Gaussian 16 GINC-DEPAZ09 LAMSABHI Optimization basicity/ CONF21 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3255,-.7156,.5693;-.3951,-1.1499,-.5476;.6133,.666,.4117;-.4298,-.8788,1.7299;1.554,-1.5096,.6353;-.9601,1.7372,.4332;2.3262,-1.6286,-.4833;1.8991,.9765,-1.9771;-2.383,1.8178,3.3729;-2.8167,.8022,-2.1222;2.9271,-1.6833,-1.3767;2.5715,-2.3914,-1.9354;-1.911,1.9651,.4483;-2.2657,1.6844,1.3906;2.7924,-.7868,-1.8816;-2.3586,1.3461,-.2686;-2.7583,1.2473,2.6905;-2.3618,.3813,2.8502;2.5543,.5235,-2.5229;3.3565,1.0519,-2.4299;-2.9107,.4181,-1.2416;-2.2909,-.3243,-1.228;2.1116,-1.2902,1.3923; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141951/Gau-19391.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141951/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF21 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3983 1.42 1.3943 1.4643 1.9036 1.3645 0.9654 0.978 1.0781 0.9656 0.9655 0.9653 0.9695 1.0377 1.0452 1.0476 1.4572 1.4781 1.4535 0.9658 0.965 0.9673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.5418 110.451 107.4566 108.4196 111.2548 110.7005 112.2568 119.0223 113.3732 109.6202 159.2286 108.0677 106.6825 107.6443 106.3375 105.4969 108.2534 108.7751 104.68 106.1218 106.2571 104.6439 108.0394 108.644 104.8166 103.7242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 8 1 1 1 8 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 177.8016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.5872 176.5007 176.0664 179.7664 181.2847 178.6446 179.7245 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 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 65.5911 -54.4182 -176.3768 50.0317 -178.8121 -68.6536 62.5025 170.7212 -58.1227 -6.3555 -83.86 31.3232 144.0042 -100.8125 68.7178 -46.1161 -3.689 107.5467 111.6082 -137.1561 69.254 -42.839 -178.3254 69.5815 -84.1307 26.5034 163.4155 -85.9505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 674.0554506465 23 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=141 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= 298 RedAO= T EigKep= 1.95D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 40 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00136 0.00331 0.00442 0.00577 0.01062 0.01275 0.02189 0.02591 0.02838 0.03330 0.03530 0.03599 0.03894 0.04528 0.04898 0.05194 0.05443 0.05833 0.06179 0.06503 0.07055 0.07466 0.09158 0.09731 0.10308 0.10547 0.11112 0.11653 0.12097 0.12901 0.13224 0.14241 0.14472 0.14783 0.16014 0.16316 0.16571 0.16981 0.17529 0.20541 0.23059 0.25820 0.31789 0.35366 0.39456 0.40364 0.40648 0.42596 0.44536 0.48268 0.50538 0.53475 0.54293 0.54299 0.54386 0.54432 0.54721 0.55571 0.58942 0.66401 0.81909 0.87968 -9.22599102e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.66715 2.73814 2.67381 2.73117 3.41608 2.72513 1.82575 1.85636 1.99404 1.83653 1.82744 1.82816 1.83466 1.95179 1.96006 1.95485 2.84692 2.86745 2.87026 1.84094 1.82719 1.83902 1.88313 1.91710 1.89156 1.87347 1.93882 1.95843 2.05229 1.97747 1.96793 1.92813 2.65089 1.90106 1.84204 1.89625 1.81872 1.80871 1.87159 1.94753 1.84317 1.76779 1.77652 1.84217 1.95211 1.91961 1.83355 1.73885 3.03522 2.97656 2.98713 2.95572 3.14790 3.14474 3.10737 3.14458 1.03693 -1.02827 3.10794 1.02527 -3.05158 -1.04065 1.16568 -3.13794 -0.93161 -0.48213 -1.72716 0.28695 2.35073 -1.91834 1.17535 -0.78078 0.22730 2.16442 2.23674 -2.10933 1.57203 -0.36067 -2.84002 1.51047 -1.15605 0.73475 -3.02994 -1.13914 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00005 -0.00007 0.00003 -0.00001 0.00007 -0.00007 0.00000 -0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00020 0.00005 -0.00019 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00007 -0.00005 0.00002 0.00002 -0.00015 -0.00001 0.00013 -0.00014 0.00006 -0.00004 -0.00005 -0.00009 0.00011 0.00011 0.00019 -0.00001 -0.00018 0.00002 -0.00001 -0.00000 -0.00024 0.00005 -0.00004 0.00012 0.00011 0.00010 0.00026 -0.00023 0.00025 0.00032 0.00004 -0.00012 -0.00014 -0.00019 0.00015 0.00019 0.00018 0.00023 0.00011 0.00015 0.00032 -0.00056 -0.00054 -0.00052 -0.00051 -0.00001 -0.00015 0.00034 0.00040 0.00035 0.00041 -0.00026 -0.00026 -0.00012 -0.00012 -0.00060 -0.00058 -0.00063 -0.00060 -0.00006 -0.00006 -0.00002 0.00006 0.00031 -0.00051 0.00000 -0.00001 0.00016 -0.00002 -0.00000 -0.00001 0.00000 -0.00009 0.00005 0.00001 -0.00024 0.00025 -0.00017 0.00000 -0.00001 -0.00002 0.00004 -0.00004 0.00006 0.00000 -0.00000 -0.00005 0.00010 -0.00002 -0.00003 0.00005 -0.00026 0.00000 0.00002 -0.00009 0.00007 -0.00004 0.00019 -0.00005 -0.00001 0.00017 -0.00005 -0.00002 -0.00001 0.00020 -0.00001 0.00017 0.00006 0.00021 0.00002 0.00009 -0.00014 -0.00029 -0.00022 0.00001 -0.00014 -0.00011 -0.00005 -0.00018 -0.00015 -0.00026 -0.00023 -0.00023 -0.00019 0.00053 0.00015 0.00010 0.00018 0.00013 -0.00030 -0.00052 -0.00009 -0.00018 -0.00007 -0.00016 -0.00034 -0.00038 -0.00025 -0.00029 0.00011 0.00023 -0.00002 0.00010 -0.00001 -0.00013 0.00001 0.00005 0.00038 -0.00058 0.00001 -0.00002 0.00019 -0.00004 -0.00000 -0.00003 0.00001 -0.00008 0.00006 -0.00000 -0.00044 0.00030 -0.00036 -0.00001 -0.00001 -0.00003 0.00005 -0.00006 0.00002 0.00008 -0.00005 -0.00003 0.00012 -0.00017 -0.00003 0.00018 -0.00040 0.00006 -0.00003 -0.00014 -0.00002 0.00006 0.00030 0.00014 -0.00003 -0.00001 -0.00003 -0.00004 -0.00001 -0.00005 0.00004 0.00013 0.00018 0.00032 0.00012 0.00035 -0.00037 -0.00004 0.00010 0.00005 -0.00026 -0.00026 -0.00023 -0.00004 0.00004 -0.00008 -0.00000 -0.00012 -0.00004 0.00085 -0.00041 -0.00044 -0.00034 -0.00038 -0.00032 -0.00066 0.00025 0.00022 0.00028 0.00025 -0.00060 -0.00064 -0.00038 -0.00042 -0.00049 -0.00035 -0.00065 -0.00050 2.66714 2.73801 2.67382 2.73123 3.41646 2.72455 1.82576 1.85634 1.99422 1.83649 1.82744 1.82814 1.83467 1.95172 1.96013 1.95485 2.84648 2.86775 2.86990 1.84093 1.82718 1.83899 1.88318 1.91704 1.89158 1.87355 1.93876 1.95840 2.05241 1.97730 1.96790 1.92831 2.65049 1.90113 1.84201 1.89611 1.81870 1.80877 1.87190 1.94767 1.84315 1.76778 1.77649 1.84213 1.95209 1.91956 1.83359 1.73898 3.03540 2.97688 2.98725 2.95607 3.14753 3.14470 3.10747 3.14463 1.03667 -1.02852 3.10770 1.02523 -3.05154 -1.04073 1.16568 -3.13806 -0.93165 -0.48128 -1.72758 0.28651 2.35039 -1.91871 1.17504 -0.78144 0.22756 2.16464 2.23702 -2.10908 1.57143 -0.36131 -2.84040 1.51005 -1.15654 0.73440 -3.03058 -1.13965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000012 0.001593 0.000516 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.474653e-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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4114 1.449 1.4149 1.4453 1.8077 1.4421 0.9661 0.9823 1.0552 0.9718 0.967 0.9674 0.9709 1.0328 1.0372 1.0345 1.5065 1.5174 1.5189 0.9742 0.9669 0.9732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.8954 109.842 108.3786 107.3422 111.086 112.2099 117.5875 113.3006 112.7541 110.4735 151.8849 108.9229 105.5411 108.6474 104.2048 103.6312 107.2345 111.5854 105.606 101.2866 101.7873 105.5484 111.8474 109.9853 105.0549 99.6287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 8 1 1 1 8 1 1 -1 -1 -1 -1 -2 -2 -2 173.9052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.5445 171.1498 169.3503 180.3611 180.1802 178.0394 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 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 59.4118 -58.9153 178.0717 58.7436 -174.8428 -59.6249 66.7887 -179.7907 -53.3772 -27.624 -98.9592 16.4412 134.6869 -109.9126 67.3428 -44.7353 13.0235 124.0122 128.1557 -120.8556 90.0704 -20.6649 -162.7211 86.5436 -66.2367 42.0979 -173.6027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0206989809 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3255,-.7156,.5693;-.3951,-1.1499,-.5476;.6133,.666,.4117;-.4298,-.8788,1.7299;1.554,-1.5096,.6353;-.9601,1.7372,.4332;2.3262,-1.6286,-.4833;1.8991,.9765,-1.9771;-2.383,1.8179,3.3729;-2.8166,.8022,-2.1222;2.9271,-1.6833,-1.3768;2.5715,-2.3914,-1.9354;-1.911,1.9651,.4483;-2.2657,1.6844,1.3906;2.7924,-.7868,-1.8816;-2.3586,1.3461,-.2685;-2.7583,1.2473,2.6905;-2.3618,.3813,2.8502;2.5543,.5235,-2.5229;3.3565,1.0519,-2.4299;-2.9107,.4181,-1.2416;-2.2909,-.3243,-1.228;2.1116,-1.2902,1.3923; 0.000000 1.398256 0.000000 1.420021 2.287877 0.000000 1.394292 2.293809 2.282918 0.000000 1.464273 2.308161 2.380780 2.351915 0.000000 2.772652 3.101036 1.903552 2.967496 4.111378 0.000000 2.438121 2.763818 3.000076 3.613303 1.364456 4.792560 0.000000 3.438533 3.439198 2.730621 4.754719 3.622765 3.816160 3.033238 0.000000 4.649186 5.303739 4.367296 3.713023 5.836684 3.266992 6.994689 6.904136 0.000000 4.406889 3.486236 4.266606 4.833366 5.661346 3.294139 5.919755 4.721163 5.605031 0.000000 3.389941 3.465363 3.751187 4.644014 2.442088 5.485054 1.078081 2.914048 7.938172 6.302647 0.000000 3.758502 3.502595 4.323358 4.972935 2.901951 5.926902 1.658469 3.434655 8.393073 6.266270 0.969504 0.000000 3.493254 3.604578 2.839214 3.453138 4.910708 0.977964 5.633551 4.623502 2.966107 2.963173 6.328410 6.689887 0.000000 3.626120 3.910085 3.206830 3.171042 5.036093 1.619868 5.964318 5.402567 1.990271 3.663592 6.779693 7.146540 1.045221 0.000000 3.478169 3.474403 3.481172 4.840854 2.896722 5.080359 1.697453 1.978948 7.821723 5.834702 1.037687 1.620681 5.926508 6.511393 0.000000 3.486688 3.187980 3.123713 3.558685 4.927550 1.612861 5.553621 4.602582 3.671979 1.985399 6.192245 6.407323 1.047587 1.695834 5.803801 0.000000 4.226372 4.670782 4.110739 3.296197 5.515465 2.927276 6.648014 6.599309 0.965465 4.833599 7.579853 7.940143 2.502094 1.457201 7.473407 2.987527 0.000000 3.691471 4.213913 3.857183 2.564246 4.880005 3.105643 6.093349 6.466192 1.528860 5.010884 7.078215 7.411260 2.912153 1.959008 7.093632 3.264559 0.965767 0.000000 4.008064 3.924413 3.521341 5.381189 3.886935 4.749992 2.973821 0.965595 7.798268 5.393092 2.514479 2.973632 5.553852 6.316268 1.478092 5.467691 7.478423 7.284070 0.000000 4.615859 4.739742 3.968506 5.947019 4.382412 5.224930 3.469269 1.528006 8.197652 6.185849 2.962212 3.566114 6.071633 6.826794 1.999866 6.117241 7.977922 7.811995 0.965027 0.000000 3.877803 3.044428 3.900438 4.082464 5.212725 2.889614 5.673556 4.897630 4.850914 0.965344 6.205946 6.199165 2.499684 2.991312 5.864016 1.453538 4.021419 4.128588 5.614217 6.410281 0.000000 3.198193 2.176791 3.479009 3.538375 4.433935 2.963203 4.855191 4.450711 5.076021 1.531369 5.394033 5.330658 2.862862 3.300420 5.145914 1.927573 4.247703 4.139390 5.086392 5.935588 0.967279 0.000000 2.048862 3.172748 2.652009 2.596525 0.965443 4.418208 1.917936 4.066443 5.812472 6.404494 2.913255 3.535188 5.260205 5.292358 3.381634 5.448997 5.642729 4.993038 4.337516 4.652327 5.922782 5.213500 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2934,-.8605,.2068;-.3408,.0787,1.2416;-.149,-.1685,-1.0248;.8025,-1.7075,.3674;-1.5447,-1.62,.2454;1.5191,.7399,-1.15;-2.7284,-.9435,.2967;-2.1898,1.6368,-1.2041;4.0504,-1.3118,-1.3878;1.6025,2.9729,1.2703;-3.6475,-.3801,.3121;-3.8366,-.1384,1.2317;2.3903,1.0934,-.8808;3.0167,.2663,-.7537;-3.4682,.4968,-.2131;2.2357,1.535,.0565;3.8671,-.8967,-.5356;3.325,-1.5402,-.0615;-3.1284,1.7081,-.989;-3.5787,1.6535,-1.8407;1.9508,2.0786,1.3741;1.1982,1.5541,1.681;-1.5947,-2.3102,-.4279; 1.2060451 0.4811584 0.4196646 -24.64967 -24.64700 -24.64310 -19.18839 -19.18526 -19.16082 -19.15943 -19.15927 -19.13686 -6.85740 -1.20608 -1.16123 -1.15888 -1.09398 -1.08908 -1.05146 -1.04683 -1.04374 -1.02147 -0.59024 -0.58550 -0.58362 -0.58122 -0.57817 -0.55982 -0.55896 -0.55847 -0.53531 -0.50896 -0.50333 -0.45742 -0.44990 -0.43129 -0.42976 -0.42191 -0.41716 -0.41258 -0.40662 -0.39480 -0.39087 -0.37352 -0.36902 -0.35985 -0.35524 -0.35176 -0.33678 -0.01203 0.00902 0.01773 0.02731 0.05125 0.06742 0.08489 0.09947 0.10038 0.10977 0.11645 0.12453 0.13731 0.13768 0.14461 0.15304 0.15382 0.15951 0.16224 0.16644 0.17136 0.17558 0.18700 0.19174 0.19715 0.20987 0.21318 0.21680 0.22585 0.23251 0.24094 0.24795 0.25778 0.26305 0.26853 0.27564 0.27987 0.28853 0.29251 0.29577 0.31089 0.31563 0.33538 0.34154 0.34388 0.34786 0.35908 0.37512 0.38056 0.40401 0.40988 0.44303 0.45261 0.47184 0.47566 0.48503 0.49173 0.49911 0.50481 0.51962 0.52527 0.53109 0.53716 0.54585 0.55336 0.56530 0.57400 0.58274 0.61115 0.63044 0.64016 0.65692 0.66973 0.75294 0.88343 0.90897 0.91524 0.92980 0.93474 0.94136 0.95869 0.97185 0.98776 0.99490 1.00598 1.01201 1.02184 1.02329 1.03834 1.05328 1.07186 1.08340 1.09393 1.14627 1.17023 1.18470 1.21296 1.21716 1.25319 1.26187 1.28335 1.29728 1.30518 1.32024 1.33079 1.34375 1.36787 1.39136 1.39450 1.40265 1.42621 1.42874 1.43439 1.44465 1.45295 1.46251 1.47940 1.50084 1.52149 1.53159 1.56313 1.57603 1.60169 1.61584 1.63025 1.64645 1.65524 1.66437 1.67767 1.68798 1.70350 1.74817 1.80255 1.81741 1.84626 1.85771 1.92490 1.94476 1.96965 1.97938 1.98297 1.99400 2.01891 2.02224 2.03696 2.05425 2.07799 2.12584 2.18492 2.24366 2.26465 2.30473 2.32028 2.33663 2.34720 2.38989 2.41067 2.56832 2.58123 2.58961 2.60359 2.61581 2.63240 2.65621 2.67090 2.74744 2.77300 2.78779 2.82861 2.85827 3.10825 3.11756 3.12547 3.13722 3.16098 3.16344 3.16691 3.18623 3.25123 3.26507 3.27208 3.27528 3.28577 3.28728 3.29821 3.30411 3.46191 3.48649 3.49783 3.63388 3.67138 3.68407 3.77254 3.78862 3.80095 3.81344 3.82800 3.83387 3.83509 3.84165 3.85710 3.86551 3.87302 3.88164 3.89257 3.89836 3.91880 3.95729 3.97455 4.10322 4.24344 4.26151 4.38889 4.64813 4.66771 4.93431 4.94530 4.96244 5.00534 5.09458 5.13915 5.25693 5.32823 5.35805 5.39221 5.51916 5.58133 5.58554 5.58928 5.66238 5.68641 5.80036 5.86175 6.29590 6.32640 6.39386 6.40895 6.46939 6.47879 6.54437 6.58355 6.60616 14.56165 49.83806 49.84059 49.86775 49.88357 49.89196 49.93393 66.82839 66.83432 66.84809 1-A. -3.4224 2.9753 -4.3661 6.2951 -16.6423 -43.0790 -49.1321 -6.1447 -4.7211 5.1237 19.6421 -6.7945 -12.8476 -6.1447 -4.7211 5.1237 -70.8814 19.7803 -17.2552 18.4467 -20.5256 -43.3213 -22.1970 8.3392 -7.4342 24.2113 -1635.7668 -507.8211 -278.6965 -196.3569 -142.7640 51.7613 65.8585 -3.2402 -9.4159 -380.7028 -224.0871 -130.0450 -1.8616 25.4726 -65.3037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3888,-.7078,.8924;-.5534,-1.2033,-.0342;.7138,.6523,.5129;-.1874,-.6591,2.1838;1.5598,-1.5538,.8483;-.6379,1.8513,.4563;2.1692,-1.6167,-.4572;1.0443,.8431,-1.4366;-2.6077,1.3822,3.1291;-1.606,.8397,-2.418;2.5584,-1.5688,-1.4368;2.2808,-2.3607,-1.925;-1.5847,2.0846,.3376;-2.0573,1.6537,1.1542;2.1163,-.7419,-1.8701;-1.8657,1.545,-.499;-2.5699,.8513,2.3217;-1.8388,.2216,2.456;1.3739,.5133,-2.2893;1.9763,1.1955,-2.6157;-2.096,.5601,-1.6321;-1.6035,-.2045,-1.2858;2.2164,-1.3183,1.5168; 0.000000 1.411395 0.000000 1.448961 2.312647 0.000000 1.414920 2.312945 2.307314 0.000000 1.445274 2.316714 2.386446 2.374195 0.000000 2.791653 3.094876 1.807712 3.080456 4.071632 0.000000 2.411893 2.786093 2.864853 3.666782 1.442076 4.554198 0.000000 2.873917 2.950776 1.986508 4.108635 3.351376 2.725633 2.876649 0.000000 4.283626 4.572859 4.290593 3.304221 5.584766 3.353221 6.683757 5.871356 0.000000 4.163270 3.311188 3.742522 5.043295 5.139967 3.197156 4.912258 2.826135 5.662801 0.000000 3.297516 3.432768 3.483809 4.634180 2.493816 5.049402 1.055198 2.847716 7.499548 4.909678 0.000000 3.774828 3.598187 4.180534 5.086183 2.976868 5.650649 1.649383 3.468713 7.965498 5.058901 0.970860 0.000000 3.464123 3.465852 2.713914 3.590058 4.835976 0.982343 5.331304 3.405997 3.054842 3.023831 5.801781 6.310473 0.000000 3.410073 3.440413 3.015445 3.147271 4.844049 1.594014 5.581655 4.121787 2.068020 3.691452 6.196917 6.664493 1.037221 0.000000 3.258350 3.272687 3.096692 4.663452 2.891089 4.440965 1.662595 1.962002 7.198552 4.081296 1.032845 1.628061 5.153702 5.683668 0.000000 3.477738 3.080861 2.911202 3.856493 4.811703 1.585587 5.126299 3.136898 3.706769 2.060901 5.490717 5.872129 1.034463 1.667856 4.792360 0.000000 3.636988 3.719932 3.754209 2.824291 5.000987 2.865764 6.022631 5.214142 0.967038 4.836678 6.803104 7.202776 2.535383 1.506525 6.486122 2.988899 0.000000 2.875914 3.143837 3.236803 1.891268 4.157804 2.845522 5.284881 4.883725 1.546309 4.918481 6.139587 6.544611 2.832435 1.947597 5.940211 3.237936 0.974183 0.000000 3.547515 3.427325 2.882244 4.880633 3.761899 3.657261 2.919895 0.971848 6.779861 3.000473 2.542550 3.035657 4.257117 4.993121 1.517390 3.842515 6.076924 5.737962 0.000000 4.295336 4.337971 3.417201 5.581795 4.442040 4.086689 3.550329 1.543751 7.351890 3.605367 3.061021 3.635514 4.710998 5.540048 2.080712 4.400458 6.720460 6.420731 0.966907 0.000000 3.762389 2.835948 3.536209 4.437387 4.897555 2.855652 4.930625 3.159122 4.858638 0.967423 5.121881 5.270053 2.542715 2.993506 4.415393 1.518876 3.992702 4.110118 3.531951 4.237391 0.000000 2.994603 1.914922 3.056038 3.774942 4.047420 2.862415 4.112716 2.851512 4.797579 1.540142 4.382403 4.488401 2.806359 3.100375 3.803594 1.936106 3.881021 3.773289 3.222938 4.067436 0.973166 0.000000 2.025441 3.176535 2.673735 2.580245 0.966147 4.395218 1.996917 3.842916 5.758783 5.894872 2.983852 3.596687 5.236269 5.218086 3.437007 5.378301 5.316369 4.438263 4.307047 4.842983 5.660464 4.866903 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2085,-1.0985,.0635;-.1286,-.3046,1.2277;-.1227,-.217,-1.0832;.8993,-1.9767,.0041;-1.4676,-1.8078,.0811;1.3634,.7988,-1.2491;-2.6136,-.9343,.1367;-1.2738,1.3915,-.8981;4.0393,-1.0738,-.4893;.2963,2.9578,.8537;-3.3839,-.2131,.1421;-3.7174,-.1155,1.0487;2.1303,1.2808,-.8689;2.7361,.532,-.484;-2.9355,.6729,-.142;1.7242,1.7899,-.0652;3.4034,-.6757,.1209;2.6584,-1.3015,.1682;-2.081,1.8413,-.5971;-2.4469,2.2702,-1.3826;.959,2.313,1.1381;.4523,1.5146,1.3684;-1.5545,-2.4331,-.6502; 1.1288062 0.6730455 0.5051986 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.86D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -1.34646340e+00 1.17056192e+00 -1.71775795e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.006374472 -0.003474146 0.000258055 -0.006028326 -0.002451936 -0.007801045 0.000829780 0.009156765 -0.001227755 -0.006162831 -0.000347596 0.008228672 0.001489604 -0.001103471 0.001414879 0.002229797 -0.000885997 0.000297364 -0.001086165 0.000651931 0.000382663 -0.003087422 0.000953084 0.001516805 0.000126383 0.002090803 0.002148916 -0.000764737 0.001042768 -0.002483427 0.000770855 -0.000181701 -0.002442774 0.000545534 -0.000960077 -0.000217743 0.000700108 -0.000502743 -0.000101154 0.000147800 0.000946492 -0.002687980 0.000250123 -0.002514514 0.000948061 0.000847528 0.001801389 0.001765204 -0.001311021 0.000007061 0.000832604 0.001065800 -0.003286009 -0.000079498 -0.000028227 0.000311958 -0.001492878 0.002515627 0.001990174 -0.000716828 -0.001581560 -0.000184537 -0.000310310 0.002964059 -0.003525866 0.000957063 -0.000807180 0.000466167 0.000811106 0.009156765 0.002624713 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018985795314 -784.018986522645 -0.000000727331 -784.018986524512 -0.000000001867 -784.018986530618 -0.000000006106 -784.018986530849 -0.000000000231 -784.018986530846 0.000000000004 -784.018986531 6 7.814129098260e+02 -3.258595269826e+03 9.858404987354e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT32553.400S Wed Jun 28 22:09:18 2023 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 B F F F O H H H H H O H O H H H O H O H O H H 1.039507 -0.476088 -0.470126 -0.462702 -0.816699 0.391939 0.586874 0.342464 0.339419 0.339595 -0.634757 0.357852 -0.664250 0.553566 0.535847 0.537039 -0.619475 0.343815 -0.623043 0.341075 -0.627899 0.351766 0.334282 1.00000 -24.66144 -24.65665 -24.65658 -19.19757 -19.19646 -19.15459 -19.15261 -19.15249 -19.14076 -6.87099 -1.21273 -1.16945 -1.16895 -1.10070 -1.09875 -1.04198 -1.04097 -1.03658 -1.02666 -0.59730 -0.59670 -0.58525 -0.58384 -0.58242 -0.55955 -0.55687 -0.55288 -0.53993 -0.51704 -0.50827 -0.45955 -0.45240 -0.43766 -0.43409 -0.42769 -0.41741 -0.41497 -0.40962 -0.40149 -0.39935 -0.38533 -0.37745 -0.35519 -0.35229 -0.34673 -0.34274 -0.01145 0.01422 0.01736 0.03120 0.05721 0.07014 0.08602 0.09244 0.09813 0.11569 0.11999 0.13224 0.14037 0.14563 0.14733 0.15096 0.15759 0.16308 0.16890 0.17357 0.17897 0.18515 0.19121 0.20122 0.21578 0.21803 0.22612 0.22887 0.23676 0.24239 0.24539 0.25356 0.25599 0.26213 0.26763 0.27420 0.27953 0.28167 0.28700 0.29838 0.30360 0.32400 0.33055 0.34594 0.34976 0.35665 0.36588 0.38345 0.39309 0.40031 0.41550 0.44354 0.45531 0.47806 0.48337 0.48568 0.48991 0.49895 0.50875 0.51482 0.51830 0.53673 0.54636 0.55299 0.55752 0.57968 0.58399 0.60192 0.61731 0.63235 0.66417 0.66516 0.67762 0.75646 0.89265 0.91082 0.93414 0.93554 0.93822 0.94725 0.96886 0.97997 0.99058 1.00785 1.01570 1.02398 1.02815 1.03562 1.06180 1.07100 1.08683 1.09293 1.09839 1.16580 1.18139 1.20056 1.20713 1.23066 1.24587 1.27465 1.28035 1.29768 1.30543 1.32637 1.33344 1.34824 1.36604 1.37919 1.38926 1.40301 1.42096 1.42579 1.43121 1.44211 1.44857 1.46817 1.48543 1.50157 1.51051 1.55530 1.57648 1.57936 1.58772 1.60389 1.63582 1.63893 1.65320 1.69408 1.70189 1.71998 1.73700 1.74564 1.79094 1.82013 1.83078 1.85598 1.92052 1.94437 1.98198 1.98967 1.99872 2.00782 2.01610 2.04933 2.09310 2.14193 2.15950 2.20393 2.20421 2.22534 2.26674 2.29467 2.34806 2.35440 2.38780 2.42363 2.44330 2.56112 2.58713 2.60776 2.64121 2.66906 2.68654 2.70522 2.71817 2.74407 2.76745 2.79740 2.80253 2.87898 3.10816 3.11124 3.11217 3.12567 3.13431 3.14271 3.15670 3.19129 3.21096 3.25271 3.25852 3.28123 3.28444 3.29514 3.31733 3.32234 3.44265 3.46793 3.51252 3.65787 3.67756 3.68967 3.76702 3.78419 3.79763 3.81287 3.82196 3.82248 3.82465 3.84086 3.85033 3.86324 3.86955 3.87946 3.90093 3.90532 3.91923 3.93794 3.95558 4.08139 4.20737 4.22197 4.35639 4.63919 4.65437 4.95174 4.96177 4.97908 5.01873 5.10119 5.15663 5.25435 5.33741 5.36190 5.38253 5.51666 5.59152 5.60255 5.61038 5.62399 5.65331 5.70953 5.76624 6.29209 6.37126 6.39141 6.42895 6.47307 6.50613 6.57682 6.61134 6.62971 14.53458 49.83352 49.83966 49.87546 49.88405 49.89958 49.94095 66.82460 66.83024 66.84754 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 B F F F O H H H H H O H O H H H O H O H O H H 1.032353 -0.464029 -0.475584 -0.466639 -0.762942 0.361361 0.543069 0.357629 0.343024 0.327101 -0.571991 0.367598 -0.531868 0.503779 0.526086 0.490843 -0.660511 0.352814 -0.666424 0.347719 -0.624999 0.341779 0.329832 1.00000 -2.03436577e+00 1.40063930e+00 -1.78204765e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1708 3.5601 -4.5295 7.7413 -19.7098 -46.8933 -56.9498 -7.9524 -8.6898 -0.7765 21.4745 -5.7090 -15.7655 -7.9524 -8.6898 -0.7765 -27.8420 21.0206 -11.1176 -20.3933 -16.7245 -14.2471 -22.3663 3.9264 -24.2222 9.4756 -946.1716 -671.4328 -239.3805 -146.1359 -190.1551 -28.1479 1.1086 -9.0465 -19.3990 -308.3783 -231.3540 -159.0484 -4.5887 29.3210 -34.8846 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0189865 4.961E-9 1.813E-5 -2.8465677,-3.6693864,6.515954,-8.9805525,-11.7205368,5.67018 C01 [X(B1F3H13O6)] 2.1799987 1.2891739 -1.6916751 0.000018845 -0.000006545 -0.000044226 0.000014325 0.000013786 0.000019200 -0.000016872 -0.000006858 0.000012224 0.000011671 -0.000007291 -0.000005871 0.000047198 0.000012780 -0.000003484 -0.000003571 -0.000002549 -0.000012008 -0.000020797 0.000015386 0.000004289 -0.000003579 0.000002799 -0.000018486 0.000000127 -0.000026934 0.000004006 -0.000010705 -0.000017399 0.000009622 0.000017118 0.000038259 -0.000000838 0.000012698 0.000026313 -0.000010205 -0.000040431 -0.000029306 0.000023969 0.000001444 -0.000023887 0.000023707 0.000004542 0.000007177 -0.000011525 -0.000008671 -0.000030832 -0.000040470 -0.000008226 -0.000010976 -0.000001188 0.000004301 -0.000006186 0.000005103 -0.000007564 0.000021415 0.000011137 -0.000021290 0.000013007 -0.000001083 0.000006133 -0.000002196 0.000044654 -0.000003780 -0.000000684 -0.000011745 0.000007083 0.000020719 0.000003217 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3888,-.7078,.8924;-.5534,-1.2033,-.0342;.7138,.6523,.5129;-.1874,-.6591,2.1838;1.5598,-1.5538,.8483;-.6379,1.8513,.4563;2.1692,-1.6167,-.4572;1.0443,.8431,-1.4366;-2.6077,1.3822,3.1291;-1.606,.8397,-2.418;2.5584,-1.5688,-1.4368;2.2808,-2.3607,-1.925;-1.5847,2.0846,.3376;-2.0573,1.6537,1.1542;2.1163,-.7419,-1.8701;-1.8657,1.545,-.499;-2.5699,.8513,2.3217;-1.8388,.2216,2.456;1.3739,.5133,-2.2893;1.9763,1.1955,-2.6157;-2.096,.5601,-1.6321;-1.6035,-.2045,-1.2858;2.2164,-1.3183,1.5168; Gaussian 16 GINC-DEPAZ09 LAMSABHI Optimization basicity/ CONF21 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3888,-.7078,.8924;-.5534,-1.2033,-.0342;.7138,.6523,.5129;-.1874,-.6591,2.1838;1.5598,-1.5538,.8483;-.6379,1.8513,.4563;2.1692,-1.6167,-.4572;1.0443,.8431,-1.4366;-2.6077,1.3822,3.1291;-1.606,.8397,-2.418;2.5584,-1.5688,-1.4368;2.2808,-2.3607,-1.925;-1.5847,2.0846,.3376;-2.0573,1.6537,1.1542;2.1163,-.7419,-1.8701;-1.8657,1.545,-.499;-2.5699,.8513,2.3217;-1.8388,.2216,2.456;1.3739,.5133,-2.2893;1.9763,1.1955,-2.6157;-2.096,.5601,-1.6321;-1.6035,-.2045,-1.2858;2.2164,-1.3183,1.5168; Optimization basicity/ CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF21/opt-b3lyp.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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4114 1.449 1.4149 1.4453 1.8077 1.4421 0.9661 0.9823 1.0552 0.9718 0.967 0.9674 0.9709 1.0328 1.0372 1.0345 1.5065 1.5174 1.5189 0.9742 0.9669 0.9732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.8954 109.842 108.3786 107.3422 111.086 112.2099 117.5875 113.3006 112.7541 110.4735 151.8849 108.9229 105.5411 108.6474 104.2048 103.6312 107.2345 111.5854 105.606 101.2866 101.7873 105.5484 111.8474 109.9853 105.0549 99.6287 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 8 1 1 1 8 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 173.9052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.5445 171.1498 169.3503 180.3611 180.1802 178.0394 180.171 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 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 59.4118 -58.9153 178.0717 58.7436 -174.8428 -59.6249 66.7887 -179.7907 -53.3772 -27.624 -98.9592 16.4412 134.6869 -109.9126 67.3428 -44.7353 13.0235 124.0122 128.1557 -120.8556 90.0704 -20.6649 -162.7211 86.5436 -66.2367 42.0979 -173.6027 -65.268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00070 0.00142 0.00212 0.00268 0.00570 0.00641 0.00835 0.01069 0.01165 0.01580 0.01934 0.01997 0.02181 0.02353 0.02529 0.02705 0.02877 0.02998 0.03465 0.03592 0.03791 0.03905 0.04049 0.04620 0.04774 0.05020 0.05279 0.05376 0.05911 0.06916 0.07654 0.07822 0.08324 0.08814 0.08943 0.09288 0.09471 0.10373 0.13311 0.15230 0.17361 0.18948 0.24162 0.25750 0.28426 0.31190 0.32501 0.34980 0.35106 0.38723 0.43434 0.44791 0.48372 0.49302 0.49779 0.50742 0.51935 0.52158 0.52167 0.52206 0.71326 0.75872 Angle between quadratic step and forces= 76.74 degrees. 1 2 3 0.00148118 0.00000424 0.00000000 0.00000134 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.66715 2.73814 2.67381 2.73117 3.41608 2.72513 1.82575 1.85636 1.99404 1.83653 1.82744 1.82816 1.83466 1.95179 1.96006 1.95485 2.84692 2.86745 2.87026 1.84094 1.82719 1.83902 1.88313 1.91710 1.89156 1.87347 1.93882 1.95843 2.05229 1.97747 1.96793 1.92813 2.65089 1.90106 1.84204 1.89625 1.81872 1.80871 1.87159 1.94753 1.84317 1.76779 1.77652 1.84217 1.95211 1.91961 1.83355 1.73885 3.03522 2.97656 2.98713 2.95572 3.14790 3.14474 3.10737 3.14458 1.03693 -1.02827 3.10794 1.02527 -3.05158 -1.04065 1.16568 -3.13794 -0.93161 -0.48213 -1.72716 0.28695 2.35073 -1.91834 1.17535 -0.78078 0.22730 2.16442 2.23674 -2.10933 1.57203 -0.36067 -2.84002 1.51047 -1.15605 0.73475 -3.02994 -1.13914 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00028 0.00008 0.00012 0.00099 -0.00107 0.00001 -0.00006 0.00034 -0.00008 -0.00001 -0.00000 -0.00002 -0.00018 -0.00002 0.00050 -0.00013 0.00044 -0.00224 -0.00000 -0.00002 -0.00003 0.00010 -0.00012 0.00009 0.00007 -0.00001 -0.00012 0.00088 -0.00049 -0.00009 0.00030 -0.00081 0.00021 0.00029 -0.00003 0.00001 -0.00006 0.00019 -0.00006 -0.00007 -0.00008 -0.00001 -0.00003 0.00015 0.00022 -0.00000 0.00065 0.00027 0.00041 0.00011 0.00055 -0.00057 0.00018 -0.00005 -0.00024 -0.00143 -0.00138 -0.00126 0.00025 0.00017 0.00008 0.00000 0.00008 0.00001 0.00421 -0.00236 -0.00194 -0.00206 -0.00164 -0.00269 -0.00288 0.00153 0.00156 0.00200 0.00202 -0.00113 -0.00107 -0.00107 -0.00101 -0.00034 0.00009 -0.00049 -0.00007 -0.00008 -0.00028 0.00008 0.00012 0.00099 -0.00107 0.00001 -0.00006 0.00034 -0.00008 -0.00001 -0.00000 -0.00002 -0.00018 -0.00002 0.00050 -0.00013 0.00044 -0.00224 -0.00000 -0.00002 -0.00003 0.00010 -0.00012 0.00009 0.00007 -0.00001 -0.00012 0.00088 -0.00049 -0.00009 0.00030 -0.00081 0.00021 0.00029 -0.00003 0.00001 -0.00006 0.00019 -0.00006 -0.00007 -0.00008 -0.00001 -0.00003 0.00015 0.00022 -0.00000 0.00065 0.00027 0.00041 0.00011 0.00055 -0.00057 0.00018 -0.00005 -0.00024 -0.00143 -0.00138 -0.00126 0.00025 0.00017 0.00008 0.00000 0.00008 0.00001 0.00421 -0.00236 -0.00194 -0.00206 -0.00164 -0.00269 -0.00288 0.00153 0.00156 0.00200 0.00202 -0.00113 -0.00107 -0.00107 -0.00101 -0.00034 0.00009 -0.00049 -0.00007 2.66707 2.73786 2.67389 2.73130 3.41707 2.72405 1.82576 1.85630 1.99438 1.83644 1.82743 1.82816 1.83464 1.95162 1.96004 1.95535 2.84679 2.86789 2.86802 1.84094 1.82717 1.83899 1.88323 1.91699 1.89166 1.87354 1.93881 1.95831 2.05317 1.97698 1.96784 1.92842 2.65008 1.90127 1.84234 1.89623 1.81873 1.80864 1.87178 1.94747 1.84311 1.76770 1.77651 1.84213 1.95226 1.91983 1.83355 1.73950 3.03549 2.97697 2.98724 2.95627 3.14733 3.14492 3.10732 3.14434 1.03551 -1.02964 3.10668 1.02552 -3.05141 -1.04057 1.16569 -3.13786 -0.93160 -0.47792 -1.72952 0.28501 2.34867 -1.91998 1.17266 -0.78365 0.22884 2.16598 2.23874 -2.10731 1.57089 -0.36174 -2.84109 1.50946 -1.15638 0.73483 -3.03043 -1.13921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000012 0.005320 0.001482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.153611e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 707.3363168934 23 23 23 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=141 Grimme-D3(BJ) -0.0237222433 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.411395 0.000000 1.448961 2.312647 0.000000 1.414920 2.312945 2.307314 0.000000 1.445274 2.316714 2.386446 2.374195 0.000000 2.791653 3.094876 1.807712 3.080456 4.071632 0.000000 2.411893 2.786093 2.864853 3.666782 1.442076 4.554198 0.000000 2.873917 2.950776 1.986508 4.108635 3.351376 2.725633 2.876649 0.000000 4.283626 4.572859 4.290593 3.304221 5.584766 3.353221 6.683757 5.871356 0.000000 4.163270 3.311188 3.742522 5.043295 5.139967 3.197156 4.912258 2.826135 5.662801 0.000000 3.297516 3.432768 3.483809 4.634180 2.493816 5.049402 1.055198 2.847716 7.499548 4.909678 0.000000 3.774828 3.598187 4.180534 5.086183 2.976868 5.650649 1.649383 3.468713 7.965498 5.058901 0.970860 0.000000 3.464123 3.465852 2.713914 3.590058 4.835976 0.982343 5.331304 3.405997 3.054842 3.023831 5.801781 6.310473 0.000000 3.410073 3.440413 3.015445 3.147271 4.844049 1.594014 5.581655 4.121787 2.068020 3.691452 6.196917 6.664493 1.037221 0.000000 3.258350 3.272687 3.096692 4.663452 2.891089 4.440965 1.662595 1.962002 7.198552 4.081296 1.032845 1.628061 5.153702 5.683668 0.000000 3.477738 3.080861 2.911202 3.856493 4.811703 1.585587 5.126299 3.136898 3.706769 2.060901 5.490717 5.872129 1.034463 1.667856 4.792360 0.000000 3.636988 3.719932 3.754209 2.824291 5.000987 2.865764 6.022631 5.214142 0.967038 4.836678 6.803104 7.202776 2.535383 1.506525 6.486122 2.988899 0.000000 2.875914 3.143837 3.236803 1.891268 4.157804 2.845522 5.284881 4.883725 1.546309 4.918481 6.139587 6.544611 2.832435 1.947597 5.940211 3.237936 0.974183 0.000000 3.547515 3.427325 2.882244 4.880633 3.761899 3.657261 2.919895 0.971848 6.779861 3.000473 2.542550 3.035657 4.257117 4.993121 1.517390 3.842515 6.076924 5.737962 0.000000 4.295336 4.337971 3.417201 5.581795 4.442040 4.086689 3.550329 1.543751 7.351890 3.605367 3.061021 3.635514 4.710998 5.540048 2.080712 4.400458 6.720460 6.420731 0.966907 0.000000 3.762389 2.835948 3.536209 4.437387 4.897555 2.855652 4.930625 3.159122 4.858638 0.967423 5.121881 5.270053 2.542715 2.993506 4.415393 1.518876 3.992702 4.110118 3.531951 4.237391 0.000000 2.994603 1.914922 3.056038 3.774942 4.047420 2.862415 4.112716 2.851512 4.797579 1.540142 4.382403 4.488401 2.806359 3.100375 3.803594 1.936106 3.881021 3.773289 3.222938 4.067436 0.973166 0.000000 2.025441 3.176535 2.673735 2.580245 0.966147 4.395218 1.996917 3.842916 5.758783 5.894872 2.983852 3.596687 5.236269 5.218086 3.437007 5.378301 5.316369 4.438263 4.307047 4.842983 5.660464 4.866903 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2085,-1.0985,.0635;-.1286,-.3046,1.2277;-.1227,-.217,-1.0832;.8993,-1.9767,.0041;-1.4676,-1.8078,.0811;1.3634,.7988,-1.2491;-2.6136,-.9343,.1367;-1.2738,1.3915,-.8981;4.0393,-1.0738,-.4893;.2963,2.9578,.8537;-3.3839,-.2131,.1421;-3.7174,-.1155,1.0487;2.1303,1.2808,-.8689;2.7361,.532,-.484;-2.9355,.6729,-.142;1.7242,1.7899,-.0652;3.4034,-.6757,.1209;2.6584,-1.3015,.1682;-2.081,1.8413,-.5971;-2.4469,2.2702,-1.3826;.959,2.313,1.1381;.4523,1.5146,1.3684;-1.5545,-2.4331,-.6502; 1.1288062 0.6730455 0.5051986 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= 298 RedAO= T EigKep= 1.86D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018986530862 -784.018986531 1 7.814129090737e+02 -3.258595259139e+03 9.858404888007e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.92D+01 9.42D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.94D+00 1.43D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.71D-02 1.45D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.68D-05 7.55D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.77D-08 3.16D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.09D-10 8.46D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.46D-14 2.55D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 7.48D-17 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.624 -2.896 82.433 -2.350 -0.205 73.442 77.231 -2.874 78.168 -2.235 0.019 71.363 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7291.300S Wed Jun 28 22:24:34 2023 -24.66144 -24.65665 -24.65659 -19.19757 -19.19646 -19.15459 -19.15261 -19.15249 -19.14076 -6.87099 -1.21273 -1.16945 -1.16895 -1.10070 -1.09874 -1.04198 -1.04097 -1.03658 -1.02666 -0.59730 -0.59670 -0.58525 -0.58384 -0.58242 -0.55955 -0.55687 -0.55288 -0.53993 -0.51704 -0.50827 -0.45955 -0.45240 -0.43766 -0.43409 -0.42769 -0.41741 -0.41497 -0.40962 -0.40149 -0.39935 -0.38533 -0.37745 -0.35519 -0.35229 -0.34673 -0.34274 -0.01145 0.01422 0.01736 0.03120 0.05721 0.07014 0.08602 0.09244 0.09813 0.11569 0.11999 0.13224 0.14037 0.14563 0.14733 0.15096 0.15759 0.16308 0.16890 0.17357 0.17897 0.18515 0.19121 0.20122 0.21578 0.21803 0.22612 0.22887 0.23676 0.24239 0.24539 0.25356 0.25599 0.26213 0.26763 0.27420 0.27953 0.28167 0.28700 0.29838 0.30360 0.32400 0.33055 0.34594 0.34976 0.35665 0.36588 0.38345 0.39309 0.40031 0.41550 0.44354 0.45531 0.47806 0.48337 0.48568 0.48991 0.49895 0.50875 0.51482 0.51830 0.53673 0.54636 0.55299 0.55752 0.57968 0.58399 0.60192 0.61731 0.63235 0.66417 0.66516 0.67762 0.75646 0.89265 0.91082 0.93414 0.93554 0.93822 0.94725 0.96886 0.97997 0.99058 1.00785 1.01570 1.02398 1.02815 1.03562 1.06180 1.07100 1.08683 1.09293 1.09839 1.16580 1.18139 1.20056 1.20713 1.23066 1.24587 1.27465 1.28035 1.29768 1.30543 1.32637 1.33344 1.34824 1.36604 1.37919 1.38926 1.40301 1.42096 1.42579 1.43121 1.44211 1.44857 1.46817 1.48543 1.50157 1.51051 1.55530 1.57648 1.57936 1.58772 1.60389 1.63582 1.63893 1.65320 1.69408 1.70189 1.71998 1.73700 1.74564 1.79094 1.82013 1.83078 1.85598 1.92052 1.94437 1.98198 1.98967 1.99872 2.00782 2.01610 2.04933 2.09310 2.14193 2.15950 2.20393 2.20421 2.22534 2.26674 2.29467 2.34806 2.35440 2.38780 2.42363 2.44330 2.56112 2.58713 2.60776 2.64121 2.66906 2.68654 2.70522 2.71817 2.74407 2.76745 2.79740 2.80253 2.87898 3.10816 3.11124 3.11217 3.12567 3.13431 3.14271 3.15670 3.19129 3.21096 3.25271 3.25852 3.28123 3.28444 3.29514 3.31733 3.32234 3.44265 3.46793 3.51252 3.65787 3.67756 3.68967 3.76702 3.78419 3.79763 3.81287 3.82196 3.82248 3.82465 3.84086 3.85033 3.86324 3.86955 3.87946 3.90093 3.90532 3.91923 3.93794 3.95558 4.08139 4.20737 4.22197 4.35639 4.63919 4.65437 4.95174 4.96177 4.97908 5.01873 5.10119 5.15663 5.25435 5.33741 5.36190 5.38253 5.51666 5.59152 5.60255 5.61038 5.62399 5.65331 5.70953 5.76624 6.29209 6.37126 6.39141 6.42895 6.47307 6.50613 6.57682 6.61134 6.62971 14.53458 49.83352 49.83966 49.87546 49.88405 49.89958 49.94095 66.82460 66.83024 66.84754 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 B F F F O H H H H H O H O H H H O H O H O H H 1.032353 -0.464029 -0.475584 -0.466639 -0.762942 0.361361 0.543069 0.357629 0.343024 0.327101 -0.571991 0.367598 -0.531868 0.503779 0.526086 0.490843 -0.660511 0.352814 -0.666424 0.347719 -0.624999 0.341779 0.329832 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.032353 -0.464029 -0.475584 -0.466639 -0.433110 0.864762 0.824115 0.035327 0.038924 0.043881 1.00000 -2.03436594e+00 1.40063918e+00 -1.78204774e+00 8.16241483e+01 -2.89551963e+00 8.24325886e+01 -2.34996752e+00 -2.04570013e-01 7.34418093e+01 -20.8970 -0.0006 -0.0005 0.0008 11.8953 31.6334 33.9002 36.5695 49.3505 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0189865 1.134E-9 1.813E-5 0.1724762 0.190841 -783.8281456 -783.8272014 -783.8932 -2.8465656,-3.6693876,6.5159532,-8.9805527,-11.7205377,5.6701802 C01 [X(B1F3H13O6)] 2.1799989 1.2891738 -1.6916751 2.4111189 -0.1231937 -0.0829186 -0.1678825 2.3160569 -0.0072446 -0.0391552 -0.0075821 2.2661486 -0.9824684 -0.1031723 -0.3507293 -0.0894016 -0.6984309 -0.1013926 -0.3765344 -0.0919402 -0.9406577 -0.758192 0.0016331 0.048244 0.0449972 -1.3514315 0.2222696 0.0646383 0.2074319 -0.7621919 -0.8945051 0.1179003 0.3567875 0.1223479 -0.6229262 -0.0583192 0.3429492 -0.0530072 -1.2004265 -1.3383177 0.3508309 0.2580366 0.3756186 -0.9842348 0.0273799 0.2480265 0.0283746 -1.2491877 0.7527998 -0.202562 0.0324234 -0.1275069 0.5678109 -0.0099976 0.0341415 -0.0156297 0.3742668 0.5902327 -0.0308544 -0.4922269 -0.0167123 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0.000038261 -0.000000832 0.000012711 0.000026339 -0.000010188 -0.000040429 -0.000029277 0.000023944 0.000001424 -0.000023910 0.000023741 0.000004564 0.000007138 -0.000011509 -0.000008670 -0.000030837 -0.000040474 -0.000008194 -0.000010968 -0.000001173 0.000004272 -0.000006167 0.000005104 -0.000007571 0.000021423 0.000011126 -0.000021288 0.000013008 -0.000001083 0.000006115 -0.000002192 0.000044659 -0.000003771 -0.000000693 -0.000011738 0.000007088 0.000020720 0.000003222 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3888,-.7078,.8924;-.5534,-1.2033,-.0342;.7138,.6523,.5129;-.1874,-.6591,2.1838;1.5598,-1.5538,.8483;-.6379,1.8513,.4563;2.1692,-1.6167,-.4572;1.0443,.8431,-1.4366;-2.6077,1.3822,3.1291;-1.606,.8397,-2.418;2.5584,-1.5688,-1.4368;2.2808,-2.3607,-1.925;-1.5847,2.0846,.3376;-2.0573,1.6537,1.1542;2.1163,-.7419,-1.8701;-1.8657,1.545,-.499;-2.5699,.8513,2.3217;-1.8388,.2216,2.456;1.3739,.5133,-2.2893;1.9763,1.1955,-2.6157;-2.096,.5601,-1.6321;-1.6035,-.2045,-1.2858;2.2164,-1.3183,1.5168; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3888,-.7078,.8924;-.5534,-1.2033,-.0342;.7138,.6523,.5129;-.1874,-.6591,2.1838;1.5598,-1.5538,.8483;-.6379,1.8513,.4563;2.1692,-1.6167,-.4572;1.0443,.8431,-1.4366;-2.6077,1.3822,3.1291;-1.606,.8397,-2.418;2.5584,-1.5688,-1.4368;2.2808,-2.3607,-1.925;-1.5847,2.0846,.3376;-2.0573,1.6537,1.1542;2.1163,-.7419,-1.8701;-1.8657,1.545,-.499;-2.5699,.8513,2.3217;-1.8388,.2216,2.456;1.3739,.5133,-2.2893;1.9763,1.1955,-2.6157;-2.096,.5601,-1.6321;-1.6035,-.2045,-1.2858;2.2164,-1.3183,1.5168; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 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 308 A 298 A 298 464 308 46 46 707.3363168934 23 23 23 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=141 Grimme-D3(BJ) -0.0237222433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.411395 0.000000 1.448961 2.312647 0.000000 1.414920 2.312945 2.307314 0.000000 1.445274 2.316714 2.386446 2.374195 0.000000 2.791653 3.094876 1.807712 3.080456 4.071632 0.000000 2.411893 2.786093 2.864853 3.666782 1.442076 4.554198 0.000000 2.873917 2.950776 1.986508 4.108635 3.351376 2.725633 2.876649 0.000000 4.283626 4.572859 4.290593 3.304221 5.584766 3.353221 6.683757 5.871356 0.000000 4.163270 3.311188 3.742522 5.043295 5.139967 3.197156 4.912258 2.826135 5.662801 0.000000 3.297516 3.432768 3.483809 4.634180 2.493816 5.049402 1.055198 2.847716 7.499548 4.909678 0.000000 3.774828 3.598187 4.180534 5.086183 2.976868 5.650649 1.649383 3.468713 7.965498 5.058901 0.970860 0.000000 3.464123 3.465852 2.713914 3.590058 4.835976 0.982343 5.331304 3.405997 3.054842 3.023831 5.801781 6.310473 0.000000 3.410073 3.440413 3.015445 3.147271 4.844049 1.594014 5.581655 4.121787 2.068020 3.691452 6.196917 6.664493 1.037221 0.000000 3.258350 3.272687 3.096692 4.663452 2.891089 4.440965 1.662595 1.962002 7.198552 4.081296 1.032845 1.628061 5.153702 5.683668 0.000000 3.477738 3.080861 2.911202 3.856493 4.811703 1.585587 5.126299 3.136898 3.706769 2.060901 5.490717 5.872129 1.034463 1.667856 4.792360 0.000000 3.636988 3.719932 3.754209 2.824291 5.000987 2.865764 6.022631 5.214142 0.967038 4.836678 6.803104 7.202776 2.535383 1.506525 6.486122 2.988899 0.000000 2.875914 3.143837 3.236803 1.891268 4.157804 2.845522 5.284881 4.883725 1.546309 4.918481 6.139587 6.544611 2.832435 1.947597 5.940211 3.237936 0.974183 0.000000 3.547515 3.427325 2.882244 4.880633 3.761899 3.657261 2.919895 0.971848 6.779861 3.000473 2.542550 3.035657 4.257117 4.993121 1.517390 3.842515 6.076924 5.737962 0.000000 4.295336 4.337971 3.417201 5.581795 4.442040 4.086689 3.550329 1.543751 7.351890 3.605367 3.061021 3.635514 4.710998 5.540048 2.080712 4.400458 6.720460 6.420731 0.966907 0.000000 3.762389 2.835948 3.536209 4.437387 4.897555 2.855652 4.930625 3.159122 4.858638 0.967423 5.121881 5.270053 2.542715 2.993506 4.415393 1.518876 3.992702 4.110118 3.531951 4.237391 0.000000 2.994603 1.914922 3.056038 3.774942 4.047420 2.862415 4.112716 2.851512 4.797579 1.540142 4.382403 4.488401 2.806359 3.100375 3.803594 1.936106 3.881021 3.773289 3.222938 4.067436 0.973166 0.000000 2.025441 3.176535 2.673735 2.580245 0.966147 4.395218 1.996917 3.842916 5.758783 5.894872 2.983852 3.596687 5.236269 5.218086 3.437007 5.378301 5.316369 4.438263 4.307047 4.842983 5.660464 4.866903 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2085,-1.0985,.0635;-.1286,-.3046,1.2277;-.1227,-.217,-1.0832;.8993,-1.9767,.0041;-1.4676,-1.8078,.0811;1.3634,.7988,-1.2491;-2.6136,-.9343,.1367;-1.2738,1.3915,-.8981;4.0393,-1.0738,-.4893;.2963,2.9578,.8537;-3.3839,-.2131,.1421;-3.7174,-.1155,1.0487;2.1303,1.2808,-.8689;2.7361,.532,-.484;-2.9355,.6729,-.142;1.7242,1.7899,-.0652;3.4034,-.6757,.1209;2.6584,-1.3015,.1682;-2.081,1.8413,-.5971;-2.4469,2.2702,-1.3826;.959,2.313,1.1381;.4523,1.5146,1.3684;-1.5545,-2.4331,-.6502; 1.1288062 0.6730455 0.5051986 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= 298 RedAO= T EigKep= 1.86D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018986530850 -784.018986531 1 7.814129106095e+02 -3.258595261078e+03 9.858404892043e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT157.300S Wed Jun 28 22:24:58 2023 -24.66144 -24.65665 -24.65658 -19.19757 -19.19646 -19.15459 -19.15261 -19.15249 -19.14076 -6.87099 -1.21273 -1.16945 -1.16895 -1.10070 -1.09875 -1.04198 -1.04097 -1.03658 -1.02666 -0.59730 -0.59670 -0.58525 -0.58384 -0.58242 -0.55955 -0.55687 -0.55288 -0.53993 -0.51704 -0.50827 -0.45955 -0.45240 -0.43766 -0.43409 -0.42769 -0.41741 -0.41497 -0.40962 -0.40149 -0.39935 -0.38533 -0.37745 -0.35519 -0.35229 -0.34673 -0.34274 -0.01145 0.01422 0.01736 0.03120 0.05721 0.07014 0.08602 0.09244 0.09813 0.11569 0.11999 0.13224 0.14037 0.14563 0.14733 0.15096 0.15759 0.16308 0.16890 0.17357 0.17897 0.18515 0.19121 0.20122 0.21578 0.21803 0.22612 0.22887 0.23676 0.24239 0.24539 0.25356 0.25599 0.26213 0.26763 0.27420 0.27953 0.28167 0.28700 0.29838 0.30360 0.32400 0.33055 0.34594 0.34976 0.35665 0.36588 0.38345 0.39309 0.40031 0.41550 0.44354 0.45531 0.47806 0.48337 0.48568 0.48991 0.49895 0.50875 0.51482 0.51830 0.53673 0.54636 0.55299 0.55752 0.57968 0.58399 0.60192 0.61731 0.63235 0.66417 0.66516 0.67762 0.75646 0.89265 0.91082 0.93414 0.93554 0.93822 0.94725 0.96886 0.97997 0.99058 1.00785 1.01570 1.02398 1.02815 1.03562 1.06180 1.07100 1.08683 1.09293 1.09839 1.16580 1.18139 1.20056 1.20713 1.23066 1.24587 1.27465 1.28035 1.29768 1.30543 1.32637 1.33344 1.34824 1.36604 1.37919 1.38926 1.40301 1.42096 1.42579 1.43121 1.44211 1.44857 1.46817 1.48543 1.50157 1.51051 1.55530 1.57648 1.57936 1.58772 1.60389 1.63582 1.63893 1.65320 1.69408 1.70189 1.71998 1.73700 1.74564 1.79094 1.82013 1.83078 1.85598 1.92052 1.94437 1.98198 1.98967 1.99872 2.00782 2.01610 2.04933 2.09310 2.14193 2.15950 2.20393 2.20421 2.22534 2.26674 2.29467 2.34806 2.35440 2.38780 2.42363 2.44330 2.56112 2.58713 2.60776 2.64121 2.66906 2.68654 2.70522 2.71817 2.74407 2.76745 2.79740 2.80253 2.87898 3.10816 3.11124 3.11217 3.12567 3.13431 3.14271 3.15670 3.19129 3.21096 3.25271 3.25852 3.28123 3.28444 3.29514 3.31733 3.32234 3.44265 3.46793 3.51252 3.65787 3.67756 3.68967 3.76702 3.78419 3.79763 3.81287 3.82196 3.82248 3.82465 3.84086 3.85033 3.86324 3.86955 3.87946 3.90093 3.90532 3.91923 3.93794 3.95558 4.08139 4.20737 4.22197 4.35639 4.63919 4.65437 4.95174 4.96177 4.97908 5.01873 5.10119 5.15663 5.25435 5.33741 5.36190 5.38253 5.51666 5.59152 5.60255 5.61038 5.62399 5.65331 5.70953 5.76624 6.29209 6.37126 6.39141 6.42895 6.47307 6.50613 6.57682 6.61133 6.62971 14.53458 49.83352 49.83966 49.87546 49.88405 49.89958 49.94095 66.82460 66.83024 66.84754 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 B F F F O H H H H H O H O H H H O H O H O H H 1.032353 -0.464029 -0.475584 -0.466639 -0.762942 0.361361 0.543069 0.357629 0.343024 0.327101 -0.571991 0.367598 -0.531868 0.503779 0.526086 0.490843 -0.660511 0.352814 -0.666424 0.347719 -0.624999 0.341779 0.329832 1.00000 -5.1708 3.5601 -4.5295 7.7413 -19.7098 -46.8933 -56.9498 -7.9524 -8.6898 -0.7765 21.4745 -5.7090 -15.7655 -7.9524 -8.6898 -0.7765 -27.8420 21.0206 -11.1176 -20.3933 -16.7245 -14.2471 -22.3663 3.9264 -24.2222 9.4756 -946.1716 -671.4328 -239.3805 -146.1359 -190.1551 -28.1479 1.1086 -9.0465 -19.3990 -308.3783 -231.3540 -159.0484 -4.5887 29.3210 -34.8846 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF21 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0189865 RMSD=1.384e-09 Dipole=2.1799986,1.2891738,-1.6916751 Quadrupole=-2.8465687,-3.6693858,6.5159545,-8.9805526,-11.7205363,5.67018 PG=C01 [X(B1F3H13O6)] 0 0.3888418849 -0.7077929046 0.8924483228 0 -0.5533911392 -1.2032948843 -0.0342186121 0 0.7138035353 0.6522939733 0.5129063961 0 -0.187395338 -0.6590696972 2.183794178 0 1.559777516 -1.5538287012 0.8482815494 0 -0.6378631144 1.8512987259 0.4562698142 0 2.1692091826 -1.6166507548 -0.4571804483 0 1.0443030857 0.8431118803 -1.4365992998 0 -2.6076634159 1.3821605433 3.1290751464 0 -1.6059698892 0.839692171 -2.4179650473 0 2.5583652329 -1.5687551974 -1.4368267475 0 2.2807582995 -2.3607387095 -1.9249522231 0 -1.5846947537 2.0846033397 0.337629075 0 -2.0572618294 1.6536996355 1.154225019 0 2.1162947859 -0.7419354732 -1.8700839499 0 -1.8657455488 1.5450458347 -0.499031878 0 -2.5699252195 0.8512824574 2.3216671435 0 -1.8388264074 0.2216070558 2.4559662842 0 1.3739207651 0.5133042908 -2.2892818073 0 1.9763397388 1.1955471153 -2.6156939731 0 -2.0960371325 0.5601111018 -1.6321051696 0 -1.6035242856 -0.2044511263 -1.2858006194 0 2.2163717207 -1.3183434437 1.5167659876 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3888,-.7078,.8924;-.5534,-1.2033,-.0342;.7138,.6523,.5129;-.1874,-.6591,2.1838;1.5598,-1.5538,.8483;-.6379,1.8513,.4563;2.1692,-1.6167,-.4572;1.0443,.8431,-1.4366;-2.6077,1.3822,3.1291;-1.606,.8397,-2.418;2.5584,-1.5688,-1.4368;2.2808,-2.3607,-1.925;-1.5847,2.0846,.3376;-2.0573,1.6537,1.1542;2.1163,-.7419,-1.8701;-1.8657,1.545,-.499;-2.5699,.8513,2.3217;-1.8388,.2216,2.456;1.3739,.5133,-2.2893;1.9763,1.1955,-2.6157;-2.096,.5601,-1.6321;-1.6035,-.2045,-1.2858;2.2164,-1.3183,1.5168; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 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 308 A 298 A 298 464 308 46 46 707.3363168934 23 23 23 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=141 Grimme-D3(BJ) -0.0237222433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.411395 0.000000 1.448961 2.312647 0.000000 1.414920 2.312945 2.307314 0.000000 1.445274 2.316714 2.386446 2.374195 0.000000 2.791653 3.094876 1.807712 3.080456 4.071632 0.000000 2.411893 2.786093 2.864853 3.666782 1.442076 4.554198 0.000000 2.873917 2.950776 1.986508 4.108635 3.351376 2.725633 2.876649 0.000000 4.283626 4.572859 4.290593 3.304221 5.584766 3.353221 6.683757 5.871356 0.000000 4.163270 3.311188 3.742522 5.043295 5.139967 3.197156 4.912258 2.826135 5.662801 0.000000 3.297516 3.432768 3.483809 4.634180 2.493816 5.049402 1.055198 2.847716 7.499548 4.909678 0.000000 3.774828 3.598187 4.180534 5.086183 2.976868 5.650649 1.649383 3.468713 7.965498 5.058901 0.970860 0.000000 3.464123 3.465852 2.713914 3.590058 4.835976 0.982343 5.331304 3.405997 3.054842 3.023831 5.801781 6.310473 0.000000 3.410073 3.440413 3.015445 3.147271 4.844049 1.594014 5.581655 4.121787 2.068020 3.691452 6.196917 6.664493 1.037221 0.000000 3.258350 3.272687 3.096692 4.663452 2.891089 4.440965 1.662595 1.962002 7.198552 4.081296 1.032845 1.628061 5.153702 5.683668 0.000000 3.477738 3.080861 2.911202 3.856493 4.811703 1.585587 5.126299 3.136898 3.706769 2.060901 5.490717 5.872129 1.034463 1.667856 4.792360 0.000000 3.636988 3.719932 3.754209 2.824291 5.000987 2.865764 6.022631 5.214142 0.967038 4.836678 6.803104 7.202776 2.535383 1.506525 6.486122 2.988899 0.000000 2.875914 3.143837 3.236803 1.891268 4.157804 2.845522 5.284881 4.883725 1.546309 4.918481 6.139587 6.544611 2.832435 1.947597 5.940211 3.237936 0.974183 0.000000 3.547515 3.427325 2.882244 4.880633 3.761899 3.657261 2.919895 0.971848 6.779861 3.000473 2.542550 3.035657 4.257117 4.993121 1.517390 3.842515 6.076924 5.737962 0.000000 4.295336 4.337971 3.417201 5.581795 4.442040 4.086689 3.550329 1.543751 7.351890 3.605367 3.061021 3.635514 4.710998 5.540048 2.080712 4.400458 6.720460 6.420731 0.966907 0.000000 3.762389 2.835948 3.536209 4.437387 4.897555 2.855652 4.930625 3.159122 4.858638 0.967423 5.121881 5.270053 2.542715 2.993506 4.415393 1.518876 3.992702 4.110118 3.531951 4.237391 0.000000 2.994603 1.914922 3.056038 3.774942 4.047420 2.862415 4.112716 2.851512 4.797579 1.540142 4.382403 4.488401 2.806359 3.100375 3.803594 1.936106 3.881021 3.773289 3.222938 4.067436 0.973166 0.000000 2.025441 3.176535 2.673735 2.580245 0.966147 4.395218 1.996917 3.842916 5.758783 5.894872 2.983852 3.596687 5.236269 5.218086 3.437007 5.378301 5.316369 4.438263 4.307047 4.842983 5.660464 4.866903 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2085,-1.0985,.0635;-.1286,-.3046,1.2277;-.1227,-.217,-1.0832;.8993,-1.9767,.0041;-1.4676,-1.8078,.0811;1.3634,.7988,-1.2491;-2.6136,-.9343,.1367;-1.2738,1.3915,-.8981;4.0393,-1.0738,-.4893;.2963,2.9578,.8537;-3.3839,-.2131,.1421;-3.7174,-.1155,1.0487;2.1303,1.2808,-.8689;2.7361,.532,-.484;-2.9355,.6729,-.142;1.7242,1.7899,-.0652;3.4034,-.6757,.1209;2.6584,-1.3015,.1682;-2.081,1.8413,-.5971;-2.4469,2.2702,-1.3826;.959,2.313,1.1381;.4523,1.5146,1.3684;-1.5545,-2.4331,-.6502; 1.1288062 0.6730455 0.5051986 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= 298 RedAO= T EigKep= 1.86D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018986530850 -784.018986531 1 7.814129106095e+02 -3.258595261078e+03 9.858404892043e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT1787S Wed Jun 28 22:29:13 2023 -24.66144 -24.65665 -24.65658 -19.19757 -19.19646 -19.15459 -19.15261 -19.15249 -19.14076 -6.87099 -1.21273 -1.16945 -1.16895 -1.10070 -1.09875 -1.04198 -1.04097 -1.03658 -1.02666 -0.59730 -0.59670 -0.58525 -0.58384 -0.58242 -0.55955 -0.55687 -0.55288 -0.53993 -0.51704 -0.50827 -0.45955 -0.45240 -0.43766 -0.43409 -0.42769 -0.41741 -0.41497 -0.40962 -0.40149 -0.39935 -0.38533 -0.37745 -0.35519 -0.35229 -0.34673 -0.34274 -0.01145 0.01422 0.01736 0.03120 0.05721 0.07014 0.08602 0.09244 0.09813 0.11569 0.11999 0.13224 0.14037 0.14563 0.14733 0.15096 0.15759 0.16308 0.16890 0.17357 0.17897 0.18515 0.19121 0.20122 0.21578 0.21803 0.22612 0.22887 0.23676 0.24239 0.24539 0.25356 0.25599 0.26213 0.26763 0.27420 0.27953 0.28167 0.28700 0.29838 0.30360 0.32400 0.33055 0.34594 0.34976 0.35665 0.36588 0.38345 0.39309 0.40031 0.41550 0.44354 0.45531 0.47806 0.48337 0.48568 0.48991 0.49895 0.50875 0.51482 0.51830 0.53673 0.54636 0.55299 0.55752 0.57968 0.58399 0.60192 0.61731 0.63235 0.66417 0.66516 0.67762 0.75646 0.89265 0.91082 0.93414 0.93554 0.93822 0.94725 0.96886 0.97997 0.99058 1.00785 1.01570 1.02398 1.02815 1.03562 1.06180 1.07100 1.08683 1.09293 1.09839 1.16580 1.18139 1.20056 1.20713 1.23066 1.24587 1.27465 1.28035 1.29768 1.30543 1.32637 1.33344 1.34824 1.36604 1.37919 1.38926 1.40301 1.42096 1.42579 1.43121 1.44211 1.44857 1.46817 1.48543 1.50157 1.51051 1.55530 1.57648 1.57936 1.58772 1.60389 1.63582 1.63893 1.65320 1.69408 1.70189 1.71998 1.73700 1.74564 1.79094 1.82013 1.83078 1.85598 1.92052 1.94437 1.98198 1.98967 1.99872 2.00782 2.01610 2.04933 2.09310 2.14193 2.15950 2.20393 2.20421 2.22534 2.26674 2.29467 2.34806 2.35440 2.38780 2.42363 2.44330 2.56112 2.58713 2.60776 2.64121 2.66906 2.68654 2.70522 2.71817 2.74407 2.76745 2.79740 2.80253 2.87898 3.10816 3.11124 3.11217 3.12567 3.13431 3.14271 3.15670 3.19129 3.21096 3.25271 3.25852 3.28123 3.28444 3.29514 3.31733 3.32234 3.44265 3.46793 3.51252 3.65787 3.67756 3.68967 3.76702 3.78419 3.79763 3.81287 3.82196 3.82248 3.82465 3.84086 3.85033 3.86324 3.86955 3.87946 3.90093 3.90532 3.91923 3.93794 3.95558 4.08139 4.20737 4.22197 4.35639 4.63919 4.65437 4.95174 4.96177 4.97908 5.01873 5.10119 5.15663 5.25435 5.33741 5.36190 5.38253 5.51666 5.59152 5.60255 5.61038 5.62399 5.65331 5.70953 5.76624 6.29209 6.37126 6.39141 6.42895 6.47307 6.50613 6.57682 6.61133 6.62971 14.53458 49.83352 49.83966 49.87546 49.88405 49.89958 49.94095 66.82460 66.83024 66.84754 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 B F F F O H H H H H O H O H H H O H O H O H H 1.032353 -0.464029 -0.475584 -0.466639 -0.762942 0.361361 0.543069 0.357629 0.343024 0.327101 -0.571991 0.367598 -0.531868 0.503779 0.526086 0.490843 -0.660511 0.352814 -0.666424 0.347719 -0.624999 0.341779 0.329832 1.00000 -5.1708 3.5601 -4.5295 7.7413 -19.7098 -46.8933 -56.9498 -7.9524 -8.6898 -0.7765 21.4745 -5.7090 -15.7655 -7.9524 -8.6898 -0.7765 -27.8420 21.0206 -11.1176 -20.3933 -16.7245 -14.2471 -22.3663 3.9264 -24.2222 9.4756 -946.1716 -671.4328 -239.3805 -146.1359 -190.1551 -28.1479 1.1086 -9.0465 -19.3990 -308.3783 -231.3540 -159.0484 -4.5887 29.3210 -34.8846 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF21 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0189865 RMSD=1.384e-09 Dipole=2.1799986,1.2891738,-1.6916751 Quadrupole=-2.8465687,-3.6693858,6.5159545,-8.9805526,-11.7205363,5.67018 PG=C01 [X(B1F3H13O6)] 0 0.3888418849 -0.7077929046 0.8924483228 0 -0.5533911392 -1.2032948843 -0.0342186121 0 0.7138035353 0.6522939733 0.5129063961 0 -0.187395338 -0.6590696972 2.183794178 0 1.559777516 -1.5538287012 0.8482815494 0 -0.6378631144 1.8512987259 0.4562698142 0 2.1692091826 -1.6166507548 -0.4571804483 0 1.0443030857 0.8431118803 -1.4365992998 0 -2.6076634159 1.3821605433 3.1290751464 0 -1.6059698892 0.839692171 -2.4179650473 0 2.5583652329 -1.5687551974 -1.4368267475 0 2.2807582995 -2.3607387095 -1.9249522231 0 -1.5846947537 2.0846033397 0.337629075 0 -2.0572618294 1.6536996355 1.154225019 0 2.1162947859 -0.7419354732 -1.8700839499 0 -1.8657455488 1.5450458347 -0.499031878 0 -2.5699252195 0.8512824574 2.3216671435 0 -1.8388264074 0.2216070558 2.4559662842 0 1.3739207651 0.5133042908 -2.2892818073 0 1.9763397388 1.1955471153 -2.6156939731 0 -2.0960371325 0.5601111018 -1.6321051696 0 -1.6035242856 -0.2044511263 -1.2858006194 0 2.2163717207 -1.3183434437 1.5167659876 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.3888,-.7078,.8924;-.5534,-1.2033,-.0342;.7138,.6523,.5129;-.1874,-.6591,2.1838;1.5598,-1.5538,.8483;-.6379,1.8513,.4563;2.1692,-1.6167,-.4572;1.0443,.8431,-1.4366;-2.6077,1.3822,3.1291;-1.606,.8397,-2.418;2.5584,-1.5688,-1.4368;2.2808,-2.3607,-1.925;-1.5847,2.0846,.3376;-2.0573,1.6537,1.1542;2.1163,-.7419,-1.8701;-1.8657,1.545,-.499;-2.5699,.8513,2.3217;-1.8388,.2216,2.456;1.3739,.5133,-2.2893;1.9763,1.1955,-2.6157;-2.096,.5601,-1.6321;-1.6035,-.2045,-1.2858;2.2164,-1.3183,1.5168; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 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 567 A 507 A 507 723 567 46 46 707.3363168934 23 23 23 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=141 Grimme-D3(BJ) -0.0237222433 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.411395 0.000000 1.448961 2.312647 0.000000 1.414920 2.312945 2.307314 0.000000 1.445274 2.316714 2.386446 2.374195 0.000000 2.791653 3.094876 1.807712 3.080456 4.071632 0.000000 2.411893 2.786093 2.864853 3.666782 1.442076 4.554198 0.000000 2.873917 2.950776 1.986508 4.108635 3.351376 2.725633 2.876649 0.000000 4.283626 4.572859 4.290593 3.304221 5.584766 3.353221 6.683757 5.871356 0.000000 4.163270 3.311188 3.742522 5.043295 5.139967 3.197156 4.912258 2.826135 5.662801 0.000000 3.297516 3.432768 3.483809 4.634180 2.493816 5.049402 1.055198 2.847716 7.499548 4.909678 0.000000 3.774828 3.598187 4.180534 5.086183 2.976868 5.650649 1.649383 3.468713 7.965498 5.058901 0.970860 0.000000 3.464123 3.465852 2.713914 3.590058 4.835976 0.982343 5.331304 3.405997 3.054842 3.023831 5.801781 6.310473 0.000000 3.410073 3.440413 3.015445 3.147271 4.844049 1.594014 5.581655 4.121787 2.068020 3.691452 6.196917 6.664493 1.037221 0.000000 3.258350 3.272687 3.096692 4.663452 2.891089 4.440965 1.662595 1.962002 7.198552 4.081296 1.032845 1.628061 5.153702 5.683668 0.000000 3.477738 3.080861 2.911202 3.856493 4.811703 1.585587 5.126299 3.136898 3.706769 2.060901 5.490717 5.872129 1.034463 1.667856 4.792360 0.000000 3.636988 3.719932 3.754209 2.824291 5.000987 2.865764 6.022631 5.214142 0.967038 4.836678 6.803104 7.202776 2.535383 1.506525 6.486122 2.988899 0.000000 2.875914 3.143837 3.236803 1.891268 4.157804 2.845522 5.284881 4.883725 1.546309 4.918481 6.139587 6.544611 2.832435 1.947597 5.940211 3.237936 0.974183 0.000000 3.547515 3.427325 2.882244 4.880633 3.761899 3.657261 2.919895 0.971848 6.779861 3.000473 2.542550 3.035657 4.257117 4.993121 1.517390 3.842515 6.076924 5.737962 0.000000 4.295336 4.337971 3.417201 5.581795 4.442040 4.086689 3.550329 1.543751 7.351890 3.605367 3.061021 3.635514 4.710998 5.540048 2.080712 4.400458 6.720460 6.420731 0.966907 0.000000 3.762389 2.835948 3.536209 4.437387 4.897555 2.855652 4.930625 3.159122 4.858638 0.967423 5.121881 5.270053 2.542715 2.993506 4.415393 1.518876 3.992702 4.110118 3.531951 4.237391 0.000000 2.994603 1.914922 3.056038 3.774942 4.047420 2.862415 4.112716 2.851512 4.797579 1.540142 4.382403 4.488401 2.806359 3.100375 3.803594 1.936106 3.881021 3.773289 3.222938 4.067436 0.973166 0.000000 2.025441 3.176535 2.673735 2.580245 0.966147 4.395218 1.996917 3.842916 5.758783 5.894872 2.983852 3.596687 5.236269 5.218086 3.437007 5.378301 5.316369 4.438263 4.307047 4.842983 5.660464 4.866903 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2085,-1.0985,.0635;-.1286,-.3046,1.2277;-.1227,-.217,-1.0832;.8993,-1.9767,.0041;-1.4676,-1.8078,.0811;1.3634,.7988,-1.2491;-2.6136,-.9343,.1367;-1.2738,1.3915,-.8981;4.0393,-1.0738,-.4893;.2963,2.9578,.8537;-3.3839,-.2131,.1421;-3.7174,-.1155,1.0487;2.1303,1.2808,-.8689;2.7361,.532,-.484;-2.9355,.6729,-.142;1.7242,1.7899,-.0652;3.4034,-.6757,.1209;2.6584,-1.3015,.1682;-2.081,1.8413,-.5971;-2.4469,2.2702,-1.3826;.959,2.313,1.1381;.4523,1.5146,1.3684;-1.5545,-2.4331,-.6502; 1.1288062 0.6730455 0.5051986 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= 507 RedAO= T EigKep= 5.47D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023848978829 -784.057458048471 -0.033609069642 -784.057607377836 -0.000149329365 -784.057757127455 -0.000149749618 -784.057764585574 -0.000007458119 -784.057765367631 -0.000000782057 -784.057765387071 -0.000000019440 -784.057765394587 -0.000000007516 -784.057765394594 -0.000000000007 -784.057765395 9 7.812986468886e+02 -3.258841918907e+03 9.861626318904e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT2498.900S Wed Jun 28 22:34:27 2023 -24.65941 -24.65476 -24.65453 -19.19696 -19.19586 -19.15430 -19.15230 -19.15219 -19.13898 -6.86086 -1.20892 -1.16645 -1.16593 -1.09945 -1.09757 -1.04076 -1.03975 -1.03532 -1.02406 -0.59564 -0.59402 -0.58399 -0.58258 -0.58065 -0.55801 -0.55549 -0.55142 -0.53700 -0.51408 -0.50528 -0.45864 -0.45182 -0.43683 -0.43354 -0.42639 -0.41711 -0.41462 -0.40940 -0.40094 -0.39847 -0.38448 -0.37639 -0.35536 -0.35247 -0.34683 -0.34213 -0.01222 0.01380 0.01665 0.03041 0.05538 0.06840 0.08347 0.09016 0.09587 0.11347 0.11763 0.12903 0.13892 0.14333 0.14503 0.14883 0.15599 0.15933 0.16434 0.16840 0.17473 0.17940 0.18789 0.19545 0.20958 0.21327 0.21811 0.22246 0.23036 0.23386 0.23882 0.24104 0.25225 0.25503 0.26058 0.26840 0.27122 0.27375 0.28272 0.29098 0.29309 0.31058 0.31415 0.33615 0.34082 0.34347 0.35102 0.36465 0.37132 0.38049 0.39782 0.40490 0.42137 0.43347 0.45125 0.46464 0.46691 0.47370 0.48613 0.49021 0.49591 0.50387 0.50723 0.51203 0.52722 0.53194 0.54107 0.54706 0.55149 0.55968 0.57605 0.58830 0.59466 0.61174 0.62600 0.64195 0.64546 0.65557 0.66506 0.67440 0.68263 0.70319 0.72679 0.73520 0.75308 0.76175 0.76540 0.77763 0.79296 0.80350 0.80745 0.82543 0.82928 0.83510 0.85182 0.85713 0.86879 0.88420 0.89351 0.90689 0.91699 0.93568 0.94049 0.94793 0.96050 0.96908 0.98355 0.99410 1.00257 1.01423 1.02109 1.02800 1.03697 1.04164 1.05370 1.07959 1.08233 1.09028 1.10106 1.10444 1.11213 1.13223 1.14408 1.14770 1.15788 1.16360 1.17262 1.17373 1.19181 1.20827 1.21440 1.21918 1.23028 1.23845 1.25799 1.27214 1.27716 1.28113 1.29033 1.29491 1.31435 1.32495 1.33916 1.34393 1.35596 1.36288 1.38157 1.38723 1.40401 1.41528 1.41902 1.42370 1.44866 1.46663 1.47223 1.48450 1.49627 1.50510 1.51416 1.51820 1.53737 1.54764 1.55775 1.55965 1.57499 1.59929 1.60719 1.60981 1.61699 1.64211 1.64628 1.67455 1.67588 1.69617 1.70307 1.71974 1.74941 1.75876 1.76160 1.77162 1.80041 1.81160 1.81326 1.84536 1.86557 1.91249 1.93204 1.95777 1.97476 1.98589 2.01349 2.03817 2.08767 2.13409 2.16368 2.21528 2.22960 2.23745 2.26133 2.27450 2.28165 2.31539 2.33452 2.37016 2.49342 2.56449 2.57242 2.65040 2.70237 2.73321 2.73759 2.74029 2.75679 2.77663 2.78121 2.79557 2.80830 2.81075 2.85151 2.90580 2.91587 2.95838 2.98309 3.01680 3.04324 3.11626 3.14621 3.15819 3.17731 3.19562 3.22308 3.23935 3.27257 3.28934 3.30395 3.32177 3.33601 3.35200 3.36366 3.37110 3.39262 3.40140 3.40950 3.42173 3.44657 3.46104 3.46586 3.48318 3.49762 3.50139 3.52396 3.53316 3.54386 3.57198 3.62879 3.71673 3.72980 3.73971 3.75236 3.77262 3.84396 3.86751 3.89448 4.00197 4.01165 4.02352 4.06951 4.08934 4.09478 4.10841 4.12240 4.12946 4.14192 4.17113 4.20869 4.22096 4.28119 4.28980 4.30049 4.31453 4.33482 4.34100 4.34982 4.53536 4.57609 4.58896 4.59817 4.63810 4.65105 4.65923 4.68328 4.70439 4.72374 4.75432 4.75923 4.76668 4.78976 4.79564 4.83217 4.84829 4.86273 4.87569 4.89507 4.90509 4.92224 4.93999 4.94229 4.98362 4.98974 5.01471 5.03849 5.04932 5.07199 5.07669 5.08290 5.09478 5.10255 5.11316 5.12263 5.16304 5.16635 5.17948 5.18962 5.21111 5.22624 5.25457 5.26711 5.28573 5.28636 5.29114 5.29523 5.31633 5.35291 5.37694 5.39761 5.39829 5.40983 5.41673 5.42762 5.44610 5.47653 5.49523 5.52376 5.55634 5.57559 5.58656 5.59577 5.60571 5.62690 5.63251 5.64437 5.68866 5.72064 5.73258 5.73303 5.74277 5.76897 5.83420 5.85306 5.90598 5.92622 5.94164 6.14884 6.40948 6.48750 6.51219 6.53651 6.56367 6.60194 6.64196 6.64505 6.65147 6.66170 6.67674 6.69314 6.69750 6.71074 6.72212 6.74342 6.78329 6.79359 6.81150 6.85836 6.86029 6.92304 6.94858 6.97623 6.98576 6.99415 7.02375 7.02929 7.05414 7.07281 7.08590 7.10210 7.11625 7.16084 7.21679 7.32015 7.35778 7.37839 7.44493 7.46609 7.66611 8.04521 8.06601 14.35420 14.36539 14.37354 14.38456 14.38962 14.39113 14.39424 14.39818 14.40422 14.40854 14.41915 14.43275 14.44289 14.44909 14.45874 14.46507 14.48176 14.53546 14.65905 14.66234 14.66554 14.67113 14.81304 14.82438 14.90779 14.94758 14.96130 15.04651 15.05064 15.05870 16.03288 19.33761 19.35196 19.36104 19.38710 19.39079 19.40402 19.43063 19.44228 19.49476 19.50822 19.54282 19.55714 19.59107 19.61799 19.63650 49.95632 49.95928 50.01370 50.02748 50.04303 50.16227 66.98229 67.05386 67.06958 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 B F F F O H H H H H O H O H H H O H O H O H H 1.277678 -0.481993 -0.462753 -0.443681 -1.064887 0.335841 0.712959 0.397773 0.305195 0.293438 -0.699128 0.313630 -0.620175 0.613190 0.648686 0.593419 -0.719865 0.399703 -0.721355 0.309624 -0.676795 0.382567 0.306930 1.00000 -5.0559 3.6738 -4.3796 7.6316 -18.7354 -46.3480 -56.4967 -7.4456 -8.3900 -0.6786 21.7913 -5.8213 -15.9700 -7.4456 -8.3900 -0.6786 -27.3438 22.0612 -10.8327 -19.9208 -15.1246 -13.5612 -21.5666 4.0642 -23.5174 9.3382 -928.3404 -666.7069 -238.0505 -140.9199 -185.0145 -26.1612 2.3392 -8.6608 -18.9692 -306.1023 -229.2571 -157.8788 -4.3943 29.3731 -33.1319 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF21water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0577654 RMSD=7.279e-09 Dipole=2.0989972,1.2822326,-1.721928 Quadrupole=-2.3741845,-3.7960355,6.17022,-9.2068617,-11.642282,5.6155233 PG=C01 [X(B1F3H13O6)] 0 0.3888418849 -0.7077929046 0.8924483228 0 -0.5533911392 -1.2032948843 -0.0342186121 0 0.7138035353 0.6522939733 0.5129063961 0 -0.187395338 -0.6590696972 2.183794178 0 1.559777516 -1.5538287012 0.8482815494 0 -0.6378631144 1.8512987259 0.4562698142 0 2.1692091826 -1.6166507548 -0.4571804483 0 1.0443030857 0.8431118803 -1.4365992998 0 -2.6076634159 1.3821605433 3.1290751464 0 -1.6059698892 0.839692171 -2.4179650473 0 2.5583652329 -1.5687551974 -1.4368267475 0 2.2807582995 -2.3607387095 -1.9249522231 0 -1.5846947537 2.0846033397 0.337629075 0 -2.0572618294 1.6536996355 1.154225019 0 2.1162947859 -0.7419354732 -1.8700839499 0 -1.8657455488 1.5450458347 -0.499031878 0 -2.5699252195 0.8512824574 2.3216671435 0 -1.8388264074 0.2216070558 2.4559662842 0 1.3739207651 0.5133042908 -2.2892818073 0 1.9763397388 1.1955471153 -2.6156939731 0 -2.0960371325 0.5601111018 -1.6321051696 0 -1.6035242856 -0.2044511263 -1.2858006194 0 2.2163717207 -1.3183434437 1.5167659876