Gaussian 16 GINC-DEPAZ14 LAMSABHI Optimization basicity/ CONF80 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:-.5403,.1562,-.6768;-.1055,-.3388,.5473;-1.5713,1.076,-.4807;.5367,.8343,-1.3242;-.9602,-.9793,-1.5005;-2.0336,-1.7188,-1.0404;2.03,1.0094,-.568;2.1166,-1.0931,1.7012;3.8461,3.3409,1.5508;-3.6991,.1301,.7768;2.8997,1.0845,-.1107;2.9372,2.0002,.3767;-2.885,-2.2667,-.6849;-3.4061,-1.6533,-.028;2.9493,.3222,.5933;-2.5625,-3.0293,-.1809;2.9988,3.287,1.0923;3.0273,3.9994,.4419;3.0145,-.7547,1.5969;3.5136,-1.493,1.227;-4.1278,-.7303,.8665;-3.9555,-.9957,1.7783;-1.1543,-.7285,-2.4124; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141971/Gau-14645.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141971/" 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/ CONF80 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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3902 1.3955 1.4279 1.4644 1.6829 1.3823 0.9655 1.073 0.9855 0.9652 0.9649 0.9654 1.0381 1.0388 1.4737 1.0389 0.9693 1.4741 1.4736 0.9651 0.9649 0.9651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.0014 109.4172 107.99 107.9382 112.2275 109.2392 120.991 116.763 112.8023 107.2926 108.4775 107.501 109.1069 107.8181 108.0546 107.608 108.4339 104.6689 108.5765 106.7737 104.739 108.7181 106.511 104.6917 108.2813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 10 8 3 1 1 10 8 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.6218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.228 180.3986 178.0414 179.8802 178.9408 179.5496 178.9258 178.2422 180.3126 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 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -3.0875 116.6028 -121.1133 63.4305 -171.5986 -57.9819 66.989 -177.6527 -52.6818 -94.7234 22.8716 20.8259 -95.2735 -106.3428 137.5578 178.8153 -67.9405 62.102 175.3462 -14.6705 97.8605 102.6738 -144.7952 8.0486 -103.9603 124.3935 12.3847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 650.0006805754 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= 2.76D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 81 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00110 0.00201 0.00266 0.00306 0.00984 0.01300 0.01581 0.01929 0.02186 0.02453 0.02870 0.03214 0.03737 0.03827 0.04241 0.04524 0.04619 0.05064 0.05152 0.05764 0.06026 0.06225 0.06767 0.07190 0.07524 0.08228 0.09418 0.10244 0.10792 0.11129 0.11668 0.12809 0.13228 0.13384 0.14957 0.15540 0.16186 0.17036 0.17570 0.18641 0.20099 0.24181 0.26914 0.36697 0.37962 0.38707 0.39852 0.41482 0.41952 0.45532 0.49692 0.52901 0.54016 0.54349 0.54483 0.54592 0.54919 0.55791 0.56608 0.72477 0.87895 1.27146 -9.74809485e-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 A35 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 2.67390 2.68074 2.70545 2.74297 3.24552 2.69809 1.82565 2.00383 1.86288 1.83996 1.82818 1.83912 1.94374 1.95436 2.87532 1.95129 1.83440 2.86907 2.85432 1.82806 1.82719 1.82702 1.89686 1.90910 1.88308 1.87411 1.96880 1.93123 2.05347 1.99735 1.96600 1.91631 1.90627 1.84005 1.90970 1.83433 1.90378 1.89524 1.93466 1.83788 1.93919 1.76911 1.84245 1.94523 1.77489 1.84295 1.95738 3.04344 2.89546 3.14815 2.98452 3.01905 3.13111 3.07240 3.13488 3.03805 3.18396 0.96722 3.02269 -1.10498 1.09364 -2.98440 -1.00176 1.20338 -3.10162 -0.89648 -2.36324 -0.35510 0.39625 -1.61800 -1.80985 2.45908 2.65275 -1.59471 0.64588 2.68161 -0.00549 1.93026 2.01304 -2.33440 -0.02768 -1.97228 1.99033 0.04574 -0.00000 0.00001 0.00001 0.00003 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00003 -0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00009 0.00011 -0.00001 -0.00001 0.00017 -0.00027 -0.00001 0.00008 -0.00003 0.00002 0.00000 -0.00000 -0.00006 0.00004 0.00020 -0.00010 -0.00000 0.00033 -0.00023 -0.00001 0.00001 0.00002 -0.00001 0.00008 0.00005 -0.00002 -0.00009 -0.00000 -0.00021 0.00037 0.00011 0.00025 0.00010 0.00016 -0.00000 0.00006 0.00016 -0.00009 -0.00004 -0.00004 -0.00000 -0.00014 0.00009 0.00002 0.00016 -0.00008 -0.00012 -0.00025 -0.00004 -0.00004 -0.00014 0.00018 -0.00005 -0.00056 -0.00019 0.00023 0.00013 -0.00065 -0.00063 -0.00076 0.00009 0.00084 0.00012 0.00087 0.00021 0.00096 0.00054 0.00076 0.00027 0.00032 -0.00029 -0.00025 0.00080 0.00075 0.00059 0.00054 -0.00010 -0.00002 0.00010 0.00018 -0.00023 -0.00015 -0.00012 -0.00004 0.00001 -0.00002 0.00000 0.00005 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00005 0.00003 0.00025 -0.00005 0.00001 0.00013 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00005 0.00003 0.00002 -0.00002 -0.00002 -0.00001 0.00007 -0.00007 -0.00021 -0.00005 -0.00003 -0.00013 -0.00014 -0.00015 -0.00004 0.00012 -0.00000 0.00008 -0.00008 -0.00002 0.00004 -0.00014 0.00013 0.00014 0.00031 0.00025 0.00018 -0.00010 -0.00008 0.00024 0.00011 -0.00006 -0.00008 -0.00016 -0.00005 -0.00002 -0.00004 0.00039 0.00010 0.00034 0.00005 0.00034 0.00006 -0.00020 -0.00034 -0.00011 0.00006 -0.00001 0.00016 -0.00010 -0.00003 -0.00001 0.00006 -0.00014 -0.00023 -0.00024 -0.00033 -0.00012 -0.00024 -0.00041 -0.00052 -0.00008 0.00009 -0.00001 0.00005 0.00019 -0.00030 -0.00001 0.00007 -0.00004 -0.00000 0.00001 -0.00002 -0.00011 0.00007 0.00045 -0.00015 0.00001 0.00046 -0.00022 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00008 -0.00000 -0.00011 -0.00002 -0.00022 0.00044 0.00003 0.00004 0.00006 0.00013 -0.00013 -0.00008 0.00001 -0.00013 0.00008 -0.00004 0.00008 -0.00022 0.00007 0.00005 0.00002 0.00006 0.00002 0.00006 0.00021 0.00014 -0.00024 0.00010 0.00018 -0.00045 -0.00025 0.00015 -0.00003 -0.00070 -0.00066 -0.00080 0.00048 0.00095 0.00046 0.00093 0.00055 0.00102 0.00034 0.00043 0.00017 0.00038 -0.00031 -0.00009 0.00070 0.00072 0.00058 0.00060 -0.00025 -0.00026 -0.00014 -0.00015 -0.00035 -0.00038 -0.00053 -0.00056 2.67382 2.68083 2.70544 2.74302 3.24571 2.69778 1.82565 2.00391 1.86284 1.83996 1.82819 1.83909 1.94363 1.95442 2.87576 1.95114 1.83440 2.86953 2.85410 1.82806 1.82718 1.82703 1.89688 1.90913 1.88316 1.87411 1.96869 1.93121 2.05324 1.99779 1.96603 1.91635 1.90632 1.84017 1.90957 1.83425 1.90379 1.89511 1.93475 1.83784 1.93927 1.76889 1.84252 1.94528 1.77491 1.84300 1.95740 3.04351 2.89567 3.14828 2.98428 3.01915 3.13129 3.07195 3.13463 3.03819 3.18393 0.96653 3.02204 -1.10578 1.09412 -2.98346 -1.00130 1.20431 -3.10107 -0.89546 -2.36289 -0.35467 0.39642 -1.61762 -1.81016 2.45899 2.65345 -1.59399 0.64646 2.68221 -0.00573 1.93000 2.01290 -2.33455 -0.02803 -1.97266 1.98980 0.04517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000012 0.001631 0.000467 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.803945e-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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.415 1.4186 1.4317 1.4515 1.7175 1.4278 0.9661 1.0604 0.9858 0.9737 0.9674 0.9732 1.0286 1.0342 1.5216 1.0326 0.9707 1.5182 1.5104 0.9674 0.9669 0.9668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.682 109.3833 107.8924 107.3786 112.8039 110.6515 117.6549 114.4398 112.6432 109.7962 109.221 105.4268 109.4175 105.0994 109.0783 108.589 110.8481 105.3026 111.1076 101.3627 105.5646 111.4534 101.6938 105.5932 112.1495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 11 13 11 5 4 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 10 8 3 1 1 10 8 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.3764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.8975 180.3756 171.0007 172.9788 179.3993 176.0355 179.6155 174.0672 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 55.4179 173.1874 -63.3107 62.6608 -170.9936 -57.3969 68.9487 -177.71 -51.3644 -135.4036 -20.3457 22.7035 -92.7047 -103.697 140.8948 151.9913 -91.3699 37.0061 153.6449 -0.3144 110.5956 115.3386 -133.7514 -1.586 -113.0031 114.0377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0192026733 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:-.5403,.1562,-.6768;-.1055,-.3388,.5473;-1.5713,1.076,-.4807;.5367,.8343,-1.3242;-.9602,-.9793,-1.5005;-2.0336,-1.7188,-1.0404;2.03,1.0094,-.568;2.1165,-1.0931,1.7012;3.8461,3.3409,1.5508;-3.6991,.1301,.7768;2.8997,1.0845,-.1107;2.9372,2.0002,.3767;-2.885,-2.2667,-.6849;-3.4061,-1.6533,-.028;2.9493,.3223,.5933;-2.5625,-3.0292,-.1809;2.9988,3.287,1.0923;3.0273,3.9994,.4419;3.0145,-.7547,1.5969;3.5136,-1.493,1.227;-4.1278,-.7303,.8665;-3.9555,-.9957,1.7782;-1.1543,-.7285,-2.4124; 0.000000 1.390194 0.000000 1.395485 2.281915 0.000000 1.427925 2.300320 2.283370 0.000000 1.464356 2.309644 2.374396 2.358246 0.000000 2.424478 2.853569 2.887572 3.634000 1.382305 0.000000 2.710340 2.760765 3.602924 1.682929 3.710246 4.917229 0.000000 3.778139 2.614895 4.802659 3.919654 4.441881 5.013129 3.094681 0.000000 5.860438 5.492041 6.213289 5.049796 7.146718 8.178396 3.636388 4.761737 0.000000 3.477351 3.631384 2.646455 4.780477 3.730758 3.081334 5.950148 6.014394 8.236467 0.000000 3.607702 3.389691 4.486273 2.668066 4.592344 5.749800 0.985452 2.939075 2.957685 6.726315 0.000000 4.074685 3.841653 4.681436 3.164574 5.252755 6.367763 1.642291 3.463564 2.000520 6.906427 1.038068 0.000000 3.371711 3.600123 3.597368 4.661931 2.455085 1.073048 5.907939 5.664505 9.041661 2.922968 6.709919 7.296021 0.000000 3.450812 3.598982 3.319689 4.838839 2.933399 1.706736 6.077182 5.814053 8.945874 1.978364 6.874953 7.331381 1.038886 0.000000 3.717254 3.125856 4.707165 3.124014 4.621960 5.627110 1.632756 1.980944 3.291398 6.653774 1.038793 1.691929 6.509687 6.684293 0.000000 3.805623 3.715587 4.233839 5.083321 2.917400 1.654015 6.127951 5.402271 9.200434 3.491440 6.838392 7.473521 0.969334 1.621157 6.497103 0.000000 5.045487 4.804256 5.314981 4.232846 6.371692 7.411648 2.980366 4.509411 0.964902 7.411417 2.511645 1.473690 8.283854 8.166081 3.006898 8.511477 0.000000 5.361813 5.352196 5.526699 4.397673 6.667896 7.778699 3.309759 5.324394 1.527744 7.767170 2.969623 2.002312 8.688454 8.576835 3.681131 9.002006 0.965064 0.000000 4.316982 3.317983 5.357012 4.146994 5.044129 5.776547 2.961144 0.965243 4.179433 6.821196 2.512376 3.014077 6.503661 6.683695 1.473592 6.279928 4.073178 4.892486 0.000000 4.772684 3.859004 5.947442 4.559252 5.264836 5.996983 3.418345 1.528589 4.856078 7.406827 2.968103 3.641093 6.722871 7.034417 2.003756 6.423551 4.809532 5.569511 0.964880 0.000000 4.004763 4.053911 3.407854 5.385680 3.962139 2.999871 6.557631 6.310321 8.979212 0.965437 7.323543 7.590134 2.512346 1.474090 7.160183 2.971882 8.184085 8.587553 7.179605 7.687851 0.000000 4.360951 4.095017 3.883186 5.758002 4.440987 3.487323 6.734305 6.073297 8.928750 1.528423 7.408710 7.645203 2.971287 1.999212 7.128638 3.148597 8.196047 8.688864 6.976510 7.505916 0.965090 0.000000 2.042619 3.164184 2.676172 2.546867 0.965466 1.906907 4.069672 5.268126 7.567818 4.169464 5.001978 5.653839 2.888860 3.407510 5.194055 3.500896 6.756961 6.927224 5.784019 5.968200 4.426423 5.047760 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:.5486,-.3587,-.5424;.1982,.4973,.4955;1.061,-1.5497,-.0265;-.6136,-.6756,-1.3092;1.5147,.3365,-1.3954;2.725,.6732,-.8188;-2.1307,-.1013,-.8609;-1.6376,2.2701,1.0653;-5.0289,-1.0722,1.1091;3.1948,-1.2821,1.5159;-3.0053,.2607,-.5869;-3.4899,-.4523,-.0087;3.6701,.9036,-.3658;3.7903,.2778,.4547;-2.8266,1.1042,-.0075;3.6315,1.8145,-.0367;-4.1832,-1.4447,.8317;-4.4183,-2.2024,.2821;-2.571,2.2958,.8209;-2.6585,3.0818,.2681;3.9281,-.6579,1.5854;3.7597,-.1725,2.4023;1.7087,-.1443,-2.2099; 1.3059782 0.3709107 0.3527209 -24.65567 -24.64515 -24.64231 -19.18678 -19.18496 -19.15949 -19.15940 -19.15937 -19.13626 -6.85796 -1.20771 -1.16477 -1.15836 -1.09053 -1.09019 -1.05043 -1.04707 -1.04319 -1.02119 -0.59735 -0.58613 -0.58462 -0.58144 -0.57701 -0.55896 -0.55801 -0.55796 -0.53571 -0.50892 -0.50432 -0.45494 -0.45150 -0.42915 -0.42721 -0.42411 -0.42107 -0.41369 -0.39842 -0.39672 -0.39146 -0.37555 -0.36889 -0.36188 -0.35367 -0.35158 -0.33655 -0.01053 0.00831 0.02205 0.02330 0.04800 0.07148 0.07493 0.08759 0.10792 0.11097 0.11919 0.12503 0.12600 0.13399 0.14230 0.14586 0.15304 0.15941 0.16423 0.16760 0.17183 0.17793 0.18588 0.19051 0.19292 0.20572 0.20842 0.21197 0.22040 0.23193 0.23235 0.24514 0.24981 0.26513 0.26971 0.27541 0.27801 0.28563 0.29600 0.29913 0.30178 0.30979 0.31549 0.32975 0.33177 0.33775 0.35266 0.35580 0.37583 0.38429 0.39639 0.40537 0.42285 0.44909 0.47052 0.47906 0.48687 0.49855 0.50123 0.50613 0.51154 0.51490 0.52835 0.53615 0.54226 0.55478 0.57930 0.59297 0.60438 0.61219 0.61767 0.65009 0.66567 0.74921 0.87882 0.91084 0.91757 0.92487 0.93336 0.93895 0.95494 0.96171 0.98233 0.98848 0.99755 1.00455 1.01510 1.01794 1.03152 1.06148 1.06957 1.09120 1.10593 1.15780 1.17183 1.18322 1.18846 1.21031 1.25198 1.26102 1.28609 1.28836 1.29553 1.31497 1.33810 1.34091 1.35243 1.36987 1.38335 1.38752 1.40229 1.41383 1.42598 1.43745 1.44914 1.46243 1.46684 1.46854 1.48072 1.51978 1.54606 1.55745 1.58085 1.60553 1.61378 1.62732 1.64242 1.64462 1.67624 1.71622 1.73468 1.73953 1.81193 1.83633 1.84992 1.87127 1.91750 1.94499 1.96177 1.96808 1.97653 2.00202 2.01226 2.01632 2.02613 2.05479 2.07437 2.12183 2.13863 2.23145 2.25786 2.27593 2.30998 2.32501 2.34017 2.37746 2.47405 2.55631 2.57709 2.58268 2.59090 2.61599 2.62321 2.63914 2.64624 2.75286 2.76491 2.78975 2.80503 2.81096 3.08993 3.09275 3.12298 3.13451 3.16867 3.17406 3.17774 3.19422 3.24742 3.26697 3.27301 3.27682 3.28208 3.28811 3.29939 3.30145 3.46590 3.47974 3.51430 3.64099 3.64553 3.71102 3.77699 3.78565 3.79707 3.81191 3.82077 3.82854 3.83160 3.84247 3.84558 3.86923 3.87289 3.87701 3.88671 3.90689 3.92604 3.95816 3.99493 4.09642 4.24224 4.25910 4.37799 4.64544 4.66337 4.94038 4.94109 4.95830 5.01936 5.10126 5.12101 5.25173 5.32781 5.35548 5.38257 5.52105 5.57913 5.58216 5.58297 5.67999 5.73447 5.80393 5.84648 6.30086 6.32240 6.33923 6.38450 6.42143 6.48844 6.49450 6.58591 6.63462 14.56656 49.82975 49.84138 49.86357 49.88536 49.89679 49.92944 66.82662 66.83808 66.84919 1-A. -3.3725 4.9930 2.3350 6.4619 15.9138 -39.2929 -50.9881 15.6095 5.4488 1.7379 40.7028 -14.5038 -26.1990 15.6095 5.4488 1.7379 -199.7217 47.4131 11.4079 -37.4019 -12.6318 47.6645 42.4035 -4.1363 1.5862 10.6045 -1363.0155 -321.6970 -292.2495 494.3458 -41.8939 16.9585 2.4154 54.8115 8.7509 -263.2658 -414.1136 -160.6578 8.8853 28.5695 2.3025 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:-.8869,.5121,-.2731;-.6078,.1957,1.0775;-2.2406,.9243,-.3729;-.0724,1.6168,-.6804;-.5957,-.6619,-1.0755;-1.4015,-1.8005,-.7706;1.6279,1.4661,-.4909;1.0807,-.5561,1.4717;4.5205,2.7605,1.3792;-3.5883,-.3057,.2642;2.5398,1.1653,-.2677;3.0608,1.9464,.1523;-2.0762,-2.5789,-.5194;-2.89,-2.1038,-.0972;2.4181,.416,.4347;-1.6677,-3.1485,.1522;3.8401,3.0939,.7776;4.3189,3.5974,.1046;2.0518,-.6262,1.4647;2.2451,-1.5193,1.1484;-4.0012,-1.1807,.3699;-4.1776,-1.2723,1.3161;-.6292,-.4818,-2.024; 0.000000 1.414966 0.000000 1.418588 2.302266 0.000000 1.431664 2.323022 2.296797 0.000000 1.451519 2.317552 2.390696 2.371156 0.000000 2.420806 2.833796 2.878651 3.667727 1.427766 0.000000 2.698482 3.012024 3.908055 1.717454 3.132823 4.463850 0.000000 2.838383 1.889853 4.077329 3.268367 3.051096 3.568966 2.870579 0.000000 6.084822 5.741843 7.221760 5.161829 6.626703 7.777765 3.679600 4.779173 0.000000 2.873210 3.129890 1.932685 4.117074 3.298126 2.843860 5.560467 4.829072 8.740584 0.000000 3.488362 3.557679 4.787597 2.682825 3.717807 4.958017 0.985792 2.849112 3.029876 6.324587 0.000000 4.221634 4.168884 5.424488 3.258633 4.656202 5.899353 1.642373 3.453107 2.073352 7.021050 1.028582 0.000000 3.321091 3.522096 3.510131 4.652453 2.485185 1.060382 5.484870 4.245280 8.696591 2.840419 5.948935 6.878844 0.000000 3.299373 3.446124 3.109120 4.703316 2.880896 1.661649 5.771485 4.541220 8.986404 1.962444 6.340155 7.202581 1.032580 0.000000 3.381288 3.101282 4.755412 2.981239 3.539116 4.577637 1.607405 1.951656 3.287640 6.052025 1.034201 1.683700 5.484432 5.899802 0.000000 3.767009 3.628138 4.146240 5.093723 2.973102 1.655175 5.706934 4.001915 8.643804 3.432559 6.040505 6.950997 0.970721 1.627136 5.429488 0.000000 5.487622 5.317258 6.557874 4.428906 6.100488 7.336601 3.025304 4.627973 0.967432 8.185497 2.550113 1.521551 8.298546 8.548352 3.051317 8.348300 0.000000 6.063158 6.065526 7.099318 4.880809 6.609643 7.913642 3.484018 5.441185 1.538084 8.819520 3.036324 2.076305 8.912586 9.193015 3.720669 9.019365 0.967367 0.000000 3.598825 2.810522 4.919898 3.760955 3.669167 4.277918 2.895154 0.973667 4.191871 5.775336 2.539485 3.059257 4.978977 5.389204 1.510442 4.681786 4.184418 4.982890 0.000000 3.994562 3.329482 5.329810 4.306994 3.708202 4.130309 3.461309 1.545367 4.852504 6.023559 3.049426 3.697082 4.751688 5.316226 2.069939 4.353972 4.895141 5.618789 0.966906 0.000000 3.602476 3.729630 2.842946 4.936043 3.735739 2.905775 6.279593 5.237297 9.443023 0.973219 6.978128 7.726407 2.539977 1.518246 6.615200 3.060184 8.940017 9.598138 6.176115 6.303724 0.000000 4.066690 3.867158 3.380732 5.402325 4.349929 3.512839 6.668385 5.309052 9.587672 1.545233 7.319328 8.006734 3.080905 2.084864 6.865112 3.342767 9.145274 9.867682 6.264502 6.429591 0.966820 0.000000 2.029776 3.174762 2.701823 2.553327 0.966093 1.976401 3.352559 3.892189 6.972361 3.744784 3.979961 4.924284 2.958972 3.384389 4.017168 3.595187 6.372572 6.756847 4.402273 4.404837 4.193974 4.936772 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:.5575,-.6859,-.1204;.3394,.0838,1.0467;1.5567,-1.6547,.1544;-.6422,-1.392,-.455;.9326,.2215,-1.1894;2.1501,.9316,-.9616;-2.077,-.4715,-.6636;-.8189,1.5711,.9129;-5.395,.1994,.7787;3.2616,-1.0086,.7955;-2.7534,.2446,-.7044;-3.6184,-.0806,-.2527;3.087,1.3754,-.7387;3.5356,.7332,-.0661;-2.356,1.0297,-.161;2.9377,2.2283,-.2999;-4.9022,-.5498,.4158;-5.4985,-.9613,-.2252;-1.6354,2.051,.687;-1.3524,2.8112,.1608;4.0283,-.4092,.8041;4.1395,-.1428,1.7269;.9635,-.2125,-2.052; 1.5952099 0.3978557 0.3624037 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= 304 304 304 304 304 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= 2.67D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 -1.32684166e+00 1.96440453e+00 9.18646250e-01 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 -0.001495946 -0.005410843 -0.005217804 0.003731310 -0.003578734 0.008614113 -0.007572391 0.005962904 0.001241099 0.005751655 0.003473776 -0.003154450 -0.000068001 -0.001166712 -0.001477842 0.000733781 0.000791386 -0.000258213 -0.000415827 0.000084418 -0.000376293 -0.003679738 -0.000280972 0.000804171 0.002271787 -0.000112165 0.002413580 0.001545122 0.003510607 -0.001125429 -0.000033876 -0.000150015 0.000018425 -0.000251456 -0.002454758 -0.000983912 -0.000783843 -0.001469357 0.000857389 0.000922752 -0.001100093 -0.001524703 -0.000169476 0.002075762 -0.001860606 -0.000253371 -0.001186425 0.000023156 -0.000955118 0.000731876 0.000674001 -0.000784816 0.002656862 -0.001790622 0.000761060 0.000012073 0.001274001 0.002298674 -0.002309144 -0.000573522 -0.001790065 -0.000072476 -0.000138007 -0.000438831 -0.000950970 0.003019950 0.000676612 0.000943003 -0.000458485 0.008614113 0.002469343 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017077511474 -784.017079712046 -0.000002200572 -784.017079725181 -0.000000013135 -784.017079731044 -0.000000005863 -784.017079731671 -0.000000000628 -784.017079731690 -0.000000000018 -784.017079732 6 7.814057942117e+02 -3.181845177289e+03 9.483540738114e+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) PT58885.500S Wed Jun 28 23:06:33 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 0.979997 -0.426799 -0.441783 -0.465379 -0.840811 0.596784 0.410544 0.347157 0.346319 0.335029 -0.664698 0.552796 -0.658959 0.546690 0.526799 0.367353 -0.638015 0.345338 -0.621088 0.338682 -0.602713 0.329862 0.336896 1.00000 -24.66015 -24.65570 -24.65238 -19.19591 -19.19343 -19.15686 -19.15224 -19.15220 -19.14032 -6.86896 -1.21101 -1.16983 -1.16486 -1.09721 -1.09626 -1.04371 -1.03906 -1.03755 -1.02568 -0.59935 -0.59605 -0.59036 -0.58308 -0.58166 -0.55789 -0.55652 -0.55540 -0.53540 -0.51254 -0.50830 -0.45732 -0.44897 -0.43189 -0.42854 -0.42634 -0.42344 -0.41686 -0.40607 -0.39987 -0.39567 -0.38359 -0.37571 -0.35769 -0.34961 -0.34877 -0.34121 -0.01092 0.01143 0.02355 0.02674 0.04460 0.06910 0.08355 0.09174 0.10666 0.11566 0.11749 0.12368 0.13488 0.14067 0.14626 0.14861 0.15725 0.16255 0.16673 0.17025 0.17161 0.17479 0.18617 0.19135 0.19540 0.20641 0.21378 0.21818 0.22640 0.24067 0.24190 0.24915 0.25689 0.26209 0.26653 0.27353 0.27866 0.28437 0.28587 0.29733 0.30064 0.30714 0.31403 0.32541 0.33263 0.34565 0.35340 0.36868 0.38292 0.38928 0.40815 0.41721 0.44078 0.46480 0.47152 0.47975 0.48227 0.49679 0.50456 0.51033 0.51896 0.52968 0.53628 0.54312 0.54653 0.55018 0.57532 0.57890 0.62276 0.63936 0.64441 0.65988 0.68067 0.75899 0.88677 0.90071 0.91352 0.93347 0.94090 0.94622 0.95279 0.96658 0.97576 0.99126 1.00235 1.00965 1.02219 1.02924 1.05252 1.06013 1.07306 1.08493 1.12348 1.17037 1.17824 1.19194 1.20494 1.20814 1.25963 1.26221 1.26710 1.29329 1.29697 1.31324 1.33632 1.34478 1.36008 1.36701 1.37580 1.38392 1.38651 1.40225 1.41402 1.43636 1.44126 1.44839 1.45679 1.46951 1.48188 1.49857 1.54891 1.55856 1.59442 1.60121 1.61742 1.62713 1.64941 1.65526 1.68119 1.70633 1.74720 1.76009 1.80059 1.82196 1.85572 1.87192 1.90469 1.92947 1.96029 1.97884 1.99831 2.01104 2.03958 2.04324 2.05057 2.10047 2.12846 2.15832 2.18184 2.21396 2.25002 2.27284 2.29827 2.36116 2.37024 2.39954 2.45422 2.55526 2.56423 2.59675 2.60554 2.62464 2.66066 2.67622 2.68803 2.72674 2.77308 2.78104 2.80566 2.81221 3.09873 3.10331 3.11406 3.12442 3.13703 3.15357 3.18268 3.18707 3.21737 3.25147 3.25670 3.27877 3.28073 3.28405 3.31786 3.32016 3.47139 3.48033 3.51071 3.65319 3.65418 3.70623 3.76917 3.78887 3.79217 3.81181 3.81764 3.82781 3.83346 3.83565 3.84343 3.85534 3.86521 3.88190 3.89589 3.90775 3.92106 3.94717 3.95136 4.08088 4.20585 4.23288 4.35198 4.63937 4.64883 4.94228 4.95692 4.95956 5.03517 5.09172 5.13122 5.25445 5.33478 5.35137 5.36786 5.52302 5.57751 5.59459 5.60015 5.65084 5.67933 5.75554 5.77476 6.30054 6.32655 6.36672 6.40610 6.41542 6.44757 6.49017 6.60885 6.67953 14.53659 49.82429 49.83599 49.87040 49.87962 49.89155 49.93616 66.81954 66.83670 66.84716 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 0.959106 -0.441625 -0.427047 -0.443899 -0.799109 0.566777 0.377153 0.334717 0.341346 0.331308 -0.626797 0.574314 -0.596993 0.526328 0.519434 0.368727 -0.646237 0.344267 -0.629731 0.326819 -0.630415 0.331537 0.340021 1.00000 -1.67105042e+00 3.16125396e+00 -5.77809847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2474 8.0351 -1.4686 9.2065 15.9534 -49.2062 -54.2071 11.1604 10.4552 1.9301 45.1067 -20.0529 -25.0538 11.1604 10.4552 1.9301 -286.6035 55.2676 -3.1268 8.4495 33.0859 29.5960 26.4178 -7.9762 -5.6707 -4.1685 -663.1396 -379.4677 -202.7972 179.5375 191.0183 52.3162 -15.3014 34.6176 6.5963 -426.3514 -395.4738 -133.4554 66.8210 26.7699 -5.4489 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0170797 5.155E-9 1.684E-5 18.3732767,0.5444906,-18.9177673,24.5550568,-3.5697064,-3.8336028 C01 [X(B1F3H13O6)] 2.9582323 -2.0331273 0.4848248 0.000011335 0.000012241 0.000035627 0.000002379 -0.000006664 -0.000000214 -0.000020319 -0.000009205 0.000008704 -0.000021137 0.000009789 -0.000003089 -0.000006114 -0.000008095 0.000001700 -0.000006646 -0.000011817 -0.000018986 0.000018329 0.000004664 0.000016960 0.000022015 0.000003906 -0.000004941 -0.000002412 0.000026857 0.000003626 0.000001619 -0.000031463 -0.000005193 -0.000013530 0.000034130 -0.000031766 -0.000041837 -0.000001845 -0.000009791 0.000008951 -0.000017968 -0.000016798 0.000025368 -0.000013546 -0.000012981 -0.000007758 -0.000002499 0.000030787 0.000024772 -0.000005137 -0.000007592 -0.000013552 0.000020876 0.000020267 -0.000015189 0.000027917 0.000006812 0.000007061 0.000000456 -0.000021494 0.000010177 0.000010426 -0.000012054 0.000017598 -0.000004923 0.000024923 0.000003588 -0.000041274 -0.000002614 -0.000004697 0.000003176 -0.000001896 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:-.8869,.5121,-.2731;-.6078,.1957,1.0775;-2.2406,.9243,-.3729;-.0724,1.6168,-.6804;-.5957,-.6619,-1.0755;-1.4015,-1.8005,-.7706;1.6279,1.4661,-.4909;1.0807,-.5561,1.4717;4.5205,2.7605,1.3792;-3.5883,-.3057,.2642;2.5398,1.1653,-.2677;3.0608,1.9464,.1523;-2.0762,-2.5789,-.5194;-2.89,-2.1038,-.0972;2.4181,.416,.4347;-1.6677,-3.1485,.1522;3.8401,3.0939,.7776;4.3189,3.5974,.1046;2.0518,-.6262,1.4647;2.2451,-1.5193,1.1484;-4.0012,-1.1807,.3699;-4.1776,-1.2723,1.3161;-.6292,-.4818,-2.024; Gaussian 16 GINC-DEPAZ14 LAMSABHI Optimization basicity/ CONF80 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:-.8869,.5121,-.2731;-.6078,.1957,1.0775;-2.2406,.9243,-.3729;-.0724,1.6168,-.6804;-.5957,-.6619,-1.0755;-1.4015,-1.8005,-.7706;1.6279,1.4661,-.4909;1.0807,-.5561,1.4717;4.5205,2.7605,1.3792;-3.5883,-.3057,.2642;2.5398,1.1653,-.2677;3.0608,1.9464,.1523;-2.0762,-2.5789,-.5194;-2.89,-2.1038,-.0972;2.4181,.416,.4347;-1.6677,-3.1485,.1522;3.8401,3.0939,.7776;4.3189,3.5974,.1046;2.0518,-.6262,1.4647;2.2451,-1.5193,1.1484;-4.0012,-1.1807,.3699;-4.1776,-1.2723,1.3161;-.6292,-.4818,-2.024; Optimization basicity/ CONF80 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/CONF80/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 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.415 1.4186 1.4317 1.4515 1.7175 1.4278 0.9661 1.0604 0.9858 0.9737 0.9674 0.9732 1.0286 1.0342 1.5216 1.0326 0.9707 1.5182 1.5104 0.9674 0.9669 0.9668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.682 109.3833 107.8924 107.3786 112.8039 110.6515 117.6549 114.4398 112.6432 109.7962 109.221 105.4268 109.4175 105.0994 109.0783 108.589 110.8481 105.3026 111.1076 101.3627 105.5646 111.4534 101.6938 105.5932 112.1495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 10 8 3 1 1 10 8 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.3764 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.8975 180.3756 171.0007 172.9788 179.3993 176.0355 179.6155 174.0672 182.4273 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 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 55.4179 173.1874 -63.3107 62.6608 -170.9936 -57.3969 68.9487 -177.71 -51.3644 -135.4036 -20.3457 22.7035 -92.7047 -103.697 140.8948 151.9913 -91.3699 37.0061 153.6449 -0.3144 110.5956 115.3386 -133.7514 -1.586 -113.0031 114.0377 2.6206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00075 0.00102 0.00117 0.00215 0.00266 0.00712 0.00805 0.00977 0.01027 0.01273 0.01393 0.01444 0.01720 0.01981 0.02103 0.02201 0.02322 0.02592 0.02723 0.02786 0.02973 0.03279 0.03477 0.03763 0.03894 0.04433 0.04519 0.04893 0.05260 0.05889 0.06338 0.07165 0.07421 0.08051 0.08459 0.08844 0.08912 0.09134 0.09794 0.10083 0.11405 0.13820 0.17099 0.18852 0.24011 0.25989 0.29355 0.30375 0.34337 0.34931 0.35788 0.38369 0.43969 0.48412 0.48959 0.50931 0.51964 0.52126 0.52148 0.52179 0.52201 0.71060 0.76055 Angle between quadratic step and forces= 70.45 degrees. 1 2 3 0.00110915 0.00000112 0.00000000 0.00000039 0.00000003 0.00000003 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 A35 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 2.67390 2.68074 2.70545 2.74297 3.24552 2.69809 1.82565 2.00383 1.86288 1.83996 1.82818 1.83912 1.94374 1.95436 2.87532 1.95129 1.83440 2.86907 2.85432 1.82806 1.82719 1.82702 1.89686 1.90910 1.88308 1.87411 1.96880 1.93123 2.05347 1.99735 1.96600 1.91631 1.90627 1.84005 1.90970 1.83433 1.90378 1.89524 1.93466 1.83788 1.93919 1.76911 1.84245 1.94523 1.77489 1.84295 1.95738 3.04344 2.89546 3.14815 2.98452 3.01905 3.13111 3.07240 3.13488 3.03805 3.18396 0.96722 3.02269 -1.10498 1.09364 -2.98440 -1.00176 1.20338 -3.10162 -0.89648 -2.36324 -0.35510 0.39625 -1.61800 -1.80985 2.45908 2.65275 -1.59471 0.64588 2.68161 -0.00549 1.93026 2.01304 -2.33440 -0.02768 -1.97228 1.99033 0.04574 -0.00000 0.00001 0.00001 0.00003 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00003 -0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00006 0.00012 -0.00004 0.00011 0.00083 -0.00013 0.00000 0.00002 -0.00008 -0.00002 0.00000 -0.00001 -0.00036 0.00042 0.00149 -0.00006 0.00002 0.00014 -0.00142 0.00000 -0.00000 -0.00002 -0.00001 0.00009 0.00013 0.00001 -0.00011 -0.00010 -0.00023 0.00088 -0.00006 -0.00035 -0.00014 0.00004 -0.00017 -0.00035 -0.00023 -0.00010 0.00039 -0.00008 0.00007 -0.00012 0.00004 0.00010 -0.00003 0.00019 0.00034 0.00018 0.00034 0.00027 -0.00027 0.00024 0.00031 -0.00041 -0.00026 0.00001 -0.00023 -0.00147 -0.00143 -0.00163 0.00119 0.00140 0.00118 0.00139 0.00132 0.00153 0.00111 0.00104 0.00003 0.00047 -0.00039 0.00005 0.00102 0.00115 0.00111 0.00123 -0.00076 -0.00074 -0.00087 -0.00085 -0.00051 -0.00079 -0.00110 -0.00139 -0.00006 0.00012 -0.00004 0.00011 0.00083 -0.00013 0.00000 0.00002 -0.00008 -0.00002 0.00000 -0.00001 -0.00036 0.00042 0.00149 -0.00006 0.00002 0.00014 -0.00142 0.00000 -0.00000 -0.00002 -0.00001 0.00009 0.00013 0.00001 -0.00011 -0.00010 -0.00023 0.00088 -0.00006 -0.00035 -0.00014 0.00004 -0.00017 -0.00035 -0.00023 -0.00010 0.00039 -0.00008 0.00007 -0.00012 0.00004 0.00010 -0.00003 0.00019 0.00034 0.00018 0.00034 0.00027 -0.00027 0.00024 0.00031 -0.00041 -0.00026 0.00001 -0.00023 -0.00147 -0.00143 -0.00163 0.00119 0.00140 0.00118 0.00139 0.00132 0.00153 0.00111 0.00104 0.00003 0.00047 -0.00039 0.00005 0.00102 0.00115 0.00111 0.00123 -0.00076 -0.00074 -0.00087 -0.00085 -0.00051 -0.00079 -0.00110 -0.00139 2.67383 2.68086 2.70541 2.74308 3.24635 2.69796 1.82565 2.00386 1.86279 1.83995 1.82818 1.83911 1.94338 1.95478 2.87680 1.95124 1.83441 2.86921 2.85290 1.82806 1.82719 1.82700 1.89685 1.90919 1.88321 1.87412 1.96869 1.93113 2.05323 1.99823 1.96593 1.91596 1.90613 1.84009 1.90953 1.83398 1.90355 1.89513 1.93506 1.83779 1.93926 1.76899 1.84249 1.94533 1.77486 1.84314 1.95772 3.04362 2.89580 3.14841 2.98425 3.01928 3.13142 3.07199 3.13462 3.03806 3.18373 0.96575 3.02126 -1.10661 1.09483 -2.98300 -1.00058 1.20477 -3.10030 -0.89495 -2.36213 -0.35406 0.39628 -1.61753 -1.81024 2.45913 2.65377 -1.59356 0.64699 2.68284 -0.00625 1.92951 2.01217 -2.33525 -0.02819 -1.97307 1.98923 0.04435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000012 0.002878 0.001110 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.144019e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 668.0775698000 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) -0.0211026120 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.414966 0.000000 1.418588 2.302266 0.000000 1.431664 2.323022 2.296797 0.000000 1.451519 2.317552 2.390696 2.371156 0.000000 2.420806 2.833796 2.878651 3.667727 1.427766 0.000000 2.698482 3.012024 3.908055 1.717454 3.132823 4.463850 0.000000 2.838383 1.889853 4.077329 3.268367 3.051096 3.568966 2.870579 0.000000 6.084822 5.741843 7.221760 5.161829 6.626703 7.777765 3.679600 4.779173 0.000000 2.873210 3.129890 1.932685 4.117074 3.298126 2.843860 5.560467 4.829072 8.740584 0.000000 3.488362 3.557679 4.787597 2.682825 3.717807 4.958017 0.985792 2.849112 3.029876 6.324587 0.000000 4.221634 4.168884 5.424488 3.258633 4.656202 5.899353 1.642373 3.453107 2.073352 7.021050 1.028582 0.000000 3.321091 3.522096 3.510131 4.652453 2.485185 1.060382 5.484870 4.245280 8.696591 2.840419 5.948935 6.878844 0.000000 3.299373 3.446124 3.109120 4.703316 2.880896 1.661649 5.771485 4.541220 8.986404 1.962444 6.340155 7.202581 1.032580 0.000000 3.381288 3.101282 4.755412 2.981239 3.539116 4.577637 1.607405 1.951656 3.287640 6.052025 1.034201 1.683700 5.484432 5.899802 0.000000 3.767009 3.628138 4.146240 5.093723 2.973102 1.655175 5.706934 4.001915 8.643804 3.432559 6.040505 6.950997 0.970721 1.627136 5.429488 0.000000 5.487622 5.317258 6.557874 4.428906 6.100488 7.336601 3.025304 4.627973 0.967432 8.185497 2.550113 1.521551 8.298546 8.548352 3.051317 8.348300 0.000000 6.063158 6.065526 7.099318 4.880809 6.609643 7.913642 3.484018 5.441185 1.538084 8.819520 3.036324 2.076305 8.912586 9.193015 3.720669 9.019365 0.967367 0.000000 3.598825 2.810522 4.919898 3.760955 3.669167 4.277918 2.895154 0.973667 4.191871 5.775336 2.539485 3.059257 4.978977 5.389204 1.510442 4.681786 4.184418 4.982890 0.000000 3.994562 3.329482 5.329810 4.306994 3.708202 4.130309 3.461309 1.545367 4.852504 6.023559 3.049426 3.697082 4.751688 5.316226 2.069939 4.353972 4.895141 5.618789 0.966906 0.000000 3.602476 3.729630 2.842946 4.936043 3.735739 2.905775 6.279593 5.237297 9.443023 0.973219 6.978128 7.726407 2.539977 1.518246 6.615200 3.060184 8.940017 9.598138 6.176115 6.303724 0.000000 4.066690 3.867158 3.380732 5.402325 4.349929 3.512839 6.668385 5.309052 9.587672 1.545233 7.319328 8.006734 3.080905 2.084864 6.865112 3.342767 9.145274 9.867682 6.264502 6.429591 0.966820 0.000000 2.029776 3.174762 2.701823 2.553327 0.966093 1.976401 3.352559 3.892189 6.972361 3.744784 3.979961 4.924284 2.958972 3.384389 4.017168 3.595187 6.372572 6.756847 4.402273 4.404837 4.193974 4.936772 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:.5575,-.6859,-.1204;.3394,.0838,1.0467;1.5567,-1.6547,.1544;-.6422,-1.392,-.455;.9326,.2215,-1.1894;2.1501,.9316,-.9616;-2.077,-.4715,-.6636;-.8189,1.5711,.9129;-5.395,.1994,.7787;3.2616,-1.0086,.7955;-2.7534,.2446,-.7044;-3.6184,-.0806,-.2527;3.087,1.3754,-.7387;3.5356,.7332,-.0661;-2.356,1.0297,-.161;2.9377,2.2283,-.2999;-4.9022,-.5498,.4158;-5.4985,-.9613,-.2252;-1.6354,2.051,.687;-1.3524,2.8112,.1608;4.0283,-.4092,.8041;4.1395,-.1428,1.7269;.9635,-.2125,-2.052; 1.5952099 0.3978557 0.3624037 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= 2.67D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017079731682 -784.017079732 1 7.814057925079e+02 -3.181845160826e+03 9.483540590523e+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= 2.90D+01 9.29D-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= 1.39D+00 1.46D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.66D-02 1.83D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.41D-05 7.99D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.04D-07 3.19D-05. 41 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.24D-10 9.65D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.11D-13 2.71D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.50D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 393 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.813 2.289 78.774 2.610 0.821 73.343 77.279 1.834 75.995 2.642 1.715 70.866 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6312.500S Wed Jun 28 23:19:50 2023 -24.66015 -24.65570 -24.65238 -19.19591 -19.19343 -19.15686 -19.15224 -19.15220 -19.14032 -6.86896 -1.21101 -1.16983 -1.16486 -1.09721 -1.09626 -1.04371 -1.03906 -1.03755 -1.02568 -0.59935 -0.59605 -0.59036 -0.58308 -0.58166 -0.55789 -0.55652 -0.55540 -0.53540 -0.51254 -0.50830 -0.45732 -0.44897 -0.43189 -0.42854 -0.42634 -0.42344 -0.41686 -0.40607 -0.39987 -0.39567 -0.38359 -0.37571 -0.35769 -0.34961 -0.34877 -0.34121 -0.01092 0.01143 0.02355 0.02674 0.04460 0.06910 0.08355 0.09174 0.10666 0.11566 0.11749 0.12368 0.13488 0.14067 0.14626 0.14861 0.15725 0.16255 0.16673 0.17025 0.17161 0.17479 0.18617 0.19135 0.19540 0.20641 0.21378 0.21818 0.22640 0.24067 0.24190 0.24915 0.25689 0.26209 0.26653 0.27353 0.27866 0.28437 0.28587 0.29733 0.30064 0.30714 0.31403 0.32541 0.33263 0.34565 0.35340 0.36868 0.38292 0.38928 0.40815 0.41721 0.44078 0.46480 0.47152 0.47975 0.48227 0.49679 0.50456 0.51033 0.51896 0.52968 0.53628 0.54312 0.54653 0.55018 0.57532 0.57890 0.62276 0.63936 0.64441 0.65988 0.68067 0.75899 0.88677 0.90071 0.91352 0.93347 0.94090 0.94622 0.95279 0.96658 0.97576 0.99126 1.00235 1.00965 1.02219 1.02924 1.05252 1.06013 1.07306 1.08493 1.12348 1.17037 1.17824 1.19194 1.20494 1.20814 1.25963 1.26221 1.26710 1.29329 1.29697 1.31324 1.33632 1.34478 1.36008 1.36701 1.37580 1.38392 1.38651 1.40225 1.41402 1.43636 1.44126 1.44839 1.45679 1.46951 1.48188 1.49857 1.54891 1.55856 1.59442 1.60121 1.61742 1.62713 1.64941 1.65526 1.68119 1.70633 1.74720 1.76009 1.80059 1.82196 1.85572 1.87192 1.90469 1.92947 1.96029 1.97884 1.99831 2.01104 2.03958 2.04324 2.05057 2.10047 2.12846 2.15832 2.18184 2.21396 2.25002 2.27284 2.29827 2.36116 2.37024 2.39954 2.45422 2.55526 2.56423 2.59675 2.60554 2.62464 2.66066 2.67622 2.68803 2.72674 2.77308 2.78104 2.80566 2.81221 3.09873 3.10331 3.11406 3.12442 3.13703 3.15357 3.18268 3.18707 3.21737 3.25147 3.25670 3.27877 3.28073 3.28405 3.31786 3.32016 3.47139 3.48033 3.51071 3.65319 3.65418 3.70623 3.76917 3.78887 3.79217 3.81181 3.81764 3.82781 3.83346 3.83565 3.84343 3.85534 3.86521 3.88190 3.89589 3.90775 3.92106 3.94717 3.95136 4.08088 4.20585 4.23288 4.35198 4.63937 4.64883 4.94228 4.95692 4.95956 5.03517 5.09172 5.13122 5.25445 5.33478 5.35137 5.36786 5.52302 5.57751 5.59459 5.60015 5.65084 5.67933 5.75554 5.77476 6.30054 6.32655 6.36672 6.40610 6.41542 6.44757 6.49017 6.60885 6.67953 14.53659 49.82429 49.83599 49.87040 49.87962 49.89155 49.93616 66.81954 66.83670 66.84716 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 0.959106 -0.441626 -0.427047 -0.443899 -0.799109 0.566777 0.377153 0.334716 0.341346 0.331308 -0.626797 0.574314 -0.596993 0.526328 0.519434 0.368727 -0.646237 0.344267 -0.629731 0.326819 -0.630415 0.331537 0.340021 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 0.959106 -0.441626 -0.427047 -0.443899 -0.459088 0.844105 0.864839 0.039375 0.031805 0.032429 1.00000 -1.67105041e+00 3.16125369e+00 -5.77809630e-01 8.28130003e+01 2.28935209e+00 7.87739458e+01 2.61042208e+00 8.20788173e-01 7.33434276e+01 -6.6411 -0.0011 -0.0009 0.0007 14.6390 20.4347 34.9772 38.6810 49.0342 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 -784.0170797 1.104E-9 1.684E-5 0.1721246 0.1906685 -783.8264113 -783.8254671 -783.8929221 18.3732752,0.5444916,-18.9177668,24.5550563,-3.5697064,-3.8336031 C01 [X(B1F3H13O6)] 2.9582321 -2.0331271 0.484825 2.3667161 -0.0164617 -0.0247117 0.0709109 2.3732045 0.1005049 0.0666702 0.1182649 2.2461975 -0.7604125 0.0733895 -0.1750424 0.0923287 -0.6383769 0.1469126 -0.2114269 0.1287024 -1.2223617 -1.3810093 0.1534891 0.007559 0.1444201 -0.7288101 0.0050753 0.0062301 0.0202457 -0.6029301 -1.1260644 -0.3489146 0.0708207 -0.3739649 -1.0691364 0.1156383 0.0782631 0.1254245 -0.628766 -1.0388576 -0.1834124 0.1788773 -0.2418703 -1.5372642 -0.225317 0.1372309 -0.22912 -0.9709931 0.8781785 0.7101391 -0.2325438 0.7035286 1.3041094 -0.2938822 -0.2520327 -0.3231515 0.4833993 0.9987269 -0.0133247 0.1150663 -0.0941329 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0.000034127 -0.000031777 -0.000041831 -0.000001835 -0.000009786 0.000008947 -0.000017954 -0.000016779 0.000025392 -0.000013561 -0.000012992 -0.000007761 -0.000002509 0.000030797 0.000024765 -0.000005130 -0.000007603 -0.000013542 0.000020872 0.000020263 -0.000015194 0.000027914 0.000006823 0.000007064 0.000000455 -0.000021494 0.000010176 0.000010428 -0.000012054 0.000017581 -0.000004937 0.000024911 0.000003586 -0.000041278 -0.000002596 -0.000004695 0.000003174 -0.000001914 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:-.8869,.5121,-.2731;-.6078,.1957,1.0775;-2.2406,.9243,-.3729;-.0724,1.6168,-.6804;-.5957,-.6619,-1.0755;-1.4015,-1.8005,-.7706;1.6279,1.4661,-.4909;1.0807,-.5561,1.4717;4.5205,2.7605,1.3792;-3.5883,-.3057,.2642;2.5398,1.1653,-.2677;3.0608,1.9464,.1523;-2.0762,-2.5789,-.5194;-2.89,-2.1038,-.0972;2.4181,.416,.4347;-1.6677,-3.1485,.1522;3.8401,3.0939,.7776;4.3189,3.5974,.1046;2.0518,-.6262,1.4647;2.2451,-1.5193,1.1484;-4.0012,-1.1807,.3699;-4.1776,-1.2723,1.3161;-.6292,-.4818,-2.024; 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:-.8869,.5121,-.2731;-.6078,.1957,1.0775;-2.2406,.9243,-.3729;-.0724,1.6168,-.6804;-.5957,-.6619,-1.0755;-1.4015,-1.8005,-.7706;1.6279,1.4661,-.4909;1.0807,-.5561,1.4717;4.5205,2.7605,1.3792;-3.5883,-.3057,.2642;2.5398,1.1653,-.2677;3.0608,1.9464,.1523;-2.0762,-2.5789,-.5194;-2.89,-2.1038,-.0972;2.4181,.416,.4347;-1.6677,-3.1485,.1522;3.8401,3.0939,.7776;4.3189,3.5974,.1046;2.0518,-.6262,1.4647;2.2451,-1.5193,1.1484;-4.0012,-1.1807,.3699;-4.1776,-1.2723,1.3161;-.6292,-.4818,-2.024; 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/ CONF80 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 46 668.0775698000 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) -0.0211026120 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414966 0.000000 1.418588 2.302266 0.000000 1.431664 2.323022 2.296797 0.000000 1.451519 2.317552 2.390696 2.371156 0.000000 2.420806 2.833796 2.878651 3.667727 1.427766 0.000000 2.698482 3.012024 3.908055 1.717454 3.132823 4.463850 0.000000 2.838383 1.889853 4.077329 3.268367 3.051096 3.568966 2.870579 0.000000 6.084822 5.741843 7.221760 5.161829 6.626703 7.777765 3.679600 4.779173 0.000000 2.873210 3.129890 1.932685 4.117074 3.298126 2.843860 5.560467 4.829072 8.740584 0.000000 3.488362 3.557679 4.787597 2.682825 3.717807 4.958017 0.985792 2.849112 3.029876 6.324587 0.000000 4.221634 4.168884 5.424488 3.258633 4.656202 5.899353 1.642373 3.453107 2.073352 7.021050 1.028582 0.000000 3.321091 3.522096 3.510131 4.652453 2.485185 1.060382 5.484870 4.245280 8.696591 2.840419 5.948935 6.878844 0.000000 3.299373 3.446124 3.109120 4.703316 2.880896 1.661649 5.771485 4.541220 8.986404 1.962444 6.340155 7.202581 1.032580 0.000000 3.381288 3.101282 4.755412 2.981239 3.539116 4.577637 1.607405 1.951656 3.287640 6.052025 1.034201 1.683700 5.484432 5.899802 0.000000 3.767009 3.628138 4.146240 5.093723 2.973102 1.655175 5.706934 4.001915 8.643804 3.432559 6.040505 6.950997 0.970721 1.627136 5.429488 0.000000 5.487622 5.317258 6.557874 4.428906 6.100488 7.336601 3.025304 4.627973 0.967432 8.185497 2.550113 1.521551 8.298546 8.548352 3.051317 8.348300 0.000000 6.063158 6.065526 7.099318 4.880809 6.609643 7.913642 3.484018 5.441185 1.538084 8.819520 3.036324 2.076305 8.912586 9.193015 3.720669 9.019365 0.967367 0.000000 3.598825 2.810522 4.919898 3.760955 3.669167 4.277918 2.895154 0.973667 4.191871 5.775336 2.539485 3.059257 4.978977 5.389204 1.510442 4.681786 4.184418 4.982890 0.000000 3.994562 3.329482 5.329810 4.306994 3.708202 4.130309 3.461309 1.545367 4.852504 6.023559 3.049426 3.697082 4.751688 5.316226 2.069939 4.353972 4.895141 5.618789 0.966906 0.000000 3.602476 3.729630 2.842946 4.936043 3.735739 2.905775 6.279593 5.237297 9.443023 0.973219 6.978128 7.726407 2.539977 1.518246 6.615200 3.060184 8.940017 9.598138 6.176115 6.303724 0.000000 4.066690 3.867158 3.380732 5.402325 4.349929 3.512839 6.668385 5.309052 9.587672 1.545233 7.319328 8.006734 3.080905 2.084864 6.865112 3.342767 9.145274 9.867682 6.264502 6.429591 0.966820 0.000000 2.029776 3.174762 2.701823 2.553327 0.966093 1.976401 3.352559 3.892189 6.972361 3.744784 3.979961 4.924284 2.958972 3.384389 4.017168 3.595187 6.372572 6.756847 4.402273 4.404837 4.193974 4.936772 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:.5575,-.6859,-.1204;.3394,.0838,1.0467;1.5567,-1.6547,.1544;-.6422,-1.392,-.455;.9326,.2215,-1.1894;2.1501,.9316,-.9616;-2.077,-.4715,-.6636;-.8189,1.5711,.9129;-5.395,.1994,.7787;3.2616,-1.0086,.7955;-2.7534,.2446,-.7044;-3.6184,-.0806,-.2527;3.087,1.3754,-.7387;3.5356,.7332,-.0661;-2.356,1.0297,-.161;2.9377,2.2283,-.2999;-4.9022,-.5498,.4158;-5.4985,-.9613,-.2252;-1.6354,2.051,.687;-1.3524,2.8112,.1608;4.0283,-.4092,.8041;4.1395,-.1428,1.7269;.9635,-.2125,-2.052; 1.5952099 0.3978557 0.3624037 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= 2.67D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017079731682 -784.017079732 1 7.814057945001e+02 -3.181845160806e+03 9.483540570400e+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. PT123.800S Wed Jun 28 23:20:07 2023 -24.66015 -24.65570 -24.65238 -19.19591 -19.19343 -19.15686 -19.15224 -19.15220 -19.14032 -6.86896 -1.21101 -1.16983 -1.16486 -1.09721 -1.09626 -1.04371 -1.03906 -1.03755 -1.02568 -0.59935 -0.59605 -0.59036 -0.58308 -0.58166 -0.55789 -0.55652 -0.55540 -0.53540 -0.51254 -0.50830 -0.45732 -0.44897 -0.43189 -0.42854 -0.42634 -0.42344 -0.41686 -0.40607 -0.39987 -0.39567 -0.38359 -0.37571 -0.35769 -0.34961 -0.34877 -0.34121 -0.01092 0.01143 0.02355 0.02674 0.04460 0.06910 0.08355 0.09174 0.10666 0.11566 0.11749 0.12368 0.13488 0.14067 0.14626 0.14861 0.15725 0.16255 0.16673 0.17025 0.17161 0.17479 0.18617 0.19135 0.19540 0.20641 0.21378 0.21818 0.22640 0.24067 0.24190 0.24915 0.25689 0.26209 0.26653 0.27353 0.27866 0.28437 0.28587 0.29733 0.30064 0.30714 0.31403 0.32541 0.33263 0.34565 0.35340 0.36868 0.38292 0.38928 0.40815 0.41721 0.44078 0.46480 0.47152 0.47975 0.48227 0.49679 0.50456 0.51033 0.51896 0.52968 0.53628 0.54312 0.54653 0.55018 0.57532 0.57890 0.62276 0.63936 0.64441 0.65988 0.68067 0.75899 0.88677 0.90071 0.91352 0.93347 0.94090 0.94622 0.95279 0.96658 0.97576 0.99126 1.00235 1.00965 1.02219 1.02924 1.05252 1.06013 1.07306 1.08493 1.12348 1.17037 1.17824 1.19194 1.20494 1.20814 1.25963 1.26221 1.26710 1.29329 1.29697 1.31324 1.33632 1.34478 1.36008 1.36701 1.37580 1.38392 1.38651 1.40225 1.41402 1.43636 1.44126 1.44839 1.45679 1.46951 1.48188 1.49857 1.54891 1.55856 1.59442 1.60121 1.61742 1.62713 1.64941 1.65526 1.68119 1.70633 1.74720 1.76009 1.80059 1.82196 1.85572 1.87192 1.90469 1.92947 1.96029 1.97884 1.99831 2.01104 2.03958 2.04324 2.05057 2.10047 2.12846 2.15832 2.18184 2.21396 2.25002 2.27284 2.29827 2.36116 2.37024 2.39954 2.45422 2.55526 2.56423 2.59675 2.60554 2.62464 2.66066 2.67622 2.68803 2.72674 2.77308 2.78104 2.80566 2.81221 3.09873 3.10331 3.11406 3.12442 3.13703 3.15357 3.18268 3.18707 3.21737 3.25147 3.25670 3.27877 3.28073 3.28405 3.31786 3.32016 3.47139 3.48033 3.51071 3.65319 3.65418 3.70623 3.76917 3.78887 3.79217 3.81181 3.81764 3.82781 3.83346 3.83565 3.84343 3.85534 3.86521 3.88190 3.89589 3.90775 3.92106 3.94717 3.95136 4.08088 4.20585 4.23288 4.35198 4.63937 4.64883 4.94228 4.95692 4.95956 5.03517 5.09172 5.13122 5.25445 5.33478 5.35137 5.36786 5.52302 5.57751 5.59459 5.60015 5.65084 5.67933 5.75554 5.77476 6.30054 6.32655 6.36672 6.40610 6.41542 6.44757 6.49017 6.60885 6.67953 14.53659 49.82429 49.83599 49.87040 49.87962 49.89155 49.93616 66.81954 66.83670 66.84716 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 0.959106 -0.441626 -0.427047 -0.443899 -0.799109 0.566777 0.377153 0.334717 0.341346 0.331307 -0.626797 0.574314 -0.596993 0.526328 0.519434 0.368727 -0.646237 0.344267 -0.629731 0.326819 -0.630415 0.331537 0.340021 1.00000 -4.2474 8.0351 -1.4686 9.2065 15.9534 -49.2062 -54.2071 11.1604 10.4552 1.9301 45.1067 -20.0529 -25.0538 11.1604 10.4552 1.9301 -286.6035 55.2676 -3.1268 8.4495 33.0859 29.5960 26.4178 -7.9762 -5.6707 -4.1685 -663.1396 -379.4677 -202.7972 179.5375 191.0183 52.3162 -15.3014 34.6176 6.5963 -426.3514 -395.4738 -133.4554 66.8210 26.7699 -5.4489 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF80 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0170797 RMSD=1.221e-09 Dipole=2.9582324,-2.0331274,0.4848248 Quadrupole=18.3732773,0.5444903,-18.9177676,24.5550572,-3.5697064,-3.8336031 PG=C01 [X(B1F3H13O6)] 0 -0.8868858639 0.512089494 -0.2731054957 0 -0.6078341651 0.1957301743 1.077515069 0 -2.2405959915 0.9242778476 -0.3729116801 0 -0.0723808944 1.6167767655 -0.6804238223 0 -0.5956656869 -0.6619281042 -1.075464755 0 -1.4014624786 -1.8004773032 -0.7706481298 0 1.627918653 1.4661016877 -0.490877234 0 1.0806573308 -0.5560545235 1.4716750738 0 4.5205027896 2.7604793275 1.3791504012 0 -3.5883206815 -0.3057469503 0.2642304745 0 2.539774729 1.165266789 -0.2677131437 0 3.0607751122 1.9463924588 0.1522662192 0 -2.0762171934 -2.5789398179 -0.519425404 0 -2.8899611472 -2.1037509233 -0.0972427391 0 2.4180914935 0.4160233646 0.4347103534 0 -1.667710958 -3.1484856039 0.1521687424 0 3.8400991725 3.09386554 0.77762842 0 4.3188600795 3.5974497307 0.1045826208 0 2.0517671074 -0.6262301521 1.4647337071 0 2.2451017981 -1.519254594 1.1484488381 0 -4.0011892393 -1.180693239 0.369885532 0 -4.17755808 -1.2722881053 1.3160591529 0 -0.6292198796 -0.4818267154 -2.0240283347 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:-.8869,.5121,-.2731;-.6078,.1957,1.0775;-2.2406,.9243,-.3729;-.0724,1.6168,-.6804;-.5957,-.6619,-1.0755;-1.4015,-1.8005,-.7706;1.6279,1.4661,-.4909;1.0807,-.5561,1.4717;4.5205,2.7605,1.3792;-3.5883,-.3057,.2642;2.5398,1.1653,-.2677;3.0608,1.9464,.1523;-2.0762,-2.5789,-.5194;-2.89,-2.1038,-.0972;2.4181,.416,.4347;-1.6677,-3.1485,.1522;3.8401,3.0939,.7776;4.3189,3.5974,.1046;2.0518,-.6262,1.4647;2.2451,-1.5193,1.1484;-4.0012,-1.1807,.3699;-4.1776,-1.2723,1.3161;-.6292,-.4818,-2.024; 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/ CONF80 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 46 668.0775698000 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) -0.0211026120 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414966 0.000000 1.418588 2.302266 0.000000 1.431664 2.323022 2.296797 0.000000 1.451519 2.317552 2.390696 2.371156 0.000000 2.420806 2.833796 2.878651 3.667727 1.427766 0.000000 2.698482 3.012024 3.908055 1.717454 3.132823 4.463850 0.000000 2.838383 1.889853 4.077329 3.268367 3.051096 3.568966 2.870579 0.000000 6.084822 5.741843 7.221760 5.161829 6.626703 7.777765 3.679600 4.779173 0.000000 2.873210 3.129890 1.932685 4.117074 3.298126 2.843860 5.560467 4.829072 8.740584 0.000000 3.488362 3.557679 4.787597 2.682825 3.717807 4.958017 0.985792 2.849112 3.029876 6.324587 0.000000 4.221634 4.168884 5.424488 3.258633 4.656202 5.899353 1.642373 3.453107 2.073352 7.021050 1.028582 0.000000 3.321091 3.522096 3.510131 4.652453 2.485185 1.060382 5.484870 4.245280 8.696591 2.840419 5.948935 6.878844 0.000000 3.299373 3.446124 3.109120 4.703316 2.880896 1.661649 5.771485 4.541220 8.986404 1.962444 6.340155 7.202581 1.032580 0.000000 3.381288 3.101282 4.755412 2.981239 3.539116 4.577637 1.607405 1.951656 3.287640 6.052025 1.034201 1.683700 5.484432 5.899802 0.000000 3.767009 3.628138 4.146240 5.093723 2.973102 1.655175 5.706934 4.001915 8.643804 3.432559 6.040505 6.950997 0.970721 1.627136 5.429488 0.000000 5.487622 5.317258 6.557874 4.428906 6.100488 7.336601 3.025304 4.627973 0.967432 8.185497 2.550113 1.521551 8.298546 8.548352 3.051317 8.348300 0.000000 6.063158 6.065526 7.099318 4.880809 6.609643 7.913642 3.484018 5.441185 1.538084 8.819520 3.036324 2.076305 8.912586 9.193015 3.720669 9.019365 0.967367 0.000000 3.598825 2.810522 4.919898 3.760955 3.669167 4.277918 2.895154 0.973667 4.191871 5.775336 2.539485 3.059257 4.978977 5.389204 1.510442 4.681786 4.184418 4.982890 0.000000 3.994562 3.329482 5.329810 4.306994 3.708202 4.130309 3.461309 1.545367 4.852504 6.023559 3.049426 3.697082 4.751688 5.316226 2.069939 4.353972 4.895141 5.618789 0.966906 0.000000 3.602476 3.729630 2.842946 4.936043 3.735739 2.905775 6.279593 5.237297 9.443023 0.973219 6.978128 7.726407 2.539977 1.518246 6.615200 3.060184 8.940017 9.598138 6.176115 6.303724 0.000000 4.066690 3.867158 3.380732 5.402325 4.349929 3.512839 6.668385 5.309052 9.587672 1.545233 7.319328 8.006734 3.080905 2.084864 6.865112 3.342767 9.145274 9.867682 6.264502 6.429591 0.966820 0.000000 2.029776 3.174762 2.701823 2.553327 0.966093 1.976401 3.352559 3.892189 6.972361 3.744784 3.979961 4.924284 2.958972 3.384389 4.017168 3.595187 6.372572 6.756847 4.402273 4.404837 4.193974 4.936772 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:.5575,-.6859,-.1204;.3394,.0838,1.0467;1.5567,-1.6547,.1544;-.6422,-1.392,-.455;.9326,.2215,-1.1894;2.1501,.9316,-.9616;-2.077,-.4715,-.6636;-.8189,1.5711,.9129;-5.395,.1994,.7787;3.2616,-1.0086,.7955;-2.7534,.2446,-.7044;-3.6184,-.0806,-.2527;3.087,1.3754,-.7387;3.5356,.7332,-.0661;-2.356,1.0297,-.161;2.9377,2.2283,-.2999;-4.9022,-.5498,.4158;-5.4985,-.9613,-.2252;-1.6354,2.051,.687;-1.3524,2.8112,.1608;4.0283,-.4092,.8041;4.1395,-.1428,1.7269;.9635,-.2125,-2.052; 1.5952099 0.3978557 0.3624037 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= 2.67D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017079731682 -784.017079732 1 7.814057945001e+02 -3.181845160806e+03 9.483540570400e+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. PT1220.900S Wed Jun 28 23:23:06 2023 -24.66015 -24.65570 -24.65238 -19.19591 -19.19343 -19.15686 -19.15224 -19.15220 -19.14032 -6.86896 -1.21101 -1.16983 -1.16486 -1.09721 -1.09626 -1.04371 -1.03906 -1.03755 -1.02568 -0.59935 -0.59605 -0.59036 -0.58308 -0.58166 -0.55789 -0.55652 -0.55540 -0.53540 -0.51254 -0.50830 -0.45732 -0.44897 -0.43189 -0.42854 -0.42634 -0.42344 -0.41686 -0.40607 -0.39987 -0.39567 -0.38359 -0.37571 -0.35769 -0.34961 -0.34877 -0.34121 -0.01092 0.01143 0.02355 0.02674 0.04460 0.06910 0.08355 0.09174 0.10666 0.11566 0.11749 0.12368 0.13488 0.14067 0.14626 0.14861 0.15725 0.16255 0.16673 0.17025 0.17161 0.17479 0.18617 0.19135 0.19540 0.20641 0.21378 0.21818 0.22640 0.24067 0.24190 0.24915 0.25689 0.26209 0.26653 0.27353 0.27866 0.28437 0.28587 0.29733 0.30064 0.30714 0.31403 0.32541 0.33263 0.34565 0.35340 0.36868 0.38292 0.38928 0.40815 0.41721 0.44078 0.46480 0.47152 0.47975 0.48227 0.49679 0.50456 0.51033 0.51896 0.52968 0.53628 0.54312 0.54653 0.55018 0.57532 0.57890 0.62276 0.63936 0.64441 0.65988 0.68067 0.75899 0.88677 0.90071 0.91352 0.93347 0.94090 0.94622 0.95279 0.96658 0.97576 0.99126 1.00235 1.00965 1.02219 1.02924 1.05252 1.06013 1.07306 1.08493 1.12348 1.17037 1.17824 1.19194 1.20494 1.20814 1.25963 1.26221 1.26710 1.29329 1.29697 1.31324 1.33632 1.34478 1.36008 1.36701 1.37580 1.38392 1.38651 1.40225 1.41402 1.43636 1.44126 1.44839 1.45679 1.46951 1.48188 1.49857 1.54891 1.55856 1.59442 1.60121 1.61742 1.62713 1.64941 1.65526 1.68119 1.70633 1.74720 1.76009 1.80059 1.82196 1.85572 1.87192 1.90469 1.92947 1.96029 1.97884 1.99831 2.01104 2.03958 2.04324 2.05057 2.10047 2.12846 2.15832 2.18184 2.21396 2.25002 2.27284 2.29827 2.36116 2.37024 2.39954 2.45422 2.55526 2.56423 2.59675 2.60554 2.62464 2.66066 2.67622 2.68803 2.72674 2.77308 2.78104 2.80566 2.81221 3.09873 3.10331 3.11406 3.12442 3.13703 3.15357 3.18268 3.18707 3.21737 3.25147 3.25670 3.27877 3.28073 3.28405 3.31786 3.32016 3.47139 3.48033 3.51071 3.65319 3.65418 3.70623 3.76917 3.78887 3.79217 3.81181 3.81764 3.82781 3.83346 3.83565 3.84343 3.85534 3.86521 3.88190 3.89589 3.90775 3.92106 3.94717 3.95136 4.08088 4.20585 4.23288 4.35198 4.63937 4.64883 4.94228 4.95692 4.95956 5.03517 5.09172 5.13122 5.25445 5.33478 5.35137 5.36786 5.52302 5.57751 5.59459 5.60015 5.65084 5.67933 5.75554 5.77476 6.30054 6.32655 6.36672 6.40610 6.41542 6.44757 6.49017 6.60885 6.67953 14.53659 49.82429 49.83599 49.87040 49.87962 49.89155 49.93616 66.81954 66.83670 66.84716 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 0.959106 -0.441626 -0.427047 -0.443899 -0.799109 0.566777 0.377153 0.334717 0.341346 0.331307 -0.626797 0.574314 -0.596993 0.526328 0.519434 0.368727 -0.646237 0.344267 -0.629731 0.326819 -0.630415 0.331537 0.340021 1.00000 -4.2474 8.0351 -1.4686 9.2065 15.9534 -49.2062 -54.2071 11.1604 10.4552 1.9301 45.1067 -20.0529 -25.0538 11.1604 10.4552 1.9301 -286.6035 55.2676 -3.1268 8.4495 33.0859 29.5960 26.4178 -7.9762 -5.6707 -4.1685 -663.1396 -379.4677 -202.7972 179.5375 191.0183 52.3162 -15.3014 34.6176 6.5963 -426.3514 -395.4738 -133.4554 66.8210 26.7699 -5.4489 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF80 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0170797 RMSD=1.221e-09 Dipole=2.9582324,-2.0331274,0.4848248 Quadrupole=18.3732773,0.5444903,-18.9177676,24.5550572,-3.5697064,-3.8336031 PG=C01 [X(B1F3H13O6)] 0 -0.8868858639 0.512089494 -0.2731054957 0 -0.6078341651 0.1957301743 1.077515069 0 -2.2405959915 0.9242778476 -0.3729116801 0 -0.0723808944 1.6167767655 -0.6804238223 0 -0.5956656869 -0.6619281042 -1.075464755 0 -1.4014624786 -1.8004773032 -0.7706481298 0 1.627918653 1.4661016877 -0.490877234 0 1.0806573308 -0.5560545235 1.4716750738 0 4.5205027896 2.7604793275 1.3791504012 0 -3.5883206815 -0.3057469503 0.2642304745 0 2.539774729 1.165266789 -0.2677131437 0 3.0607751122 1.9463924588 0.1522662192 0 -2.0762171934 -2.5789398179 -0.519425404 0 -2.8899611472 -2.1037509233 -0.0972427391 0 2.4180914935 0.4160233646 0.4347103534 0 -1.667710958 -3.1484856039 0.1521687424 0 3.8400991725 3.09386554 0.77762842 0 4.3188600795 3.5974497307 0.1045826208 0 2.0517671074 -0.6262301521 1.4647337071 0 2.2451017981 -1.519254594 1.1484488381 0 -4.0011892393 -1.180693239 0.369885532 0 -4.17755808 -1.2722881053 1.3160591529 0 -0.6292198796 -0.4818267154 -2.0240283347 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:-.8869,.5121,-.2731;-.6078,.1957,1.0775;-2.2406,.9243,-.3729;-.0724,1.6168,-.6804;-.5957,-.6619,-1.0755;-1.4015,-1.8005,-.7706;1.6279,1.4661,-.4909;1.0807,-.5561,1.4717;4.5205,2.7605,1.3792;-3.5883,-.3057,.2642;2.5398,1.1653,-.2677;3.0608,1.9464,.1523;-2.0762,-2.5789,-.5194;-2.89,-2.1038,-.0972;2.4181,.416,.4347;-1.6677,-3.1485,.1522;3.8401,3.0939,.7776;4.3189,3.5974,.1046;2.0518,-.6262,1.4647;2.2451,-1.5193,1.1484;-4.0012,-1.1807,.3699;-4.1776,-1.2723,1.3161;-.6292,-.4818,-2.024; 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/ CONF80 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 46 668.0775698000 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) -0.0211026120 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414966 0.000000 1.418588 2.302266 0.000000 1.431664 2.323022 2.296797 0.000000 1.451519 2.317552 2.390696 2.371156 0.000000 2.420806 2.833796 2.878651 3.667727 1.427766 0.000000 2.698482 3.012024 3.908055 1.717454 3.132823 4.463850 0.000000 2.838383 1.889853 4.077329 3.268367 3.051096 3.568966 2.870579 0.000000 6.084822 5.741843 7.221760 5.161829 6.626703 7.777765 3.679600 4.779173 0.000000 2.873210 3.129890 1.932685 4.117074 3.298126 2.843860 5.560467 4.829072 8.740584 0.000000 3.488362 3.557679 4.787597 2.682825 3.717807 4.958017 0.985792 2.849112 3.029876 6.324587 0.000000 4.221634 4.168884 5.424488 3.258633 4.656202 5.899353 1.642373 3.453107 2.073352 7.021050 1.028582 0.000000 3.321091 3.522096 3.510131 4.652453 2.485185 1.060382 5.484870 4.245280 8.696591 2.840419 5.948935 6.878844 0.000000 3.299373 3.446124 3.109120 4.703316 2.880896 1.661649 5.771485 4.541220 8.986404 1.962444 6.340155 7.202581 1.032580 0.000000 3.381288 3.101282 4.755412 2.981239 3.539116 4.577637 1.607405 1.951656 3.287640 6.052025 1.034201 1.683700 5.484432 5.899802 0.000000 3.767009 3.628138 4.146240 5.093723 2.973102 1.655175 5.706934 4.001915 8.643804 3.432559 6.040505 6.950997 0.970721 1.627136 5.429488 0.000000 5.487622 5.317258 6.557874 4.428906 6.100488 7.336601 3.025304 4.627973 0.967432 8.185497 2.550113 1.521551 8.298546 8.548352 3.051317 8.348300 0.000000 6.063158 6.065526 7.099318 4.880809 6.609643 7.913642 3.484018 5.441185 1.538084 8.819520 3.036324 2.076305 8.912586 9.193015 3.720669 9.019365 0.967367 0.000000 3.598825 2.810522 4.919898 3.760955 3.669167 4.277918 2.895154 0.973667 4.191871 5.775336 2.539485 3.059257 4.978977 5.389204 1.510442 4.681786 4.184418 4.982890 0.000000 3.994562 3.329482 5.329810 4.306994 3.708202 4.130309 3.461309 1.545367 4.852504 6.023559 3.049426 3.697082 4.751688 5.316226 2.069939 4.353972 4.895141 5.618789 0.966906 0.000000 3.602476 3.729630 2.842946 4.936043 3.735739 2.905775 6.279593 5.237297 9.443023 0.973219 6.978128 7.726407 2.539977 1.518246 6.615200 3.060184 8.940017 9.598138 6.176115 6.303724 0.000000 4.066690 3.867158 3.380732 5.402325 4.349929 3.512839 6.668385 5.309052 9.587672 1.545233 7.319328 8.006734 3.080905 2.084864 6.865112 3.342767 9.145274 9.867682 6.264502 6.429591 0.966820 0.000000 2.029776 3.174762 2.701823 2.553327 0.966093 1.976401 3.352559 3.892189 6.972361 3.744784 3.979961 4.924284 2.958972 3.384389 4.017168 3.595187 6.372572 6.756847 4.402273 4.404837 4.193974 4.936772 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:.5575,-.6859,-.1204;.3394,.0838,1.0467;1.5567,-1.6547,.1544;-.6422,-1.392,-.455;.9326,.2215,-1.1894;2.1501,.9316,-.9616;-2.077,-.4715,-.6636;-.8189,1.5711,.9129;-5.395,.1994,.7787;3.2616,-1.0086,.7955;-2.7534,.2446,-.7044;-3.6184,-.0806,-.2527;3.087,1.3754,-.7387;3.5356,.7332,-.0661;-2.356,1.0297,-.161;2.9377,2.2283,-.2999;-4.9022,-.5498,.4158;-5.4985,-.9613,-.2252;-1.6354,2.051,.687;-1.3524,2.8112,.1608;4.0283,-.4092,.8041;4.1395,-.1428,1.7269;.9635,-.2125,-2.052; 1.5952099 0.3978557 0.3624037 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= 4.77D-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= 548 548 548 548 548 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022000831477 -784.055667524277 -0.033666692800 -784.055816396331 -0.000148872054 -784.055968286448 -0.000151890117 -784.055975849111 -0.000007562663 -784.055976666955 -0.000000817844 -784.055976687348 -0.000000020394 -784.055976695718 -0.000000008369 -784.055976695732 -0.000000000014 -784.055976696 9 7.812945179895e+02 -3.182051762911e+03 9.486330386915e+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. PT2169.200S Wed Jun 28 23:27:38 2023 -24.65834 -24.65368 -24.65060 -19.19531 -19.19280 -19.15655 -19.15191 -19.15188 -19.13843 -6.85881 -1.20733 -1.16685 -1.16193 -1.09600 -1.09513 -1.04263 -1.03780 -1.03632 -1.02301 -0.59740 -0.59460 -0.58846 -0.58125 -0.58004 -0.55615 -0.55516 -0.55420 -0.53264 -0.50974 -0.50534 -0.45644 -0.44843 -0.43086 -0.42772 -0.42598 -0.42316 -0.41637 -0.40582 -0.39922 -0.39510 -0.38275 -0.37469 -0.35797 -0.34975 -0.34890 -0.34060 -0.01136 0.01072 0.02280 0.02587 0.04333 0.06755 0.08184 0.08678 0.10442 0.11337 0.11500 0.11949 0.13295 0.13885 0.14418 0.14519 0.15482 0.15809 0.16419 0.16903 0.16930 0.17238 0.18055 0.18735 0.19201 0.20214 0.20610 0.21539 0.22433 0.22616 0.23645 0.24203 0.24996 0.25555 0.26015 0.26423 0.26953 0.27241 0.27989 0.28774 0.29332 0.30160 0.30306 0.30817 0.31281 0.33562 0.34713 0.35855 0.36625 0.37839 0.39105 0.39487 0.40831 0.41446 0.42889 0.43723 0.45576 0.46388 0.47054 0.48447 0.49016 0.49723 0.50298 0.50964 0.51603 0.51708 0.52599 0.52842 0.54558 0.55998 0.57889 0.59332 0.60396 0.61030 0.61734 0.62726 0.63233 0.64705 0.66008 0.67365 0.68418 0.69548 0.70319 0.72029 0.73061 0.73726 0.76189 0.76731 0.77420 0.79370 0.80585 0.80852 0.82125 0.82343 0.83824 0.84825 0.86002 0.86964 0.88939 0.89686 0.90358 0.91911 0.93253 0.93648 0.96010 0.96223 0.98130 0.98629 0.99241 1.00076 1.00669 1.01020 1.01536 1.02119 1.03928 1.04961 1.06440 1.06619 1.07406 1.10969 1.12142 1.12736 1.13423 1.13776 1.14694 1.16738 1.17205 1.18076 1.18821 1.19473 1.20314 1.21131 1.21639 1.23140 1.23580 1.24494 1.26116 1.26832 1.27823 1.28590 1.29687 1.31136 1.32009 1.32096 1.32657 1.34638 1.35202 1.36096 1.37677 1.39287 1.41106 1.41902 1.42057 1.44178 1.45247 1.46339 1.47006 1.47977 1.49595 1.50990 1.52020 1.53359 1.54083 1.54991 1.55642 1.56955 1.59391 1.60350 1.61403 1.61950 1.62697 1.63886 1.64581 1.65825 1.67096 1.69057 1.70490 1.72373 1.73873 1.76823 1.77236 1.79544 1.80349 1.82247 1.85091 1.88734 1.89468 1.93337 1.94692 1.96401 1.99549 2.02381 2.06881 2.09678 2.16163 2.18544 2.19822 2.24008 2.24354 2.27057 2.27679 2.31960 2.35681 2.42702 2.50658 2.57737 2.58355 2.65808 2.66866 2.69000 2.69665 2.72944 2.75235 2.76479 2.77823 2.78413 2.81304 2.82278 2.85966 2.90494 2.93100 2.95268 2.97068 3.00596 3.04092 3.11513 3.11772 3.13560 3.15737 3.17107 3.20665 3.21229 3.24367 3.26767 3.28492 3.29093 3.31550 3.32594 3.33912 3.36851 3.37410 3.37715 3.38572 3.40389 3.43359 3.44345 3.45402 3.46309 3.48386 3.48839 3.50238 3.52298 3.54712 3.57593 3.62404 3.65639 3.69867 3.71033 3.74656 3.83355 3.86644 3.89119 3.90322 3.95204 3.97804 4.01228 4.02152 4.02486 4.05281 4.06333 4.09931 4.13453 4.14301 4.16502 4.18110 4.20792 4.21610 4.29112 4.29425 4.30718 4.33351 4.36274 4.40890 4.53317 4.54310 4.58930 4.59466 4.64445 4.65397 4.66980 4.69245 4.70313 4.72282 4.72890 4.73794 4.74127 4.75229 4.76622 4.77008 4.82899 4.83808 4.86839 4.87897 4.88862 4.90106 4.91970 4.93523 4.94620 4.96259 4.97561 5.01189 5.02674 5.05686 5.07206 5.09224 5.10646 5.11173 5.12139 5.13027 5.14407 5.14884 5.16472 5.17854 5.18503 5.21738 5.23146 5.24208 5.27402 5.28046 5.29598 5.30837 5.33009 5.36329 5.38509 5.39634 5.40482 5.41079 5.42489 5.44323 5.47453 5.47705 5.50807 5.53562 5.57290 5.58153 5.58512 5.60515 5.60883 5.63557 5.64265 5.66228 5.68019 5.71677 5.72534 5.73909 5.74172 5.77581 5.78581 5.82562 5.88841 5.89856 5.93882 6.07700 6.42134 6.47831 6.50150 6.51270 6.54903 6.62705 6.64772 6.64918 6.65455 6.65810 6.66825 6.69567 6.70788 6.71158 6.73054 6.75492 6.78289 6.81355 6.83511 6.85882 6.87752 6.92240 6.93216 6.96668 6.97256 6.97889 7.00237 7.00645 7.03434 7.06048 7.06790 7.10682 7.13316 7.14306 7.22546 7.33713 7.36168 7.38779 7.43290 7.44666 7.65250 8.05790 8.06490 14.35703 14.36454 14.37441 14.37697 14.38306 14.38931 14.39182 14.39726 14.40369 14.41006 14.41790 14.42059 14.43991 14.44378 14.46586 14.47230 14.49749 14.52870 14.64171 14.65999 14.66254 14.66749 14.81053 14.82433 14.90852 14.92534 14.96732 15.04244 15.04734 15.04921 16.02992 19.34532 19.35245 19.35919 19.37305 19.38402 19.39388 19.40484 19.42825 19.44479 19.45724 19.52175 19.57908 19.60820 19.62003 19.64040 49.93667 49.96096 49.99428 50.02545 50.02892 50.16196 66.98000 67.05138 67.06623 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 1.366934 -0.460351 -0.576817 -0.492802 -1.035239 0.730106 0.418581 0.381735 0.309329 0.374231 -0.777693 0.666401 -0.698389 0.640218 0.660630 0.306166 -0.631075 0.312077 -0.698279 0.294808 -0.679544 0.293243 0.295730 1.00000 -4.1806 7.9231 -1.4752 9.0791 16.6620 -48.7550 -53.8238 11.0600 9.8551 1.8789 45.3009 -20.1161 -25.1848 11.0600 9.8551 1.8789 -277.2773 54.5159 -3.2115 7.8000 32.6169 28.9620 25.4898 -7.5736 -5.5954 -4.4150 -659.6834 -378.0197 -202.1427 178.7630 182.5789 51.3898 -15.0131 33.2763 6.6175 -422.2352 -392.2612 -132.7004 65.2968 24.7497 -5.0052 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF80water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0559767 RMSD=7.787e-09 Dipole=2.9166208,-2.0084,0.4676325 Quadrupole=18.3697444,0.5778838,-18.9476282,24.6212896,-3.1717293,-3.5916528 PG=C01 [X(B1F3H13O6)] 0 -0.8868858639 0.512089494 -0.2731054957 0 -0.6078341651 0.1957301743 1.077515069 0 -2.2405959915 0.9242778476 -0.3729116801 0 -0.0723808944 1.6167767655 -0.6804238223 0 -0.5956656869 -0.6619281042 -1.075464755 0 -1.4014624786 -1.8004773032 -0.7706481298 0 1.627918653 1.4661016877 -0.490877234 0 1.0806573308 -0.5560545235 1.4716750738 0 4.5205027896 2.7604793275 1.3791504012 0 -3.5883206815 -0.3057469503 0.2642304745 0 2.539774729 1.165266789 -0.2677131437 0 3.0607751122 1.9463924588 0.1522662192 0 -2.0762171934 -2.5789398179 -0.519425404 0 -2.8899611472 -2.1037509233 -0.0972427391 0 2.4180914935 0.4160233646 0.4347103534 0 -1.667710958 -3.1484856039 0.1521687424 0 3.8400991725 3.09386554 0.77762842 0 4.3188600795 3.5974497307 0.1045826208 0 2.0517671074 -0.6262301521 1.4647337071 0 2.2451017981 -1.519254594 1.1484488381 0 -4.0011892393 -1.180693239 0.369885532 0 -4.17755808 -1.2722881053 1.3160591529 0 -0.6292198796 -0.4818267154 -2.0240283347