Gaussian 16 GINC-CABRERA ALCAMI Optimization Chlorfenapyr CONF10 octanol EM64L-G16RevC.01 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 101 101 606 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C15H11BrClF3N2O)] C1[X(C15H11BrClF3N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 396.5255095999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;7;8;6;24;25;26;27;28;29;30;31;32;33;34/rA:34nBr0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1991,-1.7813,-.12;6.4555,-.8608,.6326;-3.7001,1.0166,1.0036;-2.2751,2.5942,1.2533;-2.9983,2.0902,-.7146;-.1433,2.9875,-.6265;-.1811,.8605,.3867;.222,-3.8039,-.1904;.5359,-.2779,.234;-1.528,.5709,.3226;-.357,-1.3208,.0535;.3965,2.2157,.3773;-1.6587,-.7736,.1023;1.9936,-.3714,.318;-2.6183,1.5772,.4611;2.7001,-1.0465,-.6746;2.686,.1491,1.4114;.2956,2.654,-1.9396;4.0733,-1.2006,-.5831;4.0589,.0062,1.509;-.0309,-2.6849,-.0818;4.7414,-.6709,.5096;-.25,3.6802,-2.9011;.2024,2.7011,1.3312;1.4765,2.0941,.2688;2.1824,-1.4456,-1.5374;2.1535,.6548,2.2073;1.3916,2.6404,-1.9702;-.0502,1.6527,-2.2208;4.6111,-1.7243,-1.3614;4.5848,.4103,2.3632;.1046,4.6835,-2.6616;.0796,3.4436,-3.9128;-1.3407,3.689,-2.9007; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460908/Gau-3026496.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460908/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Chlorfenapyr CONF10 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 79 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 -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 1 2 3 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 14 14 16 16 17 17 18 18 18 19 19 20 20 23 23 23 13 22 15 15 15 12 18 9 10 12 21 11 14 13 15 13 21 24 25 16 17 19 26 20 27 23 28 29 22 30 22 31 32 33 34 1.8541 1.7289 1.3338 1.3341 1.3378 1.3765 1.4241 1.354 1.3791 1.4732 1.1524 1.3847 1.4631 1.3687 1.4902 1.4129 1.4091 1.0878 1.0921 1.3929 1.3949 1.3849 1.0824 1.3838 1.0829 1.5084 1.0965 1.096 1.3859 1.0813 1.3868 1.0814 1.0907 1.0901 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 9 10 7 7 11 7 7 13 9 9 13 6 6 6 7 7 24 1 1 10 9 9 16 3 3 3 4 4 5 14 14 19 14 14 20 6 6 6 23 23 28 16 16 22 17 17 22 2 2 19 18 18 18 32 32 33 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 23 23 23 18 10 12 12 11 14 14 13 15 15 13 21 21 7 24 25 24 25 25 10 11 11 16 17 17 4 5 10 5 10 10 19 26 26 20 27 27 23 28 29 28 29 29 22 30 30 22 31 31 19 20 20 32 33 34 33 34 34 114.8519 109.5938 124.4074 125.1557 107.8473 125.0893 126.9952 107.881 124.6402 127.4765 107.3318 126.3317 126.2563 111.509 108.6211 112.1947 109.569 106.6166 108.2553 129.2371 123.425 107.3356 119.6959 121.0428 119.1877 106.7091 106.7492 110.3298 107.6152 112.4452 112.652 120.6459 120.2742 119.0737 120.6122 120.4173 118.9595 108.4778 109.6698 110.6846 110.6243 110.12 107.2683 119.1852 119.9603 120.8537 119.2022 119.9709 120.823 119.4746 119.3599 121.1653 111.6089 109.5427 111.5262 107.7693 108.5195 107.7254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 8 8 21 21 11 11 2 2 -1 -2 180.6877 estimate D2E/DX2|estimate D2E/DX2 180.1724 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 18 18 18 12 12 12 10 10 12 12 9 9 12 12 9 9 9 10 10 10 7 7 14 14 7 7 11 11 7 7 15 15 7 7 7 13 13 13 9 9 21 21 9 9 17 17 9 9 16 16 14 14 26 26 14 14 27 27 6 6 6 28 28 28 29 29 29 16 16 30 30 17 17 31 31 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 12 12 12 18 18 18 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 7 24 25 23 28 29 11 14 11 14 13 15 13 15 6 24 25 6 24 25 13 21 13 21 16 17 16 17 1 11 1 11 3 4 5 3 4 5 1 10 1 10 19 26 19 26 20 27 20 27 22 30 22 30 22 31 22 31 32 33 34 32 33 34 32 33 34 2 20 2 20 2 19 2 19 -73.2846 165.8723 46.237 -173.4241 -52.5036 65.6557 0.6505 -176.5201 -169.2818 13.5476 -1.036 179.4857 168.8036 -10.6747 120.5098 -119.2027 -2.2646 -47.8695 72.418 -170.6439 -0.0278 -176.9234 177.0734 0.1779 -131.5678 51.5768 51.8049 -125.0505 -178.4595 0.9908 0.9997 -179.55 -149.3924 -30.3934 91.4224 31.2332 150.2323 -87.952 178.8882 -0.6017 -4.2132 176.2969 -176.9891 3.9258 -0.0751 -179.1602 177.2603 -1.5205 0.3891 -178.3916 -0.1624 -179.8339 178.9335 -0.738 -0.4576 -179.7535 178.3407 -0.9552 60.4872 179.757 -61.0797 -59.8417 59.4281 178.5913 -178.2444 -58.9746 60.1887 179.9163 0.0927 -0.4151 179.7612 -179.6083 0.2155 -0.3186 179.5053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 631 A 606 A 991 631 2592.7146194446 34 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= 606 RedAO= T EigKep= 1.11D-06 NBF= 606 NBsUse= 603 1.00D-06 EigRej= 7.44D-07 NBFU= 603 Berny optimization. local minimum Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00493 0.00656 0.01153 0.01258 0.01401 0.01519 0.01805 0.01926 0.01957 0.02089 0.02176 0.02211 0.02232 0.02249 0.02264 0.02271 0.02276 0.02282 0.02286 0.02725 0.03189 0.05470 0.05692 0.05762 0.05887 0.06730 0.07624 0.08525 0.10513 0.11179 0.11341 0.11613 0.11859 0.13652 0.14240 0.15828 0.15978 0.15998 0.15999 0.16007 0.16014 0.16092 0.21017 0.21366 0.21996 0.22332 0.23035 0.23404 0.24019 0.24384 0.24702 0.24886 0.24989 0.25000 0.25021 0.25165 0.25311 0.25809 0.28766 0.29108 0.31540 0.31760 0.34011 0.34081 0.34194 0.34400 0.34732 0.34778 0.34855 0.35032 0.35564 0.35668 0.35773 0.35824 0.35841 0.37436 0.39304 0.40544 0.43143 0.43334 0.43892 0.44402 0.46118 0.47069 0.47299 0.48036 0.48420 0.48838 0.51812 0.55558 0.55998 0.56587 0.57755 0.58908 1.32597 -2.56496300e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.56605 3.33072 2.55434 2.55159 2.56879 2.63518 2.72977 2.58576 2.63255 2.80877 2.18596 2.63909 2.77643 2.60224 2.82183 2.69162 2.66446 2.05284 2.06000 2.64652 2.64923 2.62858 2.04729 2.62717 2.04832 2.85839 2.07311 2.07211 2.62897 2.04582 2.63041 2.04580 2.06604 2.06667 2.06576 1.99776 1.90909 2.17200 2.17350 1.88246 2.17285 2.22725 1.88446 2.16402 2.23323 1.87293 2.20044 2.20885 1.94119 1.87948 1.95520 1.90563 1.86342 1.91883 2.24290 2.16449 1.87578 2.09066 2.10988 2.08206 1.86229 1.85154 1.94118 1.86483 1.96883 1.96766 2.10482 2.09481 2.08347 2.10487 2.09415 2.08406 1.88274 1.90050 1.90962 1.94593 1.93434 1.89031 2.07574 2.10263 2.10480 2.07540 2.10321 2.10454 2.08028 2.07947 2.12343 1.93432 1.91494 1.93203 1.89257 1.89726 1.89174 3.15012 3.13967 -1.20372 2.99218 0.88021 -3.08380 -0.96938 1.09365 0.00145 -3.10475 -2.89466 0.28232 -0.00705 -3.09451 2.88880 -0.19866 1.97129 -2.24023 -0.16655 -0.88829 1.18336 -3.02614 0.00450 -3.09236 3.10927 0.01241 -2.27606 0.90264 0.90806 -2.19642 -3.12473 0.00967 -0.04007 3.09433 -2.56703 -0.47528 1.63898 0.63988 2.73163 -1.43729 3.12600 -0.00880 -0.06060 3.08778 -3.11451 0.04131 -0.00944 -3.13680 3.11508 -0.01124 0.01042 -3.11591 0.00213 -3.13415 3.12958 -0.00670 -0.00405 -3.13651 3.12236 -0.01009 1.05311 -3.14054 -1.05348 -1.03274 1.05679 -3.13934 -3.13990 -1.05037 1.03670 -3.13953 0.00443 -0.00325 3.14071 3.14049 -0.00347 -0.01025 3.12897 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00005 -0.00007 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00022 0.00020 0.00020 0.00012 0.00013 0.00012 0.00006 0.00002 0.00001 -0.00003 -0.00008 -0.00025 -0.00002 -0.00019 0.00000 0.00003 0.00002 -0.00006 -0.00003 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00015 0.00014 0.00011 0.00010 -0.00002 0.00007 0.00015 0.00025 0.00013 0.00007 0.00010 -0.00007 -0.00013 -0.00010 0.00005 -0.00004 0.00006 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00006 0.00006 0.00005 0.00007 0.00007 0.00006 0.00003 0.00003 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 3.56604 3.33076 2.55434 2.55160 2.56878 2.63515 2.72983 2.58572 2.63255 2.80881 2.18595 2.63910 2.77646 2.60225 2.82178 2.69160 2.66447 2.05285 2.06000 2.64651 2.64922 2.62859 2.04729 2.62718 2.04833 2.85838 2.07310 2.07210 2.62896 2.04582 2.63039 2.04580 2.06604 2.06667 2.06575 1.99777 1.90910 2.17203 2.17348 1.88246 2.17286 2.22725 1.88447 2.16400 2.23326 1.87294 2.20043 2.20885 1.94120 1.87950 1.95518 1.90563 1.86342 1.91883 2.24289 2.16451 1.87576 2.09066 2.10987 2.08207 1.86230 1.85158 1.94115 1.86488 1.96876 1.96767 2.10482 2.09481 2.08348 2.10487 2.09414 2.08407 1.88274 1.90049 1.90959 1.94595 1.93436 1.89033 2.07573 2.10263 2.10481 2.07538 2.10321 2.10455 2.08027 2.07946 2.12346 1.93433 1.91495 1.93204 1.89255 1.89726 1.89172 3.15011 3.13967 -1.20350 2.99239 0.88041 -3.08368 -0.96925 1.09377 0.00151 -3.10473 -2.89465 0.28230 -0.00714 -3.09476 2.88877 -0.19885 1.97129 -2.24021 -0.16652 -0.88835 1.18333 -3.02617 0.00449 -3.09238 3.10930 0.01243 -2.27591 0.90278 0.90816 -2.19633 -3.12475 0.00974 -0.03992 3.09458 -2.56690 -0.47521 1.63908 0.63981 2.73151 -1.43739 3.12605 -0.00885 -0.06054 3.08775 -3.11453 0.04130 -0.00944 -3.13680 3.11509 -0.01125 0.01042 -3.11592 0.00213 -3.13416 3.12958 -0.00671 -0.00405 -3.13650 3.12238 -0.01007 1.05318 -3.14048 -1.05343 -1.03268 1.05685 -3.13928 -3.13987 -1.05034 1.03672 -3.13954 0.00443 -0.00326 3.14071 3.14050 -0.00347 -0.01025 3.12897 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.000823 0.000192 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.198181e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 14 14 16 16 17 17 18 18 18 19 19 20 20 23 23 23 13 22 15 15 15 12 18 9 10 12 21 11 14 13 15 13 21 24 25 16 17 19 26 20 27 23 28 29 22 30 22 31 32 33 34 1.8871 1.7625 1.3517 1.3502 1.3593 1.3945 1.4445 1.3683 1.3931 1.4863 1.1568 1.3965 1.4692 1.377 1.4932 1.4243 1.41 1.0863 1.0901 1.4005 1.4019 1.391 1.0834 1.3902 1.0839 1.5126 1.097 1.0965 1.3912 1.0826 1.392 1.0826 1.0933 1.0936 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 9 9 10 7 7 11 7 7 13 9 9 13 6 6 6 7 7 24 1 1 10 9 9 16 3 3 3 4 4 5 14 14 19 14 14 20 6 6 6 23 23 28 16 16 22 17 17 22 2 2 19 18 18 18 32 32 33 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 23 23 23 18 10 12 12 11 14 14 13 15 15 13 21 21 7 24 25 24 25 25 10 11 11 16 17 17 4 5 10 5 10 10 19 26 26 20 27 27 23 28 29 28 29 29 22 30 30 22 31 31 19 20 20 32 33 34 33 34 34 114.4635 109.383 124.4463 124.5323 107.8571 124.4951 127.6123 107.9719 123.9893 127.9548 107.3109 126.0762 126.5578 111.2221 107.6865 112.025 109.1843 106.7662 109.9409 128.5087 124.0159 107.4741 119.7858 120.8872 119.2933 106.7014 106.0853 111.2214 106.8468 112.8058 112.7385 120.5971 120.0237 119.3742 120.6002 119.986 119.4081 107.873 108.8906 109.4133 111.4936 110.8296 108.307 118.9312 120.4717 120.5963 118.9117 120.5051 120.5811 119.1912 119.1451 121.6635 110.8284 109.7178 110.6972 108.4361 108.7051 108.3885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 8 21 11 2 -1 180.4884 -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 18 18 18 12 12 12 10 10 12 12 9 9 12 12 9 9 9 10 10 10 7 7 14 14 7 7 11 11 7 7 15 15 7 7 7 13 13 13 9 9 21 21 9 9 17 17 9 9 16 16 14 14 26 26 14 14 27 27 6 6 6 28 28 28 29 29 29 16 16 30 30 17 17 31 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 12 12 12 18 18 18 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 7 24 25 23 28 29 11 14 11 14 13 15 13 15 6 24 25 6 24 25 13 21 13 21 16 17 16 17 1 11 1 11 3 4 5 3 4 5 1 10 1 10 19 26 19 26 20 27 20 27 22 30 22 30 22 31 22 31 32 33 34 32 33 34 32 33 34 2 20 2 20 2 19 2 -68.9678 171.4395 50.4321 -176.6886 -55.5413 62.6617 0.0831 -177.8892 -165.8518 16.176 -0.4042 -177.3024 165.5159 -11.3823 112.9468 -128.356 -9.5426 -50.8955 67.8017 -173.3849 0.258 -177.1792 178.1482 0.7111 -130.4088 51.7175 52.0279 -125.8458 -179.0341 0.5541 -2.2959 177.2923 -147.0802 -27.2317 93.9068 36.6625 156.511 -82.3505 179.1068 -0.5045 -3.472 176.9168 -178.4485 2.367 -0.5408 -179.7253 178.481 -0.6442 0.5969 -178.5282 0.122 -179.5738 179.3117 -0.3841 -0.2322 -179.7086 178.898 -0.5784 60.3389 -179.9399 -60.3599 -59.1719 60.5493 -179.8707 -179.9029 -60.1817 59.3983 -179.8818 0.2539 -0.1863 179.9493 179.9366 -0.1989 -0.5874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0409944848 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.5255095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;7;8;6;24;25;26;27;28;29;30;31;32;33;34/rA:34nBr0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1991,-1.7813,-.12;6.4555,-.8608,.6326;-3.7001,1.0166,1.0036;-2.2751,2.5942,1.2534;-2.9983,2.0902,-.7146;-.1433,2.9875,-.6265;-.1811,.8605,.3867;.222,-3.8039,-.1904;.5359,-.2779,.234;-1.528,.5709,.3226;-.357,-1.3207,.0535;.3965,2.2157,.3773;-1.6587,-.7736,.1024;1.9936,-.3714,.318;-2.6183,1.5772,.4611;2.7001,-1.0465,-.6746;2.686,.1491,1.4114;.2956,2.654,-1.9396;4.0733,-1.2006,-.5831;4.0589,.0062,1.509;-.0309,-2.6849,-.0818;4.7414,-.6709,.5096;-.25,3.6802,-2.9011;.2024,2.7011,1.3312;1.4764,2.0941,.2688;2.1824,-1.4456,-1.5374;2.1535,.6548,2.2073;1.3916,2.6404,-1.9702;-.0502,1.6527,-2.2208;4.6111,-1.7243,-1.3614;4.5848,.4103,2.3632;.1046,4.6835,-2.6616;.0796,3.4436,-3.9128;-1.3407,3.689,-2.9007; 0.000000 9.727523 0.000000 3.056382 10.334289 0.000000 4.678178 9.409859 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0.000000 8.133480 1.762543 8.683013 7.783211 8.317123 6.122622 5.160859 5.612769 4.245749 6.418748 5.201716 5.210908 6.455621 2.776856 7.709554 2.396358 2.396126 5.880318 1.391193 1.391951 5.273773 0.000000 6.682373 8.637293 5.890244 4.772568 3.889854 2.390775 4.308181 7.718483 4.990438 4.628208 5.645304 3.676047 5.436070 5.492503 4.637155 5.744922 6.229230 1.512597 6.649135 7.072695 6.742157 7.244473 0.000000 5.830290 7.355496 4.189989 2.362447 3.802840 2.011245 2.109611 6.764318 3.257756 2.900476 4.311737 1.086318 4.140152 3.796935 3.081537 5.004077 3.703584 3.299443 5.902128 4.842079 5.644926 5.814896 4.394484 0.000000 6.148263 5.801256 5.347546 3.860679 4.633252 2.067132 2.081425 6.089933 2.582482 3.390720 3.921546 1.090107 4.285280 2.542126 4.131251 3.521647 2.559511 2.612352 4.284136 3.530857 5.064150 4.267912 3.994686 1.782180 0.000000 5.638738 4.868132 6.924154 6.620591 6.296331 4.974005 3.836786 3.367177 2.693963 4.631951 3.018173 4.495050 4.251901 2.157171 6.011613 1.083381 3.402548 4.278604 2.141710 3.878314 2.946475 3.377683 5.526917 5.464143 4.069379 0.000000 6.382601 4.868253 6.033711 4.994009 6.163020 4.381202 2.967601 5.441309 2.717050 4.157926 3.869022 3.029628 4.605903 2.158514 5.204238 3.402472 1.083926 4.944358 3.878345 2.141851 4.619755 3.378341 6.412588 3.134724 2.503858 4.301867 0.000000 6.606119 6.480533 6.167136 4.892579 4.670580 2.077575 3.335810 6.607265 3.656237 4.253094 4.668973 2.616980 4.968355 3.678420 4.839182 3.882870 4.295023 1.097043 4.625591 4.977231 5.670525 5.105924 2.169664 3.560254 2.365132 3.933003 4.654141 0.000000 5.006270 7.355768 4.928622 4.211063 3.396023 2.083738 2.647935 5.567160 2.991455 3.068123 3.545400 2.677715 3.578224 3.635218 3.705571 3.899332 4.641380 1.096516 5.032282 5.628724 4.588800 5.774938 2.160984 3.679107 2.969155 3.604628 4.940176 1.778074 0.000000 8.010612 2.866822 9.139646 8.531978 8.519023 6.604291 5.736960 5.077549 4.634036 6.799933 5.233764 6.012298 6.559139 3.407472 8.163009 2.152715 3.877136 5.915437 1.082604 3.409475 4.982978 2.154212 7.109199 6.872468 5.208774 2.471431 4.960921 5.172301 5.570452 0.000000 8.554059 2.866245 8.484760 7.337987 8.416779 6.161228 5.193661 6.644918 4.647932 6.485500 5.769625 5.005101 6.795914 3.408477 7.585767 3.877509 2.152381 6.403985 3.409217 1.082592 6.128921 2.154725 7.806903 5.208864 4.094975 4.960859 2.472058 5.728780 6.507731 4.300707 0.000000 7.596251 8.854903 6.469166 5.060270 4.511395 2.653563 4.885134 8.623682 5.666176 5.320106 6.473773 3.952423 6.273943 6.039964 5.197853 6.358074 6.576188 2.158540 7.132438 7.327299 7.622431 7.567536 1.093303 4.499693 4.188467 6.277554 6.688393 2.514406 3.072269 7.618932 7.948424 0.000000 7.082737 8.693357 6.692270 5.764308 4.674686 3.344552 4.993147 7.816418 5.444972 5.323927 6.008534 4.509475 5.929365 5.830975 5.480734 5.822908 6.684362 2.144814 6.650102 7.418609 6.942670 7.386856 1.093636 5.334777 4.681050 5.463087 7.020133 2.506584 2.494107 6.948689 8.218521 1.774149 0.000000 6.248989 9.506092 5.294308 4.395998 3.170124 2.651714 4.434009 7.847925 5.252375 4.421457 5.708217 3.983181 5.234295 6.004442 4.155380 6.360819 6.796883 2.156786 7.395513 7.774468 6.848122 8.025561 1.093152 4.583826 4.547524 6.071584 6.878946 3.077247 2.503576 7.888862 8.516316 1.776753 1.773497 0.000000 C15H11BrClF3N2O 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 0 396.5255095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;7;8;6;24;25;26;27;28;29;30;31;32;33;34/rA:34nBr0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1823,-2.1289,.2772;-6.4771,-.2144,-.2015;3.8631,.4621,-1.3519;2.5425,2.1487,-1.6844;3.3415,1.7604,.302;.5119,2.9187,.2101;.3462,.6879,-.5965;-.4648,-3.7523,.8563;-.4702,-.3392,-.208;1.6751,.2775,-.5172;.3396,-1.4261,.1284;-.092,2.1005,-.7441;1.692,-1.0226,-.0638;-1.9382,-.2807,-.2077;2.8412,1.1627,-.8116;-2.65,-.6736,.9326;-2.6426,.1222,-1.351;.0666,2.6871,1.5647;-4.0408,-.6555,.9403;-4.0326,.1453,-1.3542;-.1075,-2.7027,.5266;-4.7148,-.243,-.2047;.7485,3.7002,2.4571;.2016,2.4647,-1.7245;-1.1785,2.1034,-.6564;-2.1176,-.9829,1.824;-2.1035,.4057,-2.2475;-1.0251,2.7888,1.602;.3277,1.6652,1.8645;-4.5889,-.9531,1.8252;-4.5751,.4522,-2.2394;.4868,4.7191,2.1593;.4326,3.5509,3.4934;1.8349,3.5889,2.4083; 0.2921620 0.1162950 0.0940550 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= 618 618 618 618 618 MxSgAt= 34 MxSgA2= 34. 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= 606 RedAO= T EigKep= 1.36D-06 NBF= 606 NBsUse= 603 1.00D-06 EigRej= 7.20D-07 NBFU= 603 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= 617 617 617 617 617 MxSgAt= 34 MxSgA2= 34. 1 -1.19524470e+00 2.49091356e+00 -1.67501571e-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 17 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.012938410 -0.008082777 -0.001852356 0.014900096 -0.001593133 0.000945095 -0.014590377 -0.005284825 0.006138686 0.005183325 0.013249499 0.007986266 -0.005469626 0.007515414 -0.014131975 -0.006162715 0.009036586 0.000750764 0.002333949 0.006548290 0.002917824 0.002319953 -0.009846146 -0.001067824 0.009851320 -0.003156695 -0.000353168 -0.006628555 0.002813529 0.001110163 0.001568615 -0.010554351 -0.001979315 0.008546337 0.000417013 0.009799335 0.001326098 -0.000241290 0.000047296 -0.002656583 0.000929655 -0.000177542 0.011466789 -0.009433150 0.000052979 -0.000802548 -0.002136795 -0.004729833 -0.001376077 0.002351305 0.004120534 0.003538197 -0.002575554 -0.010216739 0.001162587 -0.002407691 -0.004379638 0.001226692 0.002321664 0.004553545 -0.001478802 0.008423191 0.000728774 -0.007033419 0.000832662 -0.000521751 -0.001173142 0.001796400 -0.002599731 -0.002824046 0.000554409 -0.000261502 -0.000502321 -0.000003456 -0.000832466 -0.000871465 -0.000439688 -0.000182514 -0.001055669 0.000327027 0.000148358 0.001205073 0.000496603 0.001377983 -0.001474706 -0.001381750 0.001879778 0.001226678 -0.000366542 -0.000370023 0.001200594 0.000010871 0.000536617 0.000828163 0.001314223 0.001742636 0.000952828 -0.000947229 -0.002370120 -0.001798831 -0.000487268 0.001189863 0.014900096 0.005106084 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4097.17439521049 -4097.17439844225 -0.000003231762 -4097.17439841584 0.000000026410 -4097.17439848756 -0.000000071717 -4097.17439848991 -0.000000002354 -4097.17439849123 -0.000000001315 -4097.17439849115 0.000000000076 -4097.17439849128 -0.000000000126 -4097.17439849129 -0.000000000016 -4097.17439849 9 4.088985916320e+03 -1.489008192795e+04 4.125780040513e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548939234 LenY= 7548540442 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) PT36697.600S 2024-08-21T23:50:22.000 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 Br Cl F F F O N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.032892 0.367707 -0.096425 -0.096898 -0.053764 -0.150403 0.624079 -0.247258 0.133331 -0.882812 1.760718 -0.317726 0.324698 0.362446 0.813897 -0.785127 -0.398277 -0.160170 -0.483357 -0.623395 -2.165048 0.668702 -0.541838 0.238231 0.201967 0.169113 0.179923 0.171930 0.179321 0.183774 0.183520 0.156308 0.161402 0.154323 -0.00000 -482.85419 -101.56420 -62.50683 -56.32744 -56.32324 -56.32305 -24.73095 -24.72799 -24.72357 -19.14992 -14.40794 -14.32849 -10.45512 -10.27507 -10.26033 -10.25721 -10.25236 -10.25217 -10.23233 -10.22844 -10.22185 -10.21430 -10.20047 -10.19954 -10.19822 -10.19770 -10.15954 -9.47877 -8.71655 -7.24326 -7.23373 -7.23328 -6.54871 -6.53472 -6.53425 -2.65951 -2.65553 -2.65519 -2.64407 -2.64407 -1.33521 -1.24889 -1.24223 -1.07399 -1.02513 -0.92979 -0.90781 -0.87017 -0.86243 -0.82306 -0.80115 -0.77534 -0.76992 -0.76510 -0.72037 -0.70350 -0.65889 -0.64960 -0.63769 -0.62650 -0.61381 -0.61227 -0.60024 -0.57059 -0.54734 -0.52711 -0.52122 -0.51002 -0.50030 -0.49035 -0.49023 -0.48503 -0.47822 -0.46494 -0.45662 -0.45085 -0.44806 -0.44465 -0.43924 -0.43252 -0.43006 -0.42800 -0.41132 -0.39261 -0.39064 -0.38886 -0.38713 -0.37910 -0.37518 -0.36629 -0.35707 -0.35470 -0.34336 -0.34149 -0.32712 -0.31188 -0.29753 -0.28184 -0.28047 -0.27039 -0.24652 -0.06238 -0.03863 -0.03219 -0.03043 -0.01561 -0.00453 0.00185 0.00543 0.00948 0.01633 0.01851 0.02915 0.03440 0.03542 0.03777 0.04220 0.04712 0.05174 0.05726 0.06113 0.06191 0.06703 0.06812 0.07159 0.07346 0.07625 0.08405 0.08513 0.09003 0.09126 0.09575 0.09772 0.10072 0.10707 0.10914 0.11070 0.11386 0.11685 0.12185 0.12278 0.12673 0.12872 0.13507 0.13743 0.14232 0.14456 0.14841 0.15330 0.15514 0.15930 0.16380 0.16481 0.16920 0.17133 0.17566 0.17654 0.18124 0.18636 0.18785 0.18906 0.19006 0.19771 0.19997 0.20055 0.20425 0.20620 0.20778 0.21083 0.21263 0.21402 0.22153 0.22531 0.22795 0.23025 0.23160 0.23456 0.23929 0.24142 0.24273 0.24889 0.25160 0.25595 0.25824 0.26146 0.26336 0.26771 0.27047 0.27385 0.27867 0.28157 0.28401 0.28829 0.29259 0.29608 0.29883 0.30273 0.30520 0.30908 0.31757 0.32507 0.32679 0.32828 0.33185 0.33330 0.33858 0.34137 0.34423 0.35002 0.35515 0.35690 0.36459 0.36991 0.37164 0.38298 0.38619 0.39049 0.40197 0.40596 0.41233 0.41358 0.41884 0.42272 0.42928 0.43569 0.44455 0.45039 0.45384 0.46107 0.46393 0.46619 0.47340 0.48831 0.50391 0.50527 0.50875 0.51785 0.52143 0.52543 0.53314 0.55171 0.55856 0.55950 0.56937 0.57648 0.58006 0.58289 0.58812 0.59262 0.60248 0.60630 0.61340 0.61778 0.62571 0.63091 0.63377 0.63982 0.64951 0.65775 0.66112 0.66261 0.66755 0.67394 0.67507 0.68208 0.69262 0.69667 0.70442 0.70688 0.71385 0.72050 0.72514 0.73068 0.73421 0.73696 0.74473 0.75166 0.75725 0.76234 0.76943 0.77201 0.78061 0.78770 0.79659 0.80062 0.80447 0.81472 0.82016 0.83723 0.84231 0.84536 0.85652 0.85720 0.86242 0.86661 0.87232 0.87959 0.89119 0.90195 0.90940 0.91901 0.92828 0.93387 0.94303 0.94641 0.95044 0.95300 0.96847 0.97080 0.98368 0.99328 0.99974 1.01165 1.01878 1.02850 1.03296 1.04059 1.05074 1.05806 1.07042 1.08511 1.09225 1.09339 1.10869 1.13157 1.13663 1.14229 1.15561 1.16072 1.17360 1.18335 1.21096 1.21337 1.22368 1.23958 1.25492 1.26516 1.27719 1.28517 1.28966 1.29823 1.31002 1.32025 1.33081 1.36217 1.37781 1.38580 1.41120 1.43025 1.43555 1.44136 1.45948 1.46323 1.47390 1.47507 1.48363 1.48856 1.50201 1.51226 1.52113 1.52226 1.52980 1.53541 1.53845 1.55106 1.55352 1.56807 1.57736 1.58948 1.58997 1.59741 1.61570 1.61754 1.62459 1.63055 1.63258 1.64801 1.66432 1.66733 1.67644 1.68638 1.69323 1.70211 1.71001 1.72058 1.72825 1.73592 1.75467 1.76360 1.77673 1.77956 1.78277 1.79562 1.80404 1.82924 1.83818 1.84697 1.87449 1.89224 1.89889 1.90272 1.91403 1.91572 1.93401 1.93717 1.94474 1.95910 1.96546 1.97196 1.97799 1.99261 2.00271 2.02621 2.04518 2.05218 2.05897 2.06829 2.07471 2.07933 2.08200 2.09689 2.09814 2.11488 2.11695 2.13437 2.14951 2.16225 2.18383 2.19774 2.20331 2.24443 2.25224 2.26885 2.27594 2.29069 2.29502 2.32879 2.34029 2.34533 2.35136 2.36948 2.40981 2.41583 2.42474 2.44382 2.45961 2.47679 2.50532 2.51874 2.52509 2.53454 2.55145 2.56280 2.58269 2.59821 2.62447 2.62674 2.64151 2.65015 2.66619 2.67126 2.67931 2.69977 2.70577 2.73293 2.73521 2.75248 2.76629 2.77420 2.78069 2.80707 2.81278 2.82139 2.83855 2.84692 2.86632 2.87303 2.87849 2.89370 2.90858 2.92141 2.93130 2.94243 2.95219 2.96645 2.98196 2.99214 2.99648 3.01142 3.02750 3.05785 3.06383 3.08330 3.09767 3.10576 3.12918 3.15167 3.16421 3.19037 3.20734 3.25059 3.25982 3.28750 3.30194 3.33478 3.36314 3.37742 3.45003 3.49419 3.50457 3.59627 3.63661 3.65768 3.70410 3.70898 3.73655 3.74297 3.75095 3.76314 3.77173 3.79367 3.80474 3.81205 3.81833 3.82693 3.84991 3.89752 3.91515 3.92727 3.96768 3.97952 3.99467 4.02017 4.04547 4.05690 4.10259 4.11507 4.14087 4.14266 4.14637 4.15759 4.17333 4.19389 4.21241 4.23323 4.26069 4.38034 4.42453 4.59355 4.64679 4.68893 4.82932 4.90261 4.91469 4.92871 5.12929 5.17582 5.40155 5.69296 6.34107 6.36213 6.37455 6.40434 6.40997 6.44777 6.48604 6.73544 6.74636 6.77927 7.56260 7.68121 7.79684 9.77353 23.48487 23.58326 23.66460 23.84344 23.85874 23.87085 23.93005 23.94730 23.97793 23.99358 24.04852 24.06273 24.08682 24.16292 24.54443 25.82787 26.11386 26.59706 35.55668 35.88943 48.02160 49.93280 66.75632 66.77251 66.82323 215.76466 289.75900 289.87512 290.014531020 .83800 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 Br Cl F F F O N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.037663 0.376036 -0.095338 -0.106764 -0.066777 -0.158968 0.597807 -0.241036 0.213712 -0.801487 1.696575 -0.307042 0.347787 0.358398 0.770607 -0.775609 -0.443087 -0.182054 -0.523514 -0.629151 -2.147985 0.682236 -0.537555 0.236671 0.207760 0.173430 0.183360 0.175981 0.183894 0.186571 0.186369 0.157919 0.162947 0.155970 -0.00000 -1.29963369e+00 2.26963958e+00 -2.42912495e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3033 5.7688 -0.6174 6.6763 -168.9287 -177.7609 -141.1407 -11.1552 3.2958 4.5765 -6.3186 -15.1508 21.4694 -11.1552 3.2958 4.5765 198.7232 78.2490 -8.0397 56.7851 -19.8107 7.7650 22.0001 14.8509 -15.5047 9.0935 -9192.4420 -3720.6026 -993.0463 -220.5004 -0.4467 -265.8783 96.2897 -1.4030 -26.6299 -1998.8806 -1538.3525 -702.5160 -60.8483 11.6963 -46.2999 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4097.1743985 5.827E-9 1.022E-5 -3.1650466,-13.304014,16.4690606,7.6671729,0.3937972,0.4133428 C01 [X(C15H11Br1Cl1F3N2O1)] 1.5208515 2.1414007 0.0270542 -0.000006665 0.000002374 -0.000000072 0.000008188 -0.000004519 0.000008082 0.000009469 0.000001400 -0.000001568 0.000010313 -0.000003226 0.000000229 0.000008557 -0.000004508 -0.000003636 0.000011175 -0.000005070 0.000029586 0.000018455 -0.000024676 -0.000014972 -0.000005836 0.000008570 0.000008519 -0.000021859 0.000027411 0.000014764 -0.000003780 0.000019442 0.000004386 -0.000012817 0.000003009 0.000006466 -0.000020983 0.000015215 -0.000026591 0.000000706 -0.000013067 -0.000009970 0.000017287 -0.000004703 0.000002612 -0.000022476 0.000017089 -0.000011552 -0.000009137 0.000000215 0.000005367 -0.000010935 -0.000002566 0.000001411 0.000006853 -0.000005642 -0.000030065 0.000011633 -0.000003555 0.000005475 0.000012361 -0.000001331 0.000004167 0.000003973 -0.000011304 -0.000000812 -0.000020278 0.000000474 0.000004745 0.000006840 -0.000006670 0.000006052 -0.000000448 0.000004566 0.000003241 0.000002728 0.000005242 0.000001463 -0.000000536 -0.000002202 0.000003947 -0.000003121 0.000003418 0.000000961 0.000001098 -0.000003250 0.000000110 0.000001627 -0.000000210 -0.000000067 -0.000002070 -0.000004168 0.000006971 -0.000004482 0.000000838 0.000003644 0.000005652 -0.000003297 -0.000008102 0.000003746 -0.000003564 -0.000007222 0.000004762 -0.000001731 -0.000007566 396.5255095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;7;8;6;24;25;26;27;28;29;30;31;32;33;34/rA:34nBr0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2845,-1.7318,-.1853;6.498,-.7429,.5376;-3.7496,1.1003,1.077;-2.2724,2.6757,1.2655;-3.0334,2.119,-.6956;-.1032,2.9922,-.6052;-.2028,.877,.4766;.191,-3.7706,-.3773;.5151,-.2673,.2586;-1.5636,.5941,.3819;-.3912,-1.3022,.0181;.3755,2.2462,.4714;-1.7,-.745,.0914;1.9802,-.3557,.3247;-2.6403,1.6212,.5066;2.6886,-.9595,-.7217;2.68,.1173,1.4436;.3654,2.5469,-1.897;4.073,-1.081,-.6619;4.0636,.0022,1.5135;-.0662,-2.6572,-.1974;4.7436,-.5952,.4561;-.1727,3.5009,-2.9401;.0855,2.7597,1.3837;1.4589,2.1298,.4385;2.1603,-1.3252,-1.5939;2.1406,.5649,2.2704;1.4623,2.5339,-1.8918;.0097,1.5262,-2.0817;4.6193,-1.542,-1.475;4.602,.3638,2.3804;.1833,4.5183,-2.757;.1641,3.1902,-3.9331;-1.2658,3.5053,-2.9325; Gaussian 16 GINC-CABRERA ALCAMI Optimization Chlorfenapyr CONF10 octanol EM64L-G16RevC.01 96 C1[X(C15H11BrClF3N2O)] 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 0 396.5255095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;7;8;6;24;25;26;27;28;29;30;31;32;33;34/rA:34nBr0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2845,-1.7318,-.1853;6.498,-.7429,.5376;-3.7496,1.1003,1.077;-2.2724,2.6757,1.2655;-3.0334,2.119,-.6956;-.1032,2.9922,-.6052;-.2028,.877,.4766;.191,-3.7706,-.3773;.5151,-.2673,.2586;-1.5636,.5941,.3819;-.3912,-1.3022,.0181;.3755,2.2462,.4714;-1.7,-.745,.0914;1.9802,-.3557,.3247;-2.6403,1.6212,.5066;2.6886,-.9595,-.7217;2.68,.1173,1.4436;.3654,2.5469,-1.897;4.073,-1.0811,-.6619;4.0636,.0022,1.5135;-.0662,-2.6572,-.1974;4.7436,-.5952,.4561;-.1727,3.5009,-2.9401;.0856,2.7597,1.3837;1.4589,2.1298,.4385;2.1603,-1.3252,-1.5939;2.1406,.5649,2.2704;1.4623,2.5339,-1.8918;.0097,1.5262,-2.0817;4.6193,-1.542,-1.475;4.602,.3638,2.3804;.1833,4.5183,-2.757;.1641,3.1902,-3.9331;-1.2658,3.5053,-2.9325; Optimization Chlorfenapyr CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 79 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 24.5000000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 14 14 16 16 17 17 18 18 18 19 19 20 20 23 23 23 13 22 15 15 15 12 18 9 10 12 21 11 14 13 15 13 21 24 25 16 17 19 26 20 27 23 28 29 22 30 22 31 32 33 34 1.8871 1.7625 1.3517 1.3502 1.3593 1.3945 1.4445 1.3683 1.3931 1.4863 1.1568 1.3965 1.4692 1.377 1.4932 1.4243 1.41 1.0863 1.0901 1.4005 1.4019 1.391 1.0834 1.3902 1.0839 1.5126 1.097 1.0965 1.3912 1.0826 1.392 1.0826 1.0933 1.0936 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 9 9 10 7 7 11 7 7 13 9 9 13 6 6 6 7 7 24 1 1 10 9 9 16 3 3 3 4 4 5 14 14 19 14 14 20 6 6 6 23 23 28 16 16 22 17 17 22 2 2 19 18 18 18 32 32 33 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 23 23 23 18 10 12 12 11 14 14 13 15 15 13 21 21 7 24 25 24 25 25 10 11 11 16 17 17 4 5 10 5 10 10 19 26 26 20 27 27 23 28 29 28 29 29 22 30 30 22 31 31 19 20 20 32 33 34 33 34 34 114.4635 109.383 124.4463 124.5323 107.8571 124.4951 127.6123 107.9719 123.9893 127.9548 107.3109 126.0762 126.5578 111.2221 107.6865 112.025 109.1843 106.7662 109.9409 128.5087 124.0159 107.4741 119.7858 120.8872 119.2933 106.7014 106.0853 111.2214 106.8468 112.8058 112.7385 120.5971 120.0237 119.3742 120.6002 119.986 119.4081 107.873 108.8906 109.4133 111.4936 110.8296 108.307 118.9312 120.4717 120.5963 118.9117 120.5051 120.5811 119.1912 119.1451 121.6635 110.8284 109.7178 110.6972 108.4361 108.7051 108.3885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 8 8 21 21 11 11 2 2 -1 -2 180.4884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.89 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 18 18 18 12 12 12 10 10 12 12 9 9 12 12 9 9 9 10 10 10 7 7 14 14 7 7 11 11 7 7 15 15 7 7 7 13 13 13 9 9 21 21 9 9 17 17 9 9 16 16 14 14 26 26 14 14 27 27 6 6 6 28 28 28 29 29 29 16 16 30 30 17 17 31 31 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 12 12 12 18 18 18 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 7 24 25 23 28 29 11 14 11 14 13 15 13 15 6 24 25 6 24 25 13 21 13 21 16 17 16 17 1 11 1 11 3 4 5 3 4 5 1 10 1 10 19 26 19 26 20 27 20 27 22 30 22 30 22 31 22 31 32 33 34 32 33 34 32 33 34 2 20 2 20 2 19 2 19 -68.9678 171.4395 50.4321 -176.6886 -55.5413 62.6617 0.0831 -177.8892 -165.8518 16.176 -0.4042 -177.3024 165.5159 -11.3823 112.9468 -128.356 -9.5426 -50.8955 67.8017 -173.3849 0.258 -177.1792 178.1482 0.7111 -130.4088 51.7175 52.0279 -125.8458 -179.0341 0.5541 -2.2959 177.2923 -147.0802 -27.2317 93.9068 36.6625 156.511 -82.3505 179.1068 -0.5045 -3.472 176.9168 -178.4485 2.367 -0.5408 -179.7253 178.481 -0.6442 0.5969 -178.5282 0.122 -179.5738 179.3117 -0.3841 -0.2322 -179.7086 178.898 -0.5784 60.3389 -179.9399 -60.3599 -59.1719 60.5493 -179.8707 -179.9029 -60.1817 59.3983 -179.8818 0.2539 -0.1863 179.9493 179.9366 -0.1989 -0.5874 179.277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00250 0.00316 0.00478 0.00555 0.00817 0.01066 0.01170 0.01335 0.01462 0.01636 0.01667 0.01780 0.01793 0.02175 0.02340 0.02435 0.02607 0.02724 0.02903 0.03030 0.04318 0.04369 0.04430 0.04471 0.04761 0.06133 0.06298 0.08321 0.08809 0.09655 0.10243 0.10667 0.11370 0.11721 0.11770 0.12097 0.12198 0.12363 0.12390 0.12798 0.13521 0.13701 0.15307 0.15445 0.16090 0.16546 0.17699 0.17949 0.18608 0.19288 0.19561 0.20235 0.21331 0.21820 0.22986 0.23220 0.23672 0.24052 0.24753 0.25301 0.25534 0.27321 0.28828 0.29296 0.30695 0.31859 0.32040 0.32222 0.32604 0.32711 0.33292 0.33382 0.33525 0.34128 0.34706 0.34850 0.35716 0.35786 0.36052 0.36129 0.36236 0.37751 0.38755 0.41176 0.41433 0.42266 0.44678 0.45242 0.46217 0.46325 0.46863 0.50520 0.50681 0.52710 0.58615 1.20980 Angle between quadratic step and forces= 71.19 degrees. 1 2 0.00037180 0.00000014 0.00000011 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 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 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 3.56605 3.33072 2.55434 2.55159 2.56879 2.63518 2.72977 2.58576 2.63255 2.80877 2.18596 2.63909 2.77643 2.60224 2.82183 2.69162 2.66446 2.05284 2.06000 2.64652 2.64923 2.62858 2.04729 2.62717 2.04832 2.85839 2.07311 2.07211 2.62897 2.04582 2.63041 2.04580 2.06604 2.06667 2.06576 1.99776 1.90909 2.17200 2.17350 1.88246 2.17285 2.22725 1.88446 2.16402 2.23323 1.87293 2.20044 2.20885 1.94119 1.87948 1.95520 1.90563 1.86342 1.91883 2.24290 2.16449 1.87578 2.09066 2.10988 2.08206 1.86229 1.85154 1.94118 1.86483 1.96883 1.96766 2.10482 2.09481 2.08347 2.10487 2.09415 2.08406 1.88274 1.90050 1.90962 1.94593 1.93434 1.89031 2.07574 2.10263 2.10480 2.07540 2.10321 2.10454 2.08028 2.07947 2.12343 1.93432 1.91494 1.93203 1.89257 1.89726 1.89174 3.15012 3.13967 -1.20372 2.99218 0.88021 -3.08380 -0.96938 1.09365 0.00145 -3.10475 -2.89466 0.28232 -0.00705 -3.09451 2.88880 -0.19866 1.97129 -2.24023 -0.16655 -0.88829 1.18336 -3.02614 0.00450 -3.09236 3.10927 0.01241 -2.27606 0.90264 0.90806 -2.19642 -3.12473 0.00967 -0.04007 3.09433 -2.56703 -0.47528 1.63898 0.63988 2.73163 -1.43729 3.12600 -0.00880 -0.06060 3.08778 -3.11451 0.04131 -0.00944 -3.13680 3.11508 -0.01124 0.01042 -3.11591 0.00213 -3.13415 3.12958 -0.00670 -0.00405 -3.13651 3.12236 -0.01009 1.05311 -3.14054 -1.05348 -1.03274 1.05679 -3.13934 -3.13990 -1.05037 1.03670 -3.13953 0.00443 -0.00325 3.14071 3.14049 -0.00347 -0.01025 3.12897 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 -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 0.00001 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 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 -0.00002 0.00001 -0.00004 -0.00009 0.00009 -0.00008 0.00001 0.00004 -0.00001 0.00002 0.00006 0.00003 -0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00004 0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00006 -0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00005 -0.00003 0.00004 -0.00007 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00005 0.00003 0.00003 0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00003 0.00041 0.00039 0.00043 0.00043 0.00045 0.00043 0.00006 0.00000 -0.00004 -0.00009 -0.00008 -0.00025 0.00002 -0.00015 0.00006 0.00010 0.00002 -0.00006 -0.00001 -0.00009 -0.00001 -0.00007 0.00005 -0.00001 0.00027 0.00026 0.00020 0.00019 -0.00000 0.00007 0.00017 0.00025 0.00010 0.00004 0.00005 -0.00011 -0.00017 -0.00016 0.00004 -0.00004 0.00009 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00005 -0.00002 -0.00006 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00004 0.00004 0.00023 0.00023 0.00020 0.00024 0.00024 0.00021 0.00018 0.00018 0.00015 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00002 0.00006 -0.00002 0.00001 -0.00004 -0.00009 0.00009 -0.00008 0.00001 0.00004 -0.00001 0.00002 0.00006 0.00003 -0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00004 0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00006 -0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00005 -0.00003 0.00004 -0.00007 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00005 0.00003 0.00003 0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00003 0.00041 0.00039 0.00043 0.00043 0.00045 0.00043 0.00006 0.00000 -0.00004 -0.00009 -0.00008 -0.00025 0.00002 -0.00015 0.00006 0.00010 0.00002 -0.00006 -0.00001 -0.00009 -0.00001 -0.00007 0.00005 -0.00001 0.00027 0.00026 0.00020 0.00019 -0.00000 0.00007 0.00017 0.00025 0.00010 0.00004 0.00005 -0.00011 -0.00017 -0.00016 0.00004 -0.00004 0.00009 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00005 -0.00002 -0.00006 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00004 0.00004 0.00023 0.00023 0.00020 0.00024 0.00024 0.00021 0.00018 0.00018 0.00015 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00002 3.56607 3.33079 2.55432 2.55160 2.56876 2.63510 2.72986 2.58569 2.63256 2.80882 2.18595 2.63911 2.77649 2.60227 2.82183 2.69160 2.66447 2.05286 2.06002 2.64650 2.64922 2.62860 2.04729 2.62719 2.04832 2.85836 2.07310 2.07210 2.62896 2.04582 2.63039 2.04580 2.06604 2.06668 2.06576 1.99780 1.90911 2.17203 2.17347 1.88247 2.17287 2.22723 1.88445 2.16401 2.23326 1.87293 2.20042 2.20888 1.94123 1.87951 1.95522 1.90561 1.86341 1.91877 2.24288 2.16452 1.87576 2.09067 2.10985 2.08208 1.86230 1.85159 1.94115 1.86487 1.96876 1.96766 2.10481 2.09481 2.08348 2.10487 2.09414 2.08408 1.88273 1.90048 1.90957 1.94596 1.93437 1.89033 2.07573 2.10263 2.10482 2.07538 2.10321 2.10456 2.08027 2.07946 2.12346 1.93435 1.91495 1.93204 1.89255 1.89727 1.89170 3.15012 3.13970 -1.20331 2.99257 0.88064 -3.08337 -0.96893 1.09409 0.00151 -3.10475 -2.89470 0.28223 -0.00714 -3.09477 2.88882 -0.19881 1.97135 -2.24013 -0.16653 -0.88835 1.18335 -3.02623 0.00449 -3.09243 3.10932 0.01240 -2.27579 0.90290 0.90826 -2.19624 -3.12474 0.00974 -0.03990 3.09458 -2.56694 -0.47524 1.63903 0.63977 2.73147 -1.43745 3.12604 -0.00884 -0.06051 3.08779 -3.11451 0.04132 -0.00942 -3.13677 3.11507 -0.01129 0.01040 -3.11597 0.00213 -3.13416 3.12958 -0.00672 -0.00405 -3.13651 3.12240 -0.01005 1.05334 -3.14031 -1.05328 -1.03251 1.05703 -3.13912 -3.13972 -1.05019 1.03685 -3.13956 0.00441 -0.00327 3.14070 3.14051 -0.00345 -0.01022 3.12900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.002077 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.563964e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 631 A 606 A 606 991 631 101 101 2578.1837605457 34 34 34 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 -0.0415832402 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.858957 0.000000 3.135368 10.426046 0.000000 4.749176 9.441247 2.167781 0.000000 3.892605 10.027904 2.166358 2.175973 0.000000 5.710805 7.670199 4.439095 2.881897 3.058878 0.000000 4.091544 6.894107 3.604193 2.853243 3.305909 2.377883 0.000000 4.033940 7.055696 6.431857 7.093725 6.721990 6.772965 4.741700 0.000000 4.096219 6.008266 4.552821 4.176771 4.381428 3.428200 1.368328 3.575211 0.000000 2.948426 8.173211 2.349065 2.369803 2.376295 2.976222 1.393087 4.765014 2.253504 0.000000 2.932075 6.931428 4.262889 4.573671 4.381257 4.348957 2.234864 2.566706 1.396546 2.258962 0.000000 5.445301 6.813483 4.323959 2.797654 3.605363 1.394479 1.486340 6.079078 2.526321 2.549004 3.658474 0.000000 1.887072 8.210165 2.928745 3.661567 3.255764 4.123302 2.240703 3.598545 2.272195 1.377044 1.424343 3.660498 0.000000 5.465427 4.539395 5.959586 5.306523 5.683413 4.051330 2.511582 3.918568 1.469225 3.669304 2.571673 3.060422 3.708065 0.000000 3.483682 9.439247 1.351700 1.350243 1.359347 3.090813 2.548789 6.153736 3.685756 1.493246 3.720672 3.080157 2.579807 5.028963 0.000000 6.046725 4.017987 6.994946 6.463400 6.497648 4.839775 3.628911 3.776099 2.482787 4.659732 3.185967 4.129173 4.468476 1.400476 6.047038 0.000000 6.453486 4.017255 6.514601 5.577010 6.420683 4.495308 3.134064 4.962472 2.497739 4.400237 3.671406 3.284438 4.664331 1.401913 5.607582 2.418253 0.000000 5.878644 7.372841 5.279240 4.120192 3.630121 1.444532 2.957264 6.499961 3.548007 3.567566 4.365263 2.387383 4.365289 3.996031 3.958375 4.367302 4.734894 0.000000 7.401620 2.726503 8.305150 7.621828 7.793736 5.833928 4.838654 4.731232 3.764038 5.972178 4.521147 5.101554 5.831637 2.424722 7.330517 1.390985 2.794552 5.332325 0.000000 7.738771 2.726497 7.902121 6.881491 7.728466 5.548975 4.476949 5.727706 3.773557 5.770333 4.876870 4.441139 5.983354 2.425358 6.969823 2.794968 1.390237 5.637750 2.430220 0.000000 3.348746 6.877077 5.413912 5.953720 5.644885 5.664197 3.600449 1.156760 2.501479 3.626125 1.409970 4.968428 2.531633 3.123639 5.042439 3.278155 4.234629 5.491546 4.453445 5.201489 0.000000 8.133480 1.762543 8.683013 7.783211 8.317123 6.122622 5.160859 5.612769 4.245749 6.418748 5.201716 5.210908 6.455621 2.776856 7.709554 2.396358 2.396126 5.880318 1.391193 1.391951 5.273773 0.000000 6.682373 8.637293 5.890244 4.772568 3.889854 2.390775 4.308181 7.718483 4.990438 4.628208 5.645304 3.676047 5.436070 5.492503 4.637155 5.744922 6.229230 1.512597 6.649135 7.072695 6.742157 7.244473 0.000000 5.830290 7.355496 4.189989 2.362447 3.802840 2.011245 2.109611 6.764318 3.257756 2.900476 4.311737 1.086318 4.140152 3.796935 3.081537 5.004077 3.703584 3.299443 5.902128 4.842079 5.644926 5.814896 4.394484 0.000000 6.148263 5.801256 5.347546 3.860679 4.633252 2.067132 2.081425 6.089933 2.582482 3.390720 3.921546 1.090107 4.285280 2.542126 4.131251 3.521647 2.559511 2.612352 4.284136 3.530857 5.064150 4.267912 3.994686 1.782180 0.000000 5.638738 4.868132 6.924154 6.620591 6.296331 4.974005 3.836786 3.367177 2.693963 4.631951 3.018173 4.495050 4.251901 2.157171 6.011613 1.083381 3.402548 4.278604 2.141710 3.878314 2.946475 3.377683 5.526917 5.464143 4.069379 0.000000 6.382601 4.868253 6.033711 4.994009 6.163020 4.381202 2.967601 5.441309 2.717050 4.157926 3.869022 3.029628 4.605903 2.158514 5.204238 3.402472 1.083926 4.944358 3.878345 2.141851 4.619755 3.378341 6.412588 3.134724 2.503858 4.301867 0.000000 6.606119 6.480533 6.167136 4.892579 4.670580 2.077575 3.335810 6.607265 3.656237 4.253094 4.668973 2.616980 4.968355 3.678420 4.839182 3.882870 4.295023 1.097043 4.625591 4.977231 5.670525 5.105924 2.169664 3.560254 2.365132 3.933003 4.654141 0.000000 5.006270 7.355768 4.928622 4.211063 3.396023 2.083738 2.647935 5.567160 2.991455 3.068123 3.545400 2.677715 3.578224 3.635218 3.705571 3.899332 4.641380 1.096516 5.032282 5.628724 4.588800 5.774938 2.160984 3.679107 2.969155 3.604628 4.940176 1.778074 0.000000 8.010612 2.866822 9.139646 8.531978 8.519023 6.604291 5.736960 5.077549 4.634036 6.799933 5.233764 6.012298 6.559139 3.407472 8.163009 2.152715 3.877136 5.915437 1.082604 3.409475 4.982978 2.154212 7.109199 6.872468 5.208774 2.471431 4.960921 5.172301 5.570452 0.000000 8.554059 2.866245 8.484760 7.337987 8.416779 6.161228 5.193661 6.644918 4.647932 6.485500 5.769625 5.005101 6.795914 3.408477 7.585767 3.877509 2.152381 6.403985 3.409217 1.082592 6.128921 2.154725 7.806903 5.208864 4.094975 4.960859 2.472058 5.728780 6.507731 4.300707 0.000000 7.596251 8.854903 6.469166 5.060270 4.511395 2.653563 4.885134 8.623682 5.666176 5.320106 6.473773 3.952423 6.273943 6.039964 5.197853 6.358074 6.576188 2.158540 7.132438 7.327299 7.622431 7.567536 1.093303 4.499693 4.188467 6.277554 6.688393 2.514406 3.072269 7.618932 7.948424 0.000000 7.082737 8.693357 6.692270 5.764308 4.674686 3.344552 4.993147 7.816418 5.444972 5.323927 6.008534 4.509475 5.929365 5.830975 5.480734 5.822908 6.684362 2.144814 6.650102 7.418609 6.942670 7.386856 1.093636 5.334777 4.681050 5.463087 7.020133 2.506584 2.494107 6.948689 8.218521 1.774149 0.000000 6.248989 9.506092 5.294308 4.395998 3.170124 2.651714 4.434009 7.847925 5.252375 4.421457 5.708217 3.983181 5.234295 6.004442 4.155380 6.360819 6.796883 2.156786 7.395513 7.774468 6.848122 8.025561 1.093152 4.583826 4.547524 6.071584 6.878946 3.077247 2.503576 7.888862 8.516316 1.776753 1.773497 0.000000 C15H11BrClF3N2O 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 0 396.5255095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;7;8;6;24;25;26;27;28;29;30;31;32;33;34/rA:34nBr0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1823,-2.1289,.2772;-6.4771,-.2144,-.2015;3.8631,.4621,-1.3519;2.5425,2.1487,-1.6844;3.3415,1.7604,.302;.5119,2.9187,.2101;.3462,.6879,-.5965;-.4648,-3.7523,.8563;-.4702,-.3392,-.208;1.6751,.2775,-.5172;.3396,-1.4261,.1284;-.092,2.1005,-.7441;1.692,-1.0226,-.0638;-1.9382,-.2807,-.2077;2.8412,1.1627,-.8116;-2.65,-.6736,.9326;-2.6426,.1222,-1.351;.0666,2.6871,1.5647;-4.0408,-.6555,.9403;-4.0326,.1453,-1.3542;-.1075,-2.7027,.5266;-4.7148,-.243,-.2047;.7485,3.7002,2.4571;.2016,2.4647,-1.7245;-1.1785,2.1034,-.6564;-2.1176,-.9829,1.824;-2.1035,.4057,-2.2475;-1.0251,2.7888,1.602;.3277,1.6652,1.8645;-4.5889,-.9531,1.8252;-4.5751,.4522,-2.2394;.4868,4.7191,2.1593;.4326,3.5509,3.4934;1.8349,3.5889,2.4083; 0.2921620 0.1162950 0.0940550 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= 606 RedAO= T EigKep= 1.36D-06 NBF= 606 NBsUse= 603 1.00D-06 EigRej= 7.20D-07 NBFU= 603 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= 617 617 617 617 617 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -4097.17439849113 -4097.17439849084 0.000000000293 -4097.17439849 2 4.088985915882e+03 -1.489008192843e+04 4.125780041434e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548939234 LenY= 7548540442 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10518 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 5.07D-14 1.00D-09 XBig12= 3.19D+02 1.08D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.07D-14 1.00D-09 XBig12= 5.81D+01 1.16D+00. 102 vectors produced by pass 2 Test12= 5.07D-14 1.00D-09 XBig12= 2.15D+00 1.33D-01. 102 vectors produced by pass 3 Test12= 5.07D-14 1.00D-09 XBig12= 2.18D-02 1.42D-02. 102 vectors produced by pass 4 Test12= 5.07D-14 1.00D-09 XBig12= 7.86D-05 6.14D-04. 97 vectors produced by pass 5 Test12= 5.07D-14 1.00D-09 XBig12= 1.97D-07 3.84D-05. 59 vectors produced by pass 6 Test12= 5.07D-14 1.00D-09 XBig12= 3.02D-10 1.08D-06. 3 vectors produced by pass 7 Test12= 5.07D-14 1.00D-09 XBig12= 5.11D-13 6.20D-08. 2 vectors produced by pass 8 Test12= 5.07D-14 1.00D-09 XBig12= 1.09D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 671 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.402 -3.024 288.333 -0.286 -37.704 238.439 416.104 -0.998 335.852 -2.872 -55.671 287.742 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28345.600S 2024-08-22T00:49:48.000 -482.85419 -101.56420 -62.50683 -56.32744 -56.32324 -56.32305 -24.73095 -24.72799 -24.72357 -19.14992 -14.40794 -14.32849 -10.45512 -10.27507 -10.26033 -10.25721 -10.25236 -10.25217 -10.23233 -10.22844 -10.22185 -10.21430 -10.20047 -10.19954 -10.19822 -10.19770 -10.15954 -9.47877 -8.71655 -7.24326 -7.23373 -7.23328 -6.54871 -6.53472 -6.53425 -2.65951 -2.65553 -2.65519 -2.64407 -2.64407 -1.33521 -1.24889 -1.24223 -1.07399 -1.02513 -0.92979 -0.90781 -0.87017 -0.86243 -0.82306 -0.80115 -0.77534 -0.76992 -0.76510 -0.72037 -0.70350 -0.65889 -0.64960 -0.63769 -0.62650 -0.61381 -0.61227 -0.60024 -0.57059 -0.54734 -0.52711 -0.52122 -0.51002 -0.50030 -0.49035 -0.49023 -0.48503 -0.47822 -0.46494 -0.45662 -0.45085 -0.44806 -0.44465 -0.43924 -0.43252 -0.43006 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2.56280 2.58269 2.59821 2.62447 2.62674 2.64151 2.65015 2.66619 2.67126 2.67931 2.69977 2.70577 2.73293 2.73521 2.75248 2.76629 2.77420 2.78069 2.80707 2.81278 2.82139 2.83855 2.84692 2.86632 2.87303 2.87849 2.89370 2.90858 2.92141 2.93130 2.94243 2.95219 2.96645 2.98196 2.99214 2.99648 3.01142 3.02750 3.05785 3.06383 3.08330 3.09767 3.10576 3.12918 3.15167 3.16421 3.19037 3.20734 3.25059 3.25982 3.28750 3.30194 3.33478 3.36314 3.37742 3.45003 3.49419 3.50457 3.59627 3.63661 3.65768 3.70410 3.70898 3.73655 3.74297 3.75095 3.76314 3.77173 3.79367 3.80474 3.81205 3.81833 3.82693 3.84991 3.89752 3.91515 3.92727 3.96768 3.97952 3.99467 4.02017 4.04547 4.05690 4.10259 4.11507 4.14087 4.14266 4.14637 4.15759 4.17333 4.19389 4.21241 4.23323 4.26069 4.38034 4.42453 4.59355 4.64679 4.68893 4.82932 4.90261 4.91469 4.92871 5.12929 5.17582 5.40155 5.69296 6.34107 6.36213 6.37455 6.40434 6.40997 6.44777 6.48604 6.73544 6.74636 6.77927 7.56260 7.68121 7.79684 9.77353 23.48487 23.58326 23.66460 23.84344 23.85874 23.87085 23.93005 23.94730 23.97793 23.99358 24.04852 24.06273 24.08682 24.16292 24.54443 25.82787 26.11386 26.59706 35.55668 35.88943 48.02160 49.93280 66.75632 66.77251 66.82323 215.76466 289.75900 289.87512 290.014531020 .83800 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 Br Cl F F F O N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.037663 0.376036 -0.095338 -0.106764 -0.066777 -0.158968 0.597807 -0.241036 0.213712 -0.801487 1.696575 -0.307042 0.347787 0.358398 0.770607 -0.775609 -0.443087 -0.182054 -0.523514 -0.629151 -2.147984 0.682236 -0.537555 0.236671 0.207760 0.173430 0.183360 0.175981 0.183894 0.186571 0.186369 0.157919 0.162947 0.155970 -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 Br Cl F F F O N N C C C C C C C C C C C C C C C -0.037663 0.376036 -0.095338 -0.106764 -0.066777 -0.158968 0.597807 -0.241036 0.213712 -0.801487 1.696575 0.137389 0.347787 0.358398 0.770607 -0.602180 -0.259727 0.177821 -0.336942 -0.442782 -2.147984 0.682236 -0.060719 -0.00000 -1.29963363e+00 2.26963976e+00 -2.42912502e-01 3.86401884e+02 -3.02405405e+00 2.88332616e+02 -2.86223834e-01 -3.77035261e+01 2.38438948e+02 -0.0050 -0.0043 -0.0039 4.0806 8.7979 13.9338 26.4675 33.9609 43.7824 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4237 33.9271 43.6935 50.1440 57.2825 62.4099 68.6752 75.2947 114.8880 123.7596 137.5069 146.7139 171.1714 193.1205 208.4617 234.6344 242.2253 268.9532 277.3338 302.1993 310.2687 362.6480 369.7513 398.8504 410.4986 419.6163 425.4273 465.9273 488.8141 519.4823 521.7879 531.6529 564.1926 587.0061 639.4263 650.4499 697.8171 708.0448 724.0138 750.8472 756.0807 784.1335 806.9425 839.0476 843.8345 847.8790 857.1318 979.1160 997.5565 1024.0941 1028.3228 1035.0463 1053.7394 1064.2772 1076.7129 1098.5747 1110.2077 1119.0420 1142.7793 1147.9177 1175.0722 1216.8333 1223.2507 1248.4713 1302.5858 1311.9946 1321.6304 1336.6545 1360.9072 1388.0729 1400.4087 1425.0468 1432.0660 1455.0564 1459.8397 1470.2211 1485.6532 1501.7135 1510.3336 1516.3295 1539.2281 1565.0404 1603.3442 1633.7414 2324.6215 3003.2150 3031.0107 3041.5079 3095.0168 3100.7405 3103.0291 3165.8187 3185.7448 3191.1327 3205.4064 3206.9988 5.2726 7.3565 7.5592 10.3050 6.8011 4.4925 2.5887 3.8050 14.3400 11.6233 9.2831 6.0526 9.3820 5.2990 9.4142 6.8135 4.2603 1.7567 8.0451 7.3310 5.5107 8.7942 2.7865 9.5406 7.5984 3.1973 5.6795 7.0342 5.6910 7.9024 4.0951 7.1637 11.1245 7.5444 7.1923 9.0811 6.5648 8.3351 10.3681 6.0231 5.9840 7.9213 7.2100 1.1061 1.2759 2.4662 1.6262 1.3457 1.3463 5.6286 2.3566 7.9429 6.8427 11.6973 2.3750 2.7315 7.8218 7.5025 2.0712 1.4636 1.5514 1.1567 4.6855 6.2057 2.7086 1.8533 1.4943 1.2841 4.2120 2.9443 1.2412 2.8596 1.3791 1.5184 3.0709 1.0374 1.0599 2.9016 1.1358 1.1238 5.2179 8.2689 6.7897 5.5488 12.6589 1.0559 1.0352 1.1080 1.0613 1.1020 1.1040 1.1076 1.0904 1.0900 1.0951 1.0962 0.0022 0.0050 0.0085 0.0153 0.0131 0.0103 0.0072 0.0127 0.1115 0.1049 0.1034 0.0768 0.1620 0.1164 0.2410 0.2210 0.1473 0.0749 0.3646 0.3945 0.3126 0.6814 0.2245 0.8942 0.7544 0.3317 0.6056 0.8997 0.8012 1.2565 0.6569 1.1930 2.0863 1.5316 1.7326 2.2637 1.8834 2.4620 3.2021 2.0006 2.0155 2.8696 2.7661 0.4588 0.5353 1.0446 0.7039 0.7601 0.7894 3.4780 1.4682 5.0136 4.4765 7.8063 1.6222 1.9423 5.6802 5.5354 1.5936 1.1363 1.2621 1.0091 4.1308 5.6990 2.7078 1.8796 1.5378 1.3518 4.5962 3.3423 1.4341 3.4214 1.6664 1.8940 3.8560 1.3212 1.3783 3.8554 1.5266 1.5225 7.2836 11.9330 10.2838 8.7260 40.3041 5.6111 5.6036 6.0392 5.9898 6.2427 6.2629 6.5406 6.5204 6.5397 6.6294 6.6424 0.6184 0.5633 0.5487 0.2502 1.3810 0.0796 2.9444 4.6934 7.6308 0.7375 2.6098 2.5477 0.5754 0.9372 2.7711 0.9997 0.4879 1.0621 3.7971 2.1601 3.0811 1.9858 26.5800 23.3826 15.9616 0.3994 0.3458 6.1724 11.4325 2.4018 23.5923 4.7150 3.6655 5.0125 0.8959 34.4472 7.3936 0.6571 31.4217 12.2527 12.9281 15.1643 7.6492 1.2564 5.7306 25.9968 95.5513 0.5698 0.2125 31.0135 41.6441 413.8215 108.3760 183.3613 99.5907 83.4494 537.4274 309.5754 7.1912 16.1084 11.4158 9.4602 374.4825 25.8220 50.6160 10.0643 18.9145 2.5804 270.1247 102.3727 6.4561 11.1870 29.2707 35.6805 106.8318 11.7369 6.0883 126.5095 11.4902 11.9776 64.7777 107.8980 12.8043 45.2492 231.6138 49.7923 21.7880 40.8028 27.2370 32.3255 45.2646 5.8835 1.4468 1.4768 0.1638 0.0628 -0.03 0.02 0.01 -0.03 -0.12 -0.11 -0.07 -0.02 -0.09 -0.05 0.01 -0.02 0.04 -0.01 -0.06 0.08 0.03 0.03 -0.03 0.03 0.04 -0.03 0.04 0.06 -0.03 0.04 0.05 -0.03 0.02 0.02 -0.03 0.03 0.05 -0.01 0.04 0.08 -0.03 0.03 0.03 -0.03 0.03 0.03 -0.03 0.00 -0.03 -0.05 -0.05 -0.01 -0.00 0.07 0.03 0.23 0.01 0.07 -0.05 -0.09 -0.05 -0.00 0.03 -0.01 -0.03 0.04 0.06 -0.03 -0.06 -0.05 0.34 -0.01 0.02 -0.09 0.04 0.06 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0.16 -0.02 -0.03 -0.02 -0.09 -0.03 -0.02 0.04 0.01 0.04 -0.11 -0.13 -0.02 0.02 0.01 0.23 0.03 -0.14 -0.16 -0.09 -0.05 -0.07 -0.08 0.09 -0.02 -0.23 -0.09 -0.03 0.00 -0.01 0.16 -0.07 0.10 0.24 -0.00 -0.05 -0.01 -0.11 -0.04 -0.03 0.12 0.04 0.14 0.01 -0.12 0.37 0.03 -0.10 0.23 0.08 -0.28 -0.06 0.04 0.14 -0.01 -0.18 0.17 0.04 -0.05 -0.02 0.13 0.03 0.02 0.08 -0.08 0.02 0.05 0.02 -0.06 0.03 0.05 -0.13 -0.13 0.03 -0.29 -0.00 0.07 -0.16 0.02 0.03 -0.05 -0.04 0.05 -0.13 0.08 0.07 -0.11 -0.02 0.03 -0.04 -0.00 0.09 -0.10 0.07 -0.02 -0.01 0.08 0.02 -0.07 -0.09 0.12 -0.04 -0.03 -0.01 -0.09 0.08 -0.05 0.01 -0.09 0.05 0.05 -0.08 0.04 -0.21 -0.01 -0.04 0.07 0.06 -0.15 0.00 0.14 0.08 -0.09 0.07 0.09 -0.17 0.14 0.01 -0.12 -0.15 0.17 -0.06 -0.02 0.12 -0.13 -0.16 -0.06 -0.14 0.15 -0.11 0.03 -0.16 0.07 0.09 0.21 -0.10 0.05 -0.01 -0.16 -0.02 0.05 -0.29 0.05 -0.03 -0.02 -0.03 0.01 -0.06 0.00 0.11 0.04 0.22 0.03 -0.09 -0.17 -0.18 0.23 -0.02 -0.00 -0.01 0.02 0.01 0.02 -0.04 -0.05 0.08 0.09 0.01 0.03 -0.03 0.01 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0.132111 0.304197 20 0.130315e+01 0.114994 0.264783 21 0.128823e+01 0.109994 0.253271 22 0.121032e+01 0.082899 0.190882 23 0.120180e+01 0.079832 0.183820 24 0.117084e+01 0.068499 0.157726 25 0.116001e+01 0.064463 0.148431 26 0.115208e+01 0.061481 0.141566 27 0.114725e+01 0.059659 0.137370 28 0.111803e+01 0.048452 0.111564 29 0.110440e+01 0.043125 0.099299 30 0.108876e+01 0.036932 0.085040 31 0.108769e+01 0.036506 0.084058 32 0.108328e+01 0.034739 0.079990 33 0.107032e+01 0.029515 0.067961 34 0.106253e+01 0.026343 0.060656 0.100000e+01 0.000000 0.000000 0.321510e+09 8.507194 19.588538 0.153527e+08 7.186185 16.546802 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3033 5.7688 -0.6174 6.6763 -168.9287 -177.7609 -141.1407 -11.1552 3.2958 4.5765 -6.3186 -15.1508 21.4694 -11.1552 3.2958 4.5765 198.7232 78.2490 -8.0397 56.7851 -19.8107 7.7650 22.0001 14.8509 -15.5047 9.0935 -9192.4420 -3720.6026 -993.0463 -220.5004 -0.4467 -265.8783 96.2897 -1.4030 -26.6299 -1998.8806 -1538.3525 -702.5160 -60.8483 11.6963 -46.2999 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4097.1743985 1.926E-9 1.022E-5 0.2358713 0.2576294 -4096.9167691 -4096.9158249 -4096.9924123 -3.1650467,-13.3040145,16.4690613,7.6671727,0.3937971,0.4133427 C01 [X(C15H11Br1Cl1F3N2O1)] 1.5208514 2.1414009 0.0270542 -0.4181292 -0.2377514 -0.0594475 -0.2478463 -0.1074713 -0.0096514 -0.082421 -0.0334066 0.00943 -1.2664078 0.0834008 -0.0647745 0.0971097 -0.1006959 -0.0131662 -0.0534966 -0.0137872 -0.1278414 -1.1422571 -0.0041198 0.3306556 -0.0593777 -0.5464642 0.0729532 0.3003413 0.0998948 -0.4857189 -0.5083142 -0.0318168 -0.0444512 0.0392225 -1.0582754 -0.3843614 -0.0636485 -0.3829778 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0.000010313 -0.000003222 0.000000232 0.000008555 -0.000004506 -0.000003639 0.000011175 -0.000005069 0.000029583 0.000018446 -0.000024682 -0.000014977 -0.000005837 0.000008572 0.000008519 -0.000021856 0.000027418 0.000014766 -0.000003771 0.000019439 0.000004383 -0.000012820 0.000003008 0.000006469 -0.000020983 0.000015212 -0.000026585 0.000000704 -0.000013059 -0.000009965 0.000017286 -0.000004703 0.000002611 -0.000022469 0.000017083 -0.000011555 -0.000009136 0.000000216 0.000005372 -0.000010933 -0.000002569 0.000001406 0.000006855 -0.000005642 -0.000030064 0.000011625 -0.000003559 0.000005467 0.000012352 -0.000001325 0.000004173 0.000003977 -0.000011310 -0.000000813 -0.000020265 0.000000473 0.000004744 0.000006841 -0.000006670 0.000006051 -0.000000447 0.000004566 0.000003239 0.000002727 0.000005242 0.000001462 -0.000000535 -0.000002202 0.000003949 -0.000003121 0.000003418 0.000000959 0.000001096 -0.000003250 0.000000110 0.000001627 -0.000000210 -0.000000067 -0.000002069 -0.000004168 0.000006972 -0.000004481 0.000000839 0.000003644 0.000005652 -0.000003297 -0.000008102 0.000003746 -0.000003564 -0.000007221 0.000004761 -0.000001731 -0.000007566 396.5255095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;7;8;6;24;25;26;27;28;29;30;31;32;33;34/rA:34nBr0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2845,-1.7318,-.1853;6.498,-.7429,.5376;-3.7496,1.1003,1.077;-2.2724,2.6757,1.2655;-3.0334,2.119,-.6956;-.1032,2.9922,-.6052;-.2028,.877,.4766;.191,-3.7706,-.3773;.5151,-.2673,.2586;-1.5636,.5941,.3819;-.3912,-1.3022,.0181;.3755,2.2462,.4714;-1.7,-.745,.0914;1.9802,-.3557,.3247;-2.6403,1.6212,.5066;2.6886,-.9595,-.7217;2.68,.1173,1.4436;.3654,2.5469,-1.897;4.073,-1.081,-.6619;4.0636,.0022,1.5135;-.0662,-2.6572,-.1974;4.7436,-.5952,.4561;-.1727,3.5009,-2.9401;.0855,2.7597,1.3837;1.4589,2.1298,.4385;2.1603,-1.3252,-1.5939;2.1406,.5649,2.2704;1.4623,2.5339,-1.8918;.0097,1.5262,-2.0817;4.6193,-1.542,-1.475;4.602,.3638,2.3804;.1833,4.5183,-2.757;.1641,3.1902,-3.9331;-1.2658,3.5053,-2.9325; Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C15H11BrClF3N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.5255095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;7;8;6;24;25;26;27;28;29;30;31;32;33;34/rA:34nBr0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2845,-1.7318,-.1853;6.498,-.7429,.5376;-3.7496,1.1003,1.077;-2.2724,2.6757,1.2655;-3.0334,2.119,-.6956;-.1032,2.9922,-.6052;-.2028,.877,.4766;.191,-3.7706,-.3773;.5151,-.2673,.2586;-1.5636,.5941,.3819;-.3912,-1.3022,.0181;.3755,2.2462,.4714;-1.7,-.745,.0914;1.9802,-.3557,.3247;-2.6403,1.6212,.5066;2.6886,-.9595,-.7217;2.68,.1173,1.4436;.3654,2.5469,-1.897;4.073,-1.0811,-.6619;4.0636,.0022,1.5135;-.0662,-2.6572,-.1974;4.7436,-.5952,.4561;-.1727,3.5009,-2.9401;.0856,2.7597,1.3837;1.4589,2.1298,.4385;2.1603,-1.3252,-1.5939;2.1406,.5649,2.2704;1.4623,2.5339,-1.8918;.0097,1.5262,-2.0817;4.6193,-1.542,-1.475;4.602,.3638,2.3804;.1833,4.5183,-2.757;.1641,3.1902,-3.9331;-1.2658,3.5053,-2.9325; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Chlorfenapyr CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 79 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 24.5000000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 631 A 606 A 606 991 631 101 101 2578.1837605457 34 34 34 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 -0.0415832402 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.858957 0.000000 3.135368 10.426046 0.000000 4.749176 9.441247 2.167781 0.000000 3.892605 10.027904 2.166358 2.175973 0.000000 5.710805 7.670199 4.439095 2.881897 3.058878 0.000000 4.091544 6.894107 3.604193 2.853243 3.305909 2.377883 0.000000 4.033940 7.055696 6.431857 7.093725 6.721990 6.772965 4.741700 0.000000 4.096219 6.008266 4.552821 4.176771 4.381428 3.428200 1.368328 3.575211 0.000000 2.948426 8.173211 2.349065 2.369803 2.376295 2.976222 1.393087 4.765014 2.253504 0.000000 2.932075 6.931428 4.262889 4.573671 4.381257 4.348957 2.234864 2.566706 1.396546 2.258962 0.000000 5.445301 6.813483 4.323959 2.797654 3.605363 1.394479 1.486340 6.079078 2.526321 2.549004 3.658474 0.000000 1.887072 8.210165 2.928745 3.661567 3.255764 4.123302 2.240703 3.598545 2.272195 1.377044 1.424343 3.660498 0.000000 5.465427 4.539395 5.959586 5.306523 5.683413 4.051330 2.511582 3.918568 1.469225 3.669304 2.571673 3.060422 3.708065 0.000000 3.483682 9.439247 1.351700 1.350243 1.359347 3.090813 2.548789 6.153736 3.685756 1.493246 3.720672 3.080157 2.579807 5.028963 0.000000 6.046725 4.017987 6.994946 6.463400 6.497648 4.839775 3.628911 3.776099 2.482787 4.659732 3.185967 4.129173 4.468476 1.400476 6.047038 0.000000 6.453486 4.017255 6.514601 5.577010 6.420683 4.495308 3.134064 4.962472 2.497739 4.400237 3.671406 3.284438 4.664331 1.401913 5.607582 2.418253 0.000000 5.878644 7.372841 5.279240 4.120192 3.630121 1.444532 2.957264 6.499961 3.548007 3.567566 4.365263 2.387383 4.365289 3.996031 3.958375 4.367302 4.734894 0.000000 7.401620 2.726503 8.305150 7.621828 7.793736 5.833928 4.838654 4.731232 3.764038 5.972178 4.521147 5.101554 5.831637 2.424722 7.330517 1.390985 2.794552 5.332325 0.000000 7.738771 2.726497 7.902121 6.881491 7.728466 5.548975 4.476949 5.727706 3.773557 5.770333 4.876870 4.441139 5.983354 2.425358 6.969823 2.794968 1.390237 5.637750 2.430220 0.000000 3.348746 6.877077 5.413912 5.953720 5.644885 5.664197 3.600449 1.156760 2.501479 3.626125 1.409970 4.968428 2.531633 3.123639 5.042439 3.278155 4.234629 5.491546 4.453445 5.201489 0.000000 8.133480 1.762543 8.683013 7.783211 8.317123 6.122622 5.160859 5.612769 4.245749 6.418748 5.201716 5.210908 6.455621 2.776856 7.709554 2.396358 2.396126 5.880318 1.391193 1.391951 5.273773 0.000000 6.682373 8.637293 5.890244 4.772568 3.889854 2.390775 4.308181 7.718483 4.990438 4.628208 5.645304 3.676047 5.436070 5.492503 4.637155 5.744922 6.229230 1.512597 6.649135 7.072695 6.742157 7.244473 0.000000 5.830290 7.355496 4.189989 2.362447 3.802840 2.011245 2.109611 6.764318 3.257756 2.900476 4.311737 1.086318 4.140152 3.796935 3.081537 5.004077 3.703584 3.299443 5.902128 4.842079 5.644926 5.814896 4.394484 0.000000 6.148263 5.801256 5.347546 3.860679 4.633252 2.067132 2.081425 6.089933 2.582482 3.390720 3.921546 1.090107 4.285280 2.542126 4.131251 3.521647 2.559511 2.612352 4.284136 3.530857 5.064150 4.267912 3.994686 1.782180 0.000000 5.638738 4.868132 6.924154 6.620591 6.296331 4.974005 3.836786 3.367177 2.693963 4.631951 3.018173 4.495050 4.251901 2.157171 6.011613 1.083381 3.402548 4.278604 2.141710 3.878314 2.946475 3.377683 5.526917 5.464143 4.069379 0.000000 6.382601 4.868253 6.033711 4.994009 6.163020 4.381202 2.967601 5.441309 2.717050 4.157926 3.869022 3.029628 4.605903 2.158514 5.204238 3.402472 1.083926 4.944358 3.878345 2.141851 4.619755 3.378341 6.412588 3.134724 2.503858 4.301867 0.000000 6.606119 6.480533 6.167136 4.892579 4.670580 2.077575 3.335810 6.607265 3.656237 4.253094 4.668973 2.616980 4.968355 3.678420 4.839182 3.882870 4.295023 1.097043 4.625591 4.977231 5.670525 5.105924 2.169664 3.560254 2.365132 3.933003 4.654141 0.000000 5.006270 7.355768 4.928622 4.211063 3.396023 2.083738 2.647935 5.567160 2.991455 3.068123 3.545400 2.677715 3.578224 3.635218 3.705571 3.899332 4.641380 1.096516 5.032282 5.628724 4.588800 5.774938 2.160984 3.679107 2.969155 3.604628 4.940176 1.778074 0.000000 8.010612 2.866822 9.139646 8.531978 8.519023 6.604291 5.736960 5.077549 4.634036 6.799933 5.233764 6.012298 6.559139 3.407472 8.163009 2.152715 3.877136 5.915437 1.082604 3.409475 4.982978 2.154212 7.109199 6.872468 5.208774 2.471431 4.960921 5.172301 5.570452 0.000000 8.554059 2.866245 8.484760 7.337987 8.416779 6.161228 5.193661 6.644918 4.647932 6.485500 5.769625 5.005101 6.795914 3.408477 7.585767 3.877509 2.152381 6.403985 3.409217 1.082592 6.128921 2.154725 7.806903 5.208864 4.094975 4.960859 2.472058 5.728780 6.507731 4.300707 0.000000 7.596251 8.854903 6.469166 5.060270 4.511395 2.653563 4.885134 8.623682 5.666176 5.320106 6.473773 3.952423 6.273943 6.039964 5.197853 6.358074 6.576188 2.158540 7.132438 7.327299 7.622431 7.567536 1.093303 4.499693 4.188467 6.277554 6.688393 2.514406 3.072269 7.618932 7.948424 0.000000 7.082737 8.693357 6.692270 5.764308 4.674686 3.344552 4.993147 7.816418 5.444972 5.323927 6.008534 4.509475 5.929365 5.830975 5.480734 5.822908 6.684362 2.144814 6.650102 7.418609 6.942670 7.386856 1.093636 5.334777 4.681050 5.463087 7.020133 2.506584 2.494107 6.948689 8.218521 1.774149 0.000000 6.248989 9.506092 5.294308 4.395998 3.170124 2.651714 4.434009 7.847925 5.252375 4.421457 5.708217 3.983181 5.234295 6.004442 4.155380 6.360819 6.796883 2.156786 7.395513 7.774468 6.848122 8.025561 1.093152 4.583826 4.547524 6.071584 6.878946 3.077247 2.503576 7.888862 8.516316 1.776753 1.773497 0.000000 C15H11BrClF3N2O 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 0 396.5255095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;7;8;6;24;25;26;27;28;29;30;31;32;33;34/rA:34nBr0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1823,-2.1289,.2772;-6.4771,-.2144,-.2015;3.8631,.4621,-1.3519;2.5425,2.1487,-1.6844;3.3415,1.7604,.302;.5119,2.9187,.2101;.3462,.6879,-.5965;-.4648,-3.7523,.8563;-.4702,-.3392,-.208;1.6751,.2775,-.5172;.3396,-1.4261,.1284;-.092,2.1005,-.7441;1.692,-1.0226,-.0638;-1.9382,-.2807,-.2077;2.8412,1.1627,-.8116;-2.65,-.6736,.9326;-2.6426,.1222,-1.351;.0666,2.6871,1.5647;-4.0408,-.6555,.9403;-4.0326,.1453,-1.3542;-.1075,-2.7027,.5266;-4.7148,-.243,-.2047;.7485,3.7002,2.4571;.2016,2.4647,-1.7245;-1.1785,2.1034,-.6564;-2.1176,-.9829,1.824;-2.1035,.4057,-2.2475;-1.0251,2.7888,1.602;.3277,1.6652,1.8645;-4.5889,-.9531,1.8252;-4.5751,.4522,-2.2394;.4868,4.7191,2.1593;.4326,3.5509,3.4934;1.8349,3.5889,2.4083; 0.2921620 0.1162950 0.0940550 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= 606 RedAO= T EigKep= 1.36D-06 NBF= 606 NBsUse= 603 1.00D-06 EigRej= 7.20D-07 NBFU= 603 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= 617 617 617 617 617 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -4097.17439849121 -4097.17439849 1 4.088985916048e+03 -1.489008192931e+04 4.125780042150e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548939234 LenY= 7548540442 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. PT284.100S 2024-08-22T00:50:25.000 -482.85419 -101.56420 -62.50683 -56.32744 -56.32324 -56.32305 -24.73095 -24.72799 -24.72357 -19.14992 -14.40794 -14.32849 -10.45512 -10.27507 -10.26033 -10.25721 -10.25236 -10.25217 -10.23233 -10.22844 -10.22185 -10.21430 -10.20047 -10.19954 -10.19822 -10.19770 -10.15954 -9.47877 -8.71655 -7.24326 -7.23373 -7.23328 -6.54871 -6.53472 -6.53425 -2.65951 -2.65553 -2.65519 -2.64407 -2.64407 -1.33521 -1.24889 -1.24223 -1.07399 -1.02513 -0.92979 -0.90781 -0.87017 -0.86243 -0.82306 -0.80115 -0.77534 -0.76992 -0.76510 -0.72037 -0.70350 -0.65889 -0.64960 -0.63769 -0.62650 -0.61381 -0.61227 -0.60024 -0.57059 -0.54734 -0.52711 -0.52122 -0.51002 -0.50030 -0.49035 -0.49023 -0.48503 -0.47822 -0.46494 -0.45662 -0.45085 -0.44806 -0.44465 -0.43924 -0.43252 -0.43006 -0.42800 -0.41132 -0.39261 -0.39064 -0.38886 -0.38713 -0.37910 -0.37518 -0.36629 -0.35707 -0.35470 -0.34336 -0.34149 -0.32712 -0.31188 -0.29753 -0.28184 -0.28047 -0.27039 -0.24652 -0.06238 -0.03863 -0.03219 -0.03043 -0.01561 -0.00453 0.00185 0.00543 0.00948 0.01633 0.01851 0.02915 0.03440 0.03542 0.03777 0.04220 0.04712 0.05174 0.05726 0.06113 0.06191 0.06703 0.06812 0.07159 0.07346 0.07625 0.08405 0.08513 0.09003 0.09126 0.09575 0.09772 0.10072 0.10707 0.10914 0.11070 0.11386 0.11685 0.12185 0.12278 0.12673 0.12872 0.13507 0.13743 0.14232 0.14456 0.14841 0.15330 0.15514 0.15930 0.16380 0.16481 0.16920 0.17133 0.17566 0.17654 0.18124 0.18636 0.18785 0.18906 0.19006 0.19771 0.19997 0.20055 0.20425 0.20620 0.20778 0.21083 0.21263 0.21402 0.22153 0.22531 0.22795 0.23025 0.23160 0.23456 0.23929 0.24142 0.24273 0.24889 0.25160 0.25595 0.25824 0.26146 0.26336 0.26771 0.27047 0.27385 0.27867 0.28157 0.28401 0.28829 0.29259 0.29608 0.29883 0.30273 0.30520 0.30908 0.31757 0.32507 0.32679 0.32828 0.33185 0.33330 0.33858 0.34137 0.34423 0.35002 0.35515 0.35690 0.36459 0.36991 0.37164 0.38298 0.38619 0.39049 0.40197 0.40596 0.41233 0.41358 0.41884 0.42272 0.42928 0.43569 0.44455 0.45039 0.45384 0.46107 0.46393 0.46619 0.47340 0.48831 0.50391 0.50527 0.50875 0.51785 0.52143 0.52543 0.53314 0.55171 0.55856 0.55950 0.56937 0.57648 0.58006 0.58289 0.58812 0.59262 0.60248 0.60630 0.61340 0.61778 0.62571 0.63091 0.63377 0.63982 0.64951 0.65775 0.66112 0.66261 0.66755 0.67394 0.67507 0.68208 0.69262 0.69667 0.70442 0.70688 0.71385 0.72050 0.72514 0.73068 0.73421 0.73696 0.74473 0.75166 0.75725 0.76234 0.76943 0.77201 0.78061 0.78770 0.79659 0.80062 0.80447 0.81472 0.82016 0.83723 0.84231 0.84536 0.85652 0.85720 0.86242 0.86661 0.87232 0.87959 0.89119 0.90195 0.90940 0.91901 0.92828 0.93387 0.94303 0.94641 0.95044 0.95300 0.96847 0.97080 0.98368 0.99328 0.99974 1.01165 1.01878 1.02850 1.03296 1.04059 1.05074 1.05806 1.07042 1.08511 1.09225 1.09339 1.10869 1.13157 1.13663 1.14229 1.15561 1.16072 1.17360 1.18335 1.21096 1.21337 1.22368 1.23958 1.25492 1.26516 1.27719 1.28517 1.28966 1.29823 1.31002 1.32025 1.33081 1.36217 1.37781 1.38580 1.41120 1.43025 1.43555 1.44136 1.45948 1.46323 1.47390 1.47507 1.48363 1.48856 1.50201 1.51226 1.52113 1.52226 1.52980 1.53541 1.53845 1.55106 1.55352 1.56807 1.57736 1.58948 1.58997 1.59741 1.61570 1.61754 1.62459 1.63055 1.63258 1.64801 1.66432 1.66733 1.67644 1.68638 1.69323 1.70211 1.71001 1.72058 1.72825 1.73592 1.75467 1.76360 1.77673 1.77956 1.78277 1.79562 1.80404 1.82924 1.83818 1.84697 1.87449 1.89224 1.89889 1.90272 1.91403 1.91572 1.93401 1.93717 1.94474 1.95910 1.96546 1.97196 1.97799 1.99261 2.00271 2.02621 2.04518 2.05218 2.05897 2.06829 2.07471 2.07933 2.08200 2.09689 2.09814 2.11488 2.11695 2.13437 2.14951 2.16225 2.18383 2.19774 2.20331 2.24443 2.25224 2.26885 2.27594 2.29069 2.29502 2.32879 2.34029 2.34533 2.35136 2.36948 2.40981 2.41583 2.42474 2.44382 2.45961 2.47679 2.50532 2.51874 2.52509 2.53454 2.55145 2.56280 2.58269 2.59821 2.62447 2.62674 2.64151 2.65015 2.66619 2.67126 2.67931 2.69977 2.70577 2.73293 2.73521 2.75248 2.76629 2.77420 2.78069 2.80707 2.81278 2.82139 2.83855 2.84692 2.86632 2.87303 2.87849 2.89370 2.90858 2.92141 2.93130 2.94243 2.95219 2.96645 2.98196 2.99214 2.99648 3.01142 3.02750 3.05785 3.06383 3.08330 3.09767 3.10576 3.12918 3.15167 3.16421 3.19037 3.20734 3.25059 3.25982 3.28750 3.30194 3.33478 3.36314 3.37742 3.45003 3.49419 3.50457 3.59627 3.63661 3.65768 3.70410 3.70898 3.73655 3.74297 3.75095 3.76314 3.77173 3.79367 3.80474 3.81205 3.81833 3.82693 3.84991 3.89752 3.91515 3.92727 3.96768 3.97952 3.99467 4.02017 4.04547 4.05690 4.10259 4.11507 4.14087 4.14266 4.14637 4.15759 4.17333 4.19389 4.21241 4.23323 4.26069 4.38034 4.42453 4.59355 4.64679 4.68893 4.82932 4.90261 4.91469 4.92871 5.12929 5.17582 5.40155 5.69296 6.34107 6.36213 6.37455 6.40434 6.40997 6.44777 6.48604 6.73544 6.74636 6.77927 7.56260 7.68121 7.79684 9.77353 23.48487 23.58326 23.66460 23.84344 23.85874 23.87085 23.93005 23.94730 23.97793 23.99358 24.04852 24.06273 24.08682 24.16292 24.54443 25.82787 26.11386 26.59706 35.55668 35.88943 48.02160 49.93280 66.75632 66.77251 66.82323 215.76466 289.75900 289.87512 290.014531020 .83800 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 Br Cl F F F O N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.037663 0.376036 -0.095338 -0.106764 -0.066777 -0.158968 0.597807 -0.241036 0.213712 -0.801487 1.696575 -0.307042 0.347787 0.358398 0.770607 -0.775609 -0.443087 -0.182054 -0.523514 -0.629151 -2.147984 0.682236 -0.537555 0.236671 0.207760 0.173430 0.183360 0.175981 0.183894 0.186571 0.186369 0.157919 0.162947 0.155970 -0.00000 -3.3033 5.7688 -0.6174 6.6763 -168.9287 -177.7609 -141.1407 -11.1552 3.2958 4.5765 -6.3186 -15.1508 21.4694 -11.1552 3.2958 4.5765 198.7232 78.2490 -8.0397 56.7851 -19.8107 7.7650 22.0001 14.8509 -15.5047 9.0935 -9192.4419 -3720.6026 -993.0463 -220.5004 -0.4467 -265.8783 96.2897 -1.4030 -26.6299 -1998.8806 -1538.3525 -702.5160 -60.8483 11.6963 -46.2999 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Chlorfenapyr CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4097.1743985 RMSD=4.944e-09 Dipole=1.5208514,2.141401,0.0270542 Quadrupole=-3.1650474,-13.3040145,16.4690619,7.6671728,0.3937971,0.4133428 PG=C01 [X(C15H11Br1Cl1F3N2O1)] 0 -3.2845378032 -1.7317845013 -0.1853022939 0 6.4980223299 -0.7428590618 0.5375960178 0 -3.7496197459 1.1003126277 1.0770207564 0 -2.272443555 2.675654185 1.2654972694 0 -3.0333751815 2.119040662 -0.6956304062 0 -0.1031569058 2.9921794766 -0.6051539956 0 -0.2028118967 0.8769602554 0.4766245833 0 0.1909769159 -3.7705584695 -0.3773169097 0 0.5151085682 -0.2673128802 0.2585644889 0 -1.563592604 0.5941172719 0.3819251304 0 -0.3912401094 -1.3022318736 0.0181134792 0 0.3755273928 2.2461576497 0.4713612433 0 -1.7000081475 -0.7449991244 0.0913934487 0 1.9801806379 -0.3557175261 0.3246680254 0 -2.6403484858 1.621164274 0.5066482154 0 2.6886303074 -0.9594988521 -0.7216975413 0 2.6799511672 0.11731114 1.4435625193 0 0.3653735308 2.5468519327 -1.896988113 0 4.0730026602 -1.0810495433 -0.6618736696 0 4.0636451504 0.0021983079 1.5135473899 0 -0.0662211632 -2.6571998044 -0.1973863445 0 4.7435652056 -0.5952464285 0.4560523845 0 -0.1726896714 3.5009396142 -2.940134829 0 0.0855495496 2.7596634564 1.3836727436 0 1.458907689 2.1297835845 0.4385242589 0 2.1602624366 -1.3252254285 -1.5939277326 0 2.1406147777 0.5649168307 2.270400941 0 1.4623275709 2.5338744125 -1.8918289459 0 0.0097139057 1.5261932342 -2.081673571 0 4.6192959934 -1.5419679561 -1.4749843597 0 4.6020192362 0.3637686676 2.3803953091 0 0.1833240875 4.5182959062 -2.7569654685 0 0.1641211028 3.1901814989 -3.9331243215 0 -1.2658061353 3.5053474111 -2.9324894555 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C15H11BrClF3N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.5255095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;7;8;6;24;25;26;27;28;29;30;31;32;33;34/rA:34nBr0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2845,-1.7318,-.1853;6.498,-.7429,.5376;-3.7496,1.1003,1.077;-2.2724,2.6757,1.2655;-3.0334,2.119,-.6956;-.1032,2.9922,-.6052;-.2028,.877,.4766;.191,-3.7706,-.3773;.5151,-.2673,.2586;-1.5636,.5941,.3819;-.3912,-1.3022,.0181;.3755,2.2462,.4714;-1.7,-.745,.0914;1.9802,-.3557,.3247;-2.6403,1.6212,.5066;2.6886,-.9595,-.7217;2.68,.1173,1.4436;.3654,2.5469,-1.897;4.073,-1.0811,-.6619;4.0636,.0022,1.5135;-.0662,-2.6572,-.1974;4.7436,-.5952,.4561;-.1727,3.5009,-2.9401;.0856,2.7597,1.3837;1.4589,2.1298,.4385;2.1603,-1.3252,-1.5939;2.1406,.5649,2.2704;1.4623,2.5339,-1.8918;.0097,1.5262,-2.0817;4.6193,-1.542,-1.475;4.602,.3638,2.3804;.1833,4.5183,-2.757;.1641,3.1902,-3.9331;-1.2658,3.5053,-2.9325; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Chlorfenapyr CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 79 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 24.5000000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 631 A 606 A 606 991 631 101 101 2578.1837605457 34 34 34 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 -0.0415832402 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.858957 0.000000 3.135368 10.426046 0.000000 4.749176 9.441247 2.167781 0.000000 3.892605 10.027904 2.166358 2.175973 0.000000 5.710805 7.670199 4.439095 2.881897 3.058878 0.000000 4.091544 6.894107 3.604193 2.853243 3.305909 2.377883 0.000000 4.033940 7.055696 6.431857 7.093725 6.721990 6.772965 4.741700 0.000000 4.096219 6.008266 4.552821 4.176771 4.381428 3.428200 1.368328 3.575211 0.000000 2.948426 8.173211 2.349065 2.369803 2.376295 2.976222 1.393087 4.765014 2.253504 0.000000 2.932075 6.931428 4.262889 4.573671 4.381257 4.348957 2.234864 2.566706 1.396546 2.258962 0.000000 5.445301 6.813483 4.323959 2.797654 3.605363 1.394479 1.486340 6.079078 2.526321 2.549004 3.658474 0.000000 1.887072 8.210165 2.928745 3.661567 3.255764 4.123302 2.240703 3.598545 2.272195 1.377044 1.424343 3.660498 0.000000 5.465427 4.539395 5.959586 5.306523 5.683413 4.051330 2.511582 3.918568 1.469225 3.669304 2.571673 3.060422 3.708065 0.000000 3.483682 9.439247 1.351700 1.350243 1.359347 3.090813 2.548789 6.153736 3.685756 1.493246 3.720672 3.080157 2.579807 5.028963 0.000000 6.046725 4.017987 6.994946 6.463400 6.497648 4.839775 3.628911 3.776099 2.482787 4.659732 3.185967 4.129173 4.468476 1.400476 6.047038 0.000000 6.453486 4.017255 6.514601 5.577010 6.420683 4.495308 3.134064 4.962472 2.497739 4.400237 3.671406 3.284438 4.664331 1.401913 5.607582 2.418253 0.000000 5.878644 7.372841 5.279240 4.120192 3.630121 1.444532 2.957264 6.499961 3.548007 3.567566 4.365263 2.387383 4.365289 3.996031 3.958375 4.367302 4.734894 0.000000 7.401620 2.726503 8.305150 7.621828 7.793736 5.833928 4.838654 4.731232 3.764038 5.972178 4.521147 5.101554 5.831637 2.424722 7.330517 1.390985 2.794552 5.332325 0.000000 7.738771 2.726497 7.902121 6.881491 7.728466 5.548975 4.476949 5.727706 3.773557 5.770333 4.876870 4.441139 5.983354 2.425358 6.969823 2.794968 1.390237 5.637750 2.430220 0.000000 3.348746 6.877077 5.413912 5.953720 5.644885 5.664197 3.600449 1.156760 2.501479 3.626125 1.409970 4.968428 2.531633 3.123639 5.042439 3.278155 4.234629 5.491546 4.453445 5.201489 0.000000 8.133480 1.762543 8.683013 7.783211 8.317123 6.122622 5.160859 5.612769 4.245749 6.418748 5.201716 5.210908 6.455621 2.776856 7.709554 2.396358 2.396126 5.880318 1.391193 1.391951 5.273773 0.000000 6.682373 8.637293 5.890244 4.772568 3.889854 2.390775 4.308181 7.718483 4.990438 4.628208 5.645304 3.676047 5.436070 5.492503 4.637155 5.744922 6.229230 1.512597 6.649135 7.072695 6.742157 7.244473 0.000000 5.830290 7.355496 4.189989 2.362447 3.802840 2.011245 2.109611 6.764318 3.257756 2.900476 4.311737 1.086318 4.140152 3.796935 3.081537 5.004077 3.703584 3.299443 5.902128 4.842079 5.644926 5.814896 4.394484 0.000000 6.148263 5.801256 5.347546 3.860679 4.633252 2.067132 2.081425 6.089933 2.582482 3.390720 3.921546 1.090107 4.285280 2.542126 4.131251 3.521647 2.559511 2.612352 4.284136 3.530857 5.064150 4.267912 3.994686 1.782180 0.000000 5.638738 4.868132 6.924154 6.620591 6.296331 4.974005 3.836786 3.367177 2.693963 4.631951 3.018173 4.495050 4.251901 2.157171 6.011613 1.083381 3.402548 4.278604 2.141710 3.878314 2.946475 3.377683 5.526917 5.464143 4.069379 0.000000 6.382601 4.868253 6.033711 4.994009 6.163020 4.381202 2.967601 5.441309 2.717050 4.157926 3.869022 3.029628 4.605903 2.158514 5.204238 3.402472 1.083926 4.944358 3.878345 2.141851 4.619755 3.378341 6.412588 3.134724 2.503858 4.301867 0.000000 6.606119 6.480533 6.167136 4.892579 4.670580 2.077575 3.335810 6.607265 3.656237 4.253094 4.668973 2.616980 4.968355 3.678420 4.839182 3.882870 4.295023 1.097043 4.625591 4.977231 5.670525 5.105924 2.169664 3.560254 2.365132 3.933003 4.654141 0.000000 5.006270 7.355768 4.928622 4.211063 3.396023 2.083738 2.647935 5.567160 2.991455 3.068123 3.545400 2.677715 3.578224 3.635218 3.705571 3.899332 4.641380 1.096516 5.032282 5.628724 4.588800 5.774938 2.160984 3.679107 2.969155 3.604628 4.940176 1.778074 0.000000 8.010612 2.866822 9.139646 8.531978 8.519023 6.604291 5.736960 5.077549 4.634036 6.799933 5.233764 6.012298 6.559139 3.407472 8.163009 2.152715 3.877136 5.915437 1.082604 3.409475 4.982978 2.154212 7.109199 6.872468 5.208774 2.471431 4.960921 5.172301 5.570452 0.000000 8.554059 2.866245 8.484760 7.337987 8.416779 6.161228 5.193661 6.644918 4.647932 6.485500 5.769625 5.005101 6.795914 3.408477 7.585767 3.877509 2.152381 6.403985 3.409217 1.082592 6.128921 2.154725 7.806903 5.208864 4.094975 4.960859 2.472058 5.728780 6.507731 4.300707 0.000000 7.596251 8.854903 6.469166 5.060270 4.511395 2.653563 4.885134 8.623682 5.666176 5.320106 6.473773 3.952423 6.273943 6.039964 5.197853 6.358074 6.576188 2.158540 7.132438 7.327299 7.622431 7.567536 1.093303 4.499693 4.188467 6.277554 6.688393 2.514406 3.072269 7.618932 7.948424 0.000000 7.082737 8.693357 6.692270 5.764308 4.674686 3.344552 4.993147 7.816418 5.444972 5.323927 6.008534 4.509475 5.929365 5.830975 5.480734 5.822908 6.684362 2.144814 6.650102 7.418609 6.942670 7.386856 1.093636 5.334777 4.681050 5.463087 7.020133 2.506584 2.494107 6.948689 8.218521 1.774149 0.000000 6.248989 9.506092 5.294308 4.395998 3.170124 2.651714 4.434009 7.847925 5.252375 4.421457 5.708217 3.983181 5.234295 6.004442 4.155380 6.360819 6.796883 2.156786 7.395513 7.774468 6.848122 8.025561 1.093152 4.583826 4.547524 6.071584 6.878946 3.077247 2.503576 7.888862 8.516316 1.776753 1.773497 0.000000 C15H11BrClF3N2O 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 0 396.5255095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;7;8;6;24;25;26;27;28;29;30;31;32;33;34/rA:34nBr0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1823,-2.1289,.2772;-6.4771,-.2144,-.2015;3.8631,.4621,-1.3519;2.5425,2.1487,-1.6844;3.3415,1.7604,.302;.5119,2.9187,.2101;.3462,.6879,-.5965;-.4648,-3.7523,.8563;-.4702,-.3392,-.208;1.6751,.2775,-.5172;.3396,-1.4261,.1284;-.092,2.1005,-.7441;1.692,-1.0226,-.0638;-1.9382,-.2807,-.2077;2.8412,1.1627,-.8116;-2.65,-.6736,.9326;-2.6426,.1222,-1.351;.0666,2.6871,1.5647;-4.0408,-.6555,.9403;-4.0326,.1453,-1.3542;-.1075,-2.7027,.5266;-4.7148,-.243,-.2047;.7485,3.7002,2.4571;.2016,2.4647,-1.7245;-1.1785,2.1034,-.6564;-2.1176,-.9829,1.824;-2.1035,.4057,-2.2475;-1.0251,2.7888,1.602;.3277,1.6652,1.8645;-4.5889,-.9531,1.8252;-4.5751,.4522,-2.2394;.4868,4.7191,2.1593;.4326,3.5509,3.4934;1.8349,3.5889,2.4083; 0.2921620 0.1162950 0.0940550 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= 606 RedAO= T EigKep= 1.36D-06 NBF= 606 NBsUse= 603 1.00D-06 EigRej= 7.20D-07 NBFU= 603 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= 617 617 617 617 617 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -4097.17439849121 -4097.17439849124 -0.000000000037 -4097.17439849 2 4.088985915981e+03 -1.489008192921e+04 4.125780042118e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548939234 LenY= 7548540442 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 4.4516 278.51 0.5055 0.000 101 102 0.69930 -4097.01080424 2 Singlet-A 4.8002 258.29 0.0022 0.000 99 102 0.34403 100 102 -0.21106 101 103 0.54615 101 104 -0.10275 3 Singlet-A 4.9741 249.26 0.0298 0.000 99 102 0.18309 100 102 0.50580 101 104 -0.41356 101 105 -0.12858 4 Singlet-A 5.0185 247.05 0.0035 0.000 98 102 0.12109 100 102 0.28171 100 105 -0.11348 101 104 0.14700 101 105 0.58217 5 Singlet-A 5.3065 233.65 0.0303 0.000 98 102 0.49141 100 102 -0.17951 101 103 -0.14624 101 104 -0.25755 101 105 0.12511 101 106 -0.30813 6 Singlet-A 5.3620 231.23 0.1507 0.000 98 103 -0.17428 99 102 0.42528 100 102 -0.19200 100 104 -0.14877 100 105 -0.13589 101 103 -0.37450 101 104 -0.10029 101 106 0.11735 7 Singlet-A 5.4115 229.11 0.0836 0.000 98 102 0.26253 98 103 -0.12687 99 102 0.26420 100 102 0.15996 100 103 0.11922 100 104 0.17114 100 105 0.17458 101 104 0.42427 101 105 -0.18089 8 Singlet-A 5.5382 223.87 0.0736 0.000 97 102 -0.12276 98 102 -0.18497 100 103 0.15153 100 104 0.26640 100 105 0.46686 100 106 0.12577 101 105 0.23103 9 Singlet-A 5.6538 219.29 0.0160 0.000 97 102 0.60044 98 102 0.11419 99 103 0.12454 100 103 0.10614 101 106 0.25041 10 Singlet-A 5.6957 217.68 0.0684 0.000 97 102 -0.18166 98 103 0.14331 100 103 0.56335 100 105 -0.21082 101 106 0.17986 PT13935.100S 2024-08-22T01:19:39.000 -482.85419 -101.56420 -62.50683 -56.32744 -56.32324 -56.32305 -24.73095 -24.72799 -24.72357 -19.14992 -14.40794 -14.32849 -10.45512 -10.27507 -10.26033 -10.25721 -10.25236 -10.25217 -10.23233 -10.22844 -10.22185 -10.21430 -10.20047 -10.19954 -10.19822 -10.19770 -10.15954 -9.47877 -8.71655 -7.24326 -7.23373 -7.23328 -6.54871 -6.53472 -6.53425 -2.65951 -2.65553 -2.65519 -2.64407 -2.64407 -1.33521 -1.24889 -1.24223 -1.07399 -1.02513 -0.92979 -0.90781 -0.87017 -0.86243 -0.82306 -0.80115 -0.77534 -0.76992 -0.76510 -0.72037 -0.70350 -0.65889 -0.64960 -0.63769 -0.62650 -0.61381 -0.61227 -0.60024 -0.57059 -0.54734 -0.52711 -0.52122 -0.51002 -0.50030 -0.49035 -0.49023 -0.48503 -0.47822 -0.46494 -0.45662 -0.45085 -0.44806 -0.44465 -0.43924 -0.43252 -0.43006 -0.42800 -0.41132 -0.39261 -0.39064 -0.38886 -0.38713 -0.37910 -0.37518 -0.36629 -0.35707 -0.35470 -0.34336 -0.34149 -0.32712 -0.31188 -0.29753 -0.28184 -0.28047 -0.27039 -0.24652 -0.06238 -0.03863 -0.03219 -0.03043 -0.01561 -0.00453 0.00185 0.00543 0.00948 0.01633 0.01851 0.02915 0.03440 0.03542 0.03777 0.04220 0.04712 0.05174 0.05726 0.06113 0.06191 0.06703 0.06812 0.07159 0.07346 0.07625 0.08405 0.08513 0.09003 0.09126 0.09575 0.09772 0.10072 0.10707 0.10914 0.11070 0.11386 0.11685 0.12185 0.12278 0.12673 0.12872 0.13507 0.13743 0.14232 0.14456 0.14841 0.15330 0.15514 0.15930 0.16380 0.16481 0.16920 0.17133 0.17566 0.17654 0.18124 0.18636 0.18785 0.18906 0.19006 0.19771 0.19997 0.20055 0.20425 0.20620 0.20778 0.21083 0.21263 0.21402 0.22153 0.22531 0.22795 0.23025 0.23160 0.23456 0.23929 0.24142 0.24273 0.24889 0.25160 0.25595 0.25824 0.26146 0.26336 0.26771 0.27047 0.27385 0.27867 0.28157 0.28401 0.28829 0.29259 0.29608 0.29883 0.30273 0.30520 0.30908 0.31757 0.32507 0.32679 0.32828 0.33185 0.33330 0.33858 0.34137 0.34423 0.35002 0.35515 0.35690 0.36459 0.36991 0.37164 0.38298 0.38619 0.39049 0.40197 0.40596 0.41233 0.41358 0.41884 0.42272 0.42928 0.43569 0.44455 0.45039 0.45384 0.46107 0.46393 0.46619 0.47340 0.48831 0.50391 0.50527 0.50875 0.51785 0.52143 0.52543 0.53314 0.55171 0.55856 0.55950 0.56937 0.57648 0.58006 0.58289 0.58812 0.59262 0.60248 0.60630 0.61340 0.61778 0.62571 0.63091 0.63377 0.63982 0.64951 0.65775 0.66112 0.66261 0.66755 0.67394 0.67507 0.68208 0.69262 0.69667 0.70442 0.70688 0.71385 0.72050 0.72514 0.73068 0.73421 0.73696 0.74473 0.75166 0.75725 0.76234 0.76943 0.77201 0.78061 0.78770 0.79659 0.80062 0.80447 0.81472 0.82016 0.83723 0.84231 0.84536 0.85652 0.85720 0.86242 0.86661 0.87232 0.87959 0.89119 0.90195 0.90940 0.91901 0.92828 0.93387 0.94303 0.94641 0.95044 0.95300 0.96847 0.97080 0.98368 0.99328 0.99974 1.01165 1.01878 1.02850 1.03296 1.04059 1.05074 1.05806 1.07042 1.08511 1.09225 1.09339 1.10869 1.13157 1.13663 1.14229 1.15561 1.16072 1.17360 1.18335 1.21096 1.21337 1.22368 1.23958 1.25492 1.26516 1.27719 1.28517 1.28966 1.29823 1.31002 1.32025 1.33081 1.36217 1.37781 1.38580 1.41120 1.43025 1.43555 1.44136 1.45948 1.46323 1.47390 1.47507 1.48363 1.48856 1.50201 1.51226 1.52113 1.52226 1.52980 1.53541 1.53845 1.55106 1.55352 1.56807 1.57736 1.58948 1.58997 1.59741 1.61570 1.61754 1.62459 1.63055 1.63258 1.64801 1.66432 1.66733 1.67644 1.68638 1.69323 1.70211 1.71001 1.72058 1.72825 1.73592 1.75467 1.76360 1.77673 1.77956 1.78277 1.79562 1.80404 1.82924 1.83818 1.84697 1.87449 1.89224 1.89889 1.90272 1.91403 1.91572 1.93401 1.93717 1.94474 1.95910 1.96546 1.97196 1.97799 1.99261 2.00271 2.02621 2.04518 2.05218 2.05897 2.06829 2.07471 2.07933 2.08200 2.09689 2.09814 2.11488 2.11695 2.13437 2.14951 2.16225 2.18383 2.19774 2.20331 2.24443 2.25224 2.26885 2.27594 2.29069 2.29502 2.32879 2.34029 2.34533 2.35136 2.36948 2.40981 2.41583 2.42474 2.44382 2.45961 2.47679 2.50532 2.51874 2.52509 2.53454 2.55145 2.56280 2.58269 2.59821 2.62447 2.62674 2.64151 2.65015 2.66619 2.67126 2.67931 2.69977 2.70577 2.73293 2.73521 2.75248 2.76629 2.77420 2.78069 2.80707 2.81278 2.82139 2.83855 2.84692 2.86632 2.87303 2.87849 2.89370 2.90858 2.92141 2.93130 2.94243 2.95219 2.96645 2.98196 2.99214 2.99648 3.01142 3.02750 3.05785 3.06383 3.08330 3.09767 3.10576 3.12918 3.15167 3.16421 3.19037 3.20734 3.25059 3.25982 3.28750 3.30194 3.33478 3.36314 3.37742 3.45003 3.49419 3.50457 3.59627 3.63661 3.65768 3.70410 3.70898 3.73655 3.74297 3.75095 3.76314 3.77173 3.79367 3.80474 3.81205 3.81833 3.82693 3.84991 3.89752 3.91515 3.92727 3.96768 3.97952 3.99467 4.02017 4.04547 4.05690 4.10259 4.11507 4.14087 4.14266 4.14637 4.15759 4.17333 4.19389 4.21241 4.23323 4.26069 4.38034 4.42453 4.59355 4.64679 4.68893 4.82932 4.90261 4.91469 4.92871 5.12929 5.17582 5.40155 5.69296 6.34107 6.36213 6.37455 6.40434 6.40997 6.44777 6.48604 6.73544 6.74636 6.77927 7.56260 7.68121 7.79684 9.77353 23.48487 23.58326 23.66460 23.84344 23.85874 23.87085 23.93005 23.94730 23.97793 23.99358 24.04852 24.06273 24.08682 24.16292 24.54443 25.82787 26.11386 26.59706 35.55668 35.88943 48.02160 49.93280 66.75632 66.77251 66.82323 215.76466 289.75900 289.87512 290.014531020 .83800 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 Br Cl F F F O N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.037663 0.376036 -0.095338 -0.106764 -0.066777 -0.158968 0.597807 -0.241036 0.213712 -0.801487 1.696575 -0.307042 0.347787 0.358398 0.770607 -0.775609 -0.443087 -0.182054 -0.523514 -0.629151 -2.147984 0.682236 -0.537555 0.236671 0.207760 0.173430 0.183360 0.175981 0.183894 0.186571 0.186369 0.157919 0.162947 0.155970 -0.00000 -3.3033 5.7688 -0.6174 6.6763 -168.9287 -177.7609 -141.1407 -11.1552 3.2958 4.5765 -6.3186 -15.1508 21.4694 -11.1552 3.2958 4.5765 198.7232 78.2490 -8.0397 56.7851 -19.8107 7.7650 22.0001 14.8509 -15.5047 9.0935 -9192.4420 -3720.6026 -993.0463 -220.5004 -0.4467 -265.8783 96.2897 -1.4030 -26.6299 -1998.8806 -1538.3525 -702.5160 -60.8483 11.6963 -46.2999 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Chlorfenapyr CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4097.1743985 RMSD=4.747e-10 PG=C01 [X(C15H11Br1Cl1F3N2O1)] 0 -3.2845378032 -1.7317845013 -0.1853022939 0 6.4980223299 -0.7428590618 0.5375960178 0 -3.7496197459 1.1003126277 1.0770207564 0 -2.272443555 2.675654185 1.2654972694 0 -3.0333751815 2.119040662 -0.6956304062 0 -0.1031569058 2.9921794766 -0.6051539956 0 -0.2028118967 0.8769602554 0.4766245833 0 0.1909769159 -3.7705584695 -0.3773169097 0 0.5151085682 -0.2673128802 0.2585644889 0 -1.563592604 0.5941172719 0.3819251304 0 -0.3912401094 -1.3022318736 0.0181134792 0 0.3755273928 2.2461576497 0.4713612433 0 -1.7000081475 -0.7449991244 0.0913934487 0 1.9801806379 -0.3557175261 0.3246680254 0 -2.6403484858 1.621164274 0.5066482154 0 2.6886303074 -0.9594988521 -0.7216975413 0 2.6799511672 0.11731114 1.4435625193 0 0.3653735308 2.5468519327 -1.896988113 0 4.0730026602 -1.0810495433 -0.6618736696 0 4.0636451504 0.0021983079 1.5135473899 0 -0.0662211632 -2.6571998044 -0.1973863445 0 4.7435652056 -0.5952464285 0.4560523845 0 -0.1726896714 3.5009396142 -2.940134829 0 0.0855495496 2.7596634564 1.3836727436 0 1.458907689 2.1297835845 0.4385242589 0 2.1602624366 -1.3252254285 -1.5939277326 0 2.1406147777 0.5649168307 2.270400941 0 1.4623275709 2.5338744125 -1.8918289459 0 0.0097139057 1.5261932342 -2.081673571 0 4.6192959934 -1.5419679561 -1.4749843597 0 4.6020192362 0.3637686676 2.3803953091 0 0.1833240875 4.5182959062 -2.7569654685 0 0.1641211028 3.1901814989 -3.9331243215 0 -1.2658061353 3.5053474111 -2.9324894555 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C15H11BrClF3N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.5255095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;7;8;6;24;25;26;27;28;29;30;31;32;33;34/rA:34nBr0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2845,-1.7318,-.1853;6.498,-.7429,.5376;-3.7496,1.1003,1.077;-2.2724,2.6757,1.2655;-3.0334,2.119,-.6956;-.1032,2.9922,-.6052;-.2028,.877,.4766;.191,-3.7706,-.3773;.5151,-.2673,.2586;-1.5636,.5941,.3819;-.3912,-1.3022,.0181;.3755,2.2462,.4714;-1.7,-.745,.0914;1.9802,-.3557,.3247;-2.6403,1.6212,.5066;2.6886,-.9595,-.7217;2.68,.1173,1.4436;.3654,2.5469,-1.897;4.073,-1.0811,-.6619;4.0636,.0022,1.5135;-.0662,-2.6572,-.1974;4.7436,-.5952,.4561;-.1727,3.5009,-2.9401;.0856,2.7597,1.3837;1.4589,2.1298,.4385;2.1603,-1.3252,-1.5939;2.1406,.5649,2.2704;1.4623,2.5339,-1.8918;.0097,1.5262,-2.0817;4.6193,-1.542,-1.475;4.602,.3638,2.3804;.1833,4.5183,-2.757;.1641,3.1902,-3.9331;-1.2658,3.5053,-2.9325; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Chlorfenapyr CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 79 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 24.5000000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1170 A 1030 A 1030 1530 1170 101 101 2578.1837605457 34 34 34 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 -0.0415832402 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.858957 0.000000 3.135368 10.426046 0.000000 4.749176 9.441247 2.167781 0.000000 3.892605 10.027904 2.166358 2.175973 0.000000 5.710805 7.670199 4.439095 2.881897 3.058878 0.000000 4.091544 6.894107 3.604193 2.853243 3.305909 2.377883 0.000000 4.033940 7.055696 6.431857 7.093725 6.721990 6.772965 4.741700 0.000000 4.096219 6.008266 4.552821 4.176771 4.381428 3.428200 1.368328 3.575211 0.000000 2.948426 8.173211 2.349065 2.369803 2.376295 2.976222 1.393087 4.765014 2.253504 0.000000 2.932075 6.931428 4.262889 4.573671 4.381257 4.348957 2.234864 2.566706 1.396546 2.258962 0.000000 5.445301 6.813483 4.323959 2.797654 3.605363 1.394479 1.486340 6.079078 2.526321 2.549004 3.658474 0.000000 1.887072 8.210165 2.928745 3.661567 3.255764 4.123302 2.240703 3.598545 2.272195 1.377044 1.424343 3.660498 0.000000 5.465427 4.539395 5.959586 5.306523 5.683413 4.051330 2.511582 3.918568 1.469225 3.669304 2.571673 3.060422 3.708065 0.000000 3.483682 9.439247 1.351700 1.350243 1.359347 3.090813 2.548789 6.153736 3.685756 1.493246 3.720672 3.080157 2.579807 5.028963 0.000000 6.046725 4.017987 6.994946 6.463400 6.497648 4.839775 3.628911 3.776099 2.482787 4.659732 3.185967 4.129173 4.468476 1.400476 6.047038 0.000000 6.453486 4.017255 6.514601 5.577010 6.420683 4.495308 3.134064 4.962472 2.497739 4.400237 3.671406 3.284438 4.664331 1.401913 5.607582 2.418253 0.000000 5.878644 7.372841 5.279240 4.120192 3.630121 1.444532 2.957264 6.499961 3.548007 3.567566 4.365263 2.387383 4.365289 3.996031 3.958375 4.367302 4.734894 0.000000 7.401620 2.726503 8.305150 7.621828 7.793736 5.833928 4.838654 4.731232 3.764038 5.972178 4.521147 5.101554 5.831637 2.424722 7.330517 1.390985 2.794552 5.332325 0.000000 7.738771 2.726497 7.902121 6.881491 7.728466 5.548975 4.476949 5.727706 3.773557 5.770333 4.876870 4.441139 5.983354 2.425358 6.969823 2.794968 1.390237 5.637750 2.430220 0.000000 3.348746 6.877077 5.413912 5.953720 5.644885 5.664197 3.600449 1.156760 2.501479 3.626125 1.409970 4.968428 2.531633 3.123639 5.042439 3.278155 4.234629 5.491546 4.453445 5.201489 0.000000 8.133480 1.762543 8.683013 7.783211 8.317123 6.122622 5.160859 5.612769 4.245749 6.418748 5.201716 5.210908 6.455621 2.776856 7.709554 2.396358 2.396126 5.880318 1.391193 1.391951 5.273773 0.000000 6.682373 8.637293 5.890244 4.772568 3.889854 2.390775 4.308181 7.718483 4.990438 4.628208 5.645304 3.676047 5.436070 5.492503 4.637155 5.744922 6.229230 1.512597 6.649135 7.072695 6.742157 7.244473 0.000000 5.830290 7.355496 4.189989 2.362447 3.802840 2.011245 2.109611 6.764318 3.257756 2.900476 4.311737 1.086318 4.140152 3.796935 3.081537 5.004077 3.703584 3.299443 5.902128 4.842079 5.644926 5.814896 4.394484 0.000000 6.148263 5.801256 5.347546 3.860679 4.633252 2.067132 2.081425 6.089933 2.582482 3.390720 3.921546 1.090107 4.285280 2.542126 4.131251 3.521647 2.559511 2.612352 4.284136 3.530857 5.064150 4.267912 3.994686 1.782180 0.000000 5.638738 4.868132 6.924154 6.620591 6.296331 4.974005 3.836786 3.367177 2.693963 4.631951 3.018173 4.495050 4.251901 2.157171 6.011613 1.083381 3.402548 4.278604 2.141710 3.878314 2.946475 3.377683 5.526917 5.464143 4.069379 0.000000 6.382601 4.868253 6.033711 4.994009 6.163020 4.381202 2.967601 5.441309 2.717050 4.157926 3.869022 3.029628 4.605903 2.158514 5.204238 3.402472 1.083926 4.944358 3.878345 2.141851 4.619755 3.378341 6.412588 3.134724 2.503858 4.301867 0.000000 6.606119 6.480533 6.167136 4.892579 4.670580 2.077575 3.335810 6.607265 3.656237 4.253094 4.668973 2.616980 4.968355 3.678420 4.839182 3.882870 4.295023 1.097043 4.625591 4.977231 5.670525 5.105924 2.169664 3.560254 2.365132 3.933003 4.654141 0.000000 5.006270 7.355768 4.928622 4.211063 3.396023 2.083738 2.647935 5.567160 2.991455 3.068123 3.545400 2.677715 3.578224 3.635218 3.705571 3.899332 4.641380 1.096516 5.032282 5.628724 4.588800 5.774938 2.160984 3.679107 2.969155 3.604628 4.940176 1.778074 0.000000 8.010612 2.866822 9.139646 8.531978 8.519023 6.604291 5.736960 5.077549 4.634036 6.799933 5.233764 6.012298 6.559139 3.407472 8.163009 2.152715 3.877136 5.915437 1.082604 3.409475 4.982978 2.154212 7.109199 6.872468 5.208774 2.471431 4.960921 5.172301 5.570452 0.000000 8.554059 2.866245 8.484760 7.337987 8.416779 6.161228 5.193661 6.644918 4.647932 6.485500 5.769625 5.005101 6.795914 3.408477 7.585767 3.877509 2.152381 6.403985 3.409217 1.082592 6.128921 2.154725 7.806903 5.208864 4.094975 4.960859 2.472058 5.728780 6.507731 4.300707 0.000000 7.596251 8.854903 6.469166 5.060270 4.511395 2.653563 4.885134 8.623682 5.666176 5.320106 6.473773 3.952423 6.273943 6.039964 5.197853 6.358074 6.576188 2.158540 7.132438 7.327299 7.622431 7.567536 1.093303 4.499693 4.188467 6.277554 6.688393 2.514406 3.072269 7.618932 7.948424 0.000000 7.082737 8.693357 6.692270 5.764308 4.674686 3.344552 4.993147 7.816418 5.444972 5.323927 6.008534 4.509475 5.929365 5.830975 5.480734 5.822908 6.684362 2.144814 6.650102 7.418609 6.942670 7.386856 1.093636 5.334777 4.681050 5.463087 7.020133 2.506584 2.494107 6.948689 8.218521 1.774149 0.000000 6.248989 9.506092 5.294308 4.395998 3.170124 2.651714 4.434009 7.847925 5.252375 4.421457 5.708217 3.983181 5.234295 6.004442 4.155380 6.360819 6.796883 2.156786 7.395513 7.774468 6.848122 8.025561 1.093152 4.583826 4.547524 6.071584 6.878946 3.077247 2.503576 7.888862 8.516316 1.776753 1.773497 0.000000 C15H11BrClF3N2O 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 0 396.5255095999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;7;8;6;24;25;26;27;28;29;30;31;32;33;34/rA:34nBr0Cl0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1823,-2.1289,.2772;-6.4771,-.2144,-.2015;3.8631,.4621,-1.3519;2.5425,2.1487,-1.6844;3.3415,1.7604,.302;.5119,2.9187,.2101;.3462,.6879,-.5965;-.4648,-3.7523,.8563;-.4702,-.3392,-.208;1.6751,.2775,-.5172;.3396,-1.4261,.1284;-.092,2.1005,-.7441;1.692,-1.0226,-.0638;-1.9382,-.2807,-.2077;2.8412,1.1627,-.8116;-2.65,-.6736,.9326;-2.6426,.1222,-1.351;.0666,2.6871,1.5647;-4.0408,-.6555,.9403;-4.0326,.1453,-1.3542;-.1075,-2.7027,.5266;-4.7148,-.243,-.2047;.7485,3.7002,2.4571;.2016,2.4647,-1.7245;-1.1785,2.1034,-.6564;-2.1176,-.9829,1.824;-2.1035,.4057,-2.2475;-1.0251,2.7888,1.602;.3277,1.6652,1.8645;-4.5889,-.9531,1.8252;-4.5751,.4522,-2.2394;.4868,4.7191,2.1593;.4326,3.5509,3.4934;1.8349,3.5889,2.4083; 0.2921620 0.1162950 0.0940550 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= 1030 RedAO= T EigKep= 1.03D-06 NBF= 1030 NBsUse= 1025 1.00D-06 EigRej= 8.05D-07 NBFU= 1025 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= 1138 1138 1138 1138 1138 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -4097.17746708531 -4097.25435748893 -0.076890403619 -4097.25421468471 0.000142804216 -4097.25496879231 -0.000754107598 -4097.25503331412 -0.000064521813 -4097.25503923278 -0.000005918657 -4097.25504088562 -0.000001652836 -4097.25504097656 -0.000000090945 -4097.25504100252 -0.000000025962 -4097.25504100277 -0.000000000246 -4097.25504100298 -0.000000000215 -4097.25504100291 0.000000000071 -4097.25504100 12 4.088633220630e+03 -1.489032062810e+04 4.126290793844e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546989706 LenY= 7545619636 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. PT12909.800S 2024-08-22T01:46:42.000 -482.85119 -101.56215 -62.50395 -56.32436 -56.32034 -56.32016 -24.72865 -24.72576 -24.72143 -19.14950 -14.40557 -14.32583 -10.44976 -10.27204 -10.25749 -10.25431 -10.24994 -10.24873 -10.23042 -10.22609 -10.22006 -10.21230 -10.19855 -10.19758 -10.19627 -10.19574 -10.15826 -9.47687 -8.71496 -7.24063 -7.23221 -7.23176 -6.54595 -6.53370 -6.53318 -2.65700 -2.65349 -2.65310 -2.64327 -2.64327 -1.32904 -1.24407 -1.23762 -1.07052 -1.02117 -0.92565 -0.90482 -0.86664 -0.85958 -0.81985 -0.79816 -0.77328 -0.76812 -0.76235 -0.71745 -0.70077 -0.65586 -0.64638 -0.63546 -0.62468 -0.61028 -0.60902 -0.59752 -0.56815 -0.54475 -0.52453 -0.51927 -0.50754 -0.49827 -0.48818 -0.48809 -0.48286 -0.47646 -0.46335 -0.45499 -0.44918 -0.44626 -0.44270 -0.43789 -0.42988 -0.42833 -0.42544 -0.41058 -0.39168 -0.38933 -0.38770 -0.38512 -0.37775 -0.37379 -0.36569 -0.35564 -0.35365 -0.34267 -0.34093 -0.32624 -0.31101 -0.29698 -0.28073 -0.27981 -0.26930 -0.24522 -0.06190 -0.03872 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0.39700 0.40166 0.40647 0.40944 0.41369 0.41606 0.42016 0.42479 0.42715 0.43389 0.44005 0.44255 0.44648 0.44997 0.45577 0.45859 0.46251 0.46368 0.46590 0.47345 0.48012 0.48262 0.49227 0.49532 0.49776 0.50081 0.50577 0.50858 0.51469 0.51775 0.52051 0.52465 0.53230 0.53569 0.53826 0.54267 0.54550 0.55300 0.55460 0.55977 0.56099 0.56393 0.56495 0.57264 0.57527 0.58296 0.58315 0.58534 0.58694 0.59301 0.59530 0.60076 0.60479 0.61004 0.61251 0.61422 0.62114 0.62461 0.62981 0.63259 0.63315 0.63879 0.64154 0.64348 0.64970 0.66047 0.66540 0.67063 0.67549 0.68523 0.68937 0.69885 0.70166 0.70234 0.70682 0.71455 0.71667 0.72233 0.73150 0.73489 0.73876 0.74224 0.74648 0.75472 0.75924 0.76202 0.76491 0.76952 0.77348 0.77593 0.77906 0.78216 0.78586 0.79591 0.80310 0.81115 0.81282 0.81815 0.82014 0.82335 0.83280 0.84202 0.84470 0.84743 0.85114 0.85816 0.86888 0.87246 0.87521 0.88453 0.88977 0.89456 0.90416 0.90557 0.90907 0.91224 0.92127 0.93550 0.93753 0.94755 0.94812 0.95665 0.96278 0.97241 0.97476 0.98121 0.99565 0.99760 1.00708 1.01611 1.01747 1.03061 1.03416 1.04257 1.05019 1.05712 1.05904 1.07116 1.07394 1.08061 1.09060 1.09184 1.09678 1.10034 1.10277 1.10352 1.11301 1.12068 1.12328 1.12691 1.13693 1.13773 1.14273 1.14633 1.14865 1.15121 1.15660 1.16486 1.17227 1.17697 1.18343 1.18675 1.18987 1.19880 1.20159 1.20624 1.21158 1.21764 1.21871 1.22277 1.22870 1.24106 1.24756 1.25106 1.25309 1.26061 1.26445 1.27297 1.27685 1.27746 1.28285 1.28446 1.29248 1.29626 1.30497 1.30813 1.31101 1.31446 1.31680 1.32163 1.33139 1.33495 1.33666 1.33993 1.34433 1.35116 1.35389 1.36110 1.36747 1.37372 1.37822 1.38321 1.38973 1.39159 1.39505 1.40007 1.40264 1.40926 1.41229 1.42104 1.42609 1.42657 1.43491 1.44498 1.44839 1.45253 1.46164 1.46469 1.46728 1.47362 1.48276 1.48721 1.49301 1.49703 1.50399 1.50721 1.51391 1.52202 1.52875 1.52946 1.53990 1.54400 1.54611 1.55741 1.56333 1.56952 1.58126 1.58754 1.59614 1.60438 1.60911 1.61414 1.61724 1.62569 1.63366 1.63475 1.64743 1.65343 1.66751 1.66984 1.67651 1.67974 1.68803 1.69126 1.69333 1.70575 1.71014 1.71839 1.72708 1.72994 1.74564 1.74980 1.76280 1.76588 1.77335 1.77694 1.78370 1.80107 1.80842 1.81297 1.81615 1.82039 1.83529 1.84299 1.85130 1.86055 1.86479 1.87704 1.88086 1.89085 1.89915 1.91191 1.92074 1.92545 1.93674 1.95032 1.95805 1.97048 1.97560 1.98579 1.99314 2.00564 2.00696 2.01799 2.02232 2.03124 2.03703 2.04429 2.05160 2.05537 2.07530 2.08665 2.09508 2.10967 2.11351 2.11787 2.12201 2.13770 2.14348 2.15637 2.17095 2.17808 2.18153 2.18489 2.19726 2.20707 2.21716 2.22736 2.23567 2.24229 2.25093 2.25904 2.26659 2.27374 2.28341 2.30098 2.31579 2.32705 2.33289 2.34811 2.35317 2.35949 2.37297 2.37531 2.38436 2.39286 2.41338 2.42381 2.43460 2.44398 2.46105 2.47863 2.48026 2.48483 2.51830 2.53525 2.55025 2.55824 2.57683 2.59734 2.60121 2.61407 2.62339 2.64477 2.66315 2.66764 2.67887 2.68452 2.69224 2.70994 2.73114 2.75005 2.75405 2.76349 2.77430 2.78485 2.80442 2.80684 2.81876 2.82465 2.83016 2.84502 2.84951 2.86130 2.86720 2.87471 2.88240 2.89010 2.89992 2.90310 2.90758 2.91011 2.92603 2.92869 2.93524 2.94270 2.94694 2.95427 2.96822 2.97721 2.98028 2.98437 2.98922 3.00751 3.01288 3.02395 3.03259 3.05092 3.05468 3.06519 3.07011 3.07891 3.08393 3.09171 3.09565 3.10992 3.11659 3.13039 3.13085 3.14802 3.15224 3.16962 3.17215 3.18115 3.18978 3.19268 3.20463 3.21373 3.22976 3.22996 3.24015 3.24254 3.24866 3.26151 3.26625 3.27440 3.27887 3.28868 3.29889 3.30485 3.31104 3.32405 3.33052 3.33522 3.34594 3.34941 3.35926 3.38215 3.38960 3.39203 3.41386 3.41506 3.42541 3.43449 3.44099 3.45142 3.45614 3.46118 3.47603 3.48491 3.49196 3.51795 3.52120 3.53912 3.54899 3.55639 3.56072 3.56538 3.57758 3.58597 3.59515 3.60140 3.60975 3.61392 3.62804 3.64168 3.64551 3.65576 3.65968 3.66885 3.67362 3.68172 3.69059 3.69959 3.70554 3.71421 3.72273 3.74111 3.75955 3.76876 3.78081 3.78765 3.80217 3.82167 3.83511 3.85169 3.88232 3.88365 3.89862 3.91032 3.93056 3.93875 3.94582 3.97177 3.97476 4.00394 4.02109 4.04035 4.05887 4.08988 4.12284 4.13269 4.15331 4.17529 4.18975 4.19504 4.20095 4.21545 4.21889 4.24362 4.25152 4.25655 4.26947 4.28122 4.29684 4.29912 4.30452 4.31866 4.32874 4.33653 4.34145 4.34463 4.35317 4.36193 4.36838 4.38230 4.38757 4.39618 4.40078 4.41094 4.42724 4.42990 4.44930 4.45512 4.47136 4.49897 4.50675 4.51918 4.52541 4.53639 4.54562 4.55571 4.56783 4.60120 4.61129 4.61890 4.63364 4.64720 4.65714 4.66389 4.67698 4.68572 4.69574 4.70688 4.70996 4.71234 4.71761 4.72697 4.73327 4.74869 4.76871 4.77460 4.79673 4.80878 4.82325 4.83279 4.84386 4.85006 4.87223 4.90508 4.92139 4.94005 4.94324 4.96557 5.00322 5.04091 5.06026 5.06428 5.11392 5.13120 5.15159 5.15953 5.18076 5.18892 5.20820 5.23001 5.25955 5.26808 5.30242 5.32837 5.34292 5.41169 5.44693 5.45220 5.45668 5.49876 5.51216 5.58320 5.60308 5.64130 5.67370 5.75421 5.76886 5.78153 5.83580 5.84244 5.86371 5.86813 5.88592 5.90476 5.91579 5.94647 5.96541 6.03619 6.14046 6.15837 6.19357 6.26460 6.41287 6.42821 6.49101 6.50567 6.52743 6.53915 6.54802 6.56665 6.57234 6.59410 6.60143 6.60558 6.61484 6.62362 6.62952 6.64958 6.67287 6.69906 6.71024 6.73321 6.74601 6.76821 6.81065 6.84584 6.85154 6.88567 6.91244 6.96077 7.03426 7.05164 7.08370 7.10234 7.12177 7.14549 7.17328 7.18492 7.19679 7.20719 7.21698 7.22331 7.23181 7.25405 7.27014 7.28817 7.30328 7.31165 7.31732 7.34291 7.36784 7.37785 7.38494 7.40161 7.41664 7.42984 7.44250 7.44840 7.45884 7.46581 7.47682 7.48295 7.49704 7.50485 7.51199 7.55380 7.57689 7.60067 7.60503 7.62886 7.63777 7.67147 7.68297 7.69938 7.70423 7.71810 7.74437 7.76433 7.78430 7.79447 7.82114 7.85164 7.87813 7.88166 7.92468 7.94222 7.94488 7.95813 7.96426 7.97435 8.03754 8.07323 8.09817 8.11110 8.14135 8.14980 8.17905 8.23603 8.25209 8.26369 8.27151 8.31131 8.31631 8.33163 8.37293 8.42075 8.43823 8.46795 8.49313 8.54500 8.71038 8.76109 8.79249 8.79953 8.86223 8.99429 9.01788 9.03865 9.10785 9.16555 9.36633 10.02294 10.20376 10.22012 10.57960 10.62756 10.89161 10.90059 10.94086 11.18570 11.35015 11.64260 14.48933 14.50252 14.57921 14.94146 15.12181 19.29359 19.32026 19.32624 19.34741 19.35590 19.36080 19.38465 19.39661 19.40863 19.45140 19.45740 19.46321 19.63478 19.85214 19.86849 24.01575 24.25738 24.38715 24.40743 24.51390 24.53859 24.93237 24.95358 25.06796 25.32260 25.34572 25.40259 25.42451 25.52206 25.78137 26.03439 27.09108 28.10182 36.15583 37.05484 48.40003 50.27606 66.97950 67.05106 67.06359 216.03120 289.83522 290.04419 290.452591021 .31009 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 Br Cl F F F O N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.110069 -0.329685 -0.468881 -0.489243 -0.462811 -0.600717 -0.709273 -1.135085 0.297963 -0.212978 0.564843 0.209951 -0.074083 0.787207 1.932976 -0.306833 -0.227657 0.021880 -0.869283 -0.821008 0.460459 1.164443 -0.588151 0.177979 0.224411 0.179802 0.175255 0.178059 0.218832 0.169491 0.169375 0.155848 0.154505 0.162479 -0.00000 -3.1357 5.9563 -0.7083 6.7685 -168.4899 -177.0016 -140.7868 -10.4972 3.1255 4.7180 -6.3971 -14.9089 21.3060 -10.4972 3.1255 4.7180 200.6099 81.6585 -8.9723 56.7291 -18.0562 6.8353 23.3424 14.8174 -16.3229 8.9707 -9180.5400 -3708.9778 -992.9967 -210.6510 -4.7055 -257.1356 95.2535 -3.2400 -27.5981 -1994.3573 -1533.2546 -701.5461 -58.1255 10.6115 -44.9979 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA ALCAMI 2024-08-22T00:00:00.000 0 Single Point ChlorfenapyrCONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4097.255041 RMSD=5.171e-09 Dipole=1.4617163,2.2253093,0.050115 Quadrupole=-3.3128536,-13.0585177,16.3713713,7.203443,0.3143177,0.2567702 PG=C01 [X(C15H11Br1Cl1F3N2O1)] 0 -3.2845378032 -1.7317845013 -0.1853022939 0 6.4980223299 -0.7428590618 0.5375960178 0 -3.7496197459 1.1003126277 1.0770207564 0 -2.272443555 2.675654185 1.2654972694 0 -3.0333751815 2.119040662 -0.6956304062 0 -0.1031569058 2.9921794766 -0.6051539956 0 -0.2028118967 0.8769602554 0.4766245833 0 0.1909769159 -3.7705584695 -0.3773169097 0 0.5151085682 -0.2673128802 0.2585644889 0 -1.563592604 0.5941172719 0.3819251304 0 -0.3912401094 -1.3022318736 0.0181134792 0 0.3755273928 2.2461576497 0.4713612433 0 -1.7000081475 -0.7449991244 0.0913934487 0 1.9801806379 -0.3557175261 0.3246680254 0 -2.6403484858 1.621164274 0.5066482154 0 2.6886303074 -0.9594988521 -0.7216975413 0 2.6799511672 0.11731114 1.4435625193 0 0.3653735308 2.5468519327 -1.896988113 0 4.0730026602 -1.0810495433 -0.6618736696 0 4.0636451504 0.0021983079 1.5135473899 0 -0.0662211632 -2.6571998044 -0.1973863445 0 4.7435652056 -0.5952464285 0.4560523845 0 -0.1726896714 3.5009396142 -2.940134829 0 0.0855495496 2.7596634564 1.3836727436 0 1.458907689 2.1297835845 0.4385242589 0 2.1602624366 -1.3252254285 -1.5939277326 0 2.1406147777 0.5649168307 2.270400941 0 1.4623275709 2.5338744125 -1.8918289459 0 0.0097139057 1.5261932342 -2.081673571 0 4.6192959934 -1.5419679561 -1.4749843597 0 4.6020192362 0.3637686676 2.3803953091 0 0.1833240875 4.5182959062 -2.7569654685 0 0.1641211028 3.1901814989 -3.9331243215 0 -1.2658061353 3.5053474111 -2.9324894555