Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF17 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9457,.8111,1.7745;1.415,-.1196,1.7665;1.3386,1.4001,1.0126;2.1256,-1.7493,.8406;1.4957,.1413,-1.9519;.537,.0679,-1.8296;-1.4818,.5237,.9506;-.0232,.6642,1.5105;1.6238,.249,-2.9007;-2.0967,.5233,1.6927;2.0534,-1.4345,1.7813;1.4247,-2.036,2.1969;-.9004,3.0842,-.4583;-1.2351,2.3203,.0367;-1.0955,2.8681,-1.376;1.7081,2.2403,-.1546;1.7709,1.572,-.8678;.8386,2.6717,-.3174;2.2095,-2.2375,-.7514;2.014,-1.4155,-1.2457;1.4171,-2.7734,-.861;-1.7421,-.5555,-.0021;-1.2675,-.1272,-1.2664;-1.0649,-1.7329,.3452;-3.1102,-.8244,-.0945; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071843/Gau-8532.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071843/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF17 #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 7H2O-BF3/ CONF17 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 20 23 8 10 22 12 14 15 18 17 18 20 21 23 24 25 1.0424 1.04 1.015 1.4617 1.4849 0.9946 1.6673 0.9693 0.9634 1.8161 1.7863 1.9005 1.5686 0.9638 1.4629 0.9643 0.9698 0.9627 1.7929 0.9793 0.9842 0.979 0.9629 1.4167 1.4021 1.3973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 6 6 6 9 9 17 8 8 10 2 2 4 14 14 15 3 3 17 5 4 4 20 7 7 7 23 23 24 6 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 22 22 22 22 22 22 23 3 8 8 9 17 20 17 20 20 10 22 22 4 12 12 15 18 18 17 18 18 16 20 21 21 23 24 25 24 25 25 22 109.2699 107.3657 104.6006 105.3186 97.7115 99.8472 118.6667 116.6304 113.9927 108.5655 117.6451 112.8072 107.8714 106.3058 104.9219 103.8713 96.5103 102.6947 101.6706 99.1012 103.6032 164.2788 103.0702 103.3093 104.2086 107.3713 111.8541 111.055 108.2443 109.099 109.1299 127.8522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 11 5 1 13 5 1 1 11 5 1 13 5 2 3 4 6 8 18 20 2 3 4 6 8 18 20 11 16 19 23 7 16 19 11 16 19 23 7 16 19 5 14 3 1 5 6 1 5 14 3 1 5 6 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.0576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.3313 178.2885 170.5268 174.8124 171.6449 172.5173 180.8048 182.301 180.9655 183.6357 184.0175 191.1937 176.2241 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 9 17 20 2 2 12 12 6 9 20 8 8 8 10 10 10 14 14 15 15 3 18 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 11 11 11 11 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 19 19 23 23 23 19 19 19 19 17 17 17 22 22 22 22 22 22 16 16 16 16 17 17 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 4 21 4 21 4 21 22 22 22 20 21 20 21 16 16 16 23 24 25 23 24 25 3 17 3 17 5 5 6 6 6 101.6421 -29.7647 -143.6217 84.9714 -43.3702 -155.4063 69.7426 -42.2936 38.7611 143.9491 -74.4236 30.7644 -80.0981 25.7058 167.3751 -86.821 21.6009 127.4047 167.0892 -69.5186 45.1978 13.4645 -94.5812 126.0728 18.0271 29.9169 142.1189 -74.5117 -79.1911 39.4223 161.6132 153.2075 -88.1791 34.0118 -20.9099 81.2563 -125.5739 -23.4077 38.052 -64.4318 71.835 -49.0823 -167.7219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 813.6184470612 25 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= 326 RedAO= T EigKep= 1.47D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 34 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00202 0.00253 0.00345 0.00395 0.00514 0.00641 0.01090 0.01299 0.01586 0.01693 0.02162 0.02475 0.02619 0.02705 0.02915 0.03323 0.03643 0.03800 0.04226 0.04444 0.04602 0.05166 0.05292 0.05812 0.06189 0.06566 0.06739 0.06883 0.07113 0.07349 0.07753 0.08108 0.08418 0.09029 0.09319 0.09875 0.10031 0.10466 0.10848 0.11324 0.11824 0.11972 0.13262 0.14387 0.16310 0.17232 0.17718 0.18739 0.20493 0.29568 0.37553 0.39025 0.40932 0.42622 0.44372 0.46000 0.47275 0.50487 0.50758 0.51370 0.52508 0.53307 0.54616 0.54698 0.54776 0.54918 0.58571 0.94676 -4.22054587e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 1.94838 1.94690 1.91876 2.86601 2.90274 1.87322 3.25589 1.84299 1.82515 3.43960 3.38145 3.39794 2.98921 1.82410 2.75951 1.82590 1.84970 1.82437 3.43208 1.85431 1.86000 1.85657 1.82491 2.70560 2.67432 2.66500 1.90271 1.89122 1.82559 1.84678 1.70788 1.79384 2.06549 2.01420 1.97628 1.91685 2.01688 1.95559 1.87410 1.90576 1.84179 1.82781 1.68572 1.90640 1.76359 1.70219 1.81475 2.88195 1.81295 1.86181 1.82960 1.88109 1.94856 1.94078 1.88202 1.90199 1.90779 2.17795 3.14408 2.98113 3.08008 2.98453 3.05308 3.02302 3.03364 3.12271 3.18112 3.11479 3.15452 3.23258 3.40252 3.13734 1.71282 -0.55495 -2.56527 1.45015 -0.79242 -2.78525 1.18763 -0.80521 0.72798 2.56105 -1.26215 0.57092 -1.34247 0.58822 2.93010 -1.42240 0.46420 2.39489 2.85500 -1.29004 0.70850 0.15985 -1.76509 2.19270 0.26776 0.60181 2.56994 -1.27600 -1.42966 0.63407 2.76992 2.64008 -1.57937 0.55648 -0.51124 1.24742 -2.36695 -0.60829 0.59829 -1.15975 1.36912 -0.73690 -2.80597 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 0.00005 0.00024 0.00030 -0.00022 -0.00005 0.00032 0.00003 -0.00000 0.00093 0.00068 -0.00185 -0.00115 0.00004 0.00018 -0.00000 -0.00001 0.00001 -0.00035 -0.00005 0.00002 -0.00005 -0.00001 0.00016 -0.00018 -0.00017 0.00006 -0.00007 0.00030 0.00002 -0.00165 -0.00362 -0.00002 0.00137 0.00221 -0.00016 -0.00015 -0.00027 0.00028 0.00047 -0.00000 -0.00001 0.00075 0.00043 -0.00016 -0.00035 0.00037 -0.00046 -0.00016 0.00135 0.00012 -0.00047 0.00015 0.00008 0.00023 -0.00006 0.00007 0.00582 0.00010 0.00024 0.00029 -0.00021 0.00062 0.00215 -0.00110 0.00033 -0.00000 -0.00038 0.00093 -0.00062 0.00045 0.00038 -0.00199 -0.00107 -0.00163 -0.00071 -0.00223 -0.00256 -0.00189 -0.00222 -0.00230 -0.00199 -0.00242 -0.00211 -0.00164 -0.00037 -0.00003 0.00124 -0.00460 -0.00333 0.00071 0.00007 0.00138 0.00389 0.00330 0.00472 0.00413 -0.00588 -0.00692 -0.00161 0.00595 0.00602 0.00627 0.00654 0.00662 0.00687 0.00140 0.00113 0.00084 0.00057 0.00510 0.00543 -0.00155 -0.00159 -0.00177 0.00005 -0.00006 -0.00025 0.00004 0.00026 0.00008 -0.00045 -0.00003 0.00001 -0.00115 -0.00065 0.00199 0.00126 -0.00004 -0.00011 0.00001 0.00003 0.00001 0.00071 0.00007 -0.00003 0.00007 0.00002 -0.00016 0.00021 0.00018 -0.00012 0.00007 -0.00028 0.00001 0.00219 0.00408 -0.00006 -0.00157 -0.00265 0.00033 0.00026 0.00024 -0.00031 -0.00043 0.00001 -0.00003 -0.00088 -0.00125 0.00023 0.00047 -0.00042 0.00039 0.00021 -0.00126 -0.00012 0.00048 -0.00019 -0.00010 -0.00022 0.00009 -0.00005 -0.00603 -0.00020 -0.00021 -0.00034 -0.00027 -0.00065 -0.00259 0.00126 -0.00040 0.00004 0.00019 -0.00084 0.00066 -0.00047 -0.00024 0.00228 0.00112 0.00185 0.00070 0.00225 0.00256 0.00187 0.00218 0.00247 0.00215 0.00262 0.00229 0.00163 0.00052 -0.00026 -0.00136 0.00529 0.00418 -0.00073 0.00010 -0.00153 -0.00436 -0.00385 -0.00511 -0.00459 0.00535 0.00675 0.00043 -0.00635 -0.00644 -0.00671 -0.00725 -0.00734 -0.00761 -0.00124 -0.00087 -0.00041 -0.00004 -0.00437 -0.00483 0.00163 0.00171 0.00185 -0.00007 -0.00001 -0.00002 0.00034 0.00004 0.00003 -0.00013 0.00000 0.00001 -0.00021 0.00003 0.00014 0.00011 -0.00000 0.00007 0.00001 0.00002 0.00002 0.00035 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00006 -0.00001 0.00002 0.00003 0.00053 0.00046 -0.00007 -0.00019 -0.00044 0.00016 0.00011 -0.00002 -0.00003 0.00004 0.00001 -0.00004 -0.00013 -0.00082 0.00007 0.00013 -0.00004 -0.00007 0.00005 0.00008 -0.00000 0.00001 -0.00005 -0.00002 0.00001 0.00003 0.00001 -0.00021 -0.00011 0.00003 -0.00005 -0.00048 -0.00003 -0.00044 0.00016 -0.00007 0.00003 -0.00020 0.00009 0.00004 -0.00002 0.00014 0.00029 0.00006 0.00023 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00017 0.00016 0.00019 0.00018 -0.00002 0.00015 -0.00030 -0.00012 0.00069 0.00086 -0.00003 0.00017 -0.00015 -0.00047 -0.00054 -0.00039 -0.00046 -0.00053 -0.00018 -0.00118 -0.00041 -0.00041 -0.00044 -0.00071 -0.00071 -0.00074 0.00016 0.00026 0.00043 0.00053 0.00074 0.00059 0.00008 0.00012 0.00008 1.94830 1.94690 1.91874 2.86635 2.90278 1.87325 3.25575 1.84300 1.82515 3.43939 3.38148 3.39808 2.98932 1.82410 2.75958 1.82591 1.84973 1.82439 3.43243 1.85434 1.85998 1.85659 1.82492 2.70560 2.67436 2.66501 1.90265 1.89121 1.82561 1.84681 1.70841 1.79430 2.06542 2.01401 1.97584 1.91701 2.01699 1.95556 1.87407 1.90579 1.84180 1.82776 1.68560 1.90558 1.76366 1.70232 1.81471 2.88188 1.81300 1.86190 1.82960 1.88110 1.94852 1.94076 1.88203 1.90202 1.90781 2.17774 3.14398 2.98116 3.08002 2.98406 3.05304 3.02258 3.03380 3.12264 3.18115 3.11460 3.15461 3.23262 3.40249 3.13748 1.71311 -0.55489 -2.56505 1.45014 -0.79240 -2.78525 1.18761 -0.80524 0.72815 2.56121 -1.26196 0.57111 -1.34248 0.58838 2.92980 -1.42252 0.46489 2.39575 2.85497 -1.28987 0.70835 0.15938 -1.76564 2.19232 0.26730 0.60129 2.56976 -1.27719 -1.43007 0.63366 2.76948 2.63937 -1.58008 0.55574 -0.51108 1.24769 -2.36652 -0.60776 0.59903 -1.15916 1.36920 -0.73678 -2.80589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001793 0.000450 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.109407e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 20 23 8 10 22 12 14 15 18 17 18 20 21 23 24 25 1.031 1.0303 1.0154 1.5166 1.5361 0.9913 1.7229 0.9753 0.9658 1.8202 1.7894 1.7981 1.5818 0.9653 1.4603 0.9662 0.9788 0.9654 1.8162 0.9813 0.9843 0.9825 0.9657 1.4317 1.4152 1.4103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 6 6 6 9 9 17 8 8 10 2 2 4 14 14 15 3 3 17 5 4 4 20 7 7 7 23 23 24 6 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 22 22 22 22 22 22 23 3 8 8 9 17 20 17 20 20 10 22 22 4 12 12 15 18 18 17 18 18 16 20 21 21 23 24 25 24 25 25 22 109.017 108.3589 104.5987 105.8126 97.8544 102.7796 118.3439 115.4052 113.2324 109.8273 115.5588 112.0469 107.378 109.1919 105.5267 104.7255 96.5848 109.2289 101.0463 97.5283 103.9774 165.1237 103.8743 106.674 104.8286 107.7783 111.6445 111.1983 107.8318 108.9759 109.3086 124.7874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 11 5 1 13 5 1 1 11 5 1 13 2 3 4 6 8 18 20 2 3 4 6 8 18 11 16 19 23 7 16 19 11 16 19 23 7 16 5 14 3 1 5 6 1 5 14 3 1 5 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.1427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.8064 176.4754 171.0012 174.9284 173.2064 173.815 178.9182 182.2646 178.4644 180.7405 185.2132 194.9499 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 9 17 20 2 2 12 12 6 9 20 8 8 8 10 10 10 14 14 15 15 3 18 7 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 11 11 11 11 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 22 22 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 19 19 23 23 23 19 19 19 19 17 17 17 22 22 22 22 22 22 16 16 16 16 17 17 23 23 10 22 10 22 4 12 4 12 17 18 17 18 4 21 4 21 4 21 22 22 22 20 21 20 21 16 16 16 23 24 25 23 24 25 3 17 3 17 5 5 6 6 98.1374 -31.7961 -146.9792 83.0873 -45.4022 -159.5832 68.046 -46.135 41.71 146.7375 -72.3159 32.7115 -76.9176 33.7028 167.8822 -81.4974 26.5966 137.217 163.5794 -73.9139 40.5941 9.159 -101.1323 125.6326 15.3413 34.4814 147.2467 -73.1095 -81.9137 36.3296 158.7049 151.2655 -90.4912 31.884 -29.292 71.472 -135.6165 -34.8524 34.2797 -66.4488 78.4451 -42.2212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0265158937 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9458,.8111,1.7745;1.415,-.1196,1.7665;1.3386,1.4001,1.0126;2.1256,-1.7493,.8406;1.4958,.1413,-1.9519;.537,.0679,-1.8296;-1.4818,.5237,.9506;-.0232,.6642,1.5105;1.6238,.249,-2.9007;-2.0967,.5233,1.6927;2.0534,-1.4345,1.7813;1.4247,-2.036,2.1969;-.9004,3.0842,-.4583;-1.2351,2.3203,.0367;-1.0955,2.8681,-1.376;1.7081,2.2403,-.1546;1.7709,1.572,-.8678;.8386,2.6717,-.3174;2.2095,-2.2375,-.7514;2.014,-1.4154,-1.2457;1.4171,-2.7734,-.861;-1.7421,-.5555,-.0021;-1.2675,-.1272,-1.2664;-1.0649,-1.7329,.3452;-3.1102,-.8244,-.0945; 0.000000 1.042401 0.000000 1.040011 1.698167 0.000000 2.969813 2.004478 3.250733 0.000000 3.825855 3.728468 3.224501 3.430659 0.000000 3.702542 3.706496 3.239621 3.599419 0.969273 0.000000 2.579598 3.077503 2.954016 4.265203 4.175702 3.465956 0.000000 1.014988 1.657823 1.626043 3.300139 3.816961 3.438876 1.568639 0.000000 4.757433 4.686441 4.089035 4.271155 0.963441 1.536595 4.955054 4.726955 0.000000 3.057121 3.570832 3.610035 4.870190 5.131790 4.421647 0.963812 2.086214 5.917536 0.000000 2.503924 1.461686 3.022650 0.994562 4.090348 4.194636 4.125787 2.964778 4.993993 4.589563 0.000000 2.917911 1.964145 3.635486 1.553363 4.685993 4.628937 4.068580 3.139848 5.589879 4.382325 0.964296 0.000000 3.682478 4.536070 3.164348 5.848688 4.078436 3.611841 2.979784 3.240759 4.513967 3.551934 5.844624 6.218806 0.000000 3.170774 3.996119 2.902279 5.338781 4.020004 3.420109 2.030709 2.526615 4.592622 2.591136 5.287393 5.542478 0.969846 0.000000 4.280551 5.010449 3.712817 6.050571 3.805521 3.272996 3.325398 3.786692 4.071776 3.989672 6.196467 6.570207 0.962736 1.521563 0.000000 2.518912 3.057084 1.484857 4.132929 2.771475 2.982676 3.787280 2.873038 3.393146 4.564786 4.167786 4.888404 2.758485 2.950572 3.121906 0.000000 2.870759 3.150871 1.937055 3.751754 1.816055 2.170241 3.871059 3.114376 2.430010 4.755429 4.017025 4.746604 3.096827 3.227076 3.186555 0.979323 0.000000 2.801612 3.530780 1.906778 4.747854 3.083205 3.026119 3.406723 2.848552 3.627571 4.155985 4.768705 5.369140 1.792883 2.132917 2.213576 0.984212 1.543094 0.000000 4.155887 3.384754 4.135476 1.667318 2.758567 3.045447 4.913962 4.303626 3.338517 5.669191 2.661525 3.057585 6.170838 5.767220 6.114027 4.545123 3.836515 5.115462 0.000000 3.901284 3.333350 3.671911 2.115802 1.786286 2.173136 4.561155 4.008928 2.379462 5.412086 3.027288 3.547339 5.418581 5.114396 5.294800 3.827293 3.021095 4.352884 0.978982 0.000000 4.473977 3.734443 4.575373 2.108625 3.113195 3.128200 4.749318 4.417592 3.652177 5.453104 3.029709 3.145496 6.312299 5.812569 6.197205 5.071534 4.359833 5.502621 0.962899 1.532430 0.000000 3.499795 3.644932 3.787401 4.134611 3.843331 2.987125 1.462884 2.594252 4.514260 2.040109 4.284780 4.129971 3.763504 2.920378 3.745215 4.443383 4.197237 4.144161 4.359648 4.048989 3.954427 0.000000 3.876319 4.049006 3.783907 4.310909 2.859678 1.900451 2.320464 3.144154 3.342494 3.141211 4.693153 4.783915 3.331874 2.773000 3.002319 3.961766 3.504023 3.629079 4.099819 3.525340 3.791254 1.416689 0.000000 3.543671 3.282155 4.004676 3.228760 3.917420 3.246329 2.373347 2.861633 4.657549 2.823347 3.446014 3.117468 4.886483 4.068527 4.912546 4.870874 4.520550 4.843829 3.489803 3.480047 2.949119 1.402057 2.283956 0.000000 4.755909 4.943431 5.095619 5.398511 5.059413 4.136337 2.358233 3.784330 5.606959 2.457163 5.527540 5.223412 4.504742 3.663623 4.397267 5.710697 5.492334 5.278759 5.543319 5.285061 4.988245 1.397313 2.292361 2.280853 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6873,.8674,-1.8514;-1.4711,.195,-1.7098;-.7784,1.649,-1.1714;-2.6814,-.9147,-.56;-1.2043,.9135,1.9391;-.3541,.465,1.8141;1.5012,-.2245,-1.0311;.1699,.3942,-1.5839;-1.2199,1.1755,2.8661;2.0207,-.5494,-1.7751;-2.5575,-.7673,-1.5358;-2.2305,-1.6089,-1.8744;2.0212,2.5135,.0234;2.0102,1.626,-.3674;2.18,2.3517,.9591;-.7269,2.7008,-.1246;-.9901,2.1986,.6739;.2497,2.7833,-.0347;-2.8388,-1.1379,1.0848;-2.316,-.3998,1.4594;-2.3014,-1.9185,1.255;1.3973,-1.1978,.0561;1.2028,-.4715,1.2568;.305,-2.0595,-.1175;2.566,-1.9559,.1645; 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0.000000 1.031036 0.000000 1.030258 1.678309 0.000000 2.998470 2.044704 3.261222 0.000000 3.840331 3.768309 3.246004 3.503196 0.000000 3.725198 3.758171 3.271979 3.706369 0.975270 0.000000 2.592217 3.107609 2.953849 4.362196 4.135365 3.423741 0.000000 1.015364 1.659356 1.618555 3.350319 3.804966 3.434100 1.581824 0.000000 4.776355 4.726687 4.116615 4.334487 0.965826 1.548326 4.922712 4.723020 0.000000 3.087872 3.602748 3.632306 4.953136 5.090155 4.371485 0.965272 2.114170 5.881932 0.000000 2.547553 1.516628 3.038694 0.991266 4.157683 4.292781 4.240119 3.034054 5.053639 4.698244 0.000000 3.011585 2.048709 3.700315 1.558517 4.790893 4.778644 4.283416 3.284372 5.687620 4.585318 0.966226 0.000000 3.572947 4.453298 3.112523 5.879501 4.169168 3.698534 2.827843 3.115441 4.656365 3.393259 5.843095 6.281016 0.000000 3.066386 3.895583 2.849271 5.315884 4.004004 3.400005 1.857555 2.396723 4.615918 2.442779 5.255200 5.580940 0.978822 0.000000 4.321736 5.110415 3.812816 6.308880 4.117230 3.574409 3.256770 3.797924 4.432352 3.867166 6.403250 6.836205 0.965415 1.539649 0.000000 2.557914 3.094312 1.536064 4.179879 2.779967 3.002678 3.783218 2.895350 3.400026 4.590742 4.223707 4.993484 2.774829 2.958409 3.260895 0.000000 2.898680 3.192216 1.974831 3.809767 1.820159 2.179289 3.840491 3.116024 2.432081 4.745292 4.080295 4.852419 3.142123 3.215246 3.399692 0.981259 0.000000 2.806347 3.540128 1.929882 4.798406 3.105372 3.053494 3.375448 2.842764 3.661347 4.152364 4.818864 5.479202 1.816177 2.159700 2.320655 0.984269 1.548620 0.000000 4.189207 3.442069 4.135054 1.722941 2.768145 3.120851 5.013709 4.357593 3.327442 5.759100 2.712816 3.143928 6.241294 5.765056 6.427531 4.536539 3.828065 5.133823 0.000000 3.914268 3.374113 3.669000 2.178427 1.789389 2.219261 4.584675 4.018291 2.370152 5.425221 3.080635 3.628998 5.478034 5.084489 5.593095 3.820697 3.014032 4.363864 0.982456 0.000000 4.623966 3.889594 4.689587 2.203611 3.170446 3.280426 5.001728 4.605635 3.668941 5.687842 3.143935 3.308738 6.521878 5.951489 6.641233 5.168659 4.438918 5.640680 0.965700 1.543834 0.000000 3.479053 3.651119 3.743800 4.212689 3.727768 2.867176 1.460270 2.574432 4.406952 2.030354 4.379940 4.340395 3.666217 2.778782 3.760880 4.382544 4.102056 4.074309 4.439172 4.026131 4.192366 0.000000 3.893699 4.108003 3.773278 4.456251 2.765535 1.798111 2.336455 3.162859 3.246930 3.147210 4.839733 5.036398 3.302119 2.692107 3.108615 3.895848 3.408797 3.557372 4.233138 3.563166 4.078376 1.431744 0.000000 3.469811 3.228792 3.893783 3.225371 3.724372 3.067071 2.379000 2.800520 4.474202 2.836906 3.476979 3.281226 4.767531 3.902082 4.953960 4.752667 4.364038 4.729144 3.490022 3.360823 3.106112 1.415191 2.300781 0.000000 4.750473 4.947362 5.080674 5.454581 4.950929 4.022760 2.368656 3.781305 5.502679 2.443823 5.604644 5.405594 4.459685 3.588338 4.407323 5.686371 5.425459 5.253545 5.606484 5.249717 5.191390 1.410258 2.313405 2.304653 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6067,1,-1.7993;-1.4347,.3902,-1.7241;-.6603,1.7297,-1.0739;-2.8017,-.6946,-.6587;-1.0837,.7956,2.0058;-.2568,.3046,1.8437;1.5231,-.2592,-1.0261;.2147,.4557,-1.5545;-1.094,.9885,2.9522;2.0245,-.6158,-1.7699;-2.6694,-.484,-1.6183;-2.496,-1.332,-2.0477;2.2211,2.2989,-.0436;2.0807,1.3885,-.3746;2.6104,2.1842,.8324;-.5176,2.7256,.0868;-.7892,2.1682,.8473;.4655,2.7291,.1337;-2.9948,-.9551,1.0334;-2.3398,-.3471,1.4416;-2.6579,-1.8412,1.2176;1.3176,-1.2536,.0233;1.213,-.5579,1.2703;.1172,-1.9774,-.1711;2.4,-2.1552,.0906; 0.7066163 0.5851185 0.4728312 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.49D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -6.19645554e-01 5.01114119e-01 6.73659088e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000953227 0.000952882 0.000308475 -0.001176770 0.002457227 0.000029974 -0.000647446 -0.001724180 0.001957514 0.000395383 -0.000143694 -0.000087280 0.002045757 0.000164193 0.001483330 -0.005040315 -0.000478643 0.001234854 0.000663345 0.003645785 0.000238799 -0.000407896 -0.000269833 -0.000561627 0.001068024 0.000350552 -0.002566266 -0.001097658 -0.001036007 0.000177291 0.002169864 -0.001178351 0.000868240 -0.001033933 -0.001663221 0.001728840 0.001382731 0.002863989 0.001033193 -0.001355803 -0.005104396 0.003105197 -0.000905856 0.000119036 -0.003450757 0.001539190 0.002234247 -0.000735397 0.000608484 -0.001227059 -0.001279916 -0.000593375 0.000876649 -0.000073867 0.002554310 -0.000805948 0.000212527 -0.000271136 0.002566195 -0.001587214 -0.002283332 -0.002645032 -0.000567392 0.001735522 0.006938121 0.004316887 0.004744369 0.002368024 -0.007946756 0.005003721 -0.007540466 0.002687249 -0.010050407 -0.001720071 -0.000525900 0.010050407 0.002697748 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.075110904606 -860.075143751783 -0.000032847176 -860.075143786218 -0.000000034436 -860.075144091990 -0.000000305772 -860.075144094209 -0.000000002219 -860.075144094698 -0.000000000489 -860.075144094751 -0.000000000054 -860.075144095 7 8.572714254091e+02 -3.663501435889e+03 1.133938013143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT15081.500S Tue Apr 25 04:58:50 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.739644 0.544118 0.479814 0.444121 -0.661708 0.327661 -0.884390 0.500796 0.348796 0.347935 -0.735034 0.314244 -0.643772 0.361644 0.300655 -0.748678 0.388796 0.399706 -0.697957 0.400241 0.308348 1.029464 -0.503791 -0.451899 -0.429467 -0.00000 -24.64619 -24.63911 -24.63581 -19.17395 -19.14062 -19.13592 -19.12993 -19.12760 -19.12698 -19.12694 -6.85475 -1.19564 -1.15411 -1.14825 -1.07869 -1.03266 -1.02713 -1.01952 -1.01487 -1.00852 -1.00432 -0.57903 -0.57657 -0.56625 -0.55023 -0.54222 -0.53742 -0.53376 -0.53095 -0.52320 -0.49773 -0.49567 -0.44311 -0.43038 -0.42617 -0.41714 -0.41468 -0.40990 -0.40691 -0.40315 -0.39206 -0.38471 -0.38417 -0.36743 -0.36088 -0.34018 -0.33392 -0.33282 -0.32799 -0.32573 -0.32302 -0.00620 0.01950 0.02346 0.03052 0.06593 0.07410 0.07731 0.08343 0.09562 0.12040 0.12593 0.13102 0.13493 0.13750 0.14637 0.14797 0.15703 0.16295 0.17093 0.17446 0.18502 0.19172 0.19808 0.20016 0.20514 0.22157 0.22467 0.22895 0.23717 0.24286 0.24475 0.24801 0.25211 0.26284 0.26507 0.26926 0.27754 0.28309 0.28483 0.28810 0.29417 0.29873 0.30254 0.30921 0.31439 0.32408 0.32667 0.33425 0.34269 0.35818 0.36958 0.38888 0.39498 0.41191 0.43366 0.45398 0.45975 0.46453 0.48146 0.49190 0.49710 0.50830 0.53002 0.53883 0.54706 0.54917 0.55967 0.56634 0.57845 0.58631 0.59151 0.60157 0.62378 0.63296 0.64518 0.66511 0.66906 0.67870 0.69626 0.77062 0.94193 0.94598 0.95701 0.96305 0.97808 0.98937 0.99804 0.99954 1.00208 1.02022 1.03077 1.03606 1.04517 1.06776 1.07821 1.08221 1.10813 1.11175 1.11604 1.12862 1.14637 1.17375 1.17856 1.20825 1.23764 1.24795 1.26751 1.28757 1.30202 1.30732 1.30988 1.32575 1.33862 1.34075 1.35286 1.36514 1.37700 1.38212 1.39138 1.40877 1.41508 1.42554 1.43384 1.44737 1.46628 1.47136 1.48624 1.49206 1.49684 1.50791 1.53427 1.54765 1.55963 1.56802 1.60866 1.60973 1.62218 1.64403 1.65221 1.66460 1.68166 1.69544 1.71756 1.74485 1.77124 1.79763 1.81785 1.84673 1.87873 1.98073 2.01387 2.01835 2.03222 2.04014 2.05515 2.09029 2.09238 2.12880 2.21425 2.23011 2.25704 2.27411 2.29507 2.31531 2.36882 2.39061 2.41241 2.44491 2.47024 2.51835 2.58144 2.60561 2.61674 2.64439 2.70376 2.71431 2.72870 2.73889 2.76509 2.76793 2.80403 2.81972 2.87594 2.91736 3.07890 3.08526 3.09574 3.10253 3.11581 3.11798 3.12903 3.14196 3.15231 3.17554 3.18740 3.19691 3.20299 3.27302 3.29570 3.30585 3.31241 3.32992 3.34384 3.34597 3.51232 3.51566 3.67022 3.69713 3.70561 3.72682 3.73969 3.78694 3.80497 3.81172 3.82441 3.83819 3.84880 3.86558 3.87798 3.89699 3.90146 3.90863 3.91920 3.92476 3.93190 3.94256 3.96549 3.97275 4.09773 4.22452 4.23947 4.35980 4.65372 4.65900 4.97221 5.00114 5.02475 5.02817 5.06282 5.08317 5.16676 5.31836 5.37563 5.39217 5.39830 5.43260 5.45883 5.55592 5.65344 5.65735 5.66807 5.69021 5.69710 5.71335 5.76975 6.31841 6.32367 6.34442 6.39370 6.42364 6.45116 6.47231 6.59032 6.64833 14.54587 49.87430 49.89191 49.90008 49.91944 49.93172 49.95370 49.97656 66.82697 66.85165 66.85870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.708183 0.544235 0.470016 0.433031 -0.663406 0.318758 -0.897148 0.504961 0.346748 0.359598 -0.731906 0.316044 -0.697311 0.393103 0.308444 -0.743657 0.385437 0.395417 -0.702807 0.399128 0.306154 1.032571 -0.496220 -0.452390 -0.420616 0.00000 -4.63092692e-01 2.00869032e-01 4.50278542e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1771 0.5106 1.1445 1.7193 -83.7594 -84.9270 -51.6508 12.2823 -3.6724 12.3125 -10.3136 -11.4813 21.7949 12.2823 -3.6724 12.3125 42.8076 -39.4298 31.4596 -33.6711 -0.5004 -2.8723 2.3323 -3.5032 12.8663 6.7621 -1637.0432 -1230.3481 -471.8355 34.6587 25.6823 74.3006 29.0933 -50.9235 81.9878 -432.8973 -313.7124 -235.6613 66.1381 22.2872 12.8038 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0751441 3.255E-9 1.433E-5 -14.5893283,-2.1355229,16.7248512,-6.0884147,-7.4901852,-5.4786955 C01 [X(B1F3H14O7)] 0.5239799 -0.0727772 -0.4215477 -0.000020018 -0.000013218 0.000005998 -0.000021296 0.000015256 0.000006518 0.000004982 -0.000009311 0.000010440 -0.000010310 -0.000003443 0.000006478 -0.000000654 -0.000002957 -0.000003509 0.000019714 0.000006503 -0.000003267 0.000004606 0.000022417 -0.000006763 -0.000001706 -0.000000269 0.000003049 0.000023183 -0.000002918 0.000008066 -0.000016517 0.000001792 -0.000017975 -0.000012720 -0.000020573 0.000010539 -0.000024596 -0.000004050 0.000008506 0.000008580 0.000016256 -0.000005750 0.000006462 -0.000002902 -0.000006182 0.000024067 0.000005058 -0.000013481 -0.000004956 0.000009535 -0.000008760 0.000031004 -0.000016252 0.000038200 0.000006634 -0.000000167 0.000005272 -0.000010842 -0.000001189 0.000019682 0.000008956 -0.000006412 0.000013573 0.000001293 -0.000006157 0.000001303 -0.000032347 -0.000032355 -0.000004390 0.000010730 0.000016943 -0.000031473 -0.000009294 0.000010395 -0.000011743 0.000015042 0.000018018 -0.000024329 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9254,.8236,1.7632;1.3867,-.0979,1.7964;1.3392,1.3789,1.0003;2.1563,-1.7773,.9201;1.4319,.0685,-1.968;.4656,.0204,-1.8452;-1.506,.5924,.8947;-.0416,.6874,1.4851;1.5727,.1458,-2.9203;-2.1486,.5719,1.6148;2.0904,-1.4403,1.8499;1.5298,-2.0745,2.3158;-.9146,3.0852,-.3021;-1.2202,2.245,.0962;-1.2724,3.0762,-1.1987;1.7202,2.2179,-.2287;1.7425,1.5289,-.927;.8501,2.6594,-.3581;2.2873,-2.2551,-.7301;2.0011,-1.4587,-1.2294;1.5923,-2.9073,-.8858;-1.7284,-.4819,-.069;-1.2606,-.029,-1.3441;-1.0004,-1.647,.2708;-3.0983,-.801,-.17; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF17 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9254,.8236,1.7632;1.3867,-.0979,1.7964;1.3392,1.3789,1.0003;2.1563,-1.7773,.9201;1.4319,.0685,-1.968;.4656,.0204,-1.8452;-1.506,.5924,.8947;-.0416,.6874,1.4851;1.5727,.1458,-2.9203;-2.1486,.5719,1.6148;2.0904,-1.4403,1.8499;1.5298,-2.0745,2.3158;-.9146,3.0852,-.3021;-1.2202,2.245,.0962;-1.2724,3.0762,-1.1987;1.7202,2.2179,-.2287;1.7425,1.5289,-.927;.8501,2.6594,-.3581;2.2873,-2.2551,-.7301;2.0011,-1.4587,-1.2294;1.5923,-2.9073,-.8858;-1.7284,-.4819,-.069;-1.2606,-.029,-1.3441;-1.0004,-1.647,.2708;-3.0983,-.801,-.17; Optimization 7H2O-BF3/ CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF17/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 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 20 23 8 10 22 12 14 15 18 17 18 20 21 23 24 25 1.031 1.0303 1.0154 1.5166 1.5361 0.9913 1.7229 0.9753 0.9658 1.8202 1.7894 1.7981 1.5818 0.9653 1.4603 0.9662 0.9788 0.9654 1.8162 0.9813 0.9843 0.9825 0.9657 1.4317 1.4152 1.4103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 6 6 6 9 9 17 8 8 10 2 2 4 14 14 15 3 3 17 5 4 4 20 7 7 7 23 23 24 6 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 17 19 19 19 22 22 22 22 22 22 23 3 8 8 9 17 20 17 20 20 10 22 22 4 12 12 15 18 18 17 18 18 16 20 21 21 23 24 25 24 25 25 22 109.017 108.3589 104.5987 105.8126 97.8544 102.7796 118.3439 115.4052 113.2324 109.8273 115.5588 112.0469 107.378 109.1919 105.5267 104.7255 96.5848 109.2289 101.0463 97.5283 103.9774 165.1237 103.8743 106.674 104.8286 107.7783 111.6445 111.1983 107.8318 108.9759 109.3086 124.7874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 11 5 1 13 5 1 1 11 5 1 13 5 2 3 4 6 8 18 20 2 3 4 6 8 18 20 11 16 19 23 7 16 19 11 16 19 23 7 16 19 5 14 3 1 5 6 1 5 14 3 1 5 6 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.1427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.8064 176.4754 171.0012 174.9284 173.2064 173.815 178.9182 182.2646 178.4644 180.7405 185.2132 194.9499 179.7565 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 9 17 20 2 2 12 12 6 9 20 8 8 8 10 10 10 14 14 15 15 3 18 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 11 11 11 11 5 5 5 7 7 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00037 0.00105 0.00141 0.00206 0.00279 0.00315 0.00365 0.00436 0.00534 0.00654 0.00658 0.00739 0.00902 0.00993 0.01044 0.01062 0.01126 0.01204 0.01368 0.01411 0.01502 0.01521 0.01643 0.01726 0.01916 0.02140 0.02253 0.02307 0.02648 0.02674 0.02975 0.03220 0.03562 0.03807 0.04468 0.05107 0.05191 0.05570 0.06011 0.06304 0.06843 0.07299 0.07693 0.08271 0.09484 0.10852 0.13068 0.14333 0.15608 0.23159 0.25229 0.27824 0.31910 0.33526 0.37066 0.37829 0.41779 0.43020 0.45409 0.45825 0.46041 0.48283 0.52295 0.52444 0.52492 0.52519 0.52587 0.61967 Angle between quadratic step and forces= 80.10 degrees. 1 2 3 0.00183833 0.00000327 0.00000000 0.00000239 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 1.94838 1.94690 1.91876 2.86601 2.90274 1.87322 3.25589 1.84299 1.82515 3.43960 3.38145 3.39794 2.98921 1.82410 2.75951 1.82590 1.84970 1.82437 3.43208 1.85431 1.86000 1.85657 1.82491 2.70560 2.67432 2.66500 1.90271 1.89122 1.82559 1.84678 1.70788 1.79384 2.06549 2.01420 1.97628 1.91685 2.01688 1.95559 1.87410 1.90576 1.84179 1.82781 1.68572 1.90640 1.76359 1.70219 1.81475 2.88195 1.81295 1.86181 1.82960 1.88109 1.94856 1.94078 1.88202 1.90199 1.90779 2.17795 3.14408 2.98113 3.08008 2.98453 3.05308 3.02302 3.03364 3.12271 3.18112 3.11479 3.15452 3.23258 3.40252 3.13734 1.71282 -0.55495 -2.56527 1.45015 -0.79242 -2.78525 1.18763 -0.80521 0.72798 2.56105 -1.26215 0.57092 -1.34247 0.58822 2.93010 -1.42240 0.46420 2.39489 2.85500 -1.29004 0.70850 0.15985 -1.76509 2.19270 0.26776 0.60181 2.56994 -1.27600 -1.42966 0.63407 2.76992 2.64008 -1.57937 0.55648 -0.51124 1.24742 -2.36695 -0.60829 0.59829 -1.15975 1.36912 -0.73690 -2.80597 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00001 0.00052 0.00011 0.00003 -0.00048 -0.00003 -0.00001 0.00039 -0.00028 0.00071 -0.00008 0.00000 0.00013 -0.00001 0.00004 0.00001 -0.00009 -0.00003 0.00002 0.00000 -0.00001 0.00016 -0.00007 -0.00013 -0.00017 -0.00003 -0.00003 0.00010 0.00127 0.00172 0.00056 0.00046 -0.00322 0.00010 0.00028 -0.00007 -0.00039 -0.00011 0.00004 -0.00001 -0.00035 -0.00148 -0.00022 0.00008 -0.00008 0.00022 0.00089 0.00097 0.00005 0.00003 -0.00007 -0.00004 -0.00006 0.00003 0.00012 -0.00113 -0.00031 -0.00012 -0.00005 -0.00021 -0.00009 -0.00016 0.00056 -0.00008 0.00016 -0.00037 0.00049 0.00009 -0.00044 0.00008 0.00115 0.00084 0.00092 0.00061 0.00114 0.00138 0.00091 0.00115 -0.00011 -0.00022 0.00006 -0.00004 0.00197 0.00354 0.00051 0.00208 0.00326 0.00483 0.00072 0.00211 -0.00071 -0.00271 -0.00356 -0.00292 -0.00377 -0.00908 -0.00794 -0.01074 -0.00224 -0.00234 -0.00227 -0.00257 -0.00267 -0.00259 0.00014 -0.00001 0.00051 0.00036 0.00894 0.00894 -0.00027 -0.00016 -0.00029 -0.00013 0.00000 0.00001 0.00052 0.00011 0.00003 -0.00048 -0.00003 -0.00001 0.00039 -0.00028 0.00071 -0.00008 0.00000 0.00013 -0.00001 0.00004 0.00001 -0.00009 -0.00003 0.00002 0.00000 -0.00001 0.00016 -0.00007 -0.00013 -0.00017 -0.00003 -0.00003 0.00009 0.00127 0.00172 0.00056 0.00045 -0.00322 0.00010 0.00028 -0.00007 -0.00039 -0.00011 0.00004 -0.00001 -0.00035 -0.00148 -0.00022 0.00008 -0.00008 0.00022 0.00089 0.00097 0.00005 0.00003 -0.00007 -0.00004 -0.00006 0.00003 0.00012 -0.00113 -0.00031 -0.00012 -0.00006 -0.00022 -0.00009 -0.00016 0.00056 -0.00008 0.00016 -0.00037 0.00049 0.00009 -0.00044 0.00008 0.00115 0.00084 0.00092 0.00061 0.00114 0.00138 0.00091 0.00115 -0.00011 -0.00022 0.00007 -0.00004 0.00197 0.00354 0.00051 0.00208 0.00326 0.00483 0.00072 0.00211 -0.00071 -0.00271 -0.00356 -0.00292 -0.00377 -0.00908 -0.00794 -0.01073 -0.00224 -0.00234 -0.00227 -0.00257 -0.00267 -0.00259 0.00014 -0.00001 0.00051 0.00036 0.00894 0.00894 -0.00027 -0.00016 -0.00029 1.94825 1.94691 1.91877 2.86654 2.90285 1.87325 3.25541 1.84296 1.82514 3.43999 3.38117 3.39865 2.98914 1.82410 2.75964 1.82590 1.84974 1.82438 3.43199 1.85428 1.86002 1.85658 1.82490 2.70576 2.67425 2.66487 1.90254 1.89119 1.82557 1.84687 1.70916 1.79556 2.06605 2.01466 1.97305 1.91695 2.01717 1.95552 1.87371 1.90564 1.84183 1.82780 1.68537 1.90492 1.76337 1.70227 1.81467 2.88217 1.81384 1.86278 1.82965 1.88111 1.94849 1.94073 1.88196 1.90202 1.90791 2.17682 3.14378 2.98101 3.08002 2.98432 3.05298 3.02286 3.03420 3.12263 3.18128 3.11442 3.15501 3.23266 3.40208 3.13742 1.71397 -0.55410 -2.56435 1.45076 -0.79128 -2.78388 1.18854 -0.80406 0.72787 2.56083 -1.26208 0.57088 -1.34049 0.59177 2.93061 -1.42032 0.46746 2.39972 2.85572 -1.28793 0.70779 0.15715 -1.76865 2.18979 0.26399 0.59273 2.56200 -1.28673 -1.43191 0.63173 2.76765 2.63751 -1.58204 0.55389 -0.51111 1.24741 -2.36645 -0.60793 0.60723 -1.15081 1.36886 -0.73706 -2.80626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.008318 0.001840 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.113296e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 812.2321576305 25 25 25 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) -0.0263870913 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.031036 0.000000 1.030258 1.678309 0.000000 2.998470 2.044704 3.261222 0.000000 3.840331 3.768309 3.246004 3.503196 0.000000 3.725198 3.758171 3.271979 3.706369 0.975270 0.000000 2.592217 3.107609 2.953849 4.362196 4.135365 3.423741 0.000000 1.015364 1.659356 1.618555 3.350319 3.804966 3.434100 1.581824 0.000000 4.776355 4.726687 4.116615 4.334487 0.965826 1.548326 4.922712 4.723020 0.000000 3.087872 3.602748 3.632306 4.953136 5.090155 4.371485 0.965272 2.114170 5.881932 0.000000 2.547553 1.516628 3.038694 0.991266 4.157683 4.292781 4.240119 3.034054 5.053639 4.698244 0.000000 3.011585 2.048709 3.700315 1.558517 4.790893 4.778644 4.283416 3.284372 5.687620 4.585318 0.966226 0.000000 3.572947 4.453298 3.112523 5.879501 4.169168 3.698534 2.827843 3.115441 4.656365 3.393259 5.843095 6.281016 0.000000 3.066386 3.895583 2.849271 5.315884 4.004004 3.400005 1.857555 2.396723 4.615918 2.442779 5.255200 5.580940 0.978822 0.000000 4.321736 5.110415 3.812816 6.308880 4.117230 3.574409 3.256770 3.797924 4.432352 3.867166 6.403250 6.836205 0.965415 1.539649 0.000000 2.557914 3.094312 1.536064 4.179879 2.779967 3.002678 3.783218 2.895350 3.400026 4.590742 4.223707 4.993484 2.774829 2.958409 3.260895 0.000000 2.898680 3.192216 1.974831 3.809767 1.820159 2.179289 3.840491 3.116024 2.432081 4.745292 4.080295 4.852419 3.142123 3.215246 3.399692 0.981259 0.000000 2.806347 3.540128 1.929882 4.798406 3.105372 3.053494 3.375448 2.842764 3.661347 4.152364 4.818864 5.479202 1.816177 2.159700 2.320655 0.984269 1.548620 0.000000 4.189207 3.442069 4.135054 1.722941 2.768145 3.120851 5.013709 4.357593 3.327442 5.759100 2.712816 3.143928 6.241294 5.765056 6.427531 4.536539 3.828065 5.133823 0.000000 3.914268 3.374113 3.669000 2.178427 1.789389 2.219261 4.584675 4.018291 2.370152 5.425221 3.080635 3.628998 5.478034 5.084489 5.593095 3.820697 3.014032 4.363864 0.982456 0.000000 4.623966 3.889594 4.689587 2.203611 3.170446 3.280426 5.001728 4.605635 3.668941 5.687842 3.143935 3.308738 6.521878 5.951489 6.641233 5.168659 4.438918 5.640680 0.965700 1.543834 0.000000 3.479053 3.651119 3.743800 4.212689 3.727768 2.867176 1.460270 2.574432 4.406952 2.030354 4.379940 4.340395 3.666217 2.778782 3.760880 4.382544 4.102056 4.074309 4.439172 4.026131 4.192366 0.000000 3.893699 4.108003 3.773278 4.456251 2.765535 1.798111 2.336455 3.162859 3.246930 3.147210 4.839733 5.036398 3.302119 2.692107 3.108615 3.895848 3.408797 3.557372 4.233138 3.563166 4.078376 1.431744 0.000000 3.469811 3.228792 3.893783 3.225371 3.724372 3.067071 2.379000 2.800520 4.474202 2.836906 3.476979 3.281226 4.767531 3.902082 4.953960 4.752667 4.364038 4.729144 3.490022 3.360823 3.106112 1.415191 2.300781 0.000000 4.750473 4.947362 5.080674 5.454581 4.950929 4.022760 2.368656 3.781305 5.502679 2.443823 5.604644 5.405594 4.459685 3.588338 4.407323 5.686371 5.425459 5.253545 5.606484 5.249717 5.191390 1.410258 2.313405 2.304653 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6067,1,-1.7993;-1.4347,.3902,-1.7241;-.6603,1.7297,-1.0739;-2.8017,-.6946,-.6587;-1.0837,.7956,2.0058;-.2568,.3046,1.8437;1.5231,-.2592,-1.0261;.2147,.4557,-1.5545;-1.094,.9885,2.9522;2.0245,-.6158,-1.7699;-2.6694,-.484,-1.6183;-2.496,-1.332,-2.0477;2.2211,2.2989,-.0436;2.0807,1.3885,-.3746;2.6104,2.1842,.8324;-.5176,2.7256,.0868;-.7892,2.1682,.8473;.4655,2.7291,.1337;-2.9948,-.9551,1.0334;-2.3398,-.3471,1.4416;-2.6579,-1.8412,1.2176;1.3176,-1.2536,.0233;1.213,-.5579,1.2703;.1172,-1.9774,-.1711;2.4,-2.1552,.0906; 0.7066163 0.5851185 0.4728312 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= 326 RedAO= T EigKep= 1.49D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075144094733 -860.075144095 1 8.572714332718e+02 -3.663501439267e+03 1.133938008659e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.48D+01 9.48D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.85D+00 1.61D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.90D-02 2.51D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.10D-04 9.62D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.85D-07 3.52D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.28D-10 1.12D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.89D-13 4.98D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.53D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.860 2.066 93.827 -0.276 2.869 92.665 88.742 1.034 88.487 -0.141 3.149 87.882 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4359.100S Tue Apr 25 05:08:01 2023 -24.64619 -24.63911 -24.63581 -19.17395 -19.14062 -19.13592 -19.12993 -19.12760 -19.12698 -19.12694 -6.85475 -1.19564 -1.15411 -1.14825 -1.07869 -1.03266 -1.02713 -1.01952 -1.01487 -1.00852 -1.00432 -0.57903 -0.57657 -0.56625 -0.55023 -0.54222 -0.53742 -0.53376 -0.53095 -0.52320 -0.49773 -0.49567 -0.44311 -0.43038 -0.42617 -0.41714 -0.41468 -0.40990 -0.40691 -0.40315 -0.39206 -0.38471 -0.38417 -0.36743 -0.36088 -0.34018 -0.33392 -0.33282 -0.32799 -0.32573 -0.32302 -0.00620 0.01950 0.02346 0.03052 0.06593 0.07410 0.07731 0.08343 0.09562 0.12040 0.12593 0.13102 0.13493 0.13750 0.14637 0.14797 0.15703 0.16295 0.17093 0.17446 0.18502 0.19172 0.19808 0.20016 0.20514 0.22157 0.22467 0.22895 0.23717 0.24286 0.24475 0.24801 0.25211 0.26284 0.26507 0.26926 0.27754 0.28309 0.28483 0.28810 0.29417 0.29873 0.30254 0.30921 0.31439 0.32408 0.32667 0.33425 0.34269 0.35818 0.36958 0.38888 0.39498 0.41191 0.43366 0.45398 0.45975 0.46453 0.48146 0.49190 0.49710 0.50830 0.53002 0.53883 0.54706 0.54917 0.55967 0.56634 0.57845 0.58631 0.59151 0.60157 0.62378 0.63296 0.64518 0.66511 0.66906 0.67870 0.69626 0.77062 0.94193 0.94598 0.95701 0.96305 0.97808 0.98937 0.99804 0.99954 1.00208 1.02022 1.03077 1.03606 1.04517 1.06776 1.07821 1.08221 1.10813 1.11175 1.11604 1.12862 1.14637 1.17375 1.17856 1.20825 1.23764 1.24795 1.26751 1.28757 1.30202 1.30732 1.30988 1.32575 1.33862 1.34075 1.35286 1.36514 1.37700 1.38212 1.39138 1.40877 1.41508 1.42554 1.43384 1.44737 1.46628 1.47136 1.48624 1.49206 1.49684 1.50791 1.53427 1.54765 1.55963 1.56802 1.60866 1.60973 1.62218 1.64403 1.65221 1.66460 1.68166 1.69544 1.71756 1.74485 1.77124 1.79763 1.81785 1.84673 1.87873 1.98073 2.01387 2.01835 2.03222 2.04014 2.05515 2.09029 2.09238 2.12880 2.21425 2.23011 2.25704 2.27411 2.29507 2.31531 2.36882 2.39061 2.41241 2.44491 2.47024 2.51835 2.58144 2.60561 2.61674 2.64439 2.70376 2.71431 2.72870 2.73889 2.76509 2.76793 2.80403 2.81972 2.87594 2.91736 3.07890 3.08526 3.09574 3.10253 3.11581 3.11798 3.12903 3.14196 3.15231 3.17554 3.18740 3.19691 3.20299 3.27302 3.29570 3.30585 3.31241 3.32992 3.34384 3.34597 3.51232 3.51566 3.67022 3.69713 3.70561 3.72682 3.73969 3.78694 3.80497 3.81172 3.82441 3.83819 3.84880 3.86558 3.87798 3.89699 3.90146 3.90863 3.91920 3.92476 3.93190 3.94256 3.96549 3.97275 4.09773 4.22452 4.23947 4.35980 4.65372 4.65900 4.97221 5.00114 5.02475 5.02817 5.06282 5.08317 5.16676 5.31836 5.37563 5.39217 5.39830 5.43260 5.45883 5.55592 5.65344 5.65735 5.66807 5.69021 5.69710 5.71335 5.76975 6.31841 6.32367 6.34442 6.39370 6.42364 6.45116 6.47231 6.59032 6.64833 14.54587 49.87430 49.89191 49.90008 49.91944 49.93172 49.95370 49.97656 66.82697 66.85165 66.85870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.708183 0.544235 0.470017 0.433031 -0.663406 0.318757 -0.897148 0.504961 0.346748 0.359598 -0.731906 0.316044 -0.697311 0.393103 0.308444 -0.743658 0.385437 0.395417 -0.702807 0.399128 0.306154 1.032571 -0.496220 -0.452390 -0.420616 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.811030 0.002100 -0.537551 0.017169 0.004235 0.037197 0.002476 1.032571 -0.496220 -0.452390 -0.420616 -0.00000 -4.63092552e-01 2.00869260e-01 4.50278558e-01 9.48597388e+01 2.06566203e+00 9.38268374e+01 -2.76111501e-01 2.86851146e+00 9.26650882e+01 -16.2353 -9.1946 -0.0008 0.0003 0.0004 4.1964 31.7215 39.2127 48.3806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1166 38.7434 47.7558 55.0536 63.1307 70.1993 78.9376 94.0687 123.1801 157.8756 163.1051 197.3989 202.2389 209.5690 225.9840 237.3762 266.1672 280.4242 282.3888 296.9580 315.0593 323.8763 341.5982 346.1387 371.0480 373.9408 393.5427 422.6955 486.6109 503.4212 511.9334 533.4134 557.7451 623.4247 658.4189 691.9247 740.9833 743.1266 785.7506 803.9943 873.2401 905.3193 950.2691 979.2534 993.0159 1049.4952 1128.6779 1349.2244 1594.3785 1618.6671 1627.7981 1641.9604 1659.1047 1706.8946 1756.7818 2462.5358 2596.2918 2880.1834 3267.0831 3427.6493 3446.8308 3490.8850 3537.4407 3625.7532 3813.7048 3819.6491 3822.9834 3826.9735 3827.4827 6.3671 7.6594 5.6688 9.1056 6.1325 6.0898 6.7115 7.0392 6.7716 5.9388 6.3504 4.5589 3.3895 6.4968 5.8979 3.7481 1.1291 1.1598 1.3443 4.5566 3.1322 1.4966 1.8494 2.4254 1.2171 2.1922 1.3439 1.1072 5.8167 11.9358 9.0972 1.0638 1.0973 1.0603 1.0674 1.0366 1.6930 2.0545 1.0517 1.0603 1.4872 1.5900 1.5009 3.6191 7.3867 1.0356 1.6037 1.0947 1.0776 1.0756 1.0727 1.0703 1.0698 1.0368 1.0428 1.1226 1.0914 1.0499 1.0671 1.0627 1.0645 1.0680 1.0627 1.0586 1.0660 1.0658 1.0670 1.0705 1.0682 0.0036 0.0068 0.0076 0.0163 0.0144 0.0177 0.0246 0.0367 0.0605 0.0872 0.0995 0.1047 0.0817 0.1681 0.1775 0.1244 0.0471 0.0537 0.0632 0.2367 0.1832 0.0925 0.1272 0.1712 0.0987 0.1806 0.1226 0.1166 0.8115 1.7822 1.4047 0.1783 0.2011 0.2428 0.2726 0.2924 0.5477 0.6685 0.3826 0.4038 0.6682 0.7678 0.7986 2.0447 4.2916 0.6720 1.2037 1.1741 1.6140 1.6604 1.6747 1.7001 1.7350 1.7798 1.8962 4.0108 4.3345 5.1313 6.7109 7.3560 7.4515 7.6681 7.8348 8.1991 9.1345 9.1616 9.1882 9.2375 9.2197 6.2847 9.2056 8.0382 9.2481 12.8900 2.3156 1.0140 1.7345 7.7306 8.7588 14.6894 47.3354 59.9581 63.8189 114.5757 32.5680 167.8018 237.6565 20.0548 229.7812 66.4697 48.9835 70.9495 68.1961 71.0507 155.2167 39.0673 84.3867 14.4388 14.8389 24.2812 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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)|(A)|(A)|(A)|(A)|(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 -860.0751441 2.135E-9 1.432E-5 0.185283 0.2059733 -859.8691708 -859.8682266 -859.9391672 -14.5893314,-2.1355223,16.7248536,-6.0884166,-7.4901845,-5.4786956 C01 [X(B1F3H14O7)] 0.5239799 -0.072777 -0.4215478 -1.3152436 0.0685999 0.001663 0.1112573 -1.3423285 0.3437014 -0.020893 0.3383631 -0.9939421 0.6261339 -0.544268 0.0717975 -0.5588396 1.4450493 -0.0962162 0.0615466 -0.0836638 0.3999928 0.4813577 0.2727558 -0.3113926 0.2460891 0.8125233 -0.5543274 -0.2760574 -0.5615616 1.1327113 0.4116584 -0.0520014 -0.0673241 -0.0398375 0.4127664 0.1904395 -0.0650653 0.2190707 1.1241878 -0.8779376 0.0250646 0.0899438 0.0517514 -1.1614604 -0.0329564 0.0744101 -0.02434 -0.8048209 0.7453958 0.0306147 -0.1846189 0.0196458 0.4285776 0.0022563 -0.1777354 0.0011807 0.4006171 -1.1833067 -0.1022635 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-0.000003515 0.000019746 0.000006507 -0.000003274 0.000004616 0.000022425 -0.000006754 -0.000001719 -0.000000273 0.000003039 0.000023180 -0.000002921 0.000008088 -0.000016529 0.000001796 -0.000017962 -0.000012754 -0.000020597 0.000010493 -0.000024575 -0.000004031 0.000008484 0.000008574 0.000016216 -0.000005766 0.000006470 -0.000002863 -0.000006203 0.000024079 0.000005058 -0.000013447 -0.000004870 0.000009587 -0.000008710 0.000030996 -0.000016331 0.000038141 0.000006551 -0.000000136 0.000005270 -0.000010789 -0.000001216 0.000019690 0.000008932 -0.000006353 0.000013551 0.000001267 -0.000006185 0.000001301 -0.000032301 -0.000032324 -0.000004427 0.000010726 0.000016939 -0.000031461 -0.000009283 0.000010365 -0.000011733 0.000014986 0.000018005 -0.000024331 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9254,.8236,1.7632;1.3867,-.0979,1.7964;1.3392,1.3789,1.0003;2.1563,-1.7773,.9201;1.4319,.0685,-1.968;.4656,.0204,-1.8452;-1.506,.5924,.8947;-.0416,.6874,1.4851;1.5727,.1458,-2.9203;-2.1486,.5719,1.6148;2.0904,-1.4403,1.8499;1.5298,-2.0745,2.3158;-.9146,3.0852,-.3021;-1.2202,2.245,.0962;-1.2724,3.0762,-1.1987;1.7202,2.2179,-.2287;1.7425,1.5289,-.927;.8501,2.6594,-.3581;2.2873,-2.2551,-.7301;2.0011,-1.4587,-1.2294;1.5923,-2.9073,-.8858;-1.7284,-.4819,-.069;-1.2606,-.029,-1.3441;-1.0004,-1.647,.2708;-3.0983,-.801,-.17; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9254,.8236,1.7632;1.3867,-.0979,1.7964;1.3392,1.3789,1.0003;2.1563,-1.7773,.9201;1.4319,.0685,-1.968;.4656,.0204,-1.8452;-1.506,.5924,.8947;-.0416,.6874,1.4851;1.5727,.1458,-2.9203;-2.1486,.5719,1.6148;2.0904,-1.4403,1.8499;1.5298,-2.0745,2.3158;-.9146,3.0852,-.3021;-1.2202,2.245,.0962;-1.2724,3.0762,-1.1987;1.7202,2.2179,-.2287;1.7425,1.5289,-.927;.8501,2.6594,-.3581;2.2873,-2.2551,-.7301;2.0011,-1.4587,-1.2294;1.5923,-2.9073,-.8858;-1.7284,-.4819,-.069;-1.2606,-.029,-1.3441;-1.0004,-1.647,.2708;-3.0983,-.801,-.17; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 812.2321576305 25 25 25 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) -0.0263870913 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031036 0.000000 1.030258 1.678309 0.000000 2.998470 2.044704 3.261222 0.000000 3.840331 3.768309 3.246004 3.503196 0.000000 3.725198 3.758171 3.271979 3.706369 0.975270 0.000000 2.592217 3.107609 2.953849 4.362196 4.135365 3.423741 0.000000 1.015364 1.659356 1.618555 3.350319 3.804966 3.434100 1.581824 0.000000 4.776355 4.726687 4.116615 4.334487 0.965826 1.548326 4.922712 4.723020 0.000000 3.087872 3.602748 3.632306 4.953136 5.090155 4.371485 0.965272 2.114170 5.881932 0.000000 2.547553 1.516628 3.038694 0.991266 4.157683 4.292781 4.240119 3.034054 5.053639 4.698244 0.000000 3.011585 2.048709 3.700315 1.558517 4.790893 4.778644 4.283416 3.284372 5.687620 4.585318 0.966226 0.000000 3.572947 4.453298 3.112523 5.879501 4.169168 3.698534 2.827843 3.115441 4.656365 3.393259 5.843095 6.281016 0.000000 3.066386 3.895583 2.849271 5.315884 4.004004 3.400005 1.857555 2.396723 4.615918 2.442779 5.255200 5.580940 0.978822 0.000000 4.321736 5.110415 3.812816 6.308880 4.117230 3.574409 3.256770 3.797924 4.432352 3.867166 6.403250 6.836205 0.965415 1.539649 0.000000 2.557914 3.094312 1.536064 4.179879 2.779967 3.002678 3.783218 2.895350 3.400026 4.590742 4.223707 4.993484 2.774829 2.958409 3.260895 0.000000 2.898680 3.192216 1.974831 3.809767 1.820159 2.179289 3.840491 3.116024 2.432081 4.745292 4.080295 4.852419 3.142123 3.215246 3.399692 0.981259 0.000000 2.806347 3.540128 1.929882 4.798406 3.105372 3.053494 3.375448 2.842764 3.661347 4.152364 4.818864 5.479202 1.816177 2.159700 2.320655 0.984269 1.548620 0.000000 4.189207 3.442069 4.135054 1.722941 2.768145 3.120851 5.013709 4.357593 3.327442 5.759100 2.712816 3.143928 6.241294 5.765056 6.427531 4.536539 3.828065 5.133823 0.000000 3.914268 3.374113 3.669000 2.178427 1.789389 2.219261 4.584675 4.018291 2.370152 5.425221 3.080635 3.628998 5.478034 5.084489 5.593095 3.820697 3.014032 4.363864 0.982456 0.000000 4.623966 3.889594 4.689587 2.203611 3.170446 3.280426 5.001728 4.605635 3.668941 5.687842 3.143935 3.308738 6.521878 5.951489 6.641233 5.168659 4.438918 5.640680 0.965700 1.543834 0.000000 3.479053 3.651119 3.743800 4.212689 3.727768 2.867176 1.460270 2.574432 4.406952 2.030354 4.379940 4.340395 3.666217 2.778782 3.760880 4.382544 4.102056 4.074309 4.439172 4.026131 4.192366 0.000000 3.893699 4.108003 3.773278 4.456251 2.765535 1.798111 2.336455 3.162859 3.246930 3.147210 4.839733 5.036398 3.302119 2.692107 3.108615 3.895848 3.408797 3.557372 4.233138 3.563166 4.078376 1.431744 0.000000 3.469811 3.228792 3.893783 3.225371 3.724372 3.067071 2.379000 2.800520 4.474202 2.836906 3.476979 3.281226 4.767531 3.902082 4.953960 4.752667 4.364038 4.729144 3.490022 3.360823 3.106112 1.415191 2.300781 0.000000 4.750473 4.947362 5.080674 5.454581 4.950929 4.022760 2.368656 3.781305 5.502679 2.443823 5.604644 5.405594 4.459685 3.588338 4.407323 5.686371 5.425459 5.253545 5.606484 5.249717 5.191390 1.410258 2.313405 2.304653 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6067,1,-1.7993;-1.4347,.3902,-1.7241;-.6603,1.7297,-1.0739;-2.8017,-.6946,-.6587;-1.0837,.7956,2.0058;-.2568,.3046,1.8437;1.5231,-.2592,-1.0261;.2147,.4557,-1.5545;-1.094,.9885,2.9522;2.0245,-.6158,-1.7699;-2.6694,-.484,-1.6183;-2.496,-1.332,-2.0477;2.2211,2.2989,-.0436;2.0807,1.3885,-.3746;2.6104,2.1842,.8324;-.5176,2.7256,.0868;-.7892,2.1682,.8473;.4655,2.7291,.1337;-2.9948,-.9551,1.0334;-2.3398,-.3471,1.4416;-2.6579,-1.8412,1.2176;1.3176,-1.2536,.0233;1.213,-.5579,1.2703;.1172,-1.9774,-.1711;2.4,-2.1552,.0906; 0.7066163 0.5851185 0.4728312 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= 326 RedAO= T EigKep= 1.49D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075144094742 -860.075144095 1 8.572714225505e+02 -3.663501435701e+03 1.133938015814e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT95.600S Tue Apr 25 05:08:14 2023 -24.64619 -24.63911 -24.63581 -19.17395 -19.14062 -19.13592 -19.12993 -19.12760 -19.12698 -19.12694 -6.85475 -1.19564 -1.15411 -1.14825 -1.07869 -1.03266 -1.02713 -1.01952 -1.01487 -1.00852 -1.00432 -0.57903 -0.57657 -0.56625 -0.55023 -0.54222 -0.53742 -0.53376 -0.53095 -0.52320 -0.49773 -0.49567 -0.44311 -0.43038 -0.42617 -0.41714 -0.41468 -0.40990 -0.40691 -0.40315 -0.39206 -0.38471 -0.38417 -0.36743 -0.36088 -0.34018 -0.33392 -0.33282 -0.32799 -0.32573 -0.32302 -0.00620 0.01950 0.02346 0.03052 0.06593 0.07410 0.07731 0.08343 0.09562 0.12040 0.12593 0.13102 0.13493 0.13750 0.14637 0.14797 0.15703 0.16295 0.17093 0.17446 0.18502 0.19172 0.19808 0.20016 0.20514 0.22157 0.22467 0.22895 0.23717 0.24286 0.24475 0.24801 0.25211 0.26284 0.26507 0.26926 0.27754 0.28309 0.28483 0.28810 0.29417 0.29873 0.30254 0.30921 0.31439 0.32408 0.32667 0.33425 0.34269 0.35818 0.36958 0.38888 0.39498 0.41191 0.43366 0.45398 0.45975 0.46453 0.48146 0.49190 0.49710 0.50830 0.53002 0.53883 0.54706 0.54917 0.55967 0.56634 0.57845 0.58631 0.59151 0.60157 0.62378 0.63296 0.64518 0.66511 0.66906 0.67870 0.69626 0.77062 0.94193 0.94598 0.95701 0.96305 0.97808 0.98937 0.99804 0.99954 1.00208 1.02022 1.03077 1.03606 1.04517 1.06776 1.07821 1.08221 1.10813 1.11175 1.11604 1.12862 1.14637 1.17375 1.17856 1.20825 1.23764 1.24795 1.26751 1.28757 1.30202 1.30732 1.30988 1.32575 1.33862 1.34075 1.35286 1.36514 1.37700 1.38212 1.39138 1.40877 1.41508 1.42554 1.43384 1.44737 1.46628 1.47136 1.48624 1.49206 1.49684 1.50791 1.53427 1.54765 1.55963 1.56802 1.60866 1.60973 1.62218 1.64403 1.65221 1.66460 1.68166 1.69544 1.71756 1.74485 1.77124 1.79763 1.81785 1.84673 1.87873 1.98073 2.01387 2.01835 2.03222 2.04014 2.05515 2.09029 2.09238 2.12880 2.21425 2.23011 2.25704 2.27411 2.29507 2.31531 2.36882 2.39061 2.41241 2.44491 2.47024 2.51835 2.58144 2.60561 2.61674 2.64439 2.70376 2.71431 2.72870 2.73889 2.76509 2.76793 2.80403 2.81972 2.87594 2.91736 3.07890 3.08526 3.09574 3.10253 3.11581 3.11798 3.12903 3.14196 3.15231 3.17554 3.18740 3.19691 3.20299 3.27302 3.29570 3.30585 3.31241 3.32992 3.34384 3.34597 3.51232 3.51566 3.67022 3.69713 3.70561 3.72682 3.73969 3.78694 3.80497 3.81172 3.82441 3.83819 3.84880 3.86558 3.87798 3.89699 3.90146 3.90863 3.91920 3.92476 3.93190 3.94256 3.96549 3.97275 4.09773 4.22452 4.23947 4.35980 4.65372 4.65900 4.97221 5.00114 5.02475 5.02817 5.06282 5.08317 5.16676 5.31836 5.37563 5.39217 5.39830 5.43260 5.45883 5.55592 5.65343 5.65735 5.66807 5.69021 5.69710 5.71335 5.76975 6.31841 6.32367 6.34443 6.39370 6.42364 6.45116 6.47231 6.59032 6.64833 14.54587 49.87430 49.89191 49.90008 49.91944 49.93172 49.95370 49.97656 66.82698 66.85165 66.85870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.708183 0.544235 0.470016 0.433031 -0.663406 0.318758 -0.897148 0.504961 0.346748 0.359598 -0.731906 0.316044 -0.697312 0.393103 0.308444 -0.743657 0.385437 0.395417 -0.702806 0.399128 0.306154 1.032571 -0.496220 -0.452390 -0.420616 -0.00000 -1.1771 0.5106 1.1445 1.7193 -83.7594 -84.9270 -51.6508 12.2823 -3.6724 12.3125 -10.3136 -11.4813 21.7949 12.2823 -3.6724 12.3125 42.8076 -39.4298 31.4596 -33.6711 -0.5004 -2.8723 2.3323 -3.5032 12.8663 6.7621 -1637.0432 -1230.3482 -471.8355 34.6588 25.6823 74.3006 29.0933 -50.9235 81.9878 -432.8973 -313.7125 -235.6613 66.1381 22.2873 12.8039 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0751441 RMSD=3.160e-09 Dipole=0.5239799,-0.0727775,-0.4215477 Quadrupole=-14.5893268,-2.1355226,16.7248493,-6.088414,-7.4901853,-5.4786953 PG=C01 [X(B1F3H14O7)] 0 0.925410331 0.8236157394 1.7631587017 0 1.3866733288 -0.0978869283 1.7963903667 0 1.339218418 1.3788518925 1.0003307803 0 2.1562765289 -1.7773388803 0.920054113 0 1.4319134848 0.0684627543 -1.9679728876 0 0.4655905612 0.0204127074 -1.8452387299 0 -1.5060446957 0.5923695794 0.8947474471 0 -0.0415803956 0.6873750095 1.4850740906 0 1.5727207637 0.1458354306 -2.9203413601 0 -2.1486060048 0.5718949596 1.6147793523 0 2.0904175974 -1.4402872819 1.849928419 0 1.5297603443 -2.0744818406 2.3158184933 0 -0.9145910105 3.0852277687 -0.3021386154 0 -1.220221807 2.2449981476 0.0962276324 0 -1.2724378548 3.0761763601 -1.1987380956 0 1.7201686055 2.2178643444 -0.2286636176 0 1.7425416646 1.5289257838 -0.9270420664 0 0.8500788047 2.659426045 -0.3580936113 0 2.2872548048 -2.2550671555 -0.730141412 0 2.0011463297 -1.4587354229 -1.2293580833 0 1.59227371 -2.9072561444 -0.8857946376 0 -1.728357587 -0.4819265676 -0.0690225497 0 -1.2605812319 -0.0290132605 -1.3441485359 0 -1.0003839914 -1.6469721664 0.2708121056 0 -3.0983328269 -0.8009795654 -0.1700192051 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9254,.8236,1.7632;1.3867,-.0979,1.7964;1.3392,1.3789,1.0003;2.1563,-1.7773,.9201;1.4319,.0685,-1.968;.4656,.0204,-1.8452;-1.506,.5924,.8947;-.0416,.6874,1.4851;1.5727,.1458,-2.9203;-2.1486,.5719,1.6148;2.0904,-1.4403,1.8499;1.5298,-2.0745,2.3158;-.9146,3.0852,-.3021;-1.2202,2.245,.0962;-1.2724,3.0762,-1.1987;1.7202,2.2179,-.2287;1.7425,1.5289,-.927;.8501,2.6594,-.3581;2.2873,-2.2551,-.7301;2.0011,-1.4587,-1.2294;1.5923,-2.9073,-.8858;-1.7284,-.4819,-.069;-1.2606,-.029,-1.3441;-1.0004,-1.647,.2708;-3.0983,-.801,-.17; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 812.2321576305 25 25 25 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) -0.0263870913 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031036 0.000000 1.030258 1.678309 0.000000 2.998470 2.044704 3.261222 0.000000 3.840331 3.768309 3.246004 3.503196 0.000000 3.725198 3.758171 3.271979 3.706369 0.975270 0.000000 2.592217 3.107609 2.953849 4.362196 4.135365 3.423741 0.000000 1.015364 1.659356 1.618555 3.350319 3.804966 3.434100 1.581824 0.000000 4.776355 4.726687 4.116615 4.334487 0.965826 1.548326 4.922712 4.723020 0.000000 3.087872 3.602748 3.632306 4.953136 5.090155 4.371485 0.965272 2.114170 5.881932 0.000000 2.547553 1.516628 3.038694 0.991266 4.157683 4.292781 4.240119 3.034054 5.053639 4.698244 0.000000 3.011585 2.048709 3.700315 1.558517 4.790893 4.778644 4.283416 3.284372 5.687620 4.585318 0.966226 0.000000 3.572947 4.453298 3.112523 5.879501 4.169168 3.698534 2.827843 3.115441 4.656365 3.393259 5.843095 6.281016 0.000000 3.066386 3.895583 2.849271 5.315884 4.004004 3.400005 1.857555 2.396723 4.615918 2.442779 5.255200 5.580940 0.978822 0.000000 4.321736 5.110415 3.812816 6.308880 4.117230 3.574409 3.256770 3.797924 4.432352 3.867166 6.403250 6.836205 0.965415 1.539649 0.000000 2.557914 3.094312 1.536064 4.179879 2.779967 3.002678 3.783218 2.895350 3.400026 4.590742 4.223707 4.993484 2.774829 2.958409 3.260895 0.000000 2.898680 3.192216 1.974831 3.809767 1.820159 2.179289 3.840491 3.116024 2.432081 4.745292 4.080295 4.852419 3.142123 3.215246 3.399692 0.981259 0.000000 2.806347 3.540128 1.929882 4.798406 3.105372 3.053494 3.375448 2.842764 3.661347 4.152364 4.818864 5.479202 1.816177 2.159700 2.320655 0.984269 1.548620 0.000000 4.189207 3.442069 4.135054 1.722941 2.768145 3.120851 5.013709 4.357593 3.327442 5.759100 2.712816 3.143928 6.241294 5.765056 6.427531 4.536539 3.828065 5.133823 0.000000 3.914268 3.374113 3.669000 2.178427 1.789389 2.219261 4.584675 4.018291 2.370152 5.425221 3.080635 3.628998 5.478034 5.084489 5.593095 3.820697 3.014032 4.363864 0.982456 0.000000 4.623966 3.889594 4.689587 2.203611 3.170446 3.280426 5.001728 4.605635 3.668941 5.687842 3.143935 3.308738 6.521878 5.951489 6.641233 5.168659 4.438918 5.640680 0.965700 1.543834 0.000000 3.479053 3.651119 3.743800 4.212689 3.727768 2.867176 1.460270 2.574432 4.406952 2.030354 4.379940 4.340395 3.666217 2.778782 3.760880 4.382544 4.102056 4.074309 4.439172 4.026131 4.192366 0.000000 3.893699 4.108003 3.773278 4.456251 2.765535 1.798111 2.336455 3.162859 3.246930 3.147210 4.839733 5.036398 3.302119 2.692107 3.108615 3.895848 3.408797 3.557372 4.233138 3.563166 4.078376 1.431744 0.000000 3.469811 3.228792 3.893783 3.225371 3.724372 3.067071 2.379000 2.800520 4.474202 2.836906 3.476979 3.281226 4.767531 3.902082 4.953960 4.752667 4.364038 4.729144 3.490022 3.360823 3.106112 1.415191 2.300781 0.000000 4.750473 4.947362 5.080674 5.454581 4.950929 4.022760 2.368656 3.781305 5.502679 2.443823 5.604644 5.405594 4.459685 3.588338 4.407323 5.686371 5.425459 5.253545 5.606484 5.249717 5.191390 1.410258 2.313405 2.304653 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6067,1,-1.7993;-1.4347,.3902,-1.7241;-.6603,1.7297,-1.0739;-2.8017,-.6946,-.6587;-1.0837,.7956,2.0058;-.2568,.3046,1.8437;1.5231,-.2592,-1.0261;.2147,.4557,-1.5545;-1.094,.9885,2.9522;2.0245,-.6158,-1.7699;-2.6694,-.484,-1.6183;-2.496,-1.332,-2.0477;2.2211,2.2989,-.0436;2.0807,1.3885,-.3746;2.6104,2.1842,.8324;-.5176,2.7256,.0868;-.7892,2.1682,.8473;.4655,2.7291,.1337;-2.9948,-.9551,1.0334;-2.3398,-.3471,1.4416;-2.6579,-1.8412,1.2176;1.3176,-1.2536,.0233;1.213,-.5579,1.2703;.1172,-1.9774,-.1711;2.4,-2.1552,.0906; 0.7066163 0.5851185 0.4728312 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= 326 RedAO= T EigKep= 1.49D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075144094742 -860.075144095 1 8.572714225505e+02 -3.663501435701e+03 1.133938015814e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7807 159.35 0.0274 0.000 49 52 -0.17554 51 52 0.63947 51 53 0.13127 51 54 0.13757 -859.789207117 2 Singlet-A 7.8652 157.64 0.0591 0.000 48 52 -0.11930 49 52 -0.22014 50 52 0.60506 50 53 -0.17452 51 52 -0.11347 3 Singlet-A 7.8906 157.13 0.0266 0.000 48 52 0.13813 49 52 0.60156 50 52 0.23355 50 53 -0.17194 51 52 0.12037 4 Singlet-A 8.0535 153.95 0.0198 0.000 47 52 0.60017 47 53 -0.14786 47 54 0.10171 48 52 -0.27623 5 Singlet-A 8.0966 153.13 0.1072 0.000 47 52 0.27378 48 52 0.58757 49 52 -0.16247 6 Singlet-A 8.2799 149.74 0.0602 0.000 46 52 0.65338 46 53 -0.12997 7 Singlet-A 8.6328 143.62 0.0113 0.000 49 53 -0.22217 50 53 0.10055 51 52 -0.19218 51 53 0.52168 51 54 0.28773 8 Singlet-A 8.6735 142.95 0.0140 0.000 48 52 0.12172 48 53 -0.14968 49 52 0.11856 49 53 -0.34754 49 54 0.15799 50 53 0.38864 51 54 -0.32432 9 Singlet-A 8.6903 142.67 0.0142 0.000 48 53 0.10365 49 53 0.34658 49 54 -0.10810 50 52 0.24033 50 53 0.48051 50 54 0.14299 51 54 0.15063 10 Singlet-A 8.7567 141.59 0.0125 0.000 45 52 -0.27014 49 53 -0.29198 51 53 -0.37424 51 54 0.41773 11 Singlet-A 8.7938 140.99 0.0380 0.000 45 52 0.62112 45 53 0.10420 51 53 -0.17334 51 54 0.22126 12 Singlet-A 8.8262 140.47 0.0012 0.000 48 54 0.14304 49 53 0.21371 49 54 0.55919 50 54 -0.28521 51 53 -0.10030 13 Singlet-A 8.8840 139.56 0.0060 0.000 49 54 0.28982 50 53 -0.10261 50 54 0.57641 50 55 -0.14601 50 56 0.10277 14 Singlet-A 8.9236 138.94 0.0121 0.000 47 52 0.18049 47 53 0.46215 47 54 -0.15844 48 53 -0.40460 48 54 -0.10488 49 53 0.10208 15 Singlet-A 8.9446 138.61 0.0140 0.000 44 52 -0.26982 46 52 0.12208 47 53 0.33711 47 54 -0.18827 48 53 0.42679 48 54 0.11502 49 53 -0.11724 16 Singlet-A 8.9613 138.35 0.0002 0.000 44 52 0.62083 47 53 0.17380 48 53 0.19826 17 Singlet-A 8.9998 137.76 0.0038 0.000 48 55 -0.11788 49 55 -0.38479 50 55 0.15570 51 55 0.51599 18 Singlet-A 9.0139 137.55 0.0086 0.000 46 52 -0.14084 46 53 -0.17606 47 53 0.24148 47 54 0.46127 48 53 0.16030 48 54 -0.29398 19 Singlet-A 9.0246 137.39 0.0101 0.000 47 53 0.14893 47 54 0.32800 48 53 -0.10702 48 54 0.53658 49 54 -0.14160 51 55 -0.12404 20 Singlet-A 9.0591 136.86 0.0096 0.000 48 55 0.10193 49 55 0.43074 50 55 -0.27955 51 55 0.42398 PT3244.100S Tue Apr 25 05:15:03 2023 -24.64619 -24.63911 -24.63581 -19.17395 -19.14062 -19.13592 -19.12993 -19.12760 -19.12698 -19.12694 -6.85475 -1.19564 -1.15411 -1.14825 -1.07869 -1.03266 -1.02713 -1.01952 -1.01487 -1.00852 -1.00432 -0.57903 -0.57657 -0.56625 -0.55023 -0.54222 -0.53742 -0.53376 -0.53095 -0.52320 -0.49773 -0.49567 -0.44311 -0.43038 -0.42617 -0.41714 -0.41468 -0.40990 -0.40691 -0.40315 -0.39206 -0.38471 -0.38417 -0.36743 -0.36088 -0.34018 -0.33392 -0.33282 -0.32799 -0.32573 -0.32302 -0.00620 0.01950 0.02346 0.03052 0.06593 0.07410 0.07731 0.08343 0.09562 0.12040 0.12593 0.13102 0.13493 0.13750 0.14637 0.14797 0.15703 0.16295 0.17093 0.17446 0.18502 0.19172 0.19808 0.20016 0.20514 0.22157 0.22467 0.22895 0.23717 0.24286 0.24475 0.24801 0.25211 0.26284 0.26507 0.26926 0.27754 0.28309 0.28483 0.28810 0.29417 0.29873 0.30254 0.30921 0.31439 0.32408 0.32667 0.33425 0.34269 0.35818 0.36958 0.38888 0.39498 0.41191 0.43366 0.45398 0.45975 0.46453 0.48146 0.49190 0.49710 0.50830 0.53002 0.53883 0.54706 0.54917 0.55967 0.56634 0.57845 0.58631 0.59151 0.60157 0.62378 0.63296 0.64518 0.66511 0.66906 0.67870 0.69626 0.77062 0.94193 0.94598 0.95701 0.96305 0.97808 0.98937 0.99804 0.99954 1.00208 1.02022 1.03077 1.03606 1.04517 1.06776 1.07821 1.08221 1.10813 1.11175 1.11604 1.12862 1.14637 1.17375 1.17856 1.20825 1.23764 1.24795 1.26751 1.28757 1.30202 1.30732 1.30988 1.32575 1.33862 1.34075 1.35286 1.36514 1.37700 1.38212 1.39138 1.40877 1.41508 1.42554 1.43384 1.44737 1.46628 1.47136 1.48624 1.49206 1.49684 1.50791 1.53427 1.54765 1.55963 1.56802 1.60866 1.60973 1.62218 1.64403 1.65221 1.66460 1.68166 1.69544 1.71756 1.74485 1.77124 1.79763 1.81785 1.84673 1.87873 1.98073 2.01387 2.01835 2.03222 2.04014 2.05515 2.09029 2.09238 2.12880 2.21425 2.23011 2.25704 2.27411 2.29507 2.31531 2.36882 2.39061 2.41241 2.44491 2.47024 2.51835 2.58144 2.60561 2.61674 2.64439 2.70376 2.71431 2.72870 2.73889 2.76509 2.76793 2.80403 2.81972 2.87594 2.91736 3.07890 3.08526 3.09574 3.10253 3.11581 3.11798 3.12903 3.14196 3.15231 3.17554 3.18740 3.19691 3.20299 3.27302 3.29570 3.30585 3.31241 3.32992 3.34384 3.34597 3.51232 3.51566 3.67022 3.69713 3.70561 3.72682 3.73969 3.78694 3.80497 3.81172 3.82441 3.83819 3.84880 3.86558 3.87798 3.89699 3.90146 3.90863 3.91920 3.92476 3.93190 3.94256 3.96549 3.97275 4.09773 4.22452 4.23947 4.35980 4.65372 4.65900 4.97221 5.00114 5.02475 5.02817 5.06282 5.08317 5.16676 5.31836 5.37563 5.39217 5.39830 5.43260 5.45883 5.55592 5.65343 5.65735 5.66807 5.69021 5.69710 5.71335 5.76975 6.31841 6.32367 6.34443 6.39370 6.42364 6.45116 6.47231 6.59032 6.64833 14.54587 49.87430 49.89191 49.90008 49.91944 49.93172 49.95370 49.97656 66.82698 66.85165 66.85870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.708183 0.544235 0.470016 0.433031 -0.663406 0.318758 -0.897148 0.504961 0.346748 0.359598 -0.731906 0.316044 -0.697312 0.393103 0.308444 -0.743657 0.385437 0.395417 -0.702806 0.399128 0.306154 1.032571 -0.496220 -0.452390 -0.420616 -0.00000 -1.1771 0.5106 1.1445 1.7193 -83.7594 -84.9270 -51.6508 12.2823 -3.6724 12.3125 -10.3136 -11.4813 21.7949 12.2823 -3.6724 12.3125 42.8076 -39.4298 31.4596 -33.6711 -0.5004 -2.8723 2.3323 -3.5032 12.8663 6.7621 -1637.0432 -1230.3482 -471.8355 34.6588 25.6823 74.3006 29.0933 -50.9235 81.9878 -432.8973 -313.7125 -235.6613 66.1381 22.2873 12.8039 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0751441 RMSD=3.160e-09 PG=C01 [X(B1F3H14O7)] 0 0.925410331 0.8236157394 1.7631587017 0 1.3866733288 -0.0978869283 1.7963903667 0 1.339218418 1.3788518925 1.0003307803 0 2.1562765289 -1.7773388803 0.920054113 0 1.4319134848 0.0684627543 -1.9679728876 0 0.4655905612 0.0204127074 -1.8452387299 0 -1.5060446957 0.5923695794 0.8947474471 0 -0.0415803956 0.6873750095 1.4850740906 0 1.5727207637 0.1458354306 -2.9203413601 0 -2.1486060048 0.5718949596 1.6147793523 0 2.0904175974 -1.4402872819 1.849928419 0 1.5297603443 -2.0744818406 2.3158184933 0 -0.9145910105 3.0852277687 -0.3021386154 0 -1.220221807 2.2449981476 0.0962276324 0 -1.2724378548 3.0761763601 -1.1987380956 0 1.7201686055 2.2178643444 -0.2286636176 0 1.7425416646 1.5289257838 -0.9270420664 0 0.8500788047 2.659426045 -0.3580936113 0 2.2872548048 -2.2550671555 -0.730141412 0 2.0011463297 -1.4587354229 -1.2293580833 0 1.59227371 -2.9072561444 -0.8857946376 0 -1.728357587 -0.4819265676 -0.0690225497 0 -1.2605812319 -0.0290132605 -1.3441485359 0 -1.0003839914 -1.6469721664 0.2708121056 0 -3.0983328269 -0.8009795654 -0.1700192051 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9254,.8236,1.7632;1.3867,-.0979,1.7964;1.3392,1.3789,1.0003;2.1563,-1.7773,.9201;1.4319,.0685,-1.968;.4656,.0204,-1.8452;-1.506,.5924,.8947;-.0416,.6874,1.4851;1.5727,.1458,-2.9203;-2.1486,.5719,1.6148;2.0904,-1.4403,1.8499;1.5298,-2.0745,2.3158;-.9146,3.0852,-.3021;-1.2202,2.245,.0962;-1.2724,3.0762,-1.1987;1.7202,2.2179,-.2287;1.7425,1.5289,-.927;.8501,2.6594,-.3581;2.2873,-2.2551,-.7301;2.0011,-1.4587,-1.2294;1.5923,-2.9073,-.8858;-1.7284,-.4819,-.069;-1.2606,-.029,-1.3441;-1.0004,-1.647,.2708;-3.0983,-.801,-.17; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF17 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 812.2321576305 25 25 25 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) -0.0263870913 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031036 0.000000 1.030258 1.678309 0.000000 2.998470 2.044704 3.261222 0.000000 3.840331 3.768309 3.246004 3.503196 0.000000 3.725198 3.758171 3.271979 3.706369 0.975270 0.000000 2.592217 3.107609 2.953849 4.362196 4.135365 3.423741 0.000000 1.015364 1.659356 1.618555 3.350319 3.804966 3.434100 1.581824 0.000000 4.776355 4.726687 4.116615 4.334487 0.965826 1.548326 4.922712 4.723020 0.000000 3.087872 3.602748 3.632306 4.953136 5.090155 4.371485 0.965272 2.114170 5.881932 0.000000 2.547553 1.516628 3.038694 0.991266 4.157683 4.292781 4.240119 3.034054 5.053639 4.698244 0.000000 3.011585 2.048709 3.700315 1.558517 4.790893 4.778644 4.283416 3.284372 5.687620 4.585318 0.966226 0.000000 3.572947 4.453298 3.112523 5.879501 4.169168 3.698534 2.827843 3.115441 4.656365 3.393259 5.843095 6.281016 0.000000 3.066386 3.895583 2.849271 5.315884 4.004004 3.400005 1.857555 2.396723 4.615918 2.442779 5.255200 5.580940 0.978822 0.000000 4.321736 5.110415 3.812816 6.308880 4.117230 3.574409 3.256770 3.797924 4.432352 3.867166 6.403250 6.836205 0.965415 1.539649 0.000000 2.557914 3.094312 1.536064 4.179879 2.779967 3.002678 3.783218 2.895350 3.400026 4.590742 4.223707 4.993484 2.774829 2.958409 3.260895 0.000000 2.898680 3.192216 1.974831 3.809767 1.820159 2.179289 3.840491 3.116024 2.432081 4.745292 4.080295 4.852419 3.142123 3.215246 3.399692 0.981259 0.000000 2.806347 3.540128 1.929882 4.798406 3.105372 3.053494 3.375448 2.842764 3.661347 4.152364 4.818864 5.479202 1.816177 2.159700 2.320655 0.984269 1.548620 0.000000 4.189207 3.442069 4.135054 1.722941 2.768145 3.120851 5.013709 4.357593 3.327442 5.759100 2.712816 3.143928 6.241294 5.765056 6.427531 4.536539 3.828065 5.133823 0.000000 3.914268 3.374113 3.669000 2.178427 1.789389 2.219261 4.584675 4.018291 2.370152 5.425221 3.080635 3.628998 5.478034 5.084489 5.593095 3.820697 3.014032 4.363864 0.982456 0.000000 4.623966 3.889594 4.689587 2.203611 3.170446 3.280426 5.001728 4.605635 3.668941 5.687842 3.143935 3.308738 6.521878 5.951489 6.641233 5.168659 4.438918 5.640680 0.965700 1.543834 0.000000 3.479053 3.651119 3.743800 4.212689 3.727768 2.867176 1.460270 2.574432 4.406952 2.030354 4.379940 4.340395 3.666217 2.778782 3.760880 4.382544 4.102056 4.074309 4.439172 4.026131 4.192366 0.000000 3.893699 4.108003 3.773278 4.456251 2.765535 1.798111 2.336455 3.162859 3.246930 3.147210 4.839733 5.036398 3.302119 2.692107 3.108615 3.895848 3.408797 3.557372 4.233138 3.563166 4.078376 1.431744 0.000000 3.469811 3.228792 3.893783 3.225371 3.724372 3.067071 2.379000 2.800520 4.474202 2.836906 3.476979 3.281226 4.767531 3.902082 4.953960 4.752667 4.364038 4.729144 3.490022 3.360823 3.106112 1.415191 2.300781 0.000000 4.750473 4.947362 5.080674 5.454581 4.950929 4.022760 2.368656 3.781305 5.502679 2.443823 5.604644 5.405594 4.459685 3.588338 4.407323 5.686371 5.425459 5.253545 5.606484 5.249717 5.191390 1.410258 2.313405 2.304653 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6067,1,-1.7993;-1.4347,.3902,-1.7241;-.6603,1.7297,-1.0739;-2.8017,-.6946,-.6587;-1.0837,.7956,2.0058;-.2568,.3046,1.8437;1.5231,-.2592,-1.0261;.2147,.4557,-1.5545;-1.094,.9885,2.9522;2.0245,-.6158,-1.7699;-2.6694,-.484,-1.6183;-2.496,-1.332,-2.0477;2.2211,2.2989,-.0436;2.0807,1.3885,-.3746;2.6104,2.1842,.8324;-.5176,2.7256,.0868;-.7892,2.1682,.8473;.4655,2.7291,.1337;-2.9948,-.9551,1.0334;-2.3398,-.3471,1.4416;-2.6579,-1.8412,1.2176;1.3176,-1.2536,.0233;1.213,-.5579,1.2703;.1172,-1.9774,-.1711;2.4,-2.1552,.0906; 0.7066163 0.5851185 0.4728312 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= 555 RedAO= T EigKep= 4.95D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.080522170722 -860.115460575926 -0.034938405204 -860.115620515179 -0.000159939253 -860.115776650521 -0.000156135342 -860.115785168811 -0.000008518290 -860.115786033138 -0.000000864328 -860.115786060234 -0.000000027096 -860.115786070764 -0.000000010530 -860.115786070772 -0.000000000008 -860.115786070831 -0.000000000059 -860.115786071 10 8.571565301329e+02 -3.663795365096e+03 1.134306195651e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1568.300S Tue Apr 25 05:18:23 2023 -24.64437 -24.63725 -24.63383 -19.17331 -19.14013 -19.13560 -19.12801 -19.12739 -19.12676 -19.12670 -6.84455 -1.19187 -1.15114 -1.14516 -1.07756 -1.03157 -1.02601 -1.01812 -1.01302 -1.00736 -1.00279 -0.57708 -0.57409 -0.56502 -0.54876 -0.54102 -0.53603 -0.53261 -0.52961 -0.52042 -0.49480 -0.49270 -0.44209 -0.43021 -0.42546 -0.41619 -0.41428 -0.40934 -0.40681 -0.40291 -0.39183 -0.38402 -0.38348 -0.36661 -0.35978 -0.34027 -0.33395 -0.33276 -0.32760 -0.32591 -0.32319 -0.00669 0.01881 0.02284 0.02982 0.06418 0.07198 0.07615 0.08185 0.09292 0.11864 0.12391 0.12897 0.13239 0.13429 0.14387 0.14460 0.15295 0.16080 0.16749 0.17032 0.18192 0.18894 0.19435 0.19717 0.19789 0.21406 0.22197 0.22304 0.23030 0.23370 0.23923 0.24158 0.24413 0.25337 0.25890 0.26028 0.27066 0.27530 0.27668 0.27912 0.28460 0.29013 0.29223 0.29535 0.30706 0.30929 0.31571 0.32171 0.33376 0.34824 0.35795 0.37725 0.38687 0.40102 0.40375 0.42105 0.44176 0.44453 0.45365 0.45638 0.45946 0.46745 0.48208 0.48387 0.49528 0.50595 0.51967 0.52819 0.53217 0.53904 0.55337 0.55699 0.56294 0.56994 0.57784 0.58485 0.58904 0.59791 0.60864 0.61376 0.62007 0.62482 0.64049 0.65284 0.65819 0.68123 0.68868 0.70376 0.71410 0.72536 0.74764 0.75804 0.75944 0.77576 0.78909 0.80385 0.81916 0.82288 0.83250 0.84896 0.85435 0.86275 0.87970 0.88453 0.90411 0.90826 0.91065 0.92454 0.92891 0.93882 0.95087 0.96273 0.97211 0.98148 0.99322 0.99669 1.00582 1.01001 1.01518 1.02294 1.03109 1.03440 1.05473 1.06375 1.06696 1.07175 1.07720 1.08511 1.09615 1.10451 1.11548 1.12253 1.13702 1.14243 1.14845 1.16011 1.16778 1.18284 1.20001 1.20665 1.21128 1.22756 1.23180 1.24559 1.25221 1.25790 1.27661 1.28298 1.28465 1.29847 1.31341 1.32090 1.32497 1.33436 1.34323 1.35984 1.36294 1.36414 1.37480 1.38088 1.38772 1.41011 1.41611 1.42188 1.42670 1.44714 1.45133 1.46259 1.47481 1.48145 1.50134 1.50739 1.51325 1.52089 1.53558 1.54180 1.55199 1.57416 1.58484 1.59707 1.61039 1.61600 1.62302 1.63153 1.64272 1.66169 1.67540 1.68209 1.70488 1.72222 1.72799 1.74168 1.77375 1.78037 1.81410 1.81716 1.82130 1.83388 1.85150 1.88347 1.90654 1.91901 1.93272 1.94799 1.98385 1.99289 2.03808 2.06895 2.08329 2.12170 2.17931 2.19477 2.21031 2.23097 2.26024 2.27238 2.28665 2.32901 2.34585 2.37066 2.38406 2.48197 2.51360 2.55594 2.60655 2.67369 2.69056 2.71683 2.71965 2.73941 2.75319 2.78405 2.79437 2.80169 2.82011 2.82622 2.85787 2.87022 2.92584 2.95776 2.96850 2.97725 3.02184 3.08068 3.11217 3.14687 3.18127 3.18533 3.19275 3.23477 3.23640 3.25189 3.27982 3.28382 3.30442 3.32199 3.34474 3.36635 3.37002 3.38048 3.39843 3.41425 3.42107 3.43228 3.44372 3.45123 3.45975 3.47452 3.48875 3.50017 3.51143 3.52725 3.54878 3.57536 3.57792 3.60724 3.62604 3.62894 3.65171 3.78713 3.80107 3.80859 3.82750 3.86362 3.90716 3.93248 3.98959 4.02454 4.02681 4.04005 4.05127 4.07254 4.09528 4.11754 4.13122 4.15727 4.18240 4.20384 4.22463 4.23668 4.26429 4.28056 4.30285 4.33121 4.34700 4.35474 4.36476 4.37507 4.44907 4.62703 4.63785 4.64127 4.64949 4.65218 4.66232 4.66845 4.68005 4.68700 4.69545 4.70713 4.71510 4.73394 4.74313 4.76978 4.77460 4.81595 4.83609 4.85026 4.86917 4.89217 4.89487 4.90868 4.91435 4.93213 4.96382 4.96890 4.98232 5.02263 5.03731 5.04101 5.05464 5.08171 5.09444 5.12528 5.12981 5.14199 5.15019 5.17031 5.17680 5.18460 5.20981 5.24207 5.25396 5.26613 5.28067 5.29244 5.30027 5.31627 5.32642 5.33630 5.34657 5.36836 5.38284 5.38887 5.41507 5.42375 5.42653 5.44290 5.44748 5.46283 5.47691 5.48911 5.50249 5.55547 5.55778 5.56944 5.57268 5.58790 5.59357 5.60916 5.62392 5.63948 5.64761 5.65719 5.68688 5.70054 5.71298 5.75546 5.76304 5.77594 5.79073 5.81042 5.84223 5.86554 5.93080 5.95328 5.95794 5.97065 6.11728 6.38770 6.43034 6.48617 6.50535 6.55282 6.56567 6.65436 6.65522 6.65737 6.66052 6.67484 6.71334 6.73177 6.73832 6.74887 6.79531 6.81873 6.86593 6.87906 6.91861 6.93629 6.94422 6.96155 6.97982 6.99275 7.00071 7.01039 7.02417 7.02805 7.05414 7.07346 7.09953 7.12347 7.13949 7.16576 7.22453 7.35299 7.36668 7.38781 7.42264 7.43957 7.66511 8.04439 8.06565 14.36781 14.38188 14.38303 14.39217 14.39991 14.40263 14.40907 14.41291 14.42189 14.43262 14.43560 14.43682 14.44805 14.45435 14.46086 14.47187 14.49226 14.49447 14.50527 14.54914 14.57668 14.66328 14.66993 14.67316 14.67871 14.68706 14.70814 14.84145 14.90136 14.98227 15.04154 15.06211 15.06657 15.07000 15.07966 15.99837 19.33907 19.34946 19.36015 19.36964 19.37159 19.39132 19.40266 19.41982 19.44127 19.47090 19.48551 19.56680 19.57627 19.62968 19.64509 50.00967 50.01839 50.02832 50.04243 50.05761 50.09067 50.17745 66.99182 67.06737 67.07341 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.932667 0.668303 0.603171 0.521509 -0.695873 0.373727 -0.973383 0.641104 0.306494 0.324392 -0.822435 0.289499 -0.742298 0.439425 0.286087 -0.894749 0.429725 0.451882 -0.772786 0.477148 0.288038 1.254614 -0.481247 -0.497730 -0.541948 -0.00000 -1.4392 0.8230 0.9467 1.9092 -82.3688 -83.8124 -51.3683 11.9923 -3.5448 11.8284 -9.8523 -11.2959 21.1482 11.9923 -3.5448 11.8284 38.1878 -35.6543 29.7653 -33.1396 0.4872 -3.0976 1.6898 -2.8262 11.9620 6.4441 -1615.2752 -1213.9160 -470.1329 35.0109 24.8757 74.0355 26.1668 -48.4371 80.2365 -428.6354 -310.1425 -235.0892 64.0778 21.3308 11.6146 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1157861 RMSD=2.157e-09 Dipole=0.6681129,-0.0027761,-0.3432481 Quadrupole=-14.1389432,-2.081866,16.2208091,-6.031397,-7.2024742,-5.2484138 PG=C01 [X(B1F3H14O7)] 0 0.925410331 0.8236157394 1.7631587017 0 1.3866733288 -0.0978869283 1.7963903667 0 1.339218418 1.3788518925 1.0003307803 0 2.1562765289 -1.7773388803 0.920054113 0 1.4319134848 0.0684627543 -1.9679728876 0 0.4655905612 0.0204127074 -1.8452387299 0 -1.5060446957 0.5923695794 0.8947474471 0 -0.0415803956 0.6873750095 1.4850740906 0 1.5727207637 0.1458354306 -2.9203413601 0 -2.1486060048 0.5718949596 1.6147793523 0 2.0904175974 -1.4402872819 1.849928419 0 1.5297603443 -2.0744818406 2.3158184933 0 -0.9145910105 3.0852277687 -0.3021386154 0 -1.220221807 2.2449981476 0.0962276324 0 -1.2724378548 3.0761763601 -1.1987380956 0 1.7201686055 2.2178643444 -0.2286636176 0 1.7425416646 1.5289257838 -0.9270420664 0 0.8500788047 2.659426045 -0.3580936113 0 2.2872548048 -2.2550671555 -0.730141412 0 2.0011463297 -1.4587354229 -1.2293580833 0 1.59227371 -2.9072561444 -0.8857946376 0 -1.728357587 -0.4819265676 -0.0690225497 0 -1.2605812319 -0.0290132605 -1.3441485359 0 -1.0003839914 -1.6469721664 0.2708121056 0 -3.0983328269 -0.8009795654 -0.1700192051