07299 7.09603 7.10317 7.10409 7.11746 7.14400 7.16567 7.16845 7.18518 7.19437 7.20868 7.22151 7.25004 7.26075 7.27962 7.28193 7.28787 7.29137 7.30922 7.32593 7.32898 7.34064 7.34191 7.35013 7.35320 7.36074 7.36798 7.37141 7.37920 7.38289 7.41027 7.41550 7.42910 7.43671 7.43803 7.45514 7.46148 7.47017 7.47494 7.48200 7.49071 7.50048 7.51560 7.53150 7.53650 7.55004 7.57203 7.59508 7.61619 7.62898 7.63997 7.66389 7.66469 7.67677 7.68179 7.69246 7.71048 7.74784 7.75826 7.77301 7.77803 7.80844 7.83083 7.85468 7.88099 7.91671 7.92867 7.93565 7.95277 7.96037 7.96593 7.97957 7.98577 8.01026 8.02982 8.04484 8.06428 8.08540 8.10212 8.12264 8.15861 8.16752 8.17710 8.20083 8.24075 8.27651 8.29907 8.31166 8.31827 8.32326 8.35046 8.38310 8.41109 8.45504 8.48094 8.49441 8.50766 8.53646 8.61454 8.65560 8.86896 8.89100 8.98678 9.09548 9.12758 9.39649 10.36606 10.39186 10.46495 10.48520 10.51635 10.53515 10.56196 10.64877 10.66389 10.69749 10.84135 10.95440 10.99839 11.08215 11.16844 11.25392 11.41272 11.52646 11.60026 11.66247 14.42813 14.48336 14.51860 14.54483 14.67414 14.68742 14.84071 14.88189 15.09403 15.13555 19.29072 19.29980 19.31605 19.35281 19.35412 19.35962 19.37158 19.37815 19.40034 19.45697 19.45772 19.46130 19.61878 19.84390 19.85857 24.07528 24.29334 24.42051 24.45141 24.56210 24.74898 24.88627 24.96762 25.01571 25.07327 25.17374 25.19157 25.19944 25.36571 25.41886 25.47153 25.54126 25.54594 25.75188 25.79466 36.13192 36.21790 36.27126 36.34057 50.45887 50.48418 66.96449 67.03499 67.05338 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.524938 -0.524831 -0.469725 -0.871075 -0.907698 -0.556553 -1.001391 -0.981905 -0.965711 0.613498 0.672164 -0.551776 0.347138 0.392384 0.880554 0.072558 0.348625 0.769590 -0.678797 -0.012736 -0.319797 -0.249143 0.406208 -0.333000 -0.549083 0.231012 0.034586 1.666665 0.658465 0.223726 0.206075 0.201484 0.213660 0.162792 0.170646 0.155296 0.172230 0.153288 0.156936 0.233942 0.183298 0.171340 -0.00000 12.9114 7.5548 2.0273 15.0960 -146.0290 -171.5049 -167.3583 17.0347 0.6276 -0.9194 15.6017 -9.8742 -5.7275 17.0347 0.6276 -0.9194 61.6821 38.7812 1.2814 27.5457 190.3869 31.3807 10.7852 -0.9069 -4.9817 -38.3764 -11017.4195 -4643.2751 -870.7949 499.8851 -90.3750 497.5337 -18.7423 114.8138 -27.8635 -2628.6217 -1953.8641 -915.8870 -30.9180 -164.2196 51.1198 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES ALCAMI 2024-09-05T00:00:00.000 0 Single Point Triflumezopyrim CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.5283287 RMSD=8.451e-09 Dipole=-4.5408058,-3.1908501,2.1151419 Quadrupole=7.0442929,-2.3874038,-4.656889,13.7150374,-6.145011,0.0633173 PG=C01 [X(C20H13F3N4O2)] 0 5.5313380874 1.7083247331 -1.718378366 0 3.4644918587 2.0829908729 -2.2834587584 0 4.3167727575 3.0806930931 -0.552503948 0 -0.053893179 1.3445470596 0.9867955495 0 0.9390471551 -3.2403960274 0.4284888795 0 -1.7160733833 -0.224776366 0.9900685693 0 -1.2431936055 -2.5009534101 0.6495176298 0 -3.4469330723 1.8455655494 -2.3289945764 0 -5.401519253 2.1803967775 -1.009647617 0 -2.1591333559 -1.5006142546 0.8349895175 0 0.6042432585 -0.9069445335 0.6959946348 0 -2.6826119978 0.8587308832 1.2457943064 0 -0.3363735436 0.1452444227 0.8887036765 0 0.2250572512 -2.2495939099 0.5885843347 0 2.0455593026 -0.5680135877 0.6015009784 0 -3.5286224328 -1.8394920952 0.8524823866 0 -1.6433193049 -3.8021162992 0.4972191331 0 -3.408695129 1.3246988111 0.0068726903 0 2.4848008751 0.4527689837 -0.2509428847 0 -3.9221123467 -3.1476894701 0.6994110854 0 3.0017704285 -1.2631179928 1.3555482274 0 -2.9603876775 -4.1550932908 0.5195962799 0 3.8407643764 0.7593736051 -0.3401323185 0 4.3555320429 -0.9488424444 1.2642462525 0 4.787299542 0.0670369727 0.4169081194 0 -2.8000559937 1.4035135515 -1.2449381485 0 -4.7394519762 1.7317717425 0.0625299437 0 4.2824810856 1.8897554638 -1.2199574082 0 -4.7178090734 2.2157889488 -2.1553445247 0 -2.1047994108 1.6827546642 1.6601249435 0 -3.3863222571 0.5381328511 2.0136422822 0 -4.2702915647 -1.0677833154 0.9778764819 0 -0.8340562471 -4.5022723293 0.3600575393 0 1.7679231896 1.0014117842 -0.8464368162 0 -4.9772004502 -3.3928919681 0.7140412653 0 2.6812955729 -2.0550225785 2.0207956449 0 -3.2378117308 -5.1927161141 0.3950042374 0 5.0772697507 -1.4977983741 1.8582836833 0 5.8389856414 0.3146809866 0.3429555729 0 -1.7672395931 1.1010041194 -1.3862365523 0 -5.2915709795 1.6940236102 0.9978245465 0 -5.2467101144 2.5773168571 -3.0309888982