Gaussian 16 GINC-HASSIO APULGAR Optimization bixafen CONF12 water EM64L-G16RevC.01 15-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 105 105 682 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C18H12Cl2F3N3O)] C1[X(C18H12Cl2F3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 402.11330959999975 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.837,3.4155,1.9932;1.1755,4.6482,-.8809;4.9739,-3.3988,.2653;-1.2866,.7113,-1.6465;-1.5911,1.4281,.3872;-1.4756,-3.4468,.5963;-.2397,-1.5948,.1613;-4.8357,-1.2994,-.145;-4.3448,-.121,-.4984;2.1216,-1.1936,.0382;1.0658,-2.0991,.2445;-2.6639,-1.5294,.0257;1.8741,.2513,-.1929;-3.0372,-.2301,-.4019;-1.4118,-2.2674,.285;-3.8798,-2.1716,.1739;3.4355,-1.6425,.0403;1.3703,-3.4403,.4855;1.5055,1.0726,.8666;2.0256,.8051,-1.4606;3.6997,-2.9766,.2651;2.6855,-3.8779,.4967;-2.2505,.9861,-.7209;-6.2623,-1.5227,-.1608;1.2923,2.4261,.6619;1.813,2.1567,-1.6665;1.4449,2.9709,-.6071;-.2877,-.6252,-.1021;-4.1043,-3.1804,.4793;4.2464,-.9442,-.1239;.5903,-4.1607,.6596;1.3883,.6592,1.8601;2.3058,.1784,-2.2969;-2.8817,1.7901,-1.0997;2.9048,-4.9211,.6826;-6.7602,-.794,.4745;-6.6445,-1.4388,-1.1759;-6.4672,-2.5204,.2148;1.9303,2.5802,-2.6547; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4168394/Gau-58465.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4168394/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/water/CONF12/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bixafen CONF12 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 19 19 19 16 14 14 14 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 1 1 0 2 2 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 26 26 25 27 21 23 23 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 23 29 21 30 22 31 25 32 26 33 22 35 34 36 37 38 27 27 39 1.72 1.7207 1.3423 1.3642 1.3631 1.2214 1.402 1.3571 1.0059 1.3246 1.3327 1.444 1.3157 1.406 1.4841 1.3885 1.3963 1.4179 1.4764 1.3831 1.3903 1.3917 1.4832 1.0776 1.3785 1.0826 1.3861 1.076 1.3853 1.0824 1.3835 1.082 1.3764 1.0821 1.0901 1.0875 1.0879 1.0856 1.3894 1.386 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 22 13 13 25 13 13 26 3 3 17 18 18 21 4 4 4 5 5 14 8 8 8 36 36 37 1 1 19 20 20 27 2 2 25 7 7 7 8 8 8 9 10 10 10 11 11 11 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 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 23 23 7 12 12 12 29 29 21 30 30 22 31 31 25 32 32 26 33 33 17 22 22 21 35 35 5 14 34 14 34 34 36 37 38 37 38 38 19 27 27 27 39 39 25 26 26 128.3591 113.9971 117.4157 112.3507 120.0465 127.5924 105.9619 121.6425 120.1407 118.2161 117.3132 123.9709 118.6966 137.2544 103.0856 119.6417 120.0484 120.7387 119.2062 111.0836 116.3232 132.5809 123.1567 118.8947 117.9484 107.5177 122.0717 130.4102 119.6366 120.0007 120.3598 120.7648 120.8621 118.3716 120.3527 120.1663 119.4802 120.5029 120.1162 119.3798 119.0988 119.5727 121.3273 119.4116 119.8694 120.7185 105.9659 110.8258 108.7864 110.3379 108.8681 111.8601 110.023 110.2091 108.9489 109.4245 109.1038 109.1081 119.2298 120.6906 120.0796 120.0626 120.1235 119.8136 120.6915 119.512 119.796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 3 3 17 17 1 1 19 19 20 20 39 39 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 22 22 22 22 27 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 36 37 38 36 37 38 12 23 7 18 7 18 19 20 19 20 21 30 21 30 22 31 22 31 9 23 9 23 6 7 6 7 8 29 8 29 25 32 25 32 26 33 26 33 4 5 34 4 5 34 3 22 3 22 21 35 21 35 1 27 1 27 27 39 27 39 18 35 18 35 2 26 2 26 2 25 2 25 178.0987 -0.2783 3.7892 -174.5878 5.691 -174.1665 179.8341 -0.0235 -0.2188 -179.1338 0.1341 -179.6648 178.9488 -0.8501 -57.078 63.6743 -176.643 124.1885 -115.0592 4.6234 0.2168 -178.6679 2.9301 -178.6044 -176.7562 1.7093 74.8003 -106.1524 -105.5076 73.5396 -0.9361 179.6826 179.3671 -0.0143 177.1632 -2.3727 -1.1927 179.2713 178.2049 -3.1527 -0.1378 178.5047 -176.4078 3.456 1.7348 -178.4014 0.0023 179.7784 -178.7035 1.0726 179.0356 -0.618 -0.0262 -179.6799 -179.0292 1.3415 0.0259 -179.6033 -127.6268 115.3177 -6.0359 53.7864 -63.269 175.3774 -179.9779 -0.3961 -0.5988 178.983 -0.1019 -179.8504 179.4455 -0.3031 179.9957 0.0662 -0.3482 179.7222 -0.0657 -179.8605 179.5662 -0.2286 -179.5026 0.2438 0.9176 -179.336 -0.277 179.9661 179.6514 -0.1054 -179.6547 0.1051 0.1408 179.9005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 709 A 682 A 1102 709 2808.8380296577 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 682 RedAO= T EigKep= 1.23D-06 NBF= 682 NBsUse= 676 1.00D-06 EigRej= 9.12D-07 NBFU= 676 Berny optimization. local minimum Step number 42 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00310 0.00801 0.00926 0.01072 0.01251 0.01614 0.01768 0.01826 0.01935 0.02013 0.02143 0.02207 0.02235 0.02245 0.02262 0.02277 0.02295 0.02302 0.02309 0.02327 0.02356 0.02371 0.02414 0.02446 0.02592 0.03071 0.03379 0.03991 0.04130 0.04835 0.05859 0.07353 0.07730 0.07888 0.11017 0.15170 0.15837 0.15952 0.15986 0.15993 0.16008 0.16022 0.16056 0.16138 0.16152 0.16299 0.16503 0.21228 0.22391 0.22549 0.22930 0.23596 0.23794 0.24001 0.24366 0.24535 0.24732 0.24847 0.24971 0.25031 0.25215 0.25283 0.25836 0.26213 0.27471 0.28452 0.29819 0.32133 0.33503 0.34478 0.34776 0.34970 0.35057 0.35149 0.35475 0.35650 0.35743 0.35767 0.35808 0.35933 0.36282 0.36383 0.36971 0.37629 0.39043 0.40892 0.42494 0.43305 0.43593 0.43992 0.45042 0.46088 0.46431 0.47208 0.47513 0.47876 0.48101 0.48328 0.48377 0.49399 0.51040 0.51693 0.53848 0.55118 0.55506 0.58868 0.63403 0.67620 0.93598 1.21233 -3.44663037e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.31645 3.31439 2.57892 2.61541 2.62981 2.34028 2.68806 2.57596 1.90878 2.54614 2.53981 2.75724 2.51576 2.66177 2.80967 2.64465 2.63681 2.69128 2.79052 2.62602 2.64278 2.64349 2.80962 2.03637 2.61143 2.04602 2.62881 2.04410 2.62572 2.04466 2.62626 2.04679 2.61608 2.04563 2.05603 2.05997 2.05934 2.05578 2.64137 2.63177 2.04555 2.16560 2.00731 2.04855 1.95740 2.09874 2.22699 1.84137 2.11814 2.07338 2.09163 2.08007 2.09894 2.10305 2.35343 1.80694 2.12256 2.09926 2.10857 2.07519 1.94066 2.03652 2.30587 2.13449 2.10210 2.04652 1.87839 2.12908 2.27569 2.07913 2.10811 2.09556 2.10400 2.08454 2.09452 2.10466 2.10019 2.07829 2.10508 2.09377 2.08413 2.06594 2.07091 2.14633 2.05992 2.12162 2.10148 1.83023 1.93833 1.89681 1.93535 1.88690 1.97014 1.91365 1.91115 1.89079 1.91653 1.91602 1.91550 2.06328 2.12374 2.09611 2.09745 2.10039 2.08525 2.12273 2.07289 2.08756 -2.16116 1.03126 0.59916 -2.49161 -0.16844 2.96060 -2.92053 0.20851 -0.00489 3.12604 0.00387 3.13853 -3.12609 0.00856 -1.09270 1.01111 3.09975 2.03643 -2.14295 -0.05431 0.00399 3.13011 0.06653 -3.12601 -3.06526 0.02538 0.92344 -2.19861 -2.22806 0.93309 -0.03294 3.13812 3.11830 0.00618 3.09243 -0.03175 0.00234 -3.12184 -3.11839 0.04184 -0.00176 -3.12471 -3.02987 0.12402 0.14021 -2.98907 -0.00124 -3.13511 3.11958 -0.01430 -3.09720 0.03347 0.02521 -3.12730 3.10394 -0.01606 -0.01837 -3.13837 -2.16188 2.09363 -0.02659 0.96026 -1.06741 3.09555 -3.12442 0.01365 -0.01208 3.12599 -0.02182 3.13920 3.10227 -0.01990 3.11919 -0.01149 -0.01162 3.14088 -0.00223 -3.12927 3.11789 -0.00915 -3.13111 -0.00872 0.01401 3.13641 -0.00208 -3.13970 3.12822 -0.00940 -3.12151 0.01621 0.00565 -3.13981 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00355 0.00057 -0.00195 -0.00061 -0.00008 0.00214 0.00266 -0.01234 -0.01233 -0.01263 -0.01528 -0.01527 -0.01557 -0.00031 0.00080 0.00126 0.00051 0.00075 -0.00000 -0.00025 -0.00190 0.00027 -0.00138 0.00007 -0.00005 -0.00044 -0.00056 -0.00075 -0.00048 0.00000 0.00028 -0.00057 -0.00191 -0.00004 -0.00138 -0.00577 -0.00564 -0.00638 -0.00625 0.00038 -0.00021 0.00082 0.00024 -0.00149 -0.00165 0.00013 -0.00003 0.00147 0.00123 -0.00015 -0.00039 -0.00072 -0.00035 -0.00089 0.00067 0.00105 0.00051 -0.00017 -0.00014 -0.00004 -0.00002 -0.00007 0.00013 -0.00035 -0.00015 -0.00009 -0.00005 0.00007 0.00010 0.00009 0.00001 0.00034 0.00025 0.00017 -0.00003 0.00014 -0.00005 -0.00008 0.00004 -0.00011 -0.00000 0.00009 -0.00002 0.00018 0.00007 0.00001 0.00001 0.00002 -0.00001 0.00004 -0.00000 -0.00002 0.00003 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00009 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00025 -0.00026 -0.00050 -0.00050 0.00001 0.00002 0.00024 0.00025 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 0.00001 -0.00005 0.00019 0.00019 0.00001 0.00002 -0.00034 -0.00049 -0.00017 -0.00031 0.00001 0.00004 -0.00016 -0.00013 -0.00002 0.00001 -0.00002 0.00000 -0.00007 0.00001 -0.00002 0.00006 0.00029 0.00028 0.00024 0.00023 0.00001 -0.00000 0.00005 0.00004 -0.00015 -0.00013 -0.00001 0.00001 0.00014 0.00013 0.00001 -0.00001 0.00038 0.00042 0.00041 0.00030 0.00034 0.00033 -0.00000 -0.00003 -0.00004 -0.00006 0.00000 -0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 3.31645 3.31440 2.57894 2.61540 2.62984 2.34028 2.68804 2.57598 1.90879 2.54614 2.53982 2.75725 2.51576 2.66176 2.80964 2.64466 2.63682 2.69127 2.79051 2.62601 2.64279 2.64350 2.80959 2.03637 2.61142 2.04602 2.62880 2.04410 2.62572 2.04467 2.62625 2.04679 2.61609 2.04563 2.05602 2.05997 2.05934 2.05578 2.64137 2.63177 2.04555 2.16558 2.00734 2.04847 1.95740 2.09873 2.22700 1.84137 2.11818 2.07337 2.09160 2.08010 2.09891 2.10304 2.35340 1.80694 2.12259 2.09923 2.10861 2.07519 1.94067 2.03654 2.30584 2.13451 2.10210 2.04650 1.87839 2.12908 2.27569 2.07914 2.10811 2.09556 2.10401 2.08452 2.09452 2.10466 2.10020 2.07828 2.10508 2.09377 2.08413 2.06594 2.07091 2.14633 2.05992 2.12162 2.10148 1.83021 1.93834 1.89681 1.93530 1.88691 1.97018 1.91364 1.91114 1.89079 1.91653 1.91603 1.91550 2.06328 2.12374 2.09612 2.09745 2.10040 2.08524 2.12273 2.07289 2.08756 -2.16142 1.03100 0.59866 -2.49211 -0.16843 2.96062 -2.92029 0.20876 -0.00490 3.12604 0.00387 3.13854 -3.12611 0.00856 -1.09275 1.01106 3.09970 2.03639 -2.14299 -0.05435 0.00401 3.13006 0.06672 -3.12582 -3.06525 0.02540 0.92310 -2.19909 -2.22822 0.93278 -0.03294 3.13816 3.11813 0.00605 3.09241 -0.03175 0.00232 -3.12184 -3.11846 0.04185 -0.00178 -3.12465 -3.02958 0.12431 0.14045 -2.98885 -0.00122 -3.13511 3.11963 -0.01426 -3.09735 0.03334 0.02520 -3.12729 3.10408 -0.01593 -0.01836 -3.13837 -2.16150 2.09405 -0.02618 0.96057 -1.06708 3.09588 -3.12442 0.01362 -0.01212 3.12593 -0.02181 3.13920 3.10225 -0.01993 3.11921 -0.01149 -0.01162 3.14087 -0.00223 -3.12926 3.11789 -0.00914 -3.13112 -0.00871 0.01403 3.13644 -0.00210 -3.13971 3.12821 -0.00940 -3.12151 0.01622 0.00565 -3.13981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001570 0.000350 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.484948e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 26 26 25 27 21 23 23 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 23 29 21 30 22 31 25 32 26 33 22 35 34 36 37 38 27 27 39 1.755 1.7539 1.3647 1.384 1.3916 1.2384 1.4225 1.3631 1.0101 1.3474 1.344 1.4591 1.3313 1.4085 1.4868 1.3995 1.3953 1.4242 1.4767 1.3896 1.3985 1.3989 1.4868 1.0776 1.3819 1.0827 1.3911 1.0817 1.3895 1.082 1.3898 1.0831 1.3844 1.0825 1.088 1.0901 1.0898 1.0879 1.3978 1.3927 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 22 13 13 25 13 13 26 3 3 17 18 18 21 4 4 4 5 5 14 8 8 8 36 36 37 1 1 19 20 20 27 2 2 25 7 7 7 8 8 8 9 10 10 10 11 11 11 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 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 23 23 7 12 12 12 29 29 21 30 30 22 31 31 25 32 32 26 33 33 17 22 22 21 35 35 5 14 34 14 34 34 36 37 38 37 38 38 19 27 27 27 39 39 25 26 26 124.0798 115.0105 117.3734 112.1505 120.2489 127.5973 105.5029 121.3604 118.7957 119.8416 119.179 120.2602 120.496 134.8416 103.53 121.6139 120.2785 120.8124 118.8998 111.1918 116.6838 132.1166 122.2973 120.4417 117.2571 107.6241 121.9873 130.3872 119.1255 120.786 120.0669 120.55 119.4356 120.0069 120.5883 120.3318 119.077 120.6122 119.9643 119.4121 118.3696 118.6543 122.9758 118.0249 121.5596 120.406 104.8642 111.058 108.6792 110.8871 108.1116 112.8808 109.644 109.501 108.3344 109.8089 109.7801 109.7499 118.2171 121.6813 120.0985 120.1751 120.3437 119.476 121.6234 118.7678 119.6084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 3 3 17 17 1 1 19 19 20 20 39 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 22 22 22 22 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 36 37 38 36 37 38 12 23 7 18 7 18 19 20 19 20 21 30 21 30 22 31 22 31 9 23 9 23 6 7 6 7 8 29 8 29 25 32 25 32 26 33 26 33 4 5 34 4 5 34 3 22 3 22 21 35 21 35 1 27 1 27 27 39 27 39 18 35 18 35 2 26 2 26 2 25 2 -123.8255 59.0868 34.3293 -142.7585 -9.651 169.6299 -167.3342 11.9467 -0.2801 179.109 0.222 179.8247 -179.112 0.4907 -62.6073 57.9322 177.6023 116.6786 -122.7818 -3.1117 0.2288 179.3422 3.8121 -179.1072 -175.6264 1.4544 52.9092 -125.9708 -127.6582 53.4618 -1.8876 179.801 178.6653 0.3538 177.1833 -1.8193 0.1342 -178.8684 -178.6708 2.3971 -0.1008 -179.0329 -173.599 7.106 8.0337 -171.2614 -0.0709 -179.6285 178.7385 -0.8191 -177.4567 1.9177 1.4446 -179.181 177.8427 -0.9201 -1.0525 -179.8153 -123.8665 119.9562 -1.5235 55.0191 -61.1582 177.3621 -179.0159 0.7822 -0.692 179.1061 -1.2501 179.8631 177.7468 -1.1399 178.7165 -0.6586 -0.6656 179.9592 -0.1277 -179.2937 178.6418 -0.5242 -179.3996 -0.4994 0.8029 179.7031 -0.1194 -179.8913 179.2335 -0.5384 -178.8495 0.929 0.3238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0458815067 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 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8.321728 9.617302 10.357001 10.372026 0.000000 C18H12Cl2F3N3O 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 0 402.11330959999975 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0.1765583 0.1424445 0.0943524 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= 693 693 693 693 693 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 682 RedAO= T EigKep= 1.18D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 9.01D-07 NBFU= 677 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= 697 697 697 697 697 MxSgAt= 39 MxSgA2= 39. 1 2.27297556e+00 -4.06989851e-01 -7.70621550e-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 17 17 9 9 9 8 7 7 7 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 -0.004351978 0.007003109 0.014369324 -0.002104318 0.015564062 -0.005474576 0.015318583 -0.005045843 0.000118405 0.011708534 -0.002216385 -0.010183588 0.008390565 0.006192179 0.011755312 -0.000230615 -0.023232338 0.006540469 -0.000590556 0.001740275 -0.000824237 -0.010769691 -0.007867181 0.002112652 -0.008509092 0.017658587 -0.005896189 0.000470755 0.002553368 -0.000682993 0.003391946 -0.001482705 0.000863491 0.004678296 -0.001011269 0.000783216 0.000656362 -0.000793323 0.000648400 0.012569744 0.002982549 -0.000780338 -0.003889822 0.017110565 -0.004495282 0.001132293 -0.011179373 0.003410848 0.004694688 0.003174733 -0.001044469 -0.003318753 -0.004268434 0.000880033 0.000213168 -0.002591574 0.004490724 0.001502529 -0.002057791 -0.004341335 -0.011044270 0.003786920 0.000149316 0.001104009 -0.006254308 0.001109166 -0.016060593 -0.000946532 -0.002202226 -0.009138294 -0.002508652 0.000490139 0.002190866 -0.004899178 -0.004011552 0.001222877 0.000396019 -0.005446705 0.000921449 -0.006404618 -0.000402010 -0.001623497 0.003783786 -0.000867012 0.000155324 0.000267854 -0.000142987 0.000640549 -0.000291944 -0.000055846 -0.001204276 0.000811946 -0.000248143 -0.000459384 -0.000209692 0.000255847 0.000206917 -0.000858713 -0.000301484 0.000840265 0.000297567 0.000246324 0.001370995 -0.000486063 -0.000011879 -0.000212687 0.001650162 0.001005078 -0.000044797 0.000573086 -0.001942285 0.000346103 -0.001756068 0.000698308 -0.000174196 0.000815219 -0.000571915 0.023232338 0.005828473 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2153.00151301450 -2153.00199500653 -0.000481992036 -2153.00199292687 0.000002079664 -2153.00200137204 -0.000008445171 -2153.00200153651 -0.000000164466 -2153.00200161605 -0.000000079541 -2153.00200162214 -0.000000006094 -2153.00200162246 -0.000000000324 -2153.00200162255 -0.000000000087 -2153.00200162255 0.000000000000 -2153.00200162267 -0.000000000116 -2153.00200162 11 2.146113663863e+03 -1.068731782948e+04 3.581139204825e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605004662 LenY= 6604501272 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) PT690167.700S 2022-09-15T13:22:21.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O N N N 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 0.363978 0.361087 -0.204217 -0.058054 -0.006976 -0.469960 -0.108031 0.189950 -0.302665 0.370780 0.485468 0.015354 0.984051 0.156962 0.203036 -0.138870 -0.280485 -0.173623 -0.989075 -0.792035 -0.258849 -0.147594 -0.485668 -0.314281 0.159130 -0.817870 -0.157367 0.324003 0.185347 0.166542 0.190123 0.182008 0.169198 0.248124 0.173306 0.199438 0.203124 0.187450 0.187164 -0.00000 -101.56775 -101.56733 -24.70364 -24.70228 -24.69799 -19.10893 -14.41634 -14.35883 -14.35868 -10.35157 -10.30217 -10.26708 -10.25622 -10.25563 -10.23193 -10.22994 -10.22763 -10.20898 -10.20847 -10.20709 -10.20093 -10.19839 -10.19745 -10.19234 -10.19108 -10.19083 -10.18932 -9.48233 -9.48202 -7.24699 -7.24668 -7.23724 -7.23690 -7.23668 -7.23636 -1.26749 -1.23397 -1.21011 -1.08150 -1.05893 -0.95630 -0.92492 -0.88036 -0.87430 -0.86881 -0.85199 -0.81942 -0.79051 -0.76726 -0.75866 -0.75677 -0.73578 -0.70505 -0.66303 -0.65342 -0.63783 -0.62530 -0.60584 -0.60187 -0.59521 -0.57622 -0.56200 -0.55699 -0.55099 -0.54055 -0.51965 -0.51238 -0.50703 -0.49536 -0.49429 -0.48662 -0.47858 -0.47772 -0.45484 -0.45204 -0.44856 -0.44699 -0.44532 -0.43719 -0.43642 -0.43236 -0.42829 -0.42274 -0.41660 -0.41431 -0.40877 -0.40157 -0.39638 -0.38742 -0.37491 -0.36923 -0.36401 -0.35861 -0.34617 -0.33914 -0.33497 -0.31992 -0.30846 -0.29084 -0.28523 -0.28133 -0.27483 -0.26753 -0.25611 -0.23958 -0.05729 -0.04542 -0.03466 -0.02321 -0.01958 -0.01704 -0.00581 0.00103 0.01204 0.01577 0.02233 0.02552 0.02676 0.03223 0.03613 0.04025 0.04451 0.04570 0.04917 0.05203 0.05817 0.06042 0.06235 0.06532 0.06911 0.07276 0.07634 0.07815 0.07994 0.08510 0.09073 0.09426 0.09702 0.10137 0.10402 0.10785 0.10934 0.11172 0.11378 0.11831 0.12225 0.12562 0.12937 0.13164 0.13465 0.13787 0.13984 0.14171 0.14524 0.14704 0.15028 0.15256 0.15659 0.15833 0.16444 0.16519 0.16899 0.17139 0.17240 0.17503 0.17835 0.18057 0.18277 0.18420 0.18724 0.18991 0.19201 0.19386 0.19574 0.19952 0.20220 0.20492 0.20523 0.21034 0.21410 0.21657 0.21942 0.22132 0.22404 0.22595 0.23016 0.23193 0.23555 0.23660 0.24087 0.24182 0.24367 0.24732 0.24876 0.25189 0.25571 0.25832 0.26020 0.26312 0.26428 0.26732 0.26971 0.27235 0.27291 0.27808 0.28033 0.28309 0.29179 0.29373 0.29668 0.29879 0.30364 0.30507 0.30718 0.31084 0.31369 0.32070 0.32375 0.32516 0.32699 0.33017 0.33120 0.33732 0.34166 0.34498 0.34845 0.35284 0.35660 0.36101 0.36520 0.37038 0.37181 0.37544 0.38064 0.38591 0.38772 0.39765 0.40069 0.40367 0.40576 0.41477 0.41616 0.41979 0.43502 0.43697 0.44858 0.45357 0.45575 0.45984 0.46237 0.46367 0.46914 0.47959 0.48321 0.48676 0.49120 0.49549 0.50612 0.50733 0.51184 0.52062 0.52273 0.53030 0.53401 0.54255 0.54829 0.55692 0.56600 0.57039 0.57963 0.58656 0.58848 0.59342 0.60386 0.60896 0.61037 0.61325 0.61809 0.62233 0.62523 0.63123 0.63640 0.64064 0.64466 0.64789 0.65748 0.66330 0.66958 0.67277 0.67331 0.67976 0.68183 0.68702 0.69096 0.69187 0.69513 0.70438 0.70852 0.71571 0.72434 0.72812 0.73297 0.73552 0.74163 0.74339 0.75027 0.75485 0.76059 0.76913 0.77785 0.78304 0.78806 0.79999 0.80926 0.81372 0.82169 0.82746 0.83235 0.84269 0.84922 0.85734 0.85979 0.86205 0.86635 0.87175 0.87809 0.88350 0.88967 0.89241 0.89690 0.90099 0.90548 0.91282 0.91711 0.92266 0.92596 0.93062 0.93261 0.93720 0.94410 0.94680 0.95409 0.96483 0.96908 0.97296 0.98083 0.99013 0.99659 1.00143 1.00353 1.01080 1.01288 1.01974 1.02877 1.04203 1.04505 1.05562 1.05999 1.06499 1.07350 1.08778 1.09840 1.10452 1.10678 1.11630 1.13390 1.13857 1.14710 1.15642 1.16431 1.18344 1.18604 1.19682 1.20474 1.21667 1.22237 1.24170 1.25185 1.26538 1.26801 1.28136 1.29010 1.30287 1.30545 1.31572 1.32578 1.34052 1.35588 1.36079 1.37157 1.38103 1.40074 1.41094 1.42777 1.43320 1.43733 1.44466 1.46248 1.46332 1.47377 1.48213 1.49929 1.50358 1.50705 1.51343 1.52222 1.52654 1.52892 1.54203 1.54575 1.54744 1.55368 1.55655 1.56272 1.56939 1.57885 1.58309 1.58936 1.59321 1.60691 1.61086 1.61588 1.63000 1.63532 1.64241 1.64780 1.66339 1.66481 1.67233 1.69465 1.70176 1.71420 1.71978 1.72870 1.73862 1.74884 1.75331 1.76071 1.77399 1.77941 1.79571 1.80066 1.82085 1.83073 1.83741 1.84378 1.86004 1.86320 1.88353 1.89384 1.90175 1.90566 1.91713 1.92027 1.92960 1.93740 1.94255 1.94330 1.95254 1.96233 1.96870 1.97605 1.97795 1.99151 2.00263 2.00723 2.01273 2.02556 2.03122 2.04967 2.05270 2.06234 2.07502 2.07991 2.08473 2.09780 2.10879 2.11496 2.12430 2.13293 2.16674 2.17256 2.18875 2.19673 2.20106 2.22574 2.23258 2.24964 2.27373 2.28030 2.28407 2.31285 2.31971 2.32993 2.34096 2.35992 2.37725 2.38336 2.39383 2.40895 2.42616 2.44235 2.44869 2.45806 2.47505 2.48609 2.49594 2.51088 2.51777 2.53588 2.54758 2.55815 2.57359 2.58086 2.58973 2.59626 2.62855 2.63982 2.64627 2.66023 2.68457 2.69469 2.70501 2.71408 2.72264 2.72866 2.73170 2.73726 2.74083 2.75121 2.75896 2.77270 2.78034 2.78773 2.79686 2.80377 2.81148 2.82485 2.83055 2.84083 2.84261 2.85404 2.86055 2.87404 2.88287 2.89689 2.91542 2.92703 2.93388 2.93586 2.95768 2.96608 2.98354 2.99861 3.01678 3.01992 3.03303 3.04052 3.06017 3.06704 3.08698 3.10454 3.11438 3.13454 3.15939 3.16705 3.19034 3.20897 3.22211 3.24271 3.25610 3.29887 3.33663 3.35685 3.36407 3.37119 3.38947 3.41777 3.43403 3.45243 3.48379 3.53724 3.54820 3.57617 3.61366 3.63452 3.68253 3.68637 3.69372 3.72456 3.73210 3.75365 3.77138 3.77397 3.78087 3.81214 3.82551 3.83125 3.84663 3.85012 3.86173 3.88223 3.90310 3.93803 3.96197 3.96720 4.00589 4.00912 4.04572 4.07261 4.08278 4.09186 4.11225 4.13775 4.14552 4.19279 4.21980 4.30158 4.37857 4.42427 4.61273 4.77978 4.82767 4.85153 4.85415 4.88059 4.92099 4.98727 5.09976 5.12133 5.28219 5.43688 5.79621 6.32633 6.38484 6.40635 6.42137 6.43967 6.47369 6.58805 6.70137 6.72546 9.77625 9.81445 23.49953 23.64676 23.69190 23.77017 23.87841 23.91171 23.91799 23.91964 23.93291 23.95394 23.95663 24.01160 24.04655 24.07415 24.09228 24.10634 24.15368 24.18024 25.84975 25.96121 26.12659 26.21473 26.61802 26.84886 35.50721 35.57560 35.65940 50.04082 66.77581 66.79124 66.84730 215.76977 215.81319 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O N N N 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 0.340729 0.480692 -0.212452 -0.119203 -0.051857 -0.462750 0.117417 0.082769 -0.112858 1.138851 -0.866718 0.999358 0.681636 -0.774354 -0.550141 0.007891 -0.742976 0.103988 -1.080264 -0.503572 -0.202693 0.055430 -0.234347 -0.287479 0.114424 -0.746866 0.396819 0.282607 0.190590 0.178931 0.180780 0.190210 0.174336 0.261554 0.180981 0.204256 0.202169 0.188137 0.193976 -0.00000 1.75199412e+00 2.90348416e-01 -3.63720460e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4531 0.7380 -0.9245 4.6076 -143.5688 -174.3187 -170.2742 23.9806 16.1504 6.2122 19.1518 -11.5981 -7.5536 23.9806 16.1504 6.2122 267.7512 42.4306 -15.6024 3.9846 61.8049 31.7787 29.2657 -15.0225 -32.4224 30.4442 -7247.8270 -5894.5226 -1332.1598 576.5818 364.3003 -4.0610 29.6161 -8.3878 41.2958 -1860.1499 -1352.4400 -1221.8146 154.3365 110.1571 49.0358 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2153.0020016 7.667E-9 4.391E-6 22.7385507,-16.2549428,-6.483608,9.4027266,-11.6868652,-1.027887 C01 [X(C18H12Cl2F3N3O1)] -1.7513591 0.2070099 -0.4194836 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-0.000000073 -0.000002763 0.000001493 0.000002612 -0.000000559 -0.000002274 -0.000002679 0.000000392 0.000001908 0.000003982 0.000000748 0.000001984 0.000000357 -0.000003002 -0.000001087 0.000001910 0.000000013 0.000002971 0.000001073 0.000000501 -0.000001984 -0.000001106 0.000002219 0.000001923 0.000002367 -0.000000975 -0.000002886 -0.000003308 0.000000424 -0.000002964 -0.000004172 -0.000000356 -0.000002535 -0.000004034 -0.000000756 0.000002273 0.000002058 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9327,2.5971,1.8477;.6104,4.6548,-.1212;5.0667,-3.2961,.4895;-1.7695,-.9178,-3.0347;-1.2033,.803,-1.7863;-1.2022,-3.0446,1.1262;-.1729,-1.7877,-.4728;-4.6541,-.9261,.2442;-4.2596,-.2372,-.8444;2.1378,-1.1882,.0389;1.1607,-2.1805,-.1721;-2.5431,-1.4981,-.0476;1.7866,.2565,.0365;-2.9843,-.5692,-1.0329;-1.2639,-2.1742,.2474;-3.6677,-1.6886,.7462;3.4653,-1.5818,.2425;1.5071,-3.532,-.1476;.7579,.7335,.855;2.4593,1.1561,-.7973;3.7708,-2.9293,.2697;2.8218,-3.9208,.0882;-2.2984,.0494,-2.198;-6.0143,-.7822,.7522;.3891,2.0726,.8192;2.0978,2.4976,-.829;1.0559,2.9609,-.0294;-.2559,-.9469,-1.0264;-3.8099,-2.3038,1.6195;4.2429,-.846,.4046;.7465,-4.2791,-.3301;.231,.0605,1.5185;3.2568,.8047,-1.4405;-2.9529,.6943,-2.7807;3.1082,-4.9644,.1129;-6.1806,.248,1.0674;-6.7248,-1.0484,-.03;-6.1349,-1.451,1.6016;2.6138,3.1877,-1.4842; Gaussian 16 GINC-HASSIO APULGAR Optimization bixafen CONF12 water EM64L-G16RevC.01 111 C1[X(C18H12Cl2F3N3O)] 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 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9327,2.5971,1.8477;.6104,4.6548,-.1212;5.0667,-3.2961,.4895;-1.7695,-.9178,-3.0347;-1.2033,.803,-1.7863;-1.2022,-3.0446,1.1262;-.1729,-1.7877,-.4728;-4.6541,-.9261,.2442;-4.2596,-.2372,-.8444;2.1378,-1.1882,.0389;1.1607,-2.1805,-.1721;-2.5431,-1.4981,-.0476;1.7866,.2565,.0365;-2.9843,-.5692,-1.0329;-1.2639,-2.1742,.2474;-3.6677,-1.6886,.7462;3.4653,-1.5818,.2425;1.5071,-3.532,-.1476;.7579,.7335,.855;2.4593,1.1561,-.7973;3.7708,-2.9293,.2697;2.8218,-3.9208,.0882;-2.2984,.0494,-2.198;-6.0143,-.7822,.7522;.3891,2.0726,.8192;2.0978,2.4976,-.829;1.0559,2.9609,-.0294;-.2559,-.9469,-1.0264;-3.8099,-2.3038,1.6195;4.2429,-.846,.4046;.7465,-4.2791,-.3301;.231,.0605,1.5185;3.2568,.8047,-1.4405;-2.9529,.6943,-2.7807;3.1082,-4.9644,.1129;-6.1806,.248,1.0674;-6.7248,-1.0484,-.03;-6.1349,-1.451,1.6016;2.6138,3.1877,-1.4842; Optimization bixafen CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 19 19 19 16 14 14 14 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 1 1 0 2 2 2 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/water/CONF12/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 26 26 25 27 21 23 23 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 23 29 21 30 22 31 25 32 26 33 22 35 34 36 37 38 27 27 39 1.755 1.7539 1.3647 1.384 1.3916 1.2384 1.4225 1.3631 1.0101 1.3474 1.344 1.4591 1.3313 1.4085 1.4868 1.3995 1.3953 1.4242 1.4767 1.3896 1.3985 1.3989 1.4868 1.0776 1.3819 1.0827 1.3911 1.0817 1.3895 1.082 1.3898 1.0831 1.3844 1.0825 1.088 1.0901 1.0898 1.0879 1.3978 1.3927 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 22 13 13 25 13 13 26 3 3 17 18 18 21 4 4 4 5 5 14 8 8 8 36 36 37 1 1 19 20 20 27 2 2 25 7 7 7 8 8 8 9 10 10 10 11 11 11 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 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 23 23 7 12 12 12 29 29 21 30 30 22 31 31 25 32 32 26 33 33 17 22 22 21 35 35 5 14 34 14 34 34 36 37 38 37 38 38 19 27 27 27 39 39 25 26 26 124.0798 115.0105 117.3734 112.1505 120.2489 127.5973 105.5029 121.3604 118.7957 119.8416 119.179 120.2602 120.496 134.8416 103.53 121.6139 120.2785 120.8124 118.8998 111.1918 116.6838 132.1166 122.2973 120.4417 117.2571 107.6241 121.9873 130.3872 119.1255 120.786 120.0669 120.55 119.4356 120.0069 120.5883 120.3318 119.077 120.6122 119.9643 119.4121 118.3696 118.6543 122.9758 118.0249 121.5596 120.406 104.8642 111.058 108.6792 110.8871 108.1116 112.8808 109.644 109.501 108.3344 109.8089 109.7801 109.7499 118.2171 121.6813 120.0985 120.1751 120.3437 119.476 121.6234 118.7678 119.6084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 3 3 17 17 1 1 19 19 20 20 39 39 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 22 22 22 22 27 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 36 37 38 36 37 38 12 23 7 18 7 18 19 20 19 20 21 30 21 30 22 31 22 31 9 23 9 23 6 7 6 7 8 29 8 29 25 32 25 32 26 33 26 33 4 5 34 4 5 34 3 22 3 22 21 35 21 35 1 27 1 27 27 39 27 39 18 35 18 35 2 26 2 26 2 25 2 25 -123.8255 59.0868 34.3293 -142.7585 -9.651 169.6299 -167.3342 11.9467 -0.2801 179.109 0.222 179.8247 -179.112 0.4907 -62.6073 57.9322 177.6023 116.6786 -122.7818 -3.1117 0.2288 179.3422 3.8121 -179.1072 -175.6264 1.4544 52.9092 -125.9708 -127.6582 53.4618 -1.8876 179.801 178.6653 0.3538 177.1833 -1.8193 0.1342 -178.8684 -178.6708 2.3971 -0.1008 -179.0329 -173.599 7.106 8.0337 -171.2614 -0.0709 -179.6285 178.7385 -0.8191 -177.4567 1.9177 1.4446 -179.181 177.8427 -0.9201 -1.0525 -179.8153 -123.8665 119.9562 -1.5235 55.0191 -61.1582 177.3621 -179.0159 0.7822 -0.692 179.1061 -1.2501 179.8631 177.7468 -1.1399 178.7165 -0.6586 -0.6656 179.9592 -0.1277 -179.2937 178.6418 -0.5242 -179.3996 -0.4994 0.8029 179.7031 -0.1194 -179.8913 179.2335 -0.5384 -178.8495 0.929 0.3238 -179.8978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00096 0.00385 0.00672 0.00752 0.00839 0.00893 0.00939 0.01401 0.01454 0.01598 0.01695 0.01739 0.01759 0.01788 0.01812 0.01978 0.02148 0.02230 0.02278 0.02446 0.02541 0.02634 0.02706 0.02838 0.02934 0.03041 0.03204 0.03877 0.04757 0.04952 0.05527 0.05856 0.05927 0.07147 0.10447 0.10467 0.11254 0.11480 0.11594 0.11982 0.12052 0.12572 0.13209 0.13497 0.14326 0.14426 0.15968 0.16574 0.17215 0.17390 0.17803 0.17911 0.18626 0.18909 0.19213 0.19257 0.19345 0.19527 0.19789 0.20346 0.21122 0.21387 0.22035 0.22387 0.23574 0.23780 0.24252 0.25250 0.25757 0.27147 0.29043 0.31153 0.31580 0.32124 0.33084 0.33478 0.34121 0.34277 0.34663 0.34752 0.35253 0.35872 0.36081 0.36202 0.36233 0.36329 0.36411 0.36706 0.37338 0.37615 0.37937 0.39324 0.41319 0.41806 0.42367 0.42624 0.43400 0.45205 0.45877 0.46147 0.46648 0.46850 0.46972 0.47061 0.50385 0.50910 0.52700 0.55743 0.61634 0.71783 Angle between quadratic step and forces= 76.90 degrees. 1 2 0.00036592 0.00000007 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.31645 3.31439 2.57892 2.61541 2.62981 2.34028 2.68806 2.57596 1.90878 2.54614 2.53981 2.75724 2.51576 2.66177 2.80967 2.64465 2.63681 2.69128 2.79052 2.62602 2.64278 2.64349 2.80962 2.03637 2.61143 2.04602 2.62881 2.04410 2.62572 2.04466 2.62626 2.04679 2.61608 2.04563 2.05603 2.05997 2.05934 2.05578 2.64137 2.63177 2.04555 2.16560 2.00731 2.04855 1.95740 2.09874 2.22699 1.84137 2.11814 2.07338 2.09163 2.08007 2.09894 2.10305 2.35343 1.80694 2.12256 2.09926 2.10857 2.07519 1.94066 2.03652 2.30587 2.13449 2.10210 2.04652 1.87839 2.12908 2.27569 2.07913 2.10811 2.09556 2.10400 2.08454 2.09452 2.10466 2.10019 2.07829 2.10508 2.09377 2.08413 2.06594 2.07091 2.14633 2.05992 2.12162 2.10148 1.83023 1.93833 1.89681 1.93535 1.88690 1.97014 1.91365 1.91115 1.89079 1.91653 1.91602 1.91550 2.06328 2.12374 2.09611 2.09745 2.10039 2.08525 2.12273 2.07289 2.08756 -2.16116 1.03126 0.59916 -2.49161 -0.16844 2.96060 -2.92053 0.20851 -0.00489 3.12604 0.00387 3.13853 -3.12609 0.00856 -1.09270 1.01111 3.09975 2.03643 -2.14295 -0.05431 0.00399 3.13011 0.06653 -3.12601 -3.06526 0.02538 0.92344 -2.19861 -2.22806 0.93309 -0.03294 3.13812 3.11830 0.00618 3.09243 -0.03175 0.00234 -3.12184 -3.11839 0.04184 -0.00176 -3.12471 -3.02987 0.12402 0.14021 -2.98907 -0.00124 -3.13511 3.11958 -0.01430 -3.09720 0.03347 0.02521 -3.12730 3.10394 -0.01606 -0.01837 -3.13837 -2.16188 2.09363 -0.02659 0.96026 -1.06741 3.09555 -3.12442 0.01365 -0.01208 3.12599 -0.02182 3.13920 3.10227 -0.01990 3.11919 -0.01149 -0.01162 3.14088 -0.00223 -3.12927 3.11789 -0.00915 -3.13111 -0.00872 0.01401 3.13641 -0.00208 -3.13970 3.12822 -0.00940 -3.12151 0.01621 0.00565 -3.13981 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00005 0.00006 -0.00002 -0.00003 0.00006 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00011 0.00000 0.00000 -0.00000 0.00000 0.00007 -0.00002 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00005 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00036 -0.00035 -0.00064 -0.00063 -0.00009 -0.00011 0.00017 0.00015 0.00000 -0.00011 -0.00001 0.00001 0.00012 0.00014 -0.00043 -0.00043 -0.00043 -0.00056 -0.00056 -0.00057 0.00001 -0.00002 0.00015 0.00014 0.00004 0.00002 -0.00039 -0.00056 -0.00028 -0.00044 0.00000 0.00006 -0.00011 -0.00006 -0.00004 -0.00001 -0.00003 -0.00000 -0.00004 -0.00000 -0.00001 0.00002 0.00039 0.00041 0.00036 0.00038 0.00001 -0.00001 0.00003 0.00001 -0.00017 -0.00010 -0.00000 0.00006 0.00016 0.00016 -0.00000 -0.00000 -0.00005 -0.00004 0.00000 -0.00009 -0.00007 -0.00003 -0.00001 -0.00003 -0.00006 -0.00008 0.00000 -0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00004 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00005 0.00006 -0.00002 -0.00003 0.00006 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00011 0.00000 0.00000 -0.00000 0.00000 0.00007 -0.00002 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00005 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00036 -0.00035 -0.00064 -0.00063 -0.00009 -0.00011 0.00017 0.00015 0.00000 -0.00011 -0.00001 0.00001 0.00012 0.00014 -0.00043 -0.00043 -0.00043 -0.00056 -0.00056 -0.00057 0.00001 -0.00002 0.00015 0.00014 0.00004 0.00002 -0.00039 -0.00056 -0.00028 -0.00044 0.00000 0.00006 -0.00011 -0.00006 -0.00004 -0.00001 -0.00003 -0.00000 -0.00004 -0.00000 -0.00001 0.00002 0.00039 0.00041 0.00036 0.00038 0.00001 -0.00001 0.00003 0.00001 -0.00017 -0.00010 -0.00000 0.00006 0.00016 0.00016 -0.00000 -0.00000 -0.00005 -0.00004 0.00000 -0.00009 -0.00007 -0.00003 -0.00001 -0.00003 -0.00006 -0.00008 0.00000 -0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00004 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 3.31644 3.31437 2.57893 2.61536 2.62987 2.34026 2.68802 2.57602 1.90879 2.54613 2.53983 2.75725 2.51576 2.66178 2.80963 2.64467 2.63683 2.69128 2.79050 2.62601 2.64279 2.64351 2.80960 2.03637 2.61142 2.04602 2.62880 2.04410 2.62572 2.04466 2.62625 2.04679 2.61609 2.04563 2.05603 2.05997 2.05934 2.05578 2.64138 2.63178 2.04556 2.16564 2.00730 2.04844 1.95740 2.09874 2.22699 1.84137 2.11821 2.07336 2.09158 2.08008 2.09894 2.10304 2.35342 1.80694 2.12257 2.09927 2.10859 2.07516 1.94067 2.03653 2.30585 2.13452 2.10212 2.04647 1.87839 2.12908 2.27569 2.07916 2.10811 2.09554 2.10402 2.08452 2.09452 2.10469 2.10019 2.07826 2.10509 2.09378 2.08411 2.06594 2.07091 2.14632 2.05992 2.12162 2.10149 1.83022 1.93835 1.89683 1.93530 1.88689 1.97015 1.91366 1.91114 1.89079 1.91653 1.91603 1.91550 2.06328 2.12374 2.09612 2.09746 2.10039 2.08524 2.12274 2.07290 2.08755 -2.16152 1.03091 0.59852 -2.49223 -0.16853 2.96049 -2.92036 0.20866 -0.00489 3.12593 0.00386 3.13854 -3.12598 0.00870 -1.09313 1.01068 3.09931 2.03586 -2.14351 -0.05488 0.00400 3.13009 0.06668 -3.12587 -3.06522 0.02541 0.92305 -2.19916 -2.22833 0.93264 -0.03294 3.13817 3.11818 0.00612 3.09239 -0.03177 0.00232 -3.12185 -3.11843 0.04183 -0.00177 -3.12469 -3.02948 0.12443 0.14058 -2.98869 -0.00123 -3.13512 3.11961 -0.01429 -3.09737 0.03337 0.02521 -3.12724 3.10410 -0.01589 -0.01837 -3.13837 -2.16193 2.09359 -0.02659 0.96018 -1.06748 3.09552 -3.12442 0.01362 -0.01214 3.12591 -0.02182 3.13920 3.10225 -0.01992 3.11921 -0.01149 -0.01166 3.14083 -0.00223 -3.12927 3.11789 -0.00915 -3.13111 -0.00871 0.01404 3.13644 -0.00210 -3.13972 3.12821 -0.00941 -3.12151 0.01622 0.00566 -3.13980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001371 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.437069e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 26 26 25 27 21 23 23 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 23 29 21 30 22 31 25 32 26 33 22 35 34 36 37 38 27 27 39 1.755 1.7539 1.3647 1.384 1.3916 1.2384 1.4225 1.3631 1.0101 1.3474 1.344 1.4591 1.3313 1.4085 1.4868 1.3995 1.3953 1.4242 1.4767 1.3896 1.3985 1.3989 1.4868 1.0776 1.3819 1.0827 1.3911 1.0817 1.3895 1.082 1.3898 1.0831 1.3844 1.0825 1.088 1.0901 1.0898 1.0879 1.3978 1.3927 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 22 13 13 25 13 13 26 3 3 17 18 18 21 4 4 4 5 5 14 8 8 8 36 36 37 1 1 19 20 20 27 2 2 25 7 7 7 8 8 8 9 10 10 10 11 11 11 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 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 23 23 7 12 12 12 29 29 21 30 30 22 31 31 25 32 32 26 33 33 17 22 22 21 35 35 5 14 34 14 34 34 36 37 38 37 38 38 19 27 27 27 39 39 25 26 26 124.0798 115.0105 117.3734 112.1505 120.2489 127.5973 105.5029 121.3604 118.7957 119.8416 119.179 120.2602 120.496 134.8416 103.53 121.6139 120.2785 120.8124 118.8998 111.1918 116.6838 132.1166 122.2973 120.4417 117.2571 107.6241 121.9873 130.3872 119.1255 120.786 120.0669 120.55 119.4356 120.0069 120.5883 120.3318 119.077 120.6122 119.9643 119.4121 118.3696 118.6543 122.9758 118.0249 121.5596 120.406 104.8642 111.058 108.6792 110.8871 108.1116 112.8808 109.644 109.501 108.3344 109.8089 109.7801 109.7499 118.2171 121.6813 120.0985 120.1751 120.3437 119.476 121.6234 118.7678 119.6084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 3 3 17 17 1 1 19 19 20 20 39 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 22 22 22 22 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 36 37 38 36 37 38 12 23 7 18 7 18 19 20 19 20 21 30 21 30 22 31 22 31 9 23 9 23 6 7 6 7 8 29 8 29 25 32 25 32 26 33 26 33 4 5 34 4 5 34 3 22 3 22 21 35 21 35 1 27 1 27 27 39 27 39 18 35 18 35 2 26 2 26 2 25 2 -123.8255 59.0868 34.3293 -142.7585 -9.651 169.6299 -167.3342 11.9467 -0.2801 179.109 0.222 179.8247 -179.112 0.4907 -62.6073 57.9322 177.6023 116.6786 -122.7818 -3.1117 0.2288 179.3422 3.8121 -179.1072 -175.6264 1.4544 52.9092 -125.9708 -127.6582 53.4618 -1.8876 179.801 178.6653 0.3538 177.1833 -1.8193 0.1342 -178.8684 -178.6708 2.3971 -0.1008 -179.0329 -173.599 7.106 8.0337 -171.2614 -0.0709 -179.6285 178.7385 -0.8191 -177.4567 1.9177 1.4446 -179.181 177.8427 -0.9201 -1.0525 -179.8153 -123.8665 119.9562 -1.5235 55.0191 -61.1582 177.3621 -179.0159 0.7822 -0.692 179.1061 -1.2501 179.8631 177.7468 -1.1399 178.7165 -0.6586 -0.6656 179.9592 -0.1277 -179.2937 178.6418 -0.5242 -179.3996 -0.4994 0.8029 179.7031 -0.1194 -179.8913 179.2335 -0.5384 -178.8495 0.929 0.3238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 709 A 682 A 682 1102 709 105 105 2807.0961073794 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0463610919 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.239094 0.000000 8.518664 9.135011 0.000000 6.073929 6.723511 8.050470 0.000000 4.061737 4.571425 7.829138 2.200072 0.000000 5.693994 8.007572 6.306160 4.707266 4.825605 0.000000 5.018821 6.499450 5.536722 3.141516 3.082013 2.279436 0.000000 5.369620 7.680791 10.008528 4.367226 4.361273 4.145019 4.619202 0.000000 5.133152 6.940576 9.905420 3.385509 3.363083 4.594862 4.386727 1.347358 0.000000 5.198890 6.041461 3.636549 4.978730 4.296495 3.972905 2.441528 6.800078 6.527845 0.000000 5.593529 6.857604 4.115704 4.286645 4.134717 2.831141 1.422459 5.963104 5.797322 1.408546 0.000000 4.791260 6.914331 7.837791 3.139825 3.180162 2.359533 2.425386 2.206442 2.274051 4.692024 3.768246 0.000000 4.019148 4.555547 4.856493 4.843228 3.544109 4.584487 2.877163 6.551656 6.130001 1.486814 2.524756 4.672513 0.000000 4.746802 6.406468 8.635507 2.367438 2.371189 3.736938 3.114802 2.132268 1.331285 5.269546 4.529706 1.424162 4.958493 0.000000 5.043355 7.091042 6.433779 3.550571 3.605985 1.238424 1.363138 3.612635 3.730770 3.547838 2.460603 1.476680 3.906147 2.678567 0.000000 5.201968 7.700178 8.884796 4.300385 4.323780 2.839308 3.702588 1.344011 2.233222 5.869827 4.939509 1.389628 5.834086 2.210276 2.502594 0.000000 6.275564 6.868612 2.358877 6.211619 5.621350 4.970554 3.713641 8.145844 7.916106 1.399487 2.416942 6.016048 2.497995 6.652020 4.766154 7.151586 0.000000 6.891976 8.235740 3.623838 5.089745 5.368783 3.033223 2.443516 6.701061 6.678075 2.434291 1.395340 4.533334 3.803228 5.452905 3.110950 5.565568 2.791040 0.000000 2.704910 4.043664 5.910778 4.923855 3.290533 4.264870 2.997673 5.693567 5.385719 2.502642 3.115874 4.085509 1.398501 4.389184 3.593192 5.046186 3.614703 4.445298 0.000000 4.536343 4.014560 5.317525 5.214374 3.810215 5.895052 3.962312 7.484703 6.862073 2.509623 3.634562 5.712377 1.398876 5.715327 5.103311 6.929276 3.096608 4.827656 2.409059 0.000000 7.426533 8.225465 1.364706 6.757151 6.549673 5.047478 4.172184 8.659728 8.542584 2.398095 2.751004 6.481818 3.760372 7.273018 5.090972 7.556234 1.381911 2.379364 4.778680 4.421312 0.000000 7.724937 8.858557 2.364486 6.312730 6.483020 4.247072 3.719299 8.054874 8.036513 2.817279 2.419795 5.888147 4.303949 6.797080 4.446197 6.894131 2.430778 1.391108 5.148770 5.166195 1.384372 0.000000 4.972224 5.829515 8.524098 1.384014 1.391635 4.671657 3.296790 3.530580 2.400116 5.120151 4.587208 2.660607 4.660788 1.486785 3.463283 3.682922 6.468192 5.613589 4.373734 5.081609 7.196981 6.870641 0.000000 6.200109 8.614447 11.365597 5.690148 5.665857 5.330517 6.052505 1.459070 2.434117 8.193316 7.368175 3.633315 7.902185 3.523159 4.975820 2.515572 9.526906 8.058678 6.940426 8.829450 10.029422 9.400417 4.816889 0.000000 1.754988 2.756940 7.128280 5.334330 3.307025 5.367714 4.109462 5.895505 5.451057 3.781557 4.434813 4.701025 2.421586 4.667916 4.592888 5.532619 4.811534 5.796240 1.389473 2.781918 6.062732 6.509488 4.518802 7.011226 0.000000 4.044558 2.714180 6.642285 5.611204 3.832128 6.740030 4.862805 7.645998 6.920711 3.786824 4.816053 6.173677 2.422446 5.939214 5.855291 7.297001 4.433918 6.096606 2.782673 1.389758 5.784164 6.523856 5.214807 8.891684 2.411801 0.000000 2.758685 1.753900 7.450242 5.662001 3.584233 6.519168 4.925001 6.912821 6.256718 4.288389 5.144445 5.730234 2.802120 5.458132 5.641475 6.673170 5.149307 6.509568 2.415011 2.411779 6.492594 7.105583 4.942697 8.037890 1.397754 1.392673 0.000000 4.612900 5.740142 6.012267 2.514930 2.130091 3.151052 1.010083 4.578047 4.070195 2.631255 2.063631 2.548163 2.598095 2.754360 2.035819 3.915659 3.982605 3.250082 2.718745 3.442075 4.671588 4.422511 2.556739 6.029001 3.597292 4.176586 4.240982 0.000000 5.687638 8.425600 9.003064 5.267454 5.295833 2.755370 4.227446 2.121797 3.247163 6.254443 5.285036 2.243403 6.354672 3.274957 2.895096 1.077602 7.439499 5.735966 5.538419 7.557406 7.725221 6.995600 4.732328 2.815479 6.117628 7.996812 7.356041 4.633820 0.000000 6.381544 6.612841 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4.139040 4.985644 5.657269 9.658091 3.864934 2.140794 3.388834 3.947059 8.304492 2.664864 5.777556 4.297117 0.000000 5.396651 5.954460 9.535811 2.015881 2.015384 5.683965 4.383456 3.830090 2.514791 6.116364 5.656075 3.527637 5.530915 2.156895 4.499993 4.316030 7.450769 6.684756 5.195178 5.782700 8.224490 7.929469 1.088003 4.902336 5.101801 5.707077 5.364445 3.611731 5.392971 8.018569 6.665239 5.387246 6.353649 0.000000 8.747273 9.940945 2.600110 7.076356 7.447117 4.826196 4.604400 8.750901 8.806171 3.899571 3.409395 6.631655 5.386133 7.599282 5.188328 7.552813 3.403857 2.164094 6.208117 6.221688 2.145983 1.082503 7.727252 10.055832 7.577106 7.588764 8.187938 5.362436 7.563633 4.281794 2.498741 5.958542 5.976466 8.782417 0.000000 5.802338 8.182251 11.806644 6.135525 5.764089 5.969033 6.527513 2.094413 2.753277 8.503940 7.831287 4.186088 8.033623 3.910937 5.541996 3.188806 9.852552 8.652494 6.958675 8.885364 10.476685 9.969003 5.076719 1.090090 6.822874 8.785680 7.805681 6.396366 3.526642 10.501661 8.392400 6.430203 9.780788 5.042273 10.694061 0.000000 7.096706 9.291876 12.015077 5.796655 6.082694 5.985053 6.608304 2.092375 2.719991 8.864025 7.967651 4.205828 8.611110 3.902171 5.582676 3.218449 10.207732 8.599230 7.742659 9.476105 10.666972 9.970082 5.049570 1.089755 7.814695 9.542027 8.752868 6.545942 3.576819 10.978147 8.145428 7.211872 10.249686 4.982996 10.585106 1.783538 0.000000 6.596259 9.260013 11.406897 6.390420 6.393697 5.205491 6.321527 2.076282 3.312587 8.423153 7.543494 3.952588 8.253228 4.200553 5.107244 2.622081 9.696857 8.111146 7.269115 9.295834 10.103531 9.413433 5.604176 1.087871 7.455945 9.448634 8.592575 6.459331 2.476559 10.464098 7.686546 6.543454 10.126563 5.825112 9.999783 1.781682 1.781077 0.000000 4.901807 2.832613 7.207757 6.202533 4.510854 7.759908 5.791626 8.528316 7.706017 4.657754 5.714050 7.114338 3.404141 6.756916 6.839838 8.258897 5.143372 6.940055 3.865119 2.150141 6.467714 7.283226 5.872609 9.757231 3.390883 1.082460 2.143555 5.053687 9.002903 4.742527 7.782743 4.946988 2.468538 6.235856 8.321728 9.617302 10.357001 10.372026 0.000000 C18H12Cl2F3N3O 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 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4023,-2.521,1.8964;.5365,-4.8689,-.1601;-5.9416,1.5436,.4423;1.3791,1.2169,-2.8911;1.2715,-.6256,-1.6936;.1366,2.9968,1.2858;-.4647,1.5495,-.3694;4.0596,1.9258,.4831;3.899,1.1844,-.6305;-2.5362,.3284,.0532;-1.8627,1.5551,-.1068;1.8816,1.9071,.1305;-1.8029,-.9649,.0367;2.5872,1.1604,-.8559;.4585,2.2,.3941;2.8886,2.3763,.9651;-3.9258,.3389,.2188;-2.5664,2.7594,-.0698;-.7059,-1.1643,.8808;-2.1804,-1.9915,-.8354;-4.5891,1.5506,.2598;-3.9433,2.768,.1284;2.1293,.4091,-2.0544;5.3926,2.1453,1.0341;.0163,-2.3504,.8334;-1.4646,-3.182,-.8789;-.3581,-3.3642,-.0531;-.1394,.7784,-.9349;2.8328,2.9836,1.8535;-4.4764,-.5853,.3413;-2.0347,3.6904,-.213;-.4019,-.3909,1.5737;-3.0255,-1.8544,-1.4988;2.9512,-.0168,-2.6262;-4.5051,3.6927,.1621;5.8259,1.1917,1.3361;6.0245,2.6161,.2813;5.3021,2.799,1.899;-1.7537,-3.9691,-1.5635; 0.1765583 0.1424445 0.0943524 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= 682 RedAO= T EigKep= 1.18D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 9.01D-07 NBFU= 677 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= 697 697 697 697 697 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2153.00200162267 -2153.00200162 1 2.146113663237e+03 -1.068731783239e+04 3.581139208359e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605004662 LenY= 6604501272 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12078 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 6.01D-14 1.00D-09 XBig12= 3.63D+02 8.34D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 6.01D-14 1.00D-09 XBig12= 6.61D+01 1.34D+00. 117 vectors produced by pass 2 Test12= 6.01D-14 1.00D-09 XBig12= 6.84D-01 8.41D-02. 117 vectors produced by pass 3 Test12= 6.01D-14 1.00D-09 XBig12= 3.08D-03 5.88D-03. 117 vectors produced by pass 4 Test12= 6.01D-14 1.00D-09 XBig12= 9.58D-06 2.81D-04. 113 vectors produced by pass 5 Test12= 6.01D-14 1.00D-09 XBig12= 2.28D-08 1.21D-05. 65 vectors produced by pass 6 Test12= 6.01D-14 1.00D-09 XBig12= 4.07D-11 4.27D-07. 3 vectors produced by pass 7 Test12= 6.01D-14 1.00D-09 XBig12= 6.48D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 766 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 381.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.898 -41.456 402.902 36.787 43.429 287.368 473.053 -41.561 426.810 39.348 49.179 318.120 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT180497.800S 2022-09-15T16:30:35.000 -101.56775 -101.56733 -24.70364 -24.70228 -24.69799 -19.10893 -14.41634 -14.35883 -14.35868 -10.35157 -10.30217 -10.26708 -10.25622 -10.25563 -10.23193 -10.22994 -10.22763 -10.20898 -10.20847 -10.20709 -10.20093 -10.19839 -10.19745 -10.19234 -10.19108 -10.19083 -10.18932 -9.48233 -9.48202 -7.24699 -7.24668 -7.23724 -7.23690 -7.23668 -7.23636 -1.26749 -1.23397 -1.21011 -1.08150 -1.05893 -0.95630 -0.92492 -0.88036 -0.87430 -0.86881 -0.85199 -0.81942 -0.79051 -0.76726 -0.75866 -0.75677 -0.73578 -0.70505 -0.66303 -0.65342 -0.63783 -0.62530 -0.60584 -0.60187 -0.59521 -0.57622 -0.56200 -0.55699 -0.55099 -0.54055 -0.51965 -0.51238 -0.50703 -0.49536 -0.49429 -0.48662 -0.47858 -0.47772 -0.45484 -0.45204 -0.44856 -0.44699 -0.44532 -0.43719 -0.43642 -0.43236 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1.91713 1.92027 1.92960 1.93740 1.94255 1.94330 1.95254 1.96233 1.96870 1.97605 1.97795 1.99151 2.00263 2.00723 2.01273 2.02556 2.03122 2.04967 2.05270 2.06234 2.07502 2.07991 2.08473 2.09780 2.10879 2.11496 2.12430 2.13293 2.16674 2.17256 2.18875 2.19673 2.20106 2.22574 2.23258 2.24964 2.27373 2.28030 2.28407 2.31285 2.31971 2.32993 2.34096 2.35992 2.37725 2.38336 2.39383 2.40895 2.42616 2.44235 2.44869 2.45806 2.47505 2.48609 2.49594 2.51088 2.51777 2.53588 2.54758 2.55815 2.57359 2.58086 2.58973 2.59626 2.62855 2.63982 2.64627 2.66023 2.68457 2.69469 2.70501 2.71408 2.72264 2.72866 2.73170 2.73726 2.74083 2.75121 2.75896 2.77270 2.78034 2.78773 2.79686 2.80377 2.81148 2.82485 2.83055 2.84083 2.84261 2.85404 2.86055 2.87404 2.88287 2.89689 2.91542 2.92703 2.93388 2.93586 2.95768 2.96608 2.98354 2.99861 3.01678 3.01992 3.03303 3.04052 3.06017 3.06704 3.08698 3.10454 3.11438 3.13454 3.15939 3.16705 3.19034 3.20897 3.22211 3.24271 3.25610 3.29887 3.33663 3.35685 3.36407 3.37119 3.38947 3.41777 3.43403 3.45243 3.48379 3.53724 3.54820 3.57617 3.61366 3.63452 3.68253 3.68637 3.69372 3.72456 3.73210 3.75365 3.77138 3.77397 3.78087 3.81214 3.82551 3.83125 3.84663 3.85012 3.86173 3.88223 3.90310 3.93803 3.96197 3.96720 4.00589 4.00912 4.04572 4.07261 4.08278 4.09186 4.11225 4.13775 4.14552 4.19279 4.21980 4.30158 4.37857 4.42427 4.61273 4.77978 4.82767 4.85153 4.85415 4.88059 4.92099 4.98727 5.09976 5.12133 5.28219 5.43688 5.79621 6.32633 6.38484 6.40635 6.42137 6.43967 6.47369 6.58805 6.70137 6.72546 9.77625 9.81445 23.49953 23.64676 23.69190 23.77017 23.87841 23.91171 23.91799 23.91964 23.93291 23.95394 23.95663 24.01160 24.04655 24.07415 24.09228 24.10634 24.15368 24.18024 25.84975 25.96121 26.12659 26.21473 26.61802 26.84886 35.50721 35.57560 35.65940 50.04082 66.77581 66.79124 66.84730 215.76977 215.81319 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O N N N 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 0.340729 0.480692 -0.212452 -0.119203 -0.051857 -0.462750 0.117417 0.082769 -0.112858 1.138851 -0.866718 0.999358 0.681636 -0.774354 -0.550141 0.007891 -0.742976 0.103988 -1.080264 -0.503572 -0.202693 0.055430 -0.234347 -0.287479 0.114424 -0.746866 0.396819 0.282607 0.190590 0.178931 0.180780 0.190210 0.174336 0.261554 0.180981 0.204256 0.202169 0.188137 0.193976 -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 Cl Cl F F F O N N N C C C C C C C C C C C C C C C C C C 0.340729 0.480692 -0.212452 -0.119203 -0.051857 -0.462750 0.400024 0.082769 -0.112858 1.138851 -0.866718 0.999358 0.681636 -0.774354 -0.550141 0.198481 -0.564046 0.284768 -0.890053 -0.329236 -0.202693 0.236410 0.027206 0.307083 0.114424 -0.552890 0.396819 0.00000 1.75199424e+00 2.90348461e-01 -3.63720175e-01 4.52897874e+02 -4.14563651e+01 4.02901930e+02 3.67870448e+01 4.34292560e+01 2.87367916e+02 -6.7155 -0.0017 0.0011 0.0016 5.2224 9.2556 14.1447 22.8637 25.6312 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0929 21.8534 25.2597 32.7737 46.2341 56.3243 61.5143 64.2422 88.2132 108.8092 122.0549 131.4029 155.7616 178.6395 180.7026 200.7991 219.6582 238.0003 243.1966 246.5209 259.5661 335.5864 347.3210 365.6143 385.4450 399.6867 418.2168 440.4857 442.7354 455.5203 476.5184 488.6522 520.5803 526.9840 538.5261 558.2303 574.3239 603.0256 626.5778 627.9000 671.4342 688.4167 708.4057 721.2635 726.3695 747.9181 768.9702 774.7965 795.0522 831.6169 833.9979 843.2180 878.7778 892.8129 913.7275 923.4099 925.9869 944.3425 972.2348 980.1984 1019.9168 1033.4172 1058.6452 1060.6574 1095.0255 1130.3963 1146.5811 1149.4368 1150.8276 1172.4405 1184.5982 1190.7865 1234.3493 1268.3471 1280.0550 1294.6164 1301.3708 1314.2233 1320.5422 1329.9639 1349.7215 1363.9819 1400.3320 1423.5337 1442.3914 1449.3067 1464.2558 1474.0119 1494.9163 1501.6999 1514.4483 1520.2152 1546.2693 1567.7355 1583.9839 1615.5546 1625.1762 1635.3484 1656.4884 3067.5251 3142.4247 3152.5814 3172.5615 3192.2839 3202.8223 3203.9538 3206.5739 3208.4545 3216.3228 3275.9212 3607.6421 6.7744 12.8775 10.9850 8.7469 9.9717 5.2291 2.5686 1.9009 6.6235 8.4456 5.5472 5.9922 7.9721 7.2165 5.4047 22.5831 7.1820 5.3233 6.1005 8.2984 8.1009 7.0486 8.3780 8.3980 7.3401 5.5301 5.6139 5.3235 6.8310 3.7074 4.5606 5.3900 4.8362 4.1840 5.1402 1.6796 7.2561 4.1941 4.3756 4.4056 7.1334 7.4628 5.0584 4.2064 9.3600 3.5350 6.8867 5.2664 6.6187 1.5103 2.5133 1.9190 1.5781 1.5423 4.9379 4.6700 1.6221 9.0879 1.3810 1.3482 6.7969 5.9835 4.6163 3.6945 1.5411 1.9078 1.9921 2.2066 1.3311 1.4744 2.0780 2.2921 3.0458 2.7777 2.1103 1.5922 4.8845 3.4138 3.3562 4.2506 1.1228 1.9405 2.8742 3.4773 3.3557 1.6962 1.0374 1.4599 2.4440 3.3272 2.9764 2.4104 2.7899 4.5777 6.6966 7.4729 5.8302 4.0483 5.9252 1.0327 1.1072 1.0908 1.1053 1.0898 1.0913 1.0920 1.0924 1.0952 1.0961 1.1005 1.0768 0.0008 0.0036 0.0041 0.0055 0.0126 0.0098 0.0057 0.0046 0.0304 0.0589 0.0487 0.0610 0.1140 0.1357 0.1040 0.5365 0.2042 0.1777 0.2126 0.2971 0.3216 0.4677 0.5955 0.6614 0.6425 0.5205 0.5785 0.6086 0.7889 0.4532 0.6101 0.7583 0.7722 0.6846 0.8783 0.3084 1.4102 0.8986 1.0121 1.0234 1.8948 2.0838 1.4956 1.2893 2.9097 1.1651 2.3993 1.8627 2.4650 0.6154 1.0300 0.8039 0.7180 0.7243 2.4290 2.3462 0.8195 4.7750 0.7691 0.7632 4.1657 3.7649 3.0482 2.4488 1.0888 1.4363 1.5430 1.7177 1.0387 1.1942 1.7181 1.9149 2.7342 2.6328 2.0373 1.5723 4.8739 3.4739 3.4483 4.4297 1.2051 2.1270 3.3207 4.1517 4.1134 2.0992 1.3105 1.8689 3.2180 4.4207 4.0220 3.2821 3.9302 6.6289 9.8994 11.4916 9.0726 6.3789 9.5792 5.7251 6.4418 6.3876 6.5545 6.5433 6.5959 6.6045 6.6176 6.6425 6.6804 6.9586 8.2574 6.2265 4.3020 0.7038 7.3382 0.9048 1.9990 0.1291 0.1904 3.0027 4.7042 1.8701 2.7760 3.3744 5.4500 4.2023 1.1021 4.2320 12.1564 21.2639 0.9527 3.8019 4.5492 15.7139 28.3835 2.3960 1.3236 2.5644 9.3277 4.0465 9.6682 26.7896 12.1649 12.1246 77.6525 50.3894 104.7522 12.1661 12.9616 16.0052 3.7163 8.9125 10.1580 2.9288 14.6492 3.5213 10.4119 48.1178 53.5530 91.9916 67.0093 86.7953 34.2726 8.6764 50.5031 22.8448 63.6214 11.4996 383.5075 1.7126 0.5714 146.5554 73.2193 60.8377 13.6665 66.5948 135.6758 39.1600 79.2360 2.9247 41.5470 196.1127 184.8389 5.9721 103.8013 80.8090 14.6081 4.9374 13.4199 48.3625 213.2648 8.1041 11.2522 69.6978 12.8603 91.3179 7.5592 23.8839 85.9108 237.1388 134.3572 135.3719 51.7719 577.4109 425.2251 28.9929 213.9570 8.5704 368.2381 58.8468 32.2070 9.7805 11.4674 4.0031 1.9160 3.0158 1.4488 0.1254 0.4272 0.1495 11.6886 196.1604 -0.06 -0.10 -0.01 -0.10 -0.07 -0.03 0.02 0.03 -0.02 -0.02 -0.14 0.05 0.12 -0.07 0.17 0.01 -0.07 0.09 0.03 -0.01 0.03 0.04 0.21 -0.07 0.05 0.14 -0.03 0.01 -0.00 -0.01 0.02 -0.01 0.02 0.03 0.04 0.01 -0.01 -0.01 -0.02 0.04 0.05 0.02 0.02 -0.02 0.05 0.03 0.15 -0.04 0.01 0.01 -0.03 0.04 -0.00 0.03 -0.02 -0.04 -0.02 -0.03 0.00 -0.03 0.02 0.02 -0.01 0.03 0.01 0.02 0.05 -0.05 0.08 0.05 0.34 -0.14 -0.05 -0.06 -0.02 -0.05 -0.01 -0.04 -0.06 -0.05 -0.03 0.03 0.03 -0.02 0.02 0.19 -0.07 -0.00 0.01 -0.05 0.05 -0.00 0.05 -0.00 -0.05 -0.02 -0.02 0.03 -0.04 0.05 -0.03 0.08 0.04 0.02 0.03 0.16 0.39 -0.16 -0.04 0.40 -0.18 0.03 0.34 -0.14 -0.07 -0.00 -0.04 -0.06 0.11 0.08 0.22 0.21 -0.14 -0.03 0.06 0.03 -0.10 -0.28 0.05 -0.01 -0.21 0.16 -0.00 -0.22 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Gaussian 16 15-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C18H12Cl2F3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bixafen CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 19 19 19 16 14 14 14 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 1 1 0 2 2 2 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 709 A 682 A 682 1102 709 105 105 2807.0961073794 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0463610919 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.239094 0.000000 8.518664 9.135011 0.000000 6.073929 6.723511 8.050470 0.000000 4.061737 4.571425 7.829138 2.200072 0.000000 5.693994 8.007572 6.306160 4.707266 4.825605 0.000000 5.018821 6.499450 5.536722 3.141516 3.082013 2.279436 0.000000 5.369620 7.680791 10.008528 4.367226 4.361273 4.145019 4.619202 0.000000 5.133152 6.940576 9.905420 3.385509 3.363083 4.594862 4.386727 1.347358 0.000000 5.198890 6.041461 3.636549 4.978730 4.296495 3.972905 2.441528 6.800078 6.527845 0.000000 5.593529 6.857604 4.115704 4.286645 4.134717 2.831141 1.422459 5.963104 5.797322 1.408546 0.000000 4.791260 6.914331 7.837791 3.139825 3.180162 2.359533 2.425386 2.206442 2.274051 4.692024 3.768246 0.000000 4.019148 4.555547 4.856493 4.843228 3.544109 4.584487 2.877163 6.551656 6.130001 1.486814 2.524756 4.672513 0.000000 4.746802 6.406468 8.635507 2.367438 2.371189 3.736938 3.114802 2.132268 1.331285 5.269546 4.529706 1.424162 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4.044558 2.714180 6.642285 5.611204 3.832128 6.740030 4.862805 7.645998 6.920711 3.786824 4.816053 6.173677 2.422446 5.939214 5.855291 7.297001 4.433918 6.096606 2.782673 1.389758 5.784164 6.523856 5.214807 8.891684 2.411801 0.000000 2.758685 1.753900 7.450242 5.662001 3.584233 6.519168 4.925001 6.912821 6.256718 4.288389 5.144445 5.730234 2.802120 5.458132 5.641475 6.673170 5.149307 6.509568 2.415011 2.411779 6.492594 7.105583 4.942697 8.037890 1.397754 1.392673 0.000000 4.612900 5.740142 6.012267 2.514930 2.130091 3.151052 1.010083 4.578047 4.070195 2.631255 2.063631 2.548163 2.598095 2.754360 2.035819 3.915659 3.982605 3.250082 2.718745 3.442075 4.671588 4.422511 2.556739 6.029001 3.597292 4.176586 4.240982 0.000000 5.687638 8.425600 9.003064 5.267454 5.295833 2.755370 4.227446 2.121797 3.247163 6.254443 5.285036 2.243403 6.354672 3.274957 2.895096 1.077602 7.439499 5.735966 5.538419 7.557406 7.725221 6.995600 4.732328 2.815479 6.117628 7.996812 7.356041 4.633820 0.000000 6.381544 6.612841 2.586328 6.926905 6.097534 5.916351 4.599571 8.898754 8.615302 2.163773 3.407814 6.832242 2.717394 7.373905 5.666820 7.962642 1.082708 3.873461 3.852636 2.938290 2.140365 3.402026 7.096710 10.263215 4.852001 4.159622 4.983723 4.722001 8.273337 0.000000 7.405692 8.937341 4.505798 4.994376 5.634738 2.728008 2.659456 6.382653 6.454684 3.409631 2.144884 4.316861 4.667753 5.308080 2.967445 5.230105 3.872379 1.081691 5.150777 5.717775 3.365687 2.147160 5.612181 7.688151 6.464767 6.928082 7.252806 3.548663 5.335051 4.954856 0.000000 2.810100 4.892806 5.975785 5.068678 3.678385 3.442356 2.746782 5.144089 5.083155 2.717466 2.957190 3.546561 2.157502 4.152651 2.973956 4.342339 3.845317 4.160607 1.081987 3.395368 4.798792 4.960735 4.495617 6.348296 2.136020 3.864568 3.389461 2.780130 4.682878 4.261190 4.745058 0.000000 5.619329 4.854568 4.880352 5.547240 4.473495 6.425550 4.406858 8.271409 7.611696 2.722633 3.861907 6.393949 2.154878 6.403514 5.670911 7.677707 2.927720 4.851801 3.393987 1.083115 4.139040 4.985644 5.657269 9.658091 3.864934 2.140794 3.388834 3.947059 8.304492 2.664864 5.777556 4.297117 0.000000 5.396651 5.954460 9.535811 2.015881 2.015384 5.683965 4.383456 3.830090 2.514791 6.116364 5.656075 3.527637 5.530915 2.156895 4.499993 4.316030 7.450769 6.684756 5.195178 5.782700 8.224490 7.929469 1.088003 4.902336 5.101801 5.707077 5.364445 3.611731 5.392971 8.018569 6.665239 5.387246 6.353649 0.000000 8.747273 9.940945 2.600110 7.076356 7.447117 4.826196 4.604400 8.750901 8.806171 3.899571 3.409395 6.631655 5.386133 7.599282 5.188328 7.552813 3.403857 2.164094 6.208117 6.221688 2.145983 1.082503 7.727252 10.055832 7.577106 7.588764 8.187938 5.362436 7.563633 4.281794 2.498741 5.958542 5.976466 8.782417 0.000000 5.802338 8.182251 11.806644 6.135525 5.764089 5.969033 6.527513 2.094413 2.753277 8.503940 7.831287 4.186088 8.033623 3.910937 5.541996 3.188806 9.852552 8.652494 6.958675 8.885364 10.476685 9.969003 5.076719 1.090090 6.822874 8.785680 7.805681 6.396366 3.526642 10.501661 8.392400 6.430203 9.780788 5.042273 10.694061 0.000000 7.096706 9.291876 12.015077 5.796655 6.082694 5.985053 6.608304 2.092375 2.719991 8.864025 7.967651 4.205828 8.611110 3.902171 5.582676 3.218449 10.207732 8.599230 7.742659 9.476105 10.666972 9.970082 5.049570 1.089755 7.814695 9.542027 8.752868 6.545942 3.576819 10.978147 8.145428 7.211872 10.249686 4.982996 10.585106 1.783538 0.000000 6.596259 9.260013 11.406897 6.390420 6.393697 5.205491 6.321527 2.076282 3.312587 8.423153 7.543494 3.952588 8.253228 4.200553 5.107244 2.622081 9.696857 8.111146 7.269115 9.295834 10.103531 9.413433 5.604176 1.087871 7.455945 9.448634 8.592575 6.459331 2.476559 10.464098 7.686546 6.543454 10.126563 5.825112 9.999783 1.781682 1.781077 0.000000 4.901807 2.832613 7.207757 6.202533 4.510854 7.759908 5.791626 8.528316 7.706017 4.657754 5.714050 7.114338 3.404141 6.756916 6.839838 8.258897 5.143372 6.940055 3.865119 2.150141 6.467714 7.283226 5.872609 9.757231 3.390883 1.082460 2.143555 5.053687 9.002903 4.742527 7.782743 4.946988 2.468538 6.235856 8.321728 9.617302 10.357001 10.372026 0.000000 C18H12Cl2F3N3O 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 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4023,-2.521,1.8964;.5365,-4.8689,-.1601;-5.9416,1.5436,.4423;1.3791,1.2169,-2.8911;1.2715,-.6256,-1.6936;.1366,2.9968,1.2858;-.4647,1.5495,-.3694;4.0596,1.9258,.4831;3.899,1.1844,-.6305;-2.5362,.3284,.0532;-1.8627,1.5551,-.1068;1.8816,1.9071,.1305;-1.8029,-.9649,.0367;2.5872,1.1604,-.8559;.4585,2.2,.3941;2.8886,2.3763,.9651;-3.9258,.3389,.2188;-2.5664,2.7594,-.0698;-.7059,-1.1643,.8808;-2.1804,-1.9915,-.8354;-4.5891,1.5506,.2598;-3.9433,2.768,.1284;2.1293,.4091,-2.0544;5.3926,2.1453,1.0341;.0163,-2.3504,.8334;-1.4646,-3.182,-.8789;-.3581,-3.3642,-.0531;-.1394,.7784,-.9349;2.8328,2.9836,1.8535;-4.4764,-.5853,.3413;-2.0347,3.6904,-.213;-.4019,-.3909,1.5737;-3.0255,-1.8544,-1.4988;2.9512,-.0168,-2.6262;-4.5051,3.6927,.1621;5.8259,1.1917,1.3361;6.0245,2.6161,.2813;5.3021,2.799,1.899;-1.7537,-3.9691,-1.5635; 0.1765583 0.1424445 0.0943524 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= 682 RedAO= T EigKep= 1.18D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 9.01D-07 NBFU= 677 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= 697 697 697 697 697 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2153.00200162258 -2153.00200162 1 2.146113664017e+03 -1.068731783192e+04 3.581139207110e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605004662 LenY= 6604501272 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. PT1610.800S 2022-09-15T16:32:22.000 -101.56775 -101.56733 -24.70364 -24.70228 -24.69799 -19.10893 -14.41634 -14.35883 -14.35868 -10.35157 -10.30217 -10.26708 -10.25622 -10.25563 -10.23193 -10.22994 -10.22763 -10.20898 -10.20847 -10.20709 -10.20093 -10.19839 -10.19745 -10.19234 -10.19108 -10.19083 -10.18932 -9.48233 -9.48202 -7.24699 -7.24668 -7.23724 -7.23690 -7.23668 -7.23636 -1.26749 -1.23397 -1.21011 -1.08150 -1.05893 -0.95630 -0.92492 -0.88036 -0.87430 -0.86881 -0.85199 -0.81942 -0.79051 -0.76726 -0.75866 -0.75677 -0.73578 -0.70505 -0.66303 -0.65342 -0.63783 -0.62530 -0.60584 -0.60187 -0.59521 -0.57622 -0.56200 -0.55699 -0.55099 -0.54055 -0.51965 -0.51238 -0.50703 -0.49536 -0.49429 -0.48662 -0.47858 -0.47772 -0.45484 -0.45204 -0.44856 -0.44699 -0.44532 -0.43719 -0.43642 -0.43236 -0.42829 -0.42274 -0.41660 -0.41431 -0.40877 -0.40157 -0.39638 -0.38742 -0.37491 -0.36923 -0.36401 -0.35861 -0.34617 -0.33914 -0.33497 -0.31992 -0.30846 -0.29084 -0.28523 -0.28133 -0.27483 -0.26753 -0.25611 -0.23958 -0.05729 -0.04542 -0.03466 -0.02321 -0.01958 -0.01704 -0.00581 0.00103 0.01204 0.01577 0.02233 0.02552 0.02676 0.03223 0.03613 0.04025 0.04451 0.04570 0.04917 0.05203 0.05817 0.06042 0.06235 0.06532 0.06911 0.07276 0.07634 0.07815 0.07994 0.08510 0.09073 0.09426 0.09702 0.10137 0.10402 0.10785 0.10934 0.11172 0.11378 0.11831 0.12225 0.12562 0.12937 0.13164 0.13465 0.13787 0.13984 0.14171 0.14524 0.14704 0.15028 0.15256 0.15659 0.15833 0.16444 0.16519 0.16899 0.17139 0.17240 0.17503 0.17835 0.18057 0.18277 0.18420 0.18724 0.18991 0.19201 0.19386 0.19574 0.19952 0.20220 0.20492 0.20523 0.21034 0.21410 0.21657 0.21942 0.22132 0.22404 0.22595 0.23016 0.23193 0.23555 0.23660 0.24087 0.24182 0.24367 0.24732 0.24876 0.25189 0.25571 0.25832 0.26020 0.26312 0.26428 0.26732 0.26971 0.27235 0.27291 0.27808 0.28033 0.28309 0.29179 0.29373 0.29668 0.29879 0.30364 0.30507 0.30718 0.31084 0.31369 0.32070 0.32375 0.32516 0.32699 0.33017 0.33120 0.33732 0.34166 0.34498 0.34845 0.35284 0.35660 0.36101 0.36520 0.37038 0.37181 0.37544 0.38064 0.38591 0.38772 0.39765 0.40069 0.40367 0.40576 0.41477 0.41616 0.41979 0.43502 0.43697 0.44858 0.45357 0.45575 0.45984 0.46237 0.46367 0.46914 0.47959 0.48321 0.48676 0.49120 0.49549 0.50612 0.50733 0.51184 0.52062 0.52273 0.53030 0.53401 0.54255 0.54829 0.55692 0.56600 0.57039 0.57963 0.58656 0.58848 0.59342 0.60386 0.60896 0.61037 0.61325 0.61809 0.62233 0.62523 0.63123 0.63640 0.64064 0.64466 0.64789 0.65748 0.66330 0.66958 0.67277 0.67331 0.67976 0.68183 0.68702 0.69096 0.69187 0.69513 0.70438 0.70852 0.71571 0.72434 0.72812 0.73297 0.73552 0.74163 0.74339 0.75027 0.75485 0.76059 0.76913 0.77785 0.78304 0.78806 0.79999 0.80926 0.81372 0.82169 0.82746 0.83235 0.84269 0.84922 0.85734 0.85979 0.86205 0.86635 0.87175 0.87809 0.88350 0.88967 0.89241 0.89690 0.90099 0.90548 0.91282 0.91711 0.92266 0.92596 0.93062 0.93261 0.93720 0.94410 0.94680 0.95409 0.96483 0.96908 0.97296 0.98083 0.99013 0.99659 1.00143 1.00353 1.01080 1.01288 1.01974 1.02877 1.04203 1.04505 1.05562 1.05999 1.06499 1.07350 1.08778 1.09840 1.10452 1.10678 1.11630 1.13390 1.13857 1.14710 1.15642 1.16431 1.18344 1.18604 1.19682 1.20474 1.21667 1.22237 1.24170 1.25185 1.26538 1.26801 1.28136 1.29010 1.30287 1.30545 1.31572 1.32578 1.34052 1.35588 1.36079 1.37157 1.38103 1.40074 1.41094 1.42777 1.43320 1.43733 1.44466 1.46248 1.46332 1.47377 1.48213 1.49929 1.50358 1.50705 1.51343 1.52222 1.52654 1.52892 1.54203 1.54575 1.54744 1.55368 1.55655 1.56272 1.56939 1.57885 1.58309 1.58936 1.59321 1.60691 1.61086 1.61588 1.63000 1.63532 1.64241 1.64780 1.66339 1.66481 1.67233 1.69465 1.70176 1.71420 1.71978 1.72870 1.73862 1.74884 1.75331 1.76071 1.77399 1.77941 1.79571 1.80066 1.82085 1.83073 1.83741 1.84378 1.86004 1.86320 1.88353 1.89384 1.90175 1.90566 1.91713 1.92027 1.92960 1.93740 1.94255 1.94330 1.95254 1.96233 1.96870 1.97605 1.97795 1.99151 2.00263 2.00723 2.01273 2.02556 2.03122 2.04967 2.05270 2.06234 2.07502 2.07991 2.08473 2.09780 2.10879 2.11496 2.12430 2.13293 2.16674 2.17256 2.18875 2.19673 2.20106 2.22574 2.23258 2.24964 2.27373 2.28030 2.28407 2.31285 2.31971 2.32993 2.34096 2.35992 2.37725 2.38336 2.39383 2.40895 2.42616 2.44235 2.44869 2.45806 2.47505 2.48609 2.49594 2.51088 2.51777 2.53588 2.54758 2.55815 2.57359 2.58086 2.58973 2.59626 2.62855 2.63982 2.64627 2.66023 2.68457 2.69469 2.70501 2.71408 2.72264 2.72866 2.73170 2.73726 2.74083 2.75121 2.75896 2.77270 2.78034 2.78773 2.79686 2.80377 2.81148 2.82485 2.83055 2.84083 2.84261 2.85404 2.86055 2.87404 2.88287 2.89689 2.91542 2.92703 2.93388 2.93586 2.95768 2.96608 2.98354 2.99861 3.01678 3.01992 3.03303 3.04052 3.06017 3.06704 3.08698 3.10454 3.11438 3.13454 3.15939 3.16705 3.19034 3.20897 3.22211 3.24271 3.25610 3.29887 3.33663 3.35685 3.36407 3.37119 3.38947 3.41777 3.43403 3.45243 3.48379 3.53724 3.54820 3.57617 3.61366 3.63452 3.68253 3.68637 3.69372 3.72456 3.73210 3.75365 3.77138 3.77397 3.78087 3.81214 3.82551 3.83125 3.84663 3.85012 3.86173 3.88223 3.90310 3.93803 3.96197 3.96720 4.00589 4.00912 4.04572 4.07261 4.08278 4.09186 4.11225 4.13775 4.14552 4.19279 4.21980 4.30158 4.37857 4.42427 4.61273 4.77978 4.82767 4.85153 4.85415 4.88059 4.92099 4.98727 5.09976 5.12133 5.28219 5.43688 5.79621 6.32633 6.38484 6.40635 6.42137 6.43967 6.47369 6.58805 6.70137 6.72546 9.77625 9.81445 23.49953 23.64676 23.69190 23.77017 23.87841 23.91171 23.91799 23.91964 23.93291 23.95394 23.95663 24.01160 24.04655 24.07415 24.09228 24.10634 24.15368 24.18024 25.84975 25.96121 26.12659 26.21473 26.61802 26.84886 35.50721 35.57560 35.65940 50.04082 66.77581 66.79124 66.84730 215.76977 215.81319 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O N N N 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 0.340729 0.480692 -0.212452 -0.119203 -0.051857 -0.462750 0.117417 0.082769 -0.112858 1.138851 -0.866718 0.999358 0.681636 -0.774354 -0.550141 0.007891 -0.742976 0.103988 -1.080264 -0.503572 -0.202693 0.055430 -0.234347 -0.287479 0.114424 -0.746866 0.396819 0.282607 0.190590 0.178931 0.180780 0.190210 0.174336 0.261554 0.180981 0.204256 0.202169 0.188137 0.193976 -0.00000 4.4531 0.7380 -0.9245 4.6076 -143.5688 -174.3187 -170.2742 23.9806 16.1504 6.2122 19.1518 -11.5981 -7.5537 23.9806 16.1504 6.2122 267.7512 42.4306 -15.6024 3.9846 61.8049 31.7787 29.2657 -15.0225 -32.4224 30.4442 -7247.8269 -5894.5226 -1332.1597 576.5818 364.3003 -4.0610 29.6161 -8.3878 41.2958 -1860.1499 -1352.4400 -1221.8146 154.3365 110.1571 49.0358 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-15T00:00:00.000 0 Wavefunction bixafen CONF12water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2153.0020016 RMSD=6.469e-09 Dipole=-1.751359,0.2070101,-0.4194837 Quadrupole=22.7385533,-16.254944,-6.4836094,9.4027248,-11.6868638,-1.0278869 PG=C01 [X(C18H12Cl2F3N3O1)] 0 -0.9327185942 2.5970892361 1.8476965127 0 0.6103764329 4.654771045 -0.1211945367 0 5.0667099566 -3.2961132912 0.4895119335 0 -1.7694557933 -0.9177700117 -3.0347463347 0 -1.2033131128 0.8030277433 -1.7862862299 0 -1.2021852098 -3.0445734054 1.1261752372 0 -0.1729408872 -1.7877143799 -0.4728213608 0 -4.654076676 -0.9261397011 0.2442101928 0 -4.2596479474 -0.2371988665 -0.844440377 0 2.1378485658 -1.1882110735 0.0389457662 0 1.1607175298 -2.1805242054 -0.1720801113 0 -2.5431306676 -1.4981098889 -0.047584438 0 1.786603912 0.2565164264 0.0364667401 0 -2.9842772255 -0.5692247573 -1.0328754002 0 -1.263859406 -2.1741568212 0.2473895269 0 -3.6676839257 -1.6886115384 0.7462388008 0 3.4653376849 -1.5817960706 0.2424801106 0 1.5071247805 -3.5319591368 -0.1476132848 0 0.7578785768 0.7334867238 0.8550200586 0 2.4593295501 1.1560588354 -0.7972701409 0 3.7707527182 -2.9292605962 0.2696575303 0 2.8218113792 -3.9207607021 0.0882118387 0 -2.2984214983 0.0494246337 -2.1979524921 0 -6.0142548562 -0.7821509132 0.7522144547 0 0.3890970404 2.0726483526 0.8192283679 0 2.0977830651 2.4975902151 -0.8289827252 0 1.0558580502 2.960873057 -0.0294200716 0 -0.2559472043 -0.94694735 -1.0264347569 0 -3.8098765703 -2.3038385323 1.6194531594 0 4.24287185 -0.8459771788 0.4045519786 0 0.7464946797 -4.2790922323 -0.3300652631 0 0.2310191356 0.0605486486 1.5185485424 0 3.2567981677 0.8047478859 -1.4405130678 0 -2.9529199632 0.6942592158 -2.7806799752 0 3.1082408495 -4.9643896564 0.1129122909 0 -6.1805949635 0.2480441438 1.0673744102 0 -6.7248054528 -1.0483634664 -0.0299718275 0 -6.1349055877 -1.4510378071 1.601624631 0 2.6137614181 3.1876616546 -1.4841826044 Gaussian 16 15-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C18H12Cl2F3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9327,2.5971,1.8477;.6104,4.6548,-.1212;5.0667,-3.2961,.4895;-1.7695,-.9178,-3.0347;-1.2033,.803,-1.7863;-1.2022,-3.0446,1.1262;-.1729,-1.7877,-.4728;-4.6541,-.9261,.2442;-4.2596,-.2372,-.8444;2.1378,-1.1882,.0389;1.1607,-2.1805,-.1721;-2.5431,-1.4981,-.0476;1.7866,.2565,.0365;-2.9843,-.5692,-1.0329;-1.2639,-2.1742,.2474;-3.6677,-1.6886,.7462;3.4653,-1.5818,.2425;1.5071,-3.532,-.1476;.7579,.7335,.855;2.4593,1.1561,-.7973;3.7708,-2.9293,.2697;2.8218,-3.9208,.0882;-2.2984,.0494,-2.198;-6.0143,-.7822,.7522;.3891,2.0726,.8192;2.0978,2.4976,-.829;1.0559,2.9609,-.0294;-.2559,-.9469,-1.0264;-3.8099,-2.3038,1.6195;4.2429,-.846,.4046;.7465,-4.2791,-.3301;.231,.0605,1.5185;3.2568,.8047,-1.4405;-2.9529,.6943,-2.7807;3.1082,-4.9644,.1129;-6.1806,.248,1.0674;-6.7248,-1.0484,-.03;-6.1349,-1.451,1.6016;2.6138,3.1877,-1.4842; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bixafen CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 19 19 19 16 14 14 14 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 1 1 0 2 2 2 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 709 A 682 A 682 1102 709 105 105 2807.0961073794 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0463610919 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.239094 0.000000 8.518664 9.135011 0.000000 6.073929 6.723511 8.050470 0.000000 4.061737 4.571425 7.829138 2.200072 0.000000 5.693994 8.007572 6.306160 4.707266 4.825605 0.000000 5.018821 6.499450 5.536722 3.141516 3.082013 2.279436 0.000000 5.369620 7.680791 10.008528 4.367226 4.361273 4.145019 4.619202 0.000000 5.133152 6.940576 9.905420 3.385509 3.363083 4.594862 4.386727 1.347358 0.000000 5.198890 6.041461 3.636549 4.978730 4.296495 3.972905 2.441528 6.800078 6.527845 0.000000 5.593529 6.857604 4.115704 4.286645 4.134717 2.831141 1.422459 5.963104 5.797322 1.408546 0.000000 4.791260 6.914331 7.837791 3.139825 3.180162 2.359533 2.425386 2.206442 2.274051 4.692024 3.768246 0.000000 4.019148 4.555547 4.856493 4.843228 3.544109 4.584487 2.877163 6.551656 6.130001 1.486814 2.524756 4.672513 0.000000 4.746802 6.406468 8.635507 2.367438 2.371189 3.736938 3.114802 2.132268 1.331285 5.269546 4.529706 1.424162 4.958493 0.000000 5.043355 7.091042 6.433779 3.550571 3.605985 1.238424 1.363138 3.612635 3.730770 3.547838 2.460603 1.476680 3.906147 2.678567 0.000000 5.201968 7.700178 8.884796 4.300385 4.323780 2.839308 3.702588 1.344011 2.233222 5.869827 4.939509 1.389628 5.834086 2.210276 2.502594 0.000000 6.275564 6.868612 2.358877 6.211619 5.621350 4.970554 3.713641 8.145844 7.916106 1.399487 2.416942 6.016048 2.497995 6.652020 4.766154 7.151586 0.000000 6.891976 8.235740 3.623838 5.089745 5.368783 3.033223 2.443516 6.701061 6.678075 2.434291 1.395340 4.533334 3.803228 5.452905 3.110950 5.565568 2.791040 0.000000 2.704910 4.043664 5.910778 4.923855 3.290533 4.264870 2.997673 5.693567 5.385719 2.502642 3.115874 4.085509 1.398501 4.389184 3.593192 5.046186 3.614703 4.445298 0.000000 4.536343 4.014560 5.317525 5.214374 3.810215 5.895052 3.962312 7.484703 6.862073 2.509623 3.634562 5.712377 1.398876 5.715327 5.103311 6.929276 3.096608 4.827656 2.409059 0.000000 7.426533 8.225465 1.364706 6.757151 6.549673 5.047478 4.172184 8.659728 8.542584 2.398095 2.751004 6.481818 3.760372 7.273018 5.090972 7.556234 1.381911 2.379364 4.778680 4.421312 0.000000 7.724937 8.858557 2.364486 6.312730 6.483020 4.247072 3.719299 8.054874 8.036513 2.817279 2.419795 5.888147 4.303949 6.797080 4.446197 6.894131 2.430778 1.391108 5.148770 5.166195 1.384372 0.000000 4.972224 5.829515 8.524098 1.384014 1.391635 4.671657 3.296790 3.530580 2.400116 5.120151 4.587208 2.660607 4.660788 1.486785 3.463283 3.682922 6.468192 5.613589 4.373734 5.081609 7.196981 6.870641 0.000000 6.200109 8.614447 11.365597 5.690148 5.665857 5.330517 6.052505 1.459070 2.434117 8.193316 7.368175 3.633315 7.902185 3.523159 4.975820 2.515572 9.526906 8.058678 6.940426 8.829450 10.029422 9.400417 4.816889 0.000000 1.754988 2.756940 7.128280 5.334330 3.307025 5.367714 4.109462 5.895505 5.451057 3.781557 4.434813 4.701025 2.421586 4.667916 4.592888 5.532619 4.811534 5.796240 1.389473 2.781918 6.062732 6.509488 4.518802 7.011226 0.000000 4.044558 2.714180 6.642285 5.611204 3.832128 6.740030 4.862805 7.645998 6.920711 3.786824 4.816053 6.173677 2.422446 5.939214 5.855291 7.297001 4.433918 6.096606 2.782673 1.389758 5.784164 6.523856 5.214807 8.891684 2.411801 0.000000 2.758685 1.753900 7.450242 5.662001 3.584233 6.519168 4.925001 6.912821 6.256718 4.288389 5.144445 5.730234 2.802120 5.458132 5.641475 6.673170 5.149307 6.509568 2.415011 2.411779 6.492594 7.105583 4.942697 8.037890 1.397754 1.392673 0.000000 4.612900 5.740142 6.012267 2.514930 2.130091 3.151052 1.010083 4.578047 4.070195 2.631255 2.063631 2.548163 2.598095 2.754360 2.035819 3.915659 3.982605 3.250082 2.718745 3.442075 4.671588 4.422511 2.556739 6.029001 3.597292 4.176586 4.240982 0.000000 5.687638 8.425600 9.003064 5.267454 5.295833 2.755370 4.227446 2.121797 3.247163 6.254443 5.285036 2.243403 6.354672 3.274957 2.895096 1.077602 7.439499 5.735966 5.538419 7.557406 7.725221 6.995600 4.732328 2.815479 6.117628 7.996812 7.356041 4.633820 0.000000 6.381544 6.612841 2.586328 6.926905 6.097534 5.916351 4.599571 8.898754 8.615302 2.163773 3.407814 6.832242 2.717394 7.373905 5.666820 7.962642 1.082708 3.873461 3.852636 2.938290 2.140365 3.402026 7.096710 10.263215 4.852001 4.159622 4.983723 4.722001 8.273337 0.000000 7.405692 8.937341 4.505798 4.994376 5.634738 2.728008 2.659456 6.382653 6.454684 3.409631 2.144884 4.316861 4.667753 5.308080 2.967445 5.230105 3.872379 1.081691 5.150777 5.717775 3.365687 2.147160 5.612181 7.688151 6.464767 6.928082 7.252806 3.548663 5.335051 4.954856 0.000000 2.810100 4.892806 5.975785 5.068678 3.678385 3.442356 2.746782 5.144089 5.083155 2.717466 2.957190 3.546561 2.157502 4.152651 2.973956 4.342339 3.845317 4.160607 1.081987 3.395368 4.798792 4.960735 4.495617 6.348296 2.136020 3.864568 3.389461 2.780130 4.682878 4.261190 4.745058 0.000000 5.619329 4.854568 4.880352 5.547240 4.473495 6.425550 4.406858 8.271409 7.611696 2.722633 3.861907 6.393949 2.154878 6.403514 5.670911 7.677707 2.927720 4.851801 3.393987 1.083115 4.139040 4.985644 5.657269 9.658091 3.864934 2.140794 3.388834 3.947059 8.304492 2.664864 5.777556 4.297117 0.000000 5.396651 5.954460 9.535811 2.015881 2.015384 5.683965 4.383456 3.830090 2.514791 6.116364 5.656075 3.527637 5.530915 2.156895 4.499993 4.316030 7.450769 6.684756 5.195178 5.782700 8.224490 7.929469 1.088003 4.902336 5.101801 5.707077 5.364445 3.611731 5.392971 8.018569 6.665239 5.387246 6.353649 0.000000 8.747273 9.940945 2.600110 7.076356 7.447117 4.826196 4.604400 8.750901 8.806171 3.899571 3.409395 6.631655 5.386133 7.599282 5.188328 7.552813 3.403857 2.164094 6.208117 6.221688 2.145983 1.082503 7.727252 10.055832 7.577106 7.588764 8.187938 5.362436 7.563633 4.281794 2.498741 5.958542 5.976466 8.782417 0.000000 5.802338 8.182251 11.806644 6.135525 5.764089 5.969033 6.527513 2.094413 2.753277 8.503940 7.831287 4.186088 8.033623 3.910937 5.541996 3.188806 9.852552 8.652494 6.958675 8.885364 10.476685 9.969003 5.076719 1.090090 6.822874 8.785680 7.805681 6.396366 3.526642 10.501661 8.392400 6.430203 9.780788 5.042273 10.694061 0.000000 7.096706 9.291876 12.015077 5.796655 6.082694 5.985053 6.608304 2.092375 2.719991 8.864025 7.967651 4.205828 8.611110 3.902171 5.582676 3.218449 10.207732 8.599230 7.742659 9.476105 10.666972 9.970082 5.049570 1.089755 7.814695 9.542027 8.752868 6.545942 3.576819 10.978147 8.145428 7.211872 10.249686 4.982996 10.585106 1.783538 0.000000 6.596259 9.260013 11.406897 6.390420 6.393697 5.205491 6.321527 2.076282 3.312587 8.423153 7.543494 3.952588 8.253228 4.200553 5.107244 2.622081 9.696857 8.111146 7.269115 9.295834 10.103531 9.413433 5.604176 1.087871 7.455945 9.448634 8.592575 6.459331 2.476559 10.464098 7.686546 6.543454 10.126563 5.825112 9.999783 1.781682 1.781077 0.000000 4.901807 2.832613 7.207757 6.202533 4.510854 7.759908 5.791626 8.528316 7.706017 4.657754 5.714050 7.114338 3.404141 6.756916 6.839838 8.258897 5.143372 6.940055 3.865119 2.150141 6.467714 7.283226 5.872609 9.757231 3.390883 1.082460 2.143555 5.053687 9.002903 4.742527 7.782743 4.946988 2.468538 6.235856 8.321728 9.617302 10.357001 10.372026 0.000000 C18H12Cl2F3N3O 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 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4023,-2.521,1.8964;.5365,-4.8689,-.1601;-5.9416,1.5436,.4423;1.3791,1.2169,-2.8911;1.2715,-.6256,-1.6936;.1366,2.9968,1.2858;-.4647,1.5495,-.3694;4.0596,1.9258,.4831;3.899,1.1844,-.6305;-2.5362,.3284,.0532;-1.8627,1.5551,-.1068;1.8816,1.9071,.1305;-1.8029,-.9649,.0367;2.5872,1.1604,-.8559;.4585,2.2,.3941;2.8886,2.3763,.9651;-3.9258,.3389,.2188;-2.5664,2.7594,-.0698;-.7059,-1.1643,.8808;-2.1804,-1.9915,-.8354;-4.5891,1.5506,.2598;-3.9433,2.768,.1284;2.1293,.4091,-2.0544;5.3926,2.1453,1.0341;.0163,-2.3504,.8334;-1.4646,-3.182,-.8789;-.3581,-3.3642,-.0531;-.1394,.7784,-.9349;2.8328,2.9836,1.8535;-4.4764,-.5853,.3413;-2.0347,3.6904,-.213;-.4019,-.3909,1.5737;-3.0255,-1.8544,-1.4988;2.9512,-.0168,-2.6262;-4.5051,3.6927,.1621;5.8259,1.1917,1.3361;6.0245,2.6161,.2813;5.3021,2.799,1.899;-1.7537,-3.9691,-1.5635; 0.1765583 0.1424445 0.0943524 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= 682 RedAO= T EigKep= 1.18D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 9.01D-07 NBFU= 677 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= 697 697 697 697 697 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2153.00200162258 -2153.00200162 1 2.146113664017e+03 -1.068731783192e+04 3.581139207110e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605004662 LenY= 6604501272 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3202 286.99 0.2290 0.000 105 106 0.68978 -2152.84323662 2 Singlet-A 4.5745 271.03 0.0758 0.000 103 106 -0.15134 104 106 -0.23461 105 107 0.62036 3 Singlet-A 4.7130 263.07 0.0350 0.000 103 106 0.26074 104 106 -0.39132 104 107 -0.12847 104 108 0.13488 105 108 0.44206 4 Singlet-A 4.9002 253.02 0.3639 0.000 99 106 -0.13722 99 107 0.11200 101 106 0.13791 101 107 -0.11739 103 106 0.25423 104 106 0.41339 104 107 -0.20490 105 107 0.26911 105 108 0.21943 5 Singlet-A 5.0294 246.52 0.1044 0.000 99 106 -0.31637 99 107 0.23393 101 106 0.31745 101 107 -0.19119 102 106 0.10780 103 107 -0.11315 104 106 -0.25808 105 108 -0.24533 6 Singlet-A 5.0802 244.06 0.0162 0.000 99 106 -0.15152 101 106 0.14717 101 107 -0.11313 103 106 -0.30997 104 107 0.23099 104 108 -0.27005 105 108 0.40236 105 109 -0.12750 7 Singlet-A 5.1584 240.36 0.0041 0.000 101 106 0.18030 103 106 0.19072 104 106 -0.12061 104 107 0.44288 105 107 0.10592 105 109 0.37883 105 110 -0.15658 8 Singlet-A 5.2486 236.22 0.1094 0.000 101 106 -0.10860 102 106 0.11020 103 106 0.27565 104 106 0.10719 104 107 0.37484 104 108 0.16053 105 109 -0.37256 105 110 0.11819 105 111 0.14750 105 112 0.12858 9 Singlet-A 5.3033 233.79 0.0006 0.000 104 110 -0.17699 104 111 0.23099 105 110 -0.31625 105 111 0.50374 10 Singlet-A 5.3611 231.27 0.0496 0.000 102 106 0.63254 103 107 0.13796 105 109 0.17598 105 110 0.10013 PT79875.700S 2022-09-15T17:55:52.000 -101.56775 -101.56733 -24.70364 -24.70228 -24.69799 -19.10893 -14.41634 -14.35883 -14.35868 -10.35157 -10.30217 -10.26708 -10.25622 -10.25563 -10.23193 -10.22994 -10.22763 -10.20898 -10.20847 -10.20709 -10.20093 -10.19839 -10.19745 -10.19234 -10.19108 -10.19083 -10.18932 -9.48233 -9.48202 -7.24699 -7.24668 -7.23724 -7.23690 -7.23668 -7.23636 -1.26749 -1.23397 -1.21011 -1.08150 -1.05893 -0.95630 -0.92492 -0.88036 -0.87430 -0.86881 -0.85199 -0.81942 -0.79051 -0.76726 -0.75866 -0.75677 -0.73578 -0.70505 -0.66303 -0.65342 -0.63783 -0.62530 -0.60584 -0.60187 -0.59521 -0.57622 -0.56200 -0.55699 -0.55099 -0.54055 -0.51965 -0.51238 -0.50703 -0.49536 -0.49429 -0.48662 -0.47858 -0.47772 -0.45484 -0.45204 -0.44856 -0.44699 -0.44532 -0.43719 -0.43642 -0.43236 -0.42829 -0.42274 -0.41660 -0.41431 -0.40877 -0.40157 -0.39638 -0.38742 -0.37491 -0.36923 -0.36401 -0.35861 -0.34617 -0.33914 -0.33497 -0.31992 -0.30846 -0.29084 -0.28523 -0.28133 -0.27483 -0.26753 -0.25611 -0.23958 -0.05729 -0.04542 -0.03466 -0.02321 -0.01958 -0.01704 -0.00581 0.00103 0.01204 0.01577 0.02233 0.02552 0.02676 0.03223 0.03613 0.04025 0.04451 0.04570 0.04917 0.05203 0.05817 0.06042 0.06235 0.06532 0.06911 0.07276 0.07634 0.07815 0.07994 0.08510 0.09073 0.09426 0.09702 0.10137 0.10402 0.10785 0.10934 0.11172 0.11378 0.11831 0.12225 0.12562 0.12937 0.13164 0.13465 0.13787 0.13984 0.14171 0.14524 0.14704 0.15028 0.15256 0.15659 0.15833 0.16444 0.16519 0.16899 0.17139 0.17240 0.17503 0.17835 0.18057 0.18277 0.18420 0.18724 0.18991 0.19201 0.19386 0.19574 0.19952 0.20220 0.20492 0.20523 0.21034 0.21410 0.21657 0.21942 0.22132 0.22404 0.22595 0.23016 0.23193 0.23555 0.23660 0.24087 0.24182 0.24367 0.24732 0.24876 0.25189 0.25571 0.25832 0.26020 0.26312 0.26428 0.26732 0.26971 0.27235 0.27291 0.27808 0.28033 0.28309 0.29179 0.29373 0.29668 0.29879 0.30364 0.30507 0.30718 0.31084 0.31369 0.32070 0.32375 0.32516 0.32699 0.33017 0.33120 0.33732 0.34166 0.34498 0.34845 0.35284 0.35660 0.36101 0.36520 0.37038 0.37181 0.37544 0.38064 0.38591 0.38772 0.39765 0.40069 0.40367 0.40576 0.41477 0.41616 0.41979 0.43502 0.43697 0.44858 0.45357 0.45575 0.45984 0.46237 0.46367 0.46914 0.47959 0.48321 0.48676 0.49120 0.49549 0.50612 0.50733 0.51184 0.52062 0.52273 0.53030 0.53401 0.54255 0.54829 0.55692 0.56600 0.57039 0.57963 0.58656 0.58848 0.59342 0.60386 0.60896 0.61037 0.61325 0.61809 0.62233 0.62523 0.63123 0.63640 0.64064 0.64466 0.64789 0.65748 0.66330 0.66958 0.67277 0.67331 0.67976 0.68183 0.68702 0.69096 0.69187 0.69513 0.70438 0.70852 0.71571 0.72434 0.72812 0.73297 0.73552 0.74163 0.74339 0.75027 0.75485 0.76059 0.76913 0.77785 0.78304 0.78806 0.79999 0.80926 0.81372 0.82169 0.82746 0.83235 0.84269 0.84922 0.85734 0.85979 0.86205 0.86635 0.87175 0.87809 0.88350 0.88967 0.89241 0.89690 0.90099 0.90548 0.91282 0.91711 0.92266 0.92596 0.93062 0.93261 0.93720 0.94410 0.94680 0.95409 0.96483 0.96908 0.97296 0.98083 0.99013 0.99659 1.00143 1.00353 1.01080 1.01288 1.01974 1.02877 1.04203 1.04505 1.05562 1.05999 1.06499 1.07350 1.08778 1.09840 1.10452 1.10678 1.11630 1.13390 1.13857 1.14710 1.15642 1.16431 1.18344 1.18604 1.19682 1.20474 1.21667 1.22237 1.24170 1.25185 1.26538 1.26801 1.28136 1.29010 1.30287 1.30545 1.31572 1.32578 1.34052 1.35588 1.36079 1.37157 1.38103 1.40074 1.41094 1.42777 1.43320 1.43733 1.44466 1.46248 1.46332 1.47377 1.48213 1.49929 1.50358 1.50705 1.51343 1.52222 1.52654 1.52892 1.54203 1.54575 1.54744 1.55368 1.55655 1.56272 1.56939 1.57885 1.58309 1.58936 1.59321 1.60691 1.61086 1.61588 1.63000 1.63532 1.64241 1.64780 1.66339 1.66481 1.67233 1.69465 1.70176 1.71420 1.71978 1.72870 1.73862 1.74884 1.75331 1.76071 1.77399 1.77941 1.79571 1.80066 1.82085 1.83073 1.83741 1.84378 1.86004 1.86320 1.88353 1.89384 1.90175 1.90566 1.91713 1.92027 1.92960 1.93740 1.94255 1.94330 1.95254 1.96233 1.96870 1.97605 1.97795 1.99151 2.00263 2.00723 2.01273 2.02556 2.03122 2.04967 2.05270 2.06234 2.07502 2.07991 2.08473 2.09780 2.10879 2.11496 2.12430 2.13293 2.16674 2.17256 2.18875 2.19673 2.20106 2.22574 2.23258 2.24964 2.27373 2.28030 2.28407 2.31285 2.31971 2.32993 2.34096 2.35992 2.37725 2.38336 2.39383 2.40895 2.42616 2.44235 2.44869 2.45806 2.47505 2.48609 2.49594 2.51088 2.51777 2.53588 2.54758 2.55815 2.57359 2.58086 2.58973 2.59626 2.62855 2.63982 2.64627 2.66023 2.68457 2.69469 2.70501 2.71408 2.72264 2.72866 2.73170 2.73726 2.74083 2.75121 2.75896 2.77270 2.78034 2.78773 2.79686 2.80377 2.81148 2.82485 2.83055 2.84083 2.84261 2.85404 2.86055 2.87404 2.88287 2.89689 2.91542 2.92703 2.93388 2.93586 2.95768 2.96608 2.98354 2.99861 3.01678 3.01992 3.03303 3.04052 3.06017 3.06704 3.08698 3.10454 3.11438 3.13454 3.15939 3.16705 3.19034 3.20897 3.22211 3.24271 3.25610 3.29887 3.33663 3.35685 3.36407 3.37119 3.38947 3.41777 3.43403 3.45243 3.48379 3.53724 3.54820 3.57617 3.61366 3.63452 3.68253 3.68637 3.69372 3.72456 3.73210 3.75365 3.77138 3.77397 3.78087 3.81214 3.82551 3.83125 3.84663 3.85012 3.86173 3.88223 3.90310 3.93803 3.96197 3.96720 4.00589 4.00912 4.04572 4.07261 4.08278 4.09186 4.11225 4.13775 4.14552 4.19279 4.21980 4.30158 4.37857 4.42427 4.61273 4.77978 4.82767 4.85153 4.85415 4.88059 4.92099 4.98727 5.09976 5.12133 5.28219 5.43688 5.79621 6.32633 6.38484 6.40635 6.42137 6.43967 6.47369 6.58805 6.70137 6.72546 9.77625 9.81445 23.49953 23.64676 23.69190 23.77017 23.87841 23.91171 23.91799 23.91964 23.93291 23.95394 23.95663 24.01160 24.04655 24.07415 24.09228 24.10634 24.15368 24.18024 25.84975 25.96121 26.12659 26.21473 26.61802 26.84886 35.50721 35.57560 35.65940 50.04082 66.77581 66.79124 66.84730 215.76977 215.81319 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O N N N 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 0.340729 0.480692 -0.212452 -0.119203 -0.051857 -0.462750 0.117417 0.082769 -0.112858 1.138851 -0.866718 0.999358 0.681636 -0.774354 -0.550141 0.007891 -0.742976 0.103988 -1.080264 -0.503572 -0.202693 0.055430 -0.234347 -0.287479 0.114424 -0.746866 0.396819 0.282607 0.190590 0.178931 0.180780 0.190210 0.174336 0.261554 0.180981 0.204256 0.202169 0.188137 0.193976 -0.00000 4.4531 0.7380 -0.9245 4.6076 -143.5688 -174.3187 -170.2742 23.9806 16.1504 6.2122 19.1518 -11.5981 -7.5537 23.9806 16.1504 6.2122 267.7512 42.4306 -15.6024 3.9846 61.8049 31.7787 29.2657 -15.0225 -32.4224 30.4442 -7247.8269 -5894.5226 -1332.1597 576.5818 364.3003 -4.0610 29.6161 -8.3878 41.2958 -1860.1499 -1352.4400 -1221.8146 154.3365 110.1571 49.0358 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-15T00:00:00.000 0 Electronic spectrum bixafen CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2153.0020016 RMSD=3.433e-09 PG=C01 [X(C18H12Cl2F3N3O1)] 0 -0.9327185942 2.5970892361 1.8476965127 0 0.6103764329 4.654771045 -0.1211945367 0 5.0667099566 -3.2961132912 0.4895119335 0 -1.7694557933 -0.9177700117 -3.0347463347 0 -1.2033131128 0.8030277433 -1.7862862299 0 -1.2021852098 -3.0445734054 1.1261752372 0 -0.1729408872 -1.7877143799 -0.4728213608 0 -4.654076676 -0.9261397011 0.2442101928 0 -4.2596479474 -0.2371988665 -0.844440377 0 2.1378485658 -1.1882110735 0.0389457662 0 1.1607175298 -2.1805242054 -0.1720801113 0 -2.5431306676 -1.4981098889 -0.047584438 0 1.786603912 0.2565164264 0.0364667401 0 -2.9842772255 -0.5692247573 -1.0328754002 0 -1.263859406 -2.1741568212 0.2473895269 0 -3.6676839257 -1.6886115384 0.7462388008 0 3.4653376849 -1.5817960706 0.2424801106 0 1.5071247805 -3.5319591368 -0.1476132848 0 0.7578785768 0.7334867238 0.8550200586 0 2.4593295501 1.1560588354 -0.7972701409 0 3.7707527182 -2.9292605962 0.2696575303 0 2.8218113792 -3.9207607021 0.0882118387 0 -2.2984214983 0.0494246337 -2.1979524921 0 -6.0142548562 -0.7821509132 0.7522144547 0 0.3890970404 2.0726483526 0.8192283679 0 2.0977830651 2.4975902151 -0.8289827252 0 1.0558580502 2.960873057 -0.0294200716 0 -0.2559472043 -0.94694735 -1.0264347569 0 -3.8098765703 -2.3038385323 1.6194531594 0 4.24287185 -0.8459771788 0.4045519786 0 0.7464946797 -4.2790922323 -0.3300652631 0 0.2310191356 0.0605486486 1.5185485424 0 3.2567981677 0.8047478859 -1.4405130678 0 -2.9529199632 0.6942592158 -2.7806799752 0 3.1082408495 -4.9643896564 0.1129122909 0 -6.1805949635 0.2480441438 1.0673744102 0 -6.7248054528 -1.0483634664 -0.0299718275 0 -6.1349055877 -1.4510378071 1.601624631 0 2.6137614181 3.1876616546 -1.4841826044 Gaussian 16 15-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C18H12Cl2F3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9327,2.5971,1.8477;.6104,4.6548,-.1212;5.0667,-3.2961,.4895;-1.7695,-.9178,-3.0347;-1.2033,.803,-1.7863;-1.2022,-3.0446,1.1262;-.1729,-1.7877,-.4728;-4.6541,-.9261,.2442;-4.2596,-.2372,-.8444;2.1378,-1.1882,.0389;1.1607,-2.1805,-.1721;-2.5431,-1.4981,-.0476;1.7866,.2565,.0365;-2.9843,-.5692,-1.0329;-1.2639,-2.1742,.2474;-3.6677,-1.6886,.7462;3.4653,-1.5818,.2425;1.5071,-3.532,-.1476;.7579,.7335,.855;2.4593,1.1561,-.7973;3.7708,-2.9293,.2697;2.8218,-3.9208,.0882;-2.2984,.0494,-2.198;-6.0143,-.7822,.7522;.3891,2.0726,.8192;2.0978,2.4976,-.829;1.0559,2.9609,-.0294;-.2559,-.9469,-1.0264;-3.8099,-2.3038,1.6195;4.2429,-.846,.4046;.7465,-4.2791,-.3301;.231,.0605,1.5185;3.2568,.8047,-1.4405;-2.9529,.6943,-2.7807;3.1082,-4.9644,.1129;-6.1806,.248,1.0674;-6.7248,-1.0484,-.03;-6.1349,-1.451,1.6016;2.6138,3.1877,-1.4842; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/bixafen/water/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bixafen CONF12 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 19 19 19 16 14 14 14 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 1 1 1 0 2 2 2 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1339 A 1177 A 1177 1732 1339 105 105 2807.0961073794 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0463610919 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.239094 0.000000 8.518664 9.135011 0.000000 6.073929 6.723511 8.050470 0.000000 4.061737 4.571425 7.829138 2.200072 0.000000 5.693994 8.007572 6.306160 4.707266 4.825605 0.000000 5.018821 6.499450 5.536722 3.141516 3.082013 2.279436 0.000000 5.369620 7.680791 10.008528 4.367226 4.361273 4.145019 4.619202 0.000000 5.133152 6.940576 9.905420 3.385509 3.363083 4.594862 4.386727 1.347358 0.000000 5.198890 6.041461 3.636549 4.978730 4.296495 3.972905 2.441528 6.800078 6.527845 0.000000 5.593529 6.857604 4.115704 4.286645 4.134717 2.831141 1.422459 5.963104 5.797322 1.408546 0.000000 4.791260 6.914331 7.837791 3.139825 3.180162 2.359533 2.425386 2.206442 2.274051 4.692024 3.768246 0.000000 4.019148 4.555547 4.856493 4.843228 3.544109 4.584487 2.877163 6.551656 6.130001 1.486814 2.524756 4.672513 0.000000 4.746802 6.406468 8.635507 2.367438 2.371189 3.736938 3.114802 2.132268 1.331285 5.269546 4.529706 1.424162 4.958493 0.000000 5.043355 7.091042 6.433779 3.550571 3.605985 1.238424 1.363138 3.612635 3.730770 3.547838 2.460603 1.476680 3.906147 2.678567 0.000000 5.201968 7.700178 8.884796 4.300385 4.323780 2.839308 3.702588 1.344011 2.233222 5.869827 4.939509 1.389628 5.834086 2.210276 2.502594 0.000000 6.275564 6.868612 2.358877 6.211619 5.621350 4.970554 3.713641 8.145844 7.916106 1.399487 2.416942 6.016048 2.497995 6.652020 4.766154 7.151586 0.000000 6.891976 8.235740 3.623838 5.089745 5.368783 3.033223 2.443516 6.701061 6.678075 2.434291 1.395340 4.533334 3.803228 5.452905 3.110950 5.565568 2.791040 0.000000 2.704910 4.043664 5.910778 4.923855 3.290533 4.264870 2.997673 5.693567 5.385719 2.502642 3.115874 4.085509 1.398501 4.389184 3.593192 5.046186 3.614703 4.445298 0.000000 4.536343 4.014560 5.317525 5.214374 3.810215 5.895052 3.962312 7.484703 6.862073 2.509623 3.634562 5.712377 1.398876 5.715327 5.103311 6.929276 3.096608 4.827656 2.409059 0.000000 7.426533 8.225465 1.364706 6.757151 6.549673 5.047478 4.172184 8.659728 8.542584 2.398095 2.751004 6.481818 3.760372 7.273018 5.090972 7.556234 1.381911 2.379364 4.778680 4.421312 0.000000 7.724937 8.858557 2.364486 6.312730 6.483020 4.247072 3.719299 8.054874 8.036513 2.817279 2.419795 5.888147 4.303949 6.797080 4.446197 6.894131 2.430778 1.391108 5.148770 5.166195 1.384372 0.000000 4.972224 5.829515 8.524098 1.384014 1.391635 4.671657 3.296790 3.530580 2.400116 5.120151 4.587208 2.660607 4.660788 1.486785 3.463283 3.682922 6.468192 5.613589 4.373734 5.081609 7.196981 6.870641 0.000000 6.200109 8.614447 11.365597 5.690148 5.665857 5.330517 6.052505 1.459070 2.434117 8.193316 7.368175 3.633315 7.902185 3.523159 4.975820 2.515572 9.526906 8.058678 6.940426 8.829450 10.029422 9.400417 4.816889 0.000000 1.754988 2.756940 7.128280 5.334330 3.307025 5.367714 4.109462 5.895505 5.451057 3.781557 4.434813 4.701025 2.421586 4.667916 4.592888 5.532619 4.811534 5.796240 1.389473 2.781918 6.062732 6.509488 4.518802 7.011226 0.000000 4.044558 2.714180 6.642285 5.611204 3.832128 6.740030 4.862805 7.645998 6.920711 3.786824 4.816053 6.173677 2.422446 5.939214 5.855291 7.297001 4.433918 6.096606 2.782673 1.389758 5.784164 6.523856 5.214807 8.891684 2.411801 0.000000 2.758685 1.753900 7.450242 5.662001 3.584233 6.519168 4.925001 6.912821 6.256718 4.288389 5.144445 5.730234 2.802120 5.458132 5.641475 6.673170 5.149307 6.509568 2.415011 2.411779 6.492594 7.105583 4.942697 8.037890 1.397754 1.392673 0.000000 4.612900 5.740142 6.012267 2.514930 2.130091 3.151052 1.010083 4.578047 4.070195 2.631255 2.063631 2.548163 2.598095 2.754360 2.035819 3.915659 3.982605 3.250082 2.718745 3.442075 4.671588 4.422511 2.556739 6.029001 3.597292 4.176586 4.240982 0.000000 5.687638 8.425600 9.003064 5.267454 5.295833 2.755370 4.227446 2.121797 3.247163 6.254443 5.285036 2.243403 6.354672 3.274957 2.895096 1.077602 7.439499 5.735966 5.538419 7.557406 7.725221 6.995600 4.732328 2.815479 6.117628 7.996812 7.356041 4.633820 0.000000 6.381544 6.612841 2.586328 6.926905 6.097534 5.916351 4.599571 8.898754 8.615302 2.163773 3.407814 6.832242 2.717394 7.373905 5.666820 7.962642 1.082708 3.873461 3.852636 2.938290 2.140365 3.402026 7.096710 10.263215 4.852001 4.159622 4.983723 4.722001 8.273337 0.000000 7.405692 8.937341 4.505798 4.994376 5.634738 2.728008 2.659456 6.382653 6.454684 3.409631 2.144884 4.316861 4.667753 5.308080 2.967445 5.230105 3.872379 1.081691 5.150777 5.717775 3.365687 2.147160 5.612181 7.688151 6.464767 6.928082 7.252806 3.548663 5.335051 4.954856 0.000000 2.810100 4.892806 5.975785 5.068678 3.678385 3.442356 2.746782 5.144089 5.083155 2.717466 2.957190 3.546561 2.157502 4.152651 2.973956 4.342339 3.845317 4.160607 1.081987 3.395368 4.798792 4.960735 4.495617 6.348296 2.136020 3.864568 3.389461 2.780130 4.682878 4.261190 4.745058 0.000000 5.619329 4.854568 4.880352 5.547240 4.473495 6.425550 4.406858 8.271409 7.611696 2.722633 3.861907 6.393949 2.154878 6.403514 5.670911 7.677707 2.927720 4.851801 3.393987 1.083115 4.139040 4.985644 5.657269 9.658091 3.864934 2.140794 3.388834 3.947059 8.304492 2.664864 5.777556 4.297117 0.000000 5.396651 5.954460 9.535811 2.015881 2.015384 5.683965 4.383456 3.830090 2.514791 6.116364 5.656075 3.527637 5.530915 2.156895 4.499993 4.316030 7.450769 6.684756 5.195178 5.782700 8.224490 7.929469 1.088003 4.902336 5.101801 5.707077 5.364445 3.611731 5.392971 8.018569 6.665239 5.387246 6.353649 0.000000 8.747273 9.940945 2.600110 7.076356 7.447117 4.826196 4.604400 8.750901 8.806171 3.899571 3.409395 6.631655 5.386133 7.599282 5.188328 7.552813 3.403857 2.164094 6.208117 6.221688 2.145983 1.082503 7.727252 10.055832 7.577106 7.588764 8.187938 5.362436 7.563633 4.281794 2.498741 5.958542 5.976466 8.782417 0.000000 5.802338 8.182251 11.806644 6.135525 5.764089 5.969033 6.527513 2.094413 2.753277 8.503940 7.831287 4.186088 8.033623 3.910937 5.541996 3.188806 9.852552 8.652494 6.958675 8.885364 10.476685 9.969003 5.076719 1.090090 6.822874 8.785680 7.805681 6.396366 3.526642 10.501661 8.392400 6.430203 9.780788 5.042273 10.694061 0.000000 7.096706 9.291876 12.015077 5.796655 6.082694 5.985053 6.608304 2.092375 2.719991 8.864025 7.967651 4.205828 8.611110 3.902171 5.582676 3.218449 10.207732 8.599230 7.742659 9.476105 10.666972 9.970082 5.049570 1.089755 7.814695 9.542027 8.752868 6.545942 3.576819 10.978147 8.145428 7.211872 10.249686 4.982996 10.585106 1.783538 0.000000 6.596259 9.260013 11.406897 6.390420 6.393697 5.205491 6.321527 2.076282 3.312587 8.423153 7.543494 3.952588 8.253228 4.200553 5.107244 2.622081 9.696857 8.111146 7.269115 9.295834 10.103531 9.413433 5.604176 1.087871 7.455945 9.448634 8.592575 6.459331 2.476559 10.464098 7.686546 6.543454 10.126563 5.825112 9.999783 1.781682 1.781077 0.000000 4.901807 2.832613 7.207757 6.202533 4.510854 7.759908 5.791626 8.528316 7.706017 4.657754 5.714050 7.114338 3.404141 6.756916 6.839838 8.258897 5.143372 6.940055 3.865119 2.150141 6.467714 7.283226 5.872609 9.757231 3.390883 1.082460 2.143555 5.053687 9.002903 4.742527 7.782743 4.946988 2.468538 6.235856 8.321728 9.617302 10.357001 10.372026 0.000000 C18H12Cl2F3N3O 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 0 402.11330959999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4023,-2.521,1.8964;.5365,-4.8689,-.1601;-5.9416,1.5436,.4423;1.3791,1.2169,-2.8911;1.2715,-.6256,-1.6936;.1366,2.9968,1.2858;-.4647,1.5495,-.3694;4.0596,1.9258,.4831;3.899,1.1844,-.6305;-2.5362,.3284,.0532;-1.8627,1.5551,-.1068;1.8816,1.9071,.1305;-1.8029,-.9649,.0367;2.5872,1.1604,-.8559;.4585,2.2,.3941;2.8886,2.3763,.9651;-3.9258,.3389,.2188;-2.5664,2.7594,-.0698;-.7059,-1.1643,.8808;-2.1804,-1.9915,-.8354;-4.5891,1.5506,.2598;-3.9433,2.768,.1284;2.1293,.4091,-2.0544;5.3926,2.1453,1.0341;.0163,-2.3504,.8334;-1.4646,-3.182,-.8789;-.3581,-3.3642,-.0531;-.1394,.7784,-.9349;2.8328,2.9836,1.8535;-4.4764,-.5853,.3413;-2.0347,3.6904,-.213;-.4019,-.3909,1.5737;-3.0255,-1.8544,-1.4988;2.9512,-.0168,-2.6262;-4.5051,3.6927,.1621;5.8259,1.1917,1.3361;6.0245,2.6161,.2813;5.3021,2.799,1.899;-1.7537,-3.9691,-1.5635; 0.1765583 0.1424445 0.0943524 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= 1177 RedAO= T EigKep= 1.08D-06 NBF= 1177 NBsUse= 1170 1.00D-06 EigRej= 8.46D-07 NBFU= 1170 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= 1306 1303 1303 1306 1306 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2153.00571361056 -2153.09325002013 -0.087536409564 -2153.09317672186 0.000073298271 -2153.09381951932 -0.000642797460 -2153.09390964871 -0.000090129397 -2153.09391468933 -0.000005040612 -2153.09391555857 -0.000000869246 -2153.09391558815 -0.000000029575 -2153.09391559144 -0.000000003290 -2153.09391559196 -0.000000000520 -2153.09391559214 -0.000000000185 -2153.09391559179 0.000000000355 -2153.09391559 12 2.145674068588e+03 -1.068751865517e+04 3.581687711816e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6602409734 LenY= 6600615474 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. PT79965.700S 2022-09-15T19:19:18.000 -101.56547 -101.56512 -24.70239 -24.70104 -24.69772 -19.10718 -14.41459 -14.35687 -14.35636 -10.34781 -10.29843 -10.26440 -10.25363 -10.25308 -10.22932 -10.22702 -10.22504 -10.20706 -10.20636 -10.20521 -10.19845 -10.19621 -10.19540 -10.19045 -10.18896 -10.18850 -10.18709 -9.48019 -9.47993 -7.24411 -7.24385 -7.23549 -7.23521 -7.23494 -7.23467 -1.26315 -1.23088 -1.20677 -1.07715 -1.05474 -0.95319 -0.92137 -0.87746 -0.87115 -0.86545 -0.84934 -0.81617 -0.78808 -0.76464 -0.75628 -0.75415 -0.73338 -0.70251 -0.66037 -0.65108 -0.63538 -0.62272 -0.60328 -0.59960 -0.59277 -0.57350 -0.55962 -0.55486 -0.54857 -0.53802 -0.51741 -0.51020 -0.50461 -0.49357 -0.49270 -0.48443 -0.47794 -0.47581 -0.45286 -0.45063 -0.44635 -0.44482 -0.44366 -0.43557 -0.43483 -0.43045 -0.42706 -0.42171 -0.41527 -0.41250 -0.40748 -0.40069 -0.39423 -0.38611 -0.37345 -0.36715 -0.36207 -0.35791 -0.34553 -0.33791 -0.33353 -0.31880 -0.30738 -0.28959 -0.28385 -0.28026 -0.27366 -0.26673 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0.76692 0.77386 0.78030 0.78093 0.78888 0.79337 0.79550 0.80063 0.80488 0.81435 0.81610 0.81980 0.82316 0.82726 0.83457 0.83495 0.84542 0.85143 0.85234 0.86151 0.86534 0.86724 0.87775 0.88027 0.88506 0.88802 0.89566 0.90763 0.91499 0.91903 0.92621 0.92867 0.93409 0.94040 0.94247 0.94880 0.95859 0.96360 0.97066 0.97398 0.98316 0.98728 0.99627 1.00152 1.00386 1.00996 1.01349 1.01985 1.02364 1.03120 1.03295 1.04103 1.04465 1.04888 1.05218 1.06171 1.06472 1.06823 1.07178 1.07467 1.08248 1.08969 1.09143 1.09480 1.10290 1.10423 1.11440 1.11765 1.12279 1.12516 1.12918 1.13521 1.13691 1.14139 1.14795 1.15176 1.15583 1.15959 1.16649 1.16905 1.17318 1.17736 1.18274 1.18381 1.18956 1.19266 1.19481 1.19924 1.20304 1.20535 1.21169 1.21327 1.22129 1.22299 1.22403 1.22986 1.23303 1.23820 1.24103 1.24512 1.24960 1.25203 1.25642 1.26086 1.26505 1.26780 1.27050 1.28213 1.28380 1.28639 1.29163 1.29390 1.29707 1.29932 1.30537 1.31019 1.31466 1.32148 1.32457 1.33113 1.33289 1.33900 1.34005 1.34508 1.34988 1.35207 1.35279 1.35644 1.35944 1.36129 1.36593 1.37019 1.38192 1.38410 1.38637 1.38863 1.39329 1.39822 1.40373 1.40596 1.41232 1.41487 1.42606 1.43026 1.43139 1.43918 1.44204 1.44935 1.45399 1.46004 1.46751 1.47371 1.47540 1.47996 1.48404 1.48911 1.49178 1.49770 1.50340 1.50930 1.51336 1.51689 1.52418 1.53304 1.53510 1.53584 1.54178 1.54698 1.55155 1.55432 1.56247 1.56858 1.57158 1.57624 1.58534 1.58736 1.59059 1.59876 1.60538 1.60982 1.61241 1.61874 1.62333 1.62923 1.64051 1.64401 1.65125 1.66480 1.67425 1.67796 1.69137 1.69326 1.70645 1.70774 1.71139 1.71610 1.72273 1.72466 1.73568 1.74616 1.75025 1.76884 1.77544 1.77588 1.78509 1.78996 1.79477 1.81122 1.81506 1.82345 1.82976 1.83608 1.84467 1.84996 1.86396 1.87351 1.87890 1.89003 1.89317 1.89649 1.90844 1.91586 1.92167 1.93112 1.93417 1.94364 1.95060 1.95436 1.96581 1.97656 1.97926 1.99136 1.99709 2.00459 2.00554 2.01212 2.02426 2.02651 2.03831 2.04523 2.04950 2.05523 2.06395 2.07143 2.07552 2.07797 2.09273 2.10108 2.10939 2.11531 2.12442 2.13172 2.13439 2.13680 2.13970 2.14417 2.15836 2.16204 2.16834 2.17543 2.18416 2.19182 2.20036 2.20619 2.21209 2.22623 2.23516 2.23843 2.24730 2.25055 2.25598 2.27110 2.27927 2.28328 2.29390 2.30417 2.30843 2.31355 2.32551 2.32830 2.33573 2.34770 2.35032 2.35847 2.36892 2.39246 2.40147 2.41619 2.42689 2.43061 2.45074 2.45759 2.47554 2.47739 2.48407 2.49792 2.51019 2.51948 2.52636 2.53615 2.54850 2.55486 2.56475 2.57505 2.58710 2.60446 2.61811 2.63041 2.64692 2.65743 2.66578 2.68031 2.69448 2.69538 2.69640 2.70756 2.72396 2.73738 2.73955 2.74252 2.75057 2.75916 2.76815 2.77034 2.77997 2.78487 2.79108 2.80199 2.80936 2.81378 2.82424 2.82984 2.83595 2.83986 2.85258 2.86199 2.87167 2.87913 2.88311 2.89595 2.89924 2.90452 2.91380 2.91859 2.91928 2.92076 2.93238 2.93406 2.93665 2.94191 2.94940 2.95706 2.97245 2.97871 2.98648 2.98752 2.99417 3.00319 3.01243 3.01740 3.02731 3.03225 3.03959 3.05562 3.06600 3.07347 3.08150 3.08289 3.08512 3.10097 3.10654 3.11428 3.11879 3.13178 3.14310 3.14969 3.16259 3.17603 3.17891 3.18956 3.18987 3.20513 3.20908 3.21617 3.22104 3.22247 3.22580 3.23174 3.23488 3.24346 3.25257 3.26078 3.26766 3.28035 3.28522 3.29340 3.30155 3.30913 3.31181 3.31495 3.32521 3.33601 3.33869 3.34531 3.36750 3.36916 3.37335 3.38541 3.38751 3.40188 3.40315 3.41955 3.42318 3.42639 3.43289 3.43631 3.44196 3.45508 3.45772 3.46323 3.47262 3.48208 3.49109 3.50012 3.51465 3.51526 3.53582 3.54213 3.54913 3.56384 3.57391 3.58007 3.58716 3.59524 3.60343 3.61462 3.62025 3.62729 3.63145 3.63904 3.64650 3.65352 3.66689 3.67718 3.69211 3.69574 3.69742 3.71492 3.72123 3.73679 3.74819 3.76026 3.76593 3.77617 3.79811 3.80096 3.80838 3.82098 3.82958 3.83683 3.84037 3.85627 3.85910 3.87068 3.89577 3.91121 3.92751 3.94407 3.94756 3.96952 3.97233 3.97937 3.98280 4.00114 4.00562 4.02010 4.04318 4.05666 4.06049 4.07659 4.08253 4.11018 4.13442 4.13593 4.15629 4.16359 4.16770 4.18959 4.19639 4.21497 4.22127 4.23321 4.24902 4.25115 4.25755 4.26000 4.26534 4.26862 4.28803 4.29938 4.30077 4.31251 4.32657 4.33317 4.34086 4.34366 4.35055 4.36294 4.36652 4.38267 4.38551 4.40212 4.40407 4.41055 4.42172 4.42489 4.43131 4.44378 4.44929 4.45969 4.47522 4.48034 4.48658 4.49144 4.50210 4.51107 4.51986 4.52983 4.53801 4.54512 4.54727 4.56002 4.58413 4.59167 4.61891 4.65708 4.65783 4.66928 4.67202 4.67827 4.68662 4.69694 4.70852 4.71421 4.72803 4.73583 4.74607 4.76555 4.77383 4.77919 4.78116 4.79508 4.80468 4.82582 4.84881 4.85791 4.86275 4.87443 4.88446 4.91331 4.92228 4.92570 4.93582 4.93700 4.94797 4.95476 4.97210 5.00184 5.02442 5.05789 5.08611 5.09219 5.09629 5.12227 5.13424 5.14724 5.15793 5.16556 5.17371 5.17914 5.19665 5.20551 5.23712 5.24678 5.25566 5.26164 5.26328 5.28526 5.30579 5.34720 5.38308 5.39784 5.41525 5.43309 5.45051 5.50026 5.53074 5.53804 5.60710 5.61426 5.61714 5.64365 5.69119 5.70542 5.76368 5.77581 5.82573 5.83081 5.86016 5.88659 5.91951 5.92527 5.95941 5.98648 6.00060 6.05441 6.08511 6.15173 6.17771 6.22735 6.27077 6.28686 6.37571 6.44245 6.44767 6.50055 6.51679 6.52514 6.53602 6.57454 6.61066 6.61797 6.62116 6.62643 6.64104 6.64231 6.65435 6.67794 6.71022 6.73848 6.74315 6.74597 6.76031 6.78336 6.84223 6.84836 6.85769 6.86159 6.89200 6.90477 6.91298 6.94142 6.99535 7.09369 7.11469 7.12726 7.14308 7.14974 7.15537 7.18110 7.18484 7.19021 7.21157 7.22586 7.25766 7.26516 7.26789 7.27760 7.28259 7.29609 7.30159 7.30881 7.32812 7.33451 7.34194 7.36110 7.36579 7.36992 7.37946 7.38140 7.40825 7.42167 7.43073 7.43952 7.44817 7.45481 7.45918 7.47874 7.48894 7.49307 7.54555 7.56404 7.56686 7.57823 7.58829 7.60335 7.61253 7.62950 7.64956 7.65827 7.66412 7.68935 7.71489 7.72312 7.72804 7.74309 7.75339 7.82249 7.84083 7.85873 7.86136 7.87303 7.88591 7.89514 7.90965 7.92581 7.92741 7.93304 7.94918 7.95889 8.00926 8.02621 8.04830 8.06058 8.08893 8.11293 8.13508 8.18648 8.20860 8.24434 8.26232 8.28531 8.32945 8.34292 8.35401 8.37704 8.40033 8.43067 8.46185 8.50174 8.51700 8.54781 8.70630 8.86021 8.88921 8.93457 8.99926 9.36612 9.38939 10.00906 10.15344 10.16352 10.45695 10.47942 10.50451 10.58005 10.68826 10.77057 10.79756 10.84972 10.96234 11.02570 11.22600 11.38842 11.45966 12.19337 14.42371 14.49325 14.66792 14.84433 15.11387 19.31313 19.33181 19.34080 19.34502 19.36952 19.38604 19.39351 19.41919 19.42780 19.45863 19.47384 19.47724 19.68344 19.73224 19.79087 23.90178 24.12793 24.37091 24.39451 24.68728 24.90860 24.94767 24.97025 25.02412 25.13069 25.23389 25.31687 25.37544 25.39934 25.42789 25.46894 25.75739 25.81235 26.03313 26.32255 26.91885 27.38994 28.00696 28.65217 36.14170 36.18371 36.24049 50.44351 67.01995 67.02294 67.04254 216.02492 216.18150 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O N N N 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 -0.529843 -0.315781 -0.570096 -0.445080 -0.396955 -0.898451 -0.666538 -0.446748 -0.666973 0.834543 0.175907 0.213697 1.126226 -0.003194 0.577755 0.062009 -0.587863 -0.017561 -0.767775 -0.529724 0.230413 -0.139800 0.957108 -0.050715 0.754691 -0.821864 0.722354 0.287002 0.221770 0.172430 0.161590 0.156679 0.165161 0.200876 0.172809 0.162845 0.161336 0.170675 0.167084 -0.00000 4.2529 0.6863 -0.9652 4.4148 -142.8814 -173.9456 -169.5390 23.7192 15.8179 5.7881 19.2406 -11.8236 -7.4170 23.7192 15.8179 5.7881 257.9104 41.9603 -16.2105 4.0577 62.0049 32.2086 28.3337 -14.5358 -32.0544 30.0640 -7191.7007 -5887.4887 -1325.8183 560.3471 354.4934 0.9846 23.4412 -9.8131 37.7478 -1859.2909 -1350.5301 -1216.7688 152.5364 106.7721 47.8344 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-15T00:00:00.000 0 Single Point bixafen CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2153.0939156 RMSD=8.104e-09 Dipole=-1.6695531,0.2052774,-0.4327667 Quadrupole=22.6632892,-16.3111204,-6.3521688,9.162429,-11.3732047,-0.8031815 PG=C01 [X(C18H12Cl2F3N3O1)] 0 -0.9327185942 2.5970892361 1.8476965127 0 0.6103764329 4.654771045 -0.1211945367 0 5.0667099566 -3.2961132912 0.4895119335 0 -1.7694557933 -0.9177700117 -3.0347463347 0 -1.2033131128 0.8030277433 -1.7862862299 0 -1.2021852098 -3.0445734054 1.1261752372 0 -0.1729408872 -1.7877143799 -0.4728213608 0 -4.654076676 -0.9261397011 0.2442101928 0 -4.2596479474 -0.2371988665 -0.844440377 0 2.1378485658 -1.1882110735 0.0389457662 0 1.1607175298 -2.1805242054 -0.1720801113 0 -2.5431306676 -1.4981098889 -0.047584438 0 1.786603912 0.2565164264 0.0364667401 0 -2.9842772255 -0.5692247573 -1.0328754002 0 -1.263859406 -2.1741568212 0.2473895269 0 -3.6676839257 -1.6886115384 0.7462388008 0 3.4653376849 -1.5817960706 0.2424801106 0 1.5071247805 -3.5319591368 -0.1476132848 0 0.7578785768 0.7334867238 0.8550200586 0 2.4593295501 1.1560588354 -0.7972701409 0 3.7707527182 -2.9292605962 0.2696575303 0 2.8218113792 -3.9207607021 0.0882118387 0 -2.2984214983 0.0494246337 -2.1979524921 0 -6.0142548562 -0.7821509132 0.7522144547 0 0.3890970404 2.0726483526 0.8192283679 0 2.0977830651 2.4975902151 -0.8289827252 0 1.0558580502 2.960873057 -0.0294200716 0 -0.2559472043 -0.94694735 -1.0264347569 0 -3.8098765703 -2.3038385323 1.6194531594 0 4.24287185 -0.8459771788 0.4045519786 0 0.7464946797 -4.2790922323 -0.3300652631 0 0.2310191356 0.0605486486 1.5185485424 0 3.2567981677 0.8047478859 -1.4405130678 0 -2.9529199632 0.6942592158 -2.7806799752 0 3.1082408495 -4.9643896564 0.1129122909 0 -6.1805949635 0.2480441438 1.0673744102 0 -6.7248054528 -1.0483634664 -0.0299718275 0 -6.1349055877 -1.4510378071 1.601624631 0 2.6137614181 3.1876616546 -1.4841826044