Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF84 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:1.1255,.705,1.6053;2.0175,.6178,1.0731;.6853,1.6099,1.3405;3.7952,-.1753,.7033;2.2718,-.7,-1.9064;2.0343,-1.5637,-1.5002;-.3823,-1.1663,.6488;.519,-.0353,1.2767;1.4242,-.2478,-1.9833;-.8193,-1.6689,1.3472;3.2376,.4837,.274;2.9327,.0553,-.5716;-2.562,2.6275,.9837;-2.6305,1.713,.6738;-2.8116,2.5827,1.9128;.1004,2.8986,.9496;-.8877,2.8235,.9684;.3225,3.0321,.0213;1.4503,-2.9388,-.5608;.8903,-3.4329,-1.168;.8199,-2.3972,-.0512;-1.3184,-.7079,-.38;-.6549,.2303,-1.1774;-1.7663,-1.7602,-1.1797;-2.4469,-.0945,.2152; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071853/Gau-9480.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071853/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF84 #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/ CONF84 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 1 1 1 2 3 4 5 5 5 6 7 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 12 19 8 10 21 22 12 14 15 17 17 18 20 21 23 24 25 1.0424 1.0405 1.0119 1.4646 1.4683 0.9641 0.9836 0.9638 1.67 1.7648 1.5766 0.9651 1.8575 1.4646 0.9958 0.968 0.9631 1.6859 0.9911 0.9637 0.9625 0.975 1.3986 1.3955 1.4156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 8 10 10 21 2 2 4 14 14 15 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 21 22 21 22 22 4 12 12 15 17 17 17 18 18 20 21 21 23 24 25 24 25 25 107.7542 106.6167 107.459 103.4539 99.3608 101.512 110.1374 104.804 114.8716 102.7532 112.4511 110.8753 107.5411 104.3348 105.1369 104.27 100.2059 105.7506 108.9953 106.6311 104.9841 104.8791 93.3984 103.8084 107.8935 111.8165 110.4761 109.3517 109.0984 108.1703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 5 13 7 1 1 5 1 5 13 7 2 3 6 8 12 17 21 2 3 6 8 12 17 21 11 16 19 7 11 16 19 11 16 19 7 11 16 19 18 9 1 5 7 7 4 18 9 1 5 7 7 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.8964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3471 170.1759 175.6989 173.9948 177.6375 178.0894 182.3152 181.5606 177.011 181.5993 180.2689 179.6122 190.2206 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 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 12 12 8 8 10 10 22 22 8 8 8 10 10 10 21 21 21 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 7 7 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 16 16 16 16 10 21 22 10 21 22 4 12 4 12 17 18 17 18 2 4 2 4 20 21 20 21 6 20 6 20 6 20 23 24 25 23 24 25 23 24 25 3 18 3 18 133.666 23.4652 -97.3535 -112.3489 137.4503 16.6316 161.3829 -87.5083 -84.2127 26.8961 147.3718 34.4549 32.9903 -79.9267 -67.5224 44.2898 37.7787 149.5909 67.227 -37.1284 169.8525 65.4971 -57.1563 -161.811 -173.5541 81.7913 65.6217 -39.033 40.7013 160.9874 -78.4798 167.725 -71.9889 48.5439 -77.8676 42.4185 162.9514 -35.531 77.7387 72.3293 -174.4009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 802.9787803700 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= 1.80D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 52 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00117 0.00251 0.00292 0.00427 0.00509 0.00657 0.00731 0.00959 0.01411 0.01474 0.01629 0.02071 0.02284 0.02485 0.02754 0.02965 0.03220 0.03513 0.04077 0.04181 0.04593 0.04770 0.04979 0.05415 0.05758 0.06193 0.06515 0.07007 0.07151 0.07268 0.07887 0.08036 0.08238 0.08431 0.09033 0.09216 0.09968 0.10057 0.10486 0.10803 0.11907 0.12964 0.13427 0.15498 0.18549 0.22088 0.24930 0.26242 0.31759 0.33193 0.39068 0.39753 0.40527 0.41556 0.45243 0.47418 0.47962 0.49584 0.49931 0.52222 0.53830 0.54418 0.54636 0.54754 0.54934 0.54960 0.55516 2.41543 -1.37282672e-07 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 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 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 1.94303 1.94491 1.91675 2.88469 2.87423 1.82541 1.85547 1.83492 3.27427 3.44567 2.97784 1.82481 3.48672 2.75168 1.87309 1.83964 1.82461 3.24999 1.87066 1.82556 1.82423 1.85069 2.68205 2.66485 2.70301 1.89994 1.89152 1.89309 1.79732 1.72717 1.72997 1.95364 1.67297 2.07991 1.83480 1.95915 1.92663 1.92821 1.81742 1.84832 1.83620 1.87485 1.94154 1.87304 1.91736 1.84474 1.91687 1.61535 1.82888 1.88429 1.95302 1.94039 1.90705 1.89393 1.88426 3.13700 3.17192 2.91569 3.12179 2.98355 3.08410 3.02082 3.17483 3.11976 3.04948 3.11314 3.19221 3.15045 3.24691 2.66371 0.76831 -1.27241 -1.55555 2.83224 0.79152 2.30821 -1.99844 -1.92908 0.04745 2.03971 0.03557 -0.02538 -2.02953 -1.01754 0.99605 0.79895 2.81254 1.43851 -0.39693 -3.10513 1.34260 -1.21874 -3.13484 3.06167 1.14557 0.92531 -0.99079 0.57956 2.67876 -1.49596 2.91270 -1.27129 0.83718 -1.32973 0.76946 2.87793 -0.06318 1.97576 1.92796 -2.31628 -0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00003 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00004 -0.00004 0.00003 -0.00020 0.00024 -0.00000 -0.00001 -0.00001 0.00018 -0.00006 -0.00003 -0.00000 0.00063 -0.00006 -0.00004 0.00000 0.00000 0.00022 -0.00002 0.00000 -0.00000 -0.00004 0.00001 0.00005 0.00001 -0.00011 -0.00010 0.00014 0.00001 0.00029 0.00004 0.00021 0.00047 -0.00020 -0.00049 0.00005 -0.00006 0.00008 0.00045 0.00005 -0.00001 -0.00014 -0.00032 -0.00029 -0.00009 -0.00002 0.00108 0.00008 0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00004 -0.00016 0.00003 -0.00011 -0.00015 -0.00030 0.00007 -0.00001 0.00010 0.00011 0.00001 -0.00016 0.00013 0.00006 0.00015 -0.00061 -0.00029 -0.00043 -0.00071 -0.00039 -0.00053 -0.00044 -0.00009 -0.00043 -0.00008 0.00016 0.00039 0.00024 0.00047 0.00000 0.00028 0.00004 0.00032 -0.00032 -0.00043 -0.00026 -0.00037 0.00021 -0.00092 -0.00010 -0.00123 0.00019 -0.00095 0.00050 0.00050 0.00049 0.00068 0.00067 0.00066 0.00005 0.00005 0.00004 -0.00006 -0.00029 -0.00031 -0.00054 0.00001 -0.00006 0.00003 -0.00017 0.00014 0.00000 0.00001 0.00001 -0.00017 -0.00003 -0.00020 -0.00000 0.00000 0.00009 0.00003 -0.00001 -0.00000 0.00008 -0.00000 0.00000 0.00000 0.00001 -0.00004 0.00004 -0.00009 0.00026 0.00004 0.00006 -0.00002 -0.00006 -0.00024 0.00019 0.00009 -0.00014 -0.00007 -0.00005 0.00001 0.00018 0.00005 -0.00003 0.00002 -0.00011 -0.00038 0.00006 -0.00022 -0.00000 0.00000 -0.00009 -0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00005 -0.00000 0.00020 -0.00002 -0.00013 -0.00002 0.00011 0.00001 0.00005 0.00009 -0.00011 0.00023 -0.00013 -0.00035 0.00033 -0.00002 -0.00033 -0.00031 -0.00031 0.00006 0.00008 0.00008 0.00045 0.00047 0.00069 0.00071 -0.00028 -0.00020 -0.00051 -0.00042 -0.00045 -0.00029 -0.00052 -0.00035 0.00029 0.00033 0.00002 0.00006 -0.00008 -0.00006 -0.00030 -0.00028 -0.00019 -0.00018 0.00008 0.00006 0.00004 0.00017 0.00014 0.00012 0.00005 0.00003 0.00000 0.00043 0.00031 0.00016 0.00003 0.00005 -0.00010 0.00005 -0.00037 0.00038 -0.00000 0.00000 0.00000 0.00001 -0.00009 -0.00023 -0.00000 0.00063 0.00004 -0.00002 -0.00001 -0.00000 0.00030 -0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00010 -0.00008 0.00015 -0.00005 0.00020 -0.00001 0.00023 -0.00020 0.00039 0.00056 -0.00034 -0.00057 0.00001 -0.00005 0.00026 0.00050 0.00001 0.00001 -0.00025 -0.00069 -0.00022 -0.00031 -0.00002 0.00108 -0.00001 -0.00001 -0.00003 -0.00003 0.00006 0.00001 0.00004 -0.00004 0.00004 0.00001 -0.00024 -0.00017 -0.00019 0.00008 0.00004 0.00019 0.00001 0.00024 -0.00029 -0.00022 0.00040 0.00014 -0.00094 -0.00061 -0.00074 -0.00064 -0.00031 -0.00044 0.00001 0.00038 0.00026 0.00063 -0.00012 0.00019 -0.00026 0.00005 -0.00045 -0.00001 -0.00048 -0.00004 -0.00004 -0.00010 -0.00024 -0.00030 0.00013 -0.00099 -0.00039 -0.00151 -0.00001 -0.00113 0.00059 0.00056 0.00052 0.00084 0.00081 0.00078 0.00011 0.00008 0.00004 0.00037 0.00001 -0.00015 -0.00051 1.94308 1.94481 1.91680 2.88432 2.87460 1.82541 1.85547 1.83492 3.27428 3.44558 2.97761 1.82481 3.48734 2.75172 1.87307 1.83964 1.82461 3.25029 1.87063 1.82556 1.82423 1.85066 2.68203 2.66494 2.70293 1.90009 1.89146 1.89330 1.79731 1.72740 1.72977 1.95404 1.67353 2.07956 1.83423 1.95916 1.92658 1.92847 1.81791 1.84833 1.83621 1.87460 1.94085 1.87282 1.91705 1.84472 1.91796 1.61535 1.82887 1.88426 1.95298 1.94045 1.90705 1.89397 1.88422 3.13704 3.17193 2.91545 3.12162 2.98336 3.08418 3.02086 3.17502 3.11976 3.04972 3.11285 3.19199 3.15085 3.24705 2.66277 0.76771 -1.27315 -1.55619 2.83193 0.79107 2.30822 -1.99806 -1.92882 0.04808 2.03959 0.03575 -0.02564 -2.02948 -1.01799 0.99604 0.79847 2.81250 1.43848 -0.39704 -3.10537 1.34230 -1.21860 -3.13582 3.06128 1.14406 0.92531 -0.99192 0.58015 2.67932 -1.49543 2.91355 -1.27047 0.83796 -1.32963 0.76954 2.87797 -0.06282 1.97577 1.92780 -2.31680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000012 0.001661 0.000464 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.856095e-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 1 1 1 2 3 4 5 5 5 6 7 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 12 19 8 10 21 22 12 14 15 17 17 18 20 21 23 24 25 1.0282 1.0292 1.0143 1.5265 1.521 0.966 0.9819 0.971 1.7327 1.8234 1.5758 0.9656 1.8451 1.4561 0.9912 0.9735 0.9655 1.7198 0.9899 0.966 0.9653 0.9793 1.4193 1.4102 1.4304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 8 10 10 21 2 2 4 14 14 15 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 21 22 21 22 22 4 12 12 15 17 17 17 18 18 20 21 21 23 24 25 24 25 25 108.8587 108.3758 108.4662 102.9789 98.9595 99.1201 111.9355 95.8543 119.17 105.1262 112.2513 110.3878 110.4782 104.1303 105.9008 105.2064 107.4208 111.2421 107.3175 109.8569 105.6957 109.8288 92.553 104.7871 107.962 111.8995 111.1762 109.2657 108.514 107.9604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 1 5 13 7 1 1 5 1 5 13 2 3 6 8 12 17 21 2 3 6 8 12 17 11 16 19 7 11 16 19 11 16 19 7 11 16 18 9 1 5 7 7 4 18 9 1 5 7 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.7367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.7375 167.0567 178.8655 170.945 176.7061 173.0804 181.9042 178.749 174.7221 178.3699 182.9002 180.5077 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 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 12 12 8 8 10 10 22 22 8 8 8 10 10 10 21 21 21 14 14 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 7 7 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 16 16 16 10 21 22 10 21 22 4 12 4 12 17 18 17 18 2 4 2 4 20 21 20 21 6 20 6 20 6 20 23 24 25 23 24 25 23 24 25 3 18 3 152.6194 44.0211 -72.9035 -89.1266 162.2751 45.3505 132.2508 -114.5019 -110.5283 2.719 116.8669 2.0378 -1.4541 -116.2832 -58.3006 57.0693 45.7765 161.1464 82.4208 -22.7426 -177.9111 76.9255 -69.8284 -179.613 175.4209 65.6364 53.0166 -56.7679 33.2066 153.4816 -85.712 166.8857 -72.8394 47.967 -76.1882 44.0868 164.8931 -3.6202 113.2026 110.4639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0256070575 PCM SMD-Coulomb. 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0.7155410 0.5759316 0.3875656 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= 1.93D-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 3.60632067e-02 1.16428483e+00 -1.98360221e+00 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 0.000468835 0.000592515 0.000982464 -0.002221989 0.000345773 0.001463371 0.001500879 -0.002283050 0.000694070 0.002447362 -0.001052861 0.001204910 0.002501236 -0.000092603 -0.001516272 -0.000112630 -0.001393731 0.000309840 0.001561601 -0.001436926 0.001063503 -0.000506294 -0.000395903 -0.000867428 -0.004374431 0.002108053 -0.000492710 -0.001065458 -0.000165851 -0.000211307 0.001449296 0.001124400 -0.001169159 0.000472000 0.000036369 0.000106093 -0.000158615 0.002389696 -0.000683924 0.000192590 -0.004940849 -0.001924058 -0.001443889 0.000796170 0.003033204 0.000097700 0.002454837 0.001284963 -0.000799660 0.000430773 -0.000027437 0.001218082 0.000957288 -0.002701104 0.003123413 -0.000849801 0.000213212 -0.001213419 -0.002715012 -0.002294143 -0.003052687 0.003309586 0.002211174 0.005013467 -0.001752218 0.006461369 0.006473166 0.006777336 -0.005501284 -0.003279853 -0.009050519 -0.005604866 -0.008290703 0.004806528 0.003965517 0.009050519 0.002843981 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074281044850 -860.074282235072 -0.000001190221 -860.074282220239 0.000000014833 -860.074282259711 -0.000000039472 -860.074282259962 -0.000000000251 -860.074282259988 -0.000000000025 -860.074282260 6 8.572752508471e+02 -3.632974449226e+03 1.118875676825e+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) PT20710.100S Tue Apr 25 07:00:50 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 -0.755559 0.543042 0.538980 0.326518 -0.670538 0.395761 -0.822916 0.483357 0.292074 0.323908 -0.758720 0.448068 -0.681966 0.352405 0.321414 -0.738471 0.461551 0.312565 -0.715679 0.313713 0.403861 0.989326 -0.444380 -0.451037 -0.467277 -0.00000 -24.64748 -24.64681 -24.63852 -19.17408 -19.13606 -19.13589 -19.13351 -19.13215 -19.12626 -19.12189 -6.85802 -1.19938 -1.15801 -1.15226 -1.07843 -1.02981 -1.02587 -1.02191 -1.01465 -1.01060 -1.00272 -0.58099 -0.57614 -0.57422 -0.54771 -0.54265 -0.54159 -0.53510 -0.53175 -0.52082 -0.50105 -0.49697 -0.44493 -0.43363 -0.42958 -0.41816 -0.41466 -0.40884 -0.40583 -0.39906 -0.39508 -0.38612 -0.38143 -0.37021 -0.36581 -0.34141 -0.33572 -0.33169 -0.33015 -0.32386 -0.32215 -0.00610 0.01788 0.02529 0.03155 0.06078 0.06761 0.07376 0.09540 0.10544 0.10966 0.12102 0.12886 0.13441 0.13714 0.15016 0.15128 0.15466 0.15626 0.16601 0.17366 0.18093 0.18622 0.19101 0.19901 0.20323 0.20857 0.21703 0.22181 0.23012 0.23303 0.23814 0.24331 0.25178 0.26048 0.26578 0.26825 0.27699 0.28270 0.28324 0.29000 0.29386 0.29961 0.30610 0.31299 0.31970 0.32205 0.33366 0.33457 0.33863 0.36065 0.36770 0.37308 0.38159 0.39757 0.41674 0.42739 0.44757 0.45718 0.47772 0.48411 0.49825 0.50611 0.50907 0.52613 0.53449 0.53766 0.55091 0.55691 0.58136 0.58762 0.58772 0.59865 0.61693 0.63228 0.64918 0.66644 0.67559 0.68789 0.71219 0.77116 0.91140 0.93468 0.94757 0.96380 0.96933 0.97764 0.98222 0.99601 1.00721 1.01164 1.02994 1.03829 1.04140 1.05465 1.07533 1.08028 1.09238 1.10086 1.11277 1.11827 1.12927 1.17456 1.19417 1.20590 1.21646 1.25132 1.26190 1.26907 1.27766 1.29693 1.30467 1.32434 1.33294 1.35273 1.36003 1.36523 1.36980 1.37434 1.38335 1.39681 1.40310 1.41100 1.42290 1.43138 1.43857 1.45237 1.46424 1.46919 1.48377 1.49537 1.51067 1.53182 1.53471 1.57009 1.58056 1.60224 1.61456 1.62163 1.65223 1.65510 1.68613 1.70606 1.70907 1.73498 1.74607 1.78619 1.81314 1.88506 1.89485 1.95155 2.00621 2.01056 2.01862 2.03281 2.04958 2.07114 2.10723 2.13237 2.18720 2.21257 2.25366 2.26399 2.29285 2.30226 2.33697 2.36781 2.37143 2.43464 2.45603 2.50399 2.57503 2.59471 2.61610 2.63410 2.68443 2.70584 2.71217 2.73302 2.73895 2.77996 2.78884 2.81536 2.84547 2.84653 3.07787 3.09483 3.09976 3.10244 3.10878 3.12869 3.14201 3.15125 3.15877 3.16776 3.18007 3.20247 3.21838 3.28193 3.28503 3.29439 3.30260 3.32046 3.32881 3.36462 3.51170 3.53242 3.65403 3.68361 3.71423 3.73030 3.74538 3.78365 3.80406 3.80924 3.82044 3.83776 3.84579 3.86418 3.87451 3.88283 3.90177 3.90487 3.90943 3.91431 3.93510 3.94066 3.96280 3.96714 4.09481 4.22300 4.23975 4.36352 4.64481 4.65798 4.95770 4.98246 4.99059 5.02433 5.03270 5.09476 5.15942 5.31183 5.36999 5.38849 5.39932 5.40855 5.44957 5.55653 5.64256 5.65118 5.65309 5.67923 5.69409 5.75870 5.77087 6.31942 6.32854 6.35197 6.40166 6.41546 6.44552 6.50089 6.61919 6.64705 14.54863 49.86242 49.88055 49.89084 49.90621 49.92288 49.94199 49.96760 66.82749 66.85205 66.85721 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 -0.745998 0.516387 0.546101 0.332233 -0.670878 0.372074 -0.845965 0.539976 0.291227 0.339579 -0.755230 0.437298 -0.693782 0.342052 0.326819 -0.739446 0.447062 0.323365 -0.722344 0.318592 0.399679 0.994126 -0.465881 -0.442743 -0.444304 -0.00000 9.13012383e-01 1.77830264e+00 -2.17837266e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3206 4.5200 -5.5369 7.5148 -63.3086 -70.8195 -72.2991 0.1421 2.5528 8.3540 5.5004 -2.0104 -3.4900 0.1421 2.5528 8.3540 50.9691 60.1160 -14.7134 -19.8934 -14.7571 -29.6850 17.5340 -17.3786 -9.9003 17.1117 -1512.1417 -1229.8037 -363.9968 -12.5211 -29.0745 -60.3601 10.4351 8.3379 22.7894 -399.9983 -415.9068 -267.4969 59.4277 69.3110 23.6358 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0742823 6.947E-9 1.832E-5 0.7170389,5.4845565,-6.2015954,-0.4671034,-4.4061141,-0.9359423 C01 [X(B1F3H14O7)] 0.7839051 0.5582782 2.795546 0.000004644 0.000046162 -0.000022378 0.000016283 -0.000012759 -0.000009027 0.000019739 -0.000037884 0.000002485 0.000007747 -0.000017283 -0.000017995 0.000009027 -0.000010004 -0.000016077 -0.000018638 -0.000007713 0.000015787 0.000040740 0.000023662 0.000046757 -0.000022923 -0.000017029 -0.000011756 -0.000012777 0.000000025 0.000009896 -0.000006823 -0.000004218 -0.000003579 -0.000001584 -0.000014849 0.000031967 -0.000020770 -0.000019839 -0.000023289 -0.000005659 0.000012169 -0.000018174 0.000004978 0.000009961 0.000005086 0.000033413 0.000023772 0.000014343 0.000002476 0.000011671 0.000007999 0.000010987 0.000011366 0.000000821 0.000020229 -0.000001624 -0.000004946 -0.000004962 -0.000007647 -0.000013256 -0.000019237 -0.000010615 0.000014885 -0.000020633 -0.000000570 0.000001086 -0.000026803 0.000055945 -0.000015808 -0.000003408 -0.000012592 0.000008316 -0.000021252 -0.000013893 -0.000001402 0.000015206 -0.000006215 -0.000001743 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:1.2107,.5938,1.5274;2.0021,.6327,.8721;.7797,1.5267,1.5843;3.9393,.2735,.2292;2.066,-.9237,-2.0386;1.9432,-1.7251,-1.4847;-.505,-1.1016,.5847;.5235,-.0558,1.1607;1.1845,-.5166,-2.0316;-1.0341,-1.509,1.2822;3.1461,.6856,-.1371;2.8473,.0927,-.873;-2.3997,2.5667,.7934;-2.4563,1.6486,.4745;-3.0477,2.6274,1.5067;.1253,2.8932,1.7178;-.8018,2.8101,1.3808;.5612,3.5245,1.1307;1.4833,-2.9351,-.2005;1.0452,-3.6933,-.6069;.7532,-2.3723,.1302;-1.3064,-.743,-.577;-.5254,.108,-1.4018;-1.6969,-1.878,-1.3173;-2.4904,-.0396,-.1908; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF84 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:1.2107,.5938,1.5274;2.0021,.6327,.8721;.7797,1.5267,1.5843;3.9393,.2735,.2292;2.066,-.9237,-2.0386;1.9432,-1.7251,-1.4847;-.505,-1.1016,.5847;.5235,-.0558,1.1607;1.1845,-.5166,-2.0316;-1.0341,-1.509,1.2822;3.1461,.6856,-.1371;2.8473,.0927,-.873;-2.3997,2.5667,.7934;-2.4563,1.6486,.4745;-3.0477,2.6274,1.5067;.1253,2.8932,1.7178;-.8018,2.8101,1.3808;.5612,3.5245,1.1307;1.4833,-2.9351,-.2005;1.0452,-3.6933,-.6069;.7532,-2.3723,.1302;-1.3064,-.743,-.577;-.5254,.108,-1.4018;-1.6969,-1.878,-1.3173;-2.4904,-.0396,-.1908; Optimization 7H2O-BF3/ CONF84 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/CONF84/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 1 1 1 2 3 4 5 5 5 6 7 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 12 19 8 10 21 22 12 14 15 17 17 18 20 21 23 24 25 1.0282 1.0292 1.0143 1.5265 1.521 0.966 0.9819 0.971 1.7327 1.8234 1.5758 0.9656 1.8451 1.4561 0.9912 0.9735 0.9655 1.7198 0.9899 0.966 0.9653 0.9793 1.4193 1.4102 1.4304 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 8 10 10 21 2 2 4 14 14 15 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 21 22 21 22 22 4 12 12 15 17 17 17 18 18 20 21 21 23 24 25 24 25 25 108.8587 108.3758 108.4662 102.9789 98.9595 99.1201 111.9355 95.8543 119.17 105.1262 112.2513 110.3878 110.4782 104.1303 105.9008 105.2064 107.4208 111.2421 107.3175 109.8569 105.6957 109.8288 92.553 104.7871 107.962 111.8995 111.1762 109.2657 108.514 107.9604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 5 13 7 1 1 5 1 5 13 7 2 3 6 8 12 17 21 2 3 6 8 12 17 21 11 16 19 7 11 16 19 11 16 19 7 11 16 19 18 9 1 5 7 7 4 18 9 1 5 7 7 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.7367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.7375 167.0567 178.8655 170.945 176.7061 173.0804 181.9042 178.749 174.7221 178.3699 182.9002 180.5077 186.0343 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 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 12 12 8 8 10 10 22 22 8 8 8 10 10 10 21 21 21 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 7 7 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 16 16 16 16 10 21 22 10 21 22 4 12 4 12 17 18 17 18 2 4 2 4 20 21 20 21 6 20 6 20 6 20 23 24 25 23 24 25 23 24 25 3 18 3 18 152.6194 44.0211 -72.9035 -89.1266 162.2751 45.3505 132.2508 -114.5019 -110.5283 2.719 116.8669 2.0378 -1.4541 -116.2832 -58.3006 57.0693 45.7765 161.1464 82.4208 -22.7426 -177.9111 76.9255 -69.8284 -179.613 175.4209 65.6364 53.0166 -56.7679 33.2066 153.4816 -85.712 166.8857 -72.8394 47.967 -76.1882 44.0868 164.8931 -3.6202 113.2026 110.4639 -132.7133 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00035 0.00115 0.00146 0.00287 0.00357 0.00372 0.00467 0.00495 0.00699 0.00799 0.00855 0.00952 0.01049 0.01071 0.01120 0.01222 0.01302 0.01369 0.01484 0.01674 0.01724 0.01934 0.02051 0.02208 0.02234 0.02313 0.02413 0.02447 0.02641 0.02948 0.03023 0.03328 0.03541 0.04043 0.05006 0.05736 0.06119 0.06366 0.06642 0.06770 0.07019 0.07559 0.08053 0.08841 0.11612 0.15900 0.17614 0.18336 0.22242 0.26400 0.27426 0.33988 0.35241 0.36260 0.37001 0.38648 0.42846 0.44742 0.45460 0.47324 0.48203 0.49823 0.52250 0.52348 0.52387 0.52597 0.52681 1.53422 Angle between quadratic step and forces= 80.05 degrees. 1 2 3 0.00508775 0.00001093 0.00000000 0.00000839 0.00000137 0.00000137 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 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 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 1.94303 1.94491 1.91675 2.88469 2.87423 1.82541 1.85547 1.83492 3.27427 3.44567 2.97784 1.82481 3.48672 2.75168 1.87309 1.83964 1.82461 3.24999 1.87066 1.82556 1.82423 1.85069 2.68205 2.66485 2.70301 1.89994 1.89152 1.89309 1.79732 1.72717 1.72997 1.95364 1.67297 2.07991 1.83480 1.95915 1.92663 1.92821 1.81742 1.84832 1.83620 1.87485 1.94154 1.87304 1.91736 1.84474 1.91687 1.61535 1.82888 1.88429 1.95302 1.94039 1.90705 1.89393 1.88426 3.13700 3.17192 2.91569 3.12179 2.98355 3.08410 3.02082 3.17483 3.11976 3.04948 3.11314 3.19221 3.15045 3.24691 2.66371 0.76831 -1.27241 -1.55555 2.83224 0.79152 2.30821 -1.99844 -1.92908 0.04745 2.03971 0.03557 -0.02538 -2.02953 -1.01754 0.99605 0.79895 2.81254 1.43851 -0.39693 -3.10513 1.34260 -1.21874 -3.13484 3.06167 1.14557 0.92531 -0.99079 0.57956 2.67876 -1.49596 2.91270 -1.27129 0.83718 -1.32973 0.76946 2.87793 -0.06318 1.97576 1.92796 -2.31628 -0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00003 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00047 0.00023 -0.00093 0.00156 0.00002 -0.00002 0.00003 -0.00082 0.00027 -0.00135 0.00001 -0.00006 0.00023 0.00013 -0.00000 0.00001 0.00077 -0.00004 -0.00001 -0.00001 0.00001 -0.00007 0.00004 -0.00016 0.00048 0.00001 0.00032 0.00004 -0.00084 0.00073 0.00045 0.00217 -0.00022 -0.00268 -0.00019 0.00041 0.00039 -0.00042 -0.00016 -0.00012 -0.00111 -0.00356 0.00055 -0.00034 -0.00006 0.00289 -0.00084 0.00008 -0.00009 -0.00011 -0.00002 0.00013 0.00005 0.00004 0.00033 0.00027 -0.00119 -0.00067 0.00060 -0.00001 -0.00049 0.00043 0.00034 0.00104 -0.00026 -0.00120 0.00081 0.00010 -0.00640 -0.00446 -0.00619 -0.00576 -0.00382 -0.00555 0.00706 0.00669 0.00765 0.00727 -0.00234 -0.00249 -0.00292 -0.00307 -0.00554 -0.00562 -0.00545 -0.00553 0.00116 0.00120 0.00171 0.00175 0.00013 -0.00262 -0.00052 -0.00326 0.00094 -0.00180 0.00177 0.00181 0.00177 0.00202 0.00205 0.00202 -0.00119 -0.00115 -0.00118 0.00677 0.00686 0.00413 0.00422 0.00016 -0.00047 0.00023 -0.00093 0.00156 0.00002 -0.00002 0.00003 -0.00082 0.00027 -0.00135 0.00001 -0.00006 0.00023 0.00013 -0.00000 0.00001 0.00077 -0.00004 -0.00001 -0.00001 0.00001 -0.00007 0.00004 -0.00016 0.00049 0.00001 0.00032 0.00004 -0.00084 0.00073 0.00045 0.00216 -0.00022 -0.00268 -0.00019 0.00041 0.00039 -0.00043 -0.00016 -0.00013 -0.00111 -0.00356 0.00055 -0.00034 -0.00006 0.00289 -0.00084 0.00008 -0.00009 -0.00011 -0.00002 0.00013 0.00005 0.00004 0.00034 0.00027 -0.00119 -0.00068 0.00059 -0.00001 -0.00049 0.00043 0.00034 0.00105 -0.00026 -0.00120 0.00081 0.00009 -0.00640 -0.00446 -0.00619 -0.00576 -0.00382 -0.00555 0.00706 0.00668 0.00765 0.00727 -0.00234 -0.00249 -0.00292 -0.00307 -0.00554 -0.00562 -0.00545 -0.00553 0.00116 0.00120 0.00171 0.00175 0.00013 -0.00262 -0.00051 -0.00326 0.00094 -0.00180 0.00177 0.00181 0.00177 0.00202 0.00205 0.00202 -0.00119 -0.00115 -0.00118 0.00677 0.00686 0.00413 0.00422 1.94319 1.94445 1.91699 2.88376 2.87578 1.82544 1.85545 1.83495 3.27344 3.44594 2.97650 1.82482 3.48666 2.75191 1.87322 1.83964 1.82461 3.25075 1.87062 1.82556 1.82422 1.85070 2.68198 2.66489 2.70284 1.90043 1.89152 1.89342 1.79736 1.72633 1.73071 1.95409 1.67514 2.07969 1.83212 1.95896 1.92704 1.92860 1.81699 1.84816 1.83607 1.87373 1.93798 1.87360 1.91703 1.84468 1.91976 1.61451 1.82896 1.88421 1.95291 1.94037 1.90718 1.89398 1.88430 3.13733 3.17218 2.91450 3.12112 2.98414 3.08409 3.02033 3.17526 3.12010 3.05052 3.11288 3.19101 3.15127 3.24701 2.65731 0.76385 -1.27859 -1.56131 2.82841 0.78597 2.31527 -1.99175 -1.92144 0.05473 2.03737 0.03308 -0.02830 -2.03260 -1.02308 0.99043 0.79350 2.80701 1.43967 -0.39574 -3.10342 1.34436 -1.21861 -3.13746 3.06116 1.14231 0.92626 -0.99259 0.58134 2.68057 -1.49418 2.91472 -1.26923 0.83920 -1.33092 0.76831 2.87675 -0.05641 1.98262 1.93209 -2.31206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000012 0.016431 0.005088 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.006323e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 796.7628791660 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) -0.0250697736 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.028208 0.000000 1.029204 1.673497 0.000000 3.038600 2.072460 3.659168 0.000000 3.968739 3.301332 4.558957 3.175822 0.000000 3.871308 3.334289 4.620241 3.304058 0.981872 0.000000 2.589745 3.061994 3.091506 4.665745 3.677378 3.265715 0.000000 1.014301 1.656373 1.658126 3.555826 3.656203 3.435152 1.575805 0.000000 3.728265 3.228101 4.172877 3.650271 0.970998 1.528122 3.168776 3.292328 0.000000 3.085612 3.738086 3.549155 5.387083 4.580456 4.070221 0.965650 2.133664 4.109480 0.000000 2.554418 1.526513 3.044758 0.965968 2.715239 3.012472 4.128691 3.018674 2.980347 4.930033 0.000000 2.948159 2.012829 3.517014 1.562115 1.732668 2.120402 3.845654 3.091605 2.116203 4.719689 0.991197 0.000000 4.179237 4.808555 3.437382 6.764582 6.336040 6.516910 4.133951 3.944271 5.507567 4.326120 5.929638 6.035574 0.000000 3.958284 4.589905 3.423144 6.546330 5.777858 5.880157 3.373907 3.500689 4.921768 3.556103 5.717405 5.688977 0.973498 0.000000 4.719087 5.466405 3.983260 7.482658 7.164414 7.266479 4.606595 4.480240 6.349396 4.606010 6.695958 6.843823 0.965541 1.540474 0.000000 2.549794 3.057316 1.520975 4.860508 5.696071 5.906726 4.199938 3.027463 5.177437 4.573128 4.176022 4.686555 2.708666 3.123995 3.191103 0.000000 2.997271 3.586308 2.046860 5.498913 5.818778 6.026177 4.002939 3.165188 5.163014 4.326541 4.733246 5.077370 1.719819 2.215393 2.256838 0.989909 0.000000 3.027917 3.241229 2.060289 4.774171 5.665262 6.025664 4.778659 3.580644 5.168993 5.282456 4.043299 4.584531 3.130198 3.613123 3.737657 0.966047 1.559032 0.000000 3.938650 3.761450 4.856710 4.063472 2.786311 1.823369 2.816298 3.326278 3.048100 3.251023 3.984794 3.388246 6.806960 6.081629 7.374647 6.284301 6.381968 6.659447 0.000000 4.791828 4.670857 5.667411 4.980993 3.280597 2.334673 3.246536 4.077688 3.484332 3.558522 4.879492 4.201435 7.281188 6.478141 7.821157 7.044988 7.046772 7.439742 0.965341 0.000000 3.310466 3.337655 4.161359 4.142625 2.919818 2.107811 1.845092 2.545712 2.881440 2.294930 3.892105 3.386417 5.896956 5.156278 6.429504 5.535328 5.553339 5.984135 0.979342 1.540642 0.000000 3.542828 3.865054 3.764911 5.403771 3.679901 3.513996 1.456128 2.615383 2.893322 2.029209 4.696785 4.247238 3.745350 2.854489 4.328263 4.531902 4.088153 4.961453 3.567786 3.772953 2.719671 0.000000 3.439499 3.440053 3.554192 4.756148 2.860964 3.075868 2.325795 2.773610 1.926230 3.174451 3.925972 3.413885 3.791707 3.102009 4.600916 4.232301 3.888568 4.389361 3.838991 4.189089 3.183300 1.419281 0.000000 4.759835 4.977872 5.113133 6.227934 3.948415 3.647108 2.375007 3.793462 3.265859 2.707884 5.605348 4.972963 4.970341 4.027968 5.486192 5.941070 5.482687 6.346532 3.532394 3.364388 2.888300 1.410176 2.307315 0.000000 4.129379 4.665225 4.037037 6.451026 4.995681 4.916524 2.381394 3.303064 4.137729 2.539684 5.683291 5.382744 2.787381 1.814908 3.210115 4.368752 3.666411 4.874566 4.916740 5.101348 4.008207 1.430369 2.312914 2.297503 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:.2717,1.7739,-1.0711;-.4125,2.2207,-.4469;1.2173,1.9365,-.6989;-2.0701,3.3738,.0197;-2.5909,.5589,1.3948;-2.8909,.2136,.5259;-.2299,-.7667,-1.0935;.0956,.775,-1.0758;-1.7642,.0733,1.5487;.0478,-1.1846,-1.9186;-1.4258,2.8457,.5086;-1.9276,2.071,.8697;3.6047,-.2908,.3759;2.8722,-.9141,.225;4.2934,-.5536,-.2477;2.6344,2.1719,-.1989;3.0177,1.2877,.0272;2.6117,2.6668,.6304;-3.0188,-.3874,-1.1908;-3.4373,-1.2573,-1.2029;-2.0584,-.5713,-1.2443;.0995,-1.575,.072;-.06,-.7645,1.2261;-.7344,-2.7071,.1796;1.4549,-2.029,.0196; 0.7155410 0.5759316 0.3875656 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= 1.93D-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 -860.074282260005 -860.074282260 1 8.572752563440e+02 -3.632974454061e+03 1.118875676163e+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= 3.50D+01 9.69D-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= 1.66D+00 1.21D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.66D-02 1.66D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.36D-05 1.02D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.35D-07 4.34D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.72D-10 1.51D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.48D-13 3.55D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.88D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.13D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.386 0.102 95.103 -0.287 1.760 87.933 90.410 -0.034 89.497 -0.286 2.254 83.250 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3864.800S Tue Apr 25 07:08:55 2023 -24.64748 -24.64681 -24.63852 -19.17408 -19.13606 -19.13589 -19.13351 -19.13215 -19.12626 -19.12189 -6.85802 -1.19938 -1.15801 -1.15226 -1.07843 -1.02981 -1.02587 -1.02191 -1.01465 -1.01060 -1.00272 -0.58099 -0.57614 -0.57422 -0.54771 -0.54265 -0.54159 -0.53510 -0.53175 -0.52082 -0.50105 -0.49697 -0.44493 -0.43363 -0.42958 -0.41816 -0.41466 -0.40884 -0.40583 -0.39906 -0.39508 -0.38612 -0.38143 -0.37021 -0.36581 -0.34141 -0.33572 -0.33169 -0.33015 -0.32386 -0.32215 -0.00610 0.01788 0.02529 0.03155 0.06078 0.06761 0.07376 0.09540 0.10544 0.10966 0.12102 0.12886 0.13441 0.13714 0.15016 0.15128 0.15466 0.15626 0.16601 0.17366 0.18093 0.18622 0.19101 0.19901 0.20323 0.20857 0.21703 0.22181 0.23012 0.23303 0.23814 0.24331 0.25178 0.26048 0.26578 0.26825 0.27699 0.28270 0.28324 0.29000 0.29386 0.29961 0.30610 0.31299 0.31970 0.32205 0.33366 0.33457 0.33863 0.36065 0.36770 0.37308 0.38159 0.39757 0.41674 0.42739 0.44757 0.45718 0.47772 0.48411 0.49825 0.50611 0.50907 0.52613 0.53449 0.53766 0.55091 0.55691 0.58136 0.58762 0.58772 0.59865 0.61693 0.63228 0.64918 0.66644 0.67559 0.68789 0.71219 0.77116 0.91140 0.93468 0.94757 0.96380 0.96933 0.97764 0.98222 0.99601 1.00721 1.01164 1.02994 1.03829 1.04140 1.05465 1.07533 1.08028 1.09238 1.10086 1.11277 1.11827 1.12927 1.17456 1.19417 1.20590 1.21646 1.25132 1.26190 1.26907 1.27766 1.29693 1.30467 1.32434 1.33294 1.35273 1.36003 1.36523 1.36980 1.37434 1.38335 1.39681 1.40310 1.41100 1.42290 1.43138 1.43857 1.45237 1.46424 1.46919 1.48377 1.49537 1.51067 1.53182 1.53471 1.57009 1.58056 1.60224 1.61456 1.62163 1.65223 1.65510 1.68613 1.70606 1.70907 1.73498 1.74607 1.78619 1.81314 1.88506 1.89485 1.95155 2.00621 2.01056 2.01862 2.03281 2.04958 2.07114 2.10723 2.13237 2.18720 2.21257 2.25366 2.26399 2.29285 2.30226 2.33697 2.36781 2.37143 2.43464 2.45603 2.50399 2.57503 2.59471 2.61610 2.63410 2.68443 2.70584 2.71217 2.73302 2.73895 2.77996 2.78884 2.81536 2.84547 2.84653 3.07787 3.09483 3.09976 3.10244 3.10878 3.12869 3.14201 3.15125 3.15877 3.16776 3.18007 3.20247 3.21838 3.28193 3.28503 3.29439 3.30260 3.32046 3.32881 3.36462 3.51170 3.53242 3.65403 3.68361 3.71423 3.73030 3.74538 3.78365 3.80406 3.80924 3.82044 3.83776 3.84579 3.86418 3.87451 3.88283 3.90177 3.90487 3.90943 3.91431 3.93510 3.94066 3.96280 3.96714 4.09481 4.22300 4.23975 4.36352 4.64481 4.65798 4.95770 4.98246 4.99059 5.02433 5.03270 5.09476 5.15942 5.31183 5.36999 5.38849 5.39932 5.40855 5.44957 5.55653 5.64256 5.65118 5.65309 5.67923 5.69409 5.75870 5.77087 6.31942 6.32854 6.35197 6.40166 6.41546 6.44552 6.50089 6.61919 6.64705 14.54863 49.86242 49.88055 49.89084 49.90621 49.92288 49.94199 49.96760 66.82749 66.85205 66.85721 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 -0.745999 0.516387 0.546102 0.332233 -0.670878 0.372074 -0.845965 0.539976 0.291227 0.339579 -0.755230 0.437298 -0.693782 0.342052 0.326819 -0.739446 0.447062 0.323365 -0.722344 0.318592 0.399679 0.994126 -0.465881 -0.442743 -0.444303 -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 0.856466 -0.007577 -0.506386 0.014302 -0.024911 0.030980 -0.004072 0.994126 -0.465881 -0.442743 -0.444303 -0.00000 9.13012425e-01 1.77830239e+00 -2.17837262e+00 9.63860924e+01 1.01731566e-01 9.51034558e+01 -2.86544177e-01 1.75969700e+00 8.79333596e+01 -13.6105 -0.0010 -0.0007 0.0005 2.8869 14.2920 17.6636 24.1791 38.3765 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 15.2673 23.9313 37.7296 47.9233 59.2662 68.1749 76.9139 87.0400 119.5150 141.1300 157.0197 174.0938 202.0597 220.7486 229.6760 241.5529 252.0629 266.9811 300.0069 311.5183 313.5949 331.1504 345.4251 361.5053 378.7625 386.3992 423.1333 449.2362 456.6148 496.8462 501.4385 517.1482 519.4247 571.3002 605.6484 669.7037 740.0501 757.6560 802.9039 829.9127 895.6133 925.8433 942.2728 960.0009 990.8250 1004.4718 1139.7006 1304.1360 1603.1056 1606.4793 1625.4451 1628.5538 1654.0839 1720.5135 1752.2476 2492.5667 2616.7925 2879.5253 3269.2372 3300.5132 3458.9822 3528.4567 3653.3681 3720.0681 3811.6361 3815.9424 3817.6883 3829.9171 3830.4789 6.8578 5.0498 11.1309 6.0900 7.5364 5.3533 6.3567 6.9966 7.0323 6.8586 6.5250 6.8669 6.7375 6.2498 6.3809 5.4982 1.0871 1.0970 4.2459 2.7821 2.2687 1.2440 1.1874 2.7626 1.2648 1.7155 1.4084 1.0938 1.1001 5.0655 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-0.000018637 -0.000007702 0.000015778 0.000040764 0.000023665 0.000046771 -0.000022955 -0.000017054 -0.000011781 -0.000012759 0.000000018 0.000009893 -0.000006825 -0.000004222 -0.000003573 -0.000001589 -0.000014839 0.000031982 -0.000020777 -0.000019850 -0.000023300 -0.000005652 0.000012175 -0.000018172 0.000004977 0.000009955 0.000005084 0.000033412 0.000023773 0.000014345 0.000002484 0.000011654 0.000008011 0.000010972 0.000011363 0.000000817 0.000020237 -0.000001618 -0.000004956 -0.000004956 -0.000007649 -0.000013249 -0.000019239 -0.000010620 0.000014882 -0.000020636 -0.000000565 0.000001083 -0.000026853 0.000055925 -0.000015780 -0.000003383 -0.000012555 0.000008286 -0.000021252 -0.000013906 -0.000001411 0.000015212 -0.000006215 -0.000001746 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:1.2107,.5938,1.5274;2.0021,.6327,.8721;.7797,1.5267,1.5843;3.9393,.2735,.2292;2.066,-.9237,-2.0386;1.9432,-1.7251,-1.4847;-.505,-1.1016,.5847;.5235,-.0558,1.1607;1.1845,-.5166,-2.0316;-1.0341,-1.509,1.2822;3.1461,.6856,-.1371;2.8473,.0927,-.873;-2.3997,2.5667,.7934;-2.4563,1.6486,.4745;-3.0477,2.6274,1.5067;.1253,2.8932,1.7178;-.8018,2.8101,1.3808;.5612,3.5245,1.1307;1.4833,-2.9351,-.2005;1.0452,-3.6933,-.6069;.7532,-2.3723,.1302;-1.3064,-.743,-.577;-.5254,.108,-1.4018;-1.6969,-1.878,-1.3173;-2.4904,-.0396,-.1908; 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:1.2107,.5938,1.5274;2.0021,.6327,.8721;.7797,1.5267,1.5843;3.9393,.2735,.2292;2.066,-.9237,-2.0386;1.9432,-1.7251,-1.4847;-.505,-1.1016,.5847;.5235,-.0558,1.1607;1.1845,-.5166,-2.0316;-1.0341,-1.509,1.2822;3.1461,.6856,-.1371;2.8473,.0927,-.873;-2.3997,2.5667,.7934;-2.4563,1.6486,.4745;-3.0477,2.6274,1.5067;.1253,2.8932,1.7178;-.8018,2.8101,1.3808;.5612,3.5245,1.1307;1.4833,-2.9351,-.2005;1.0452,-3.6933,-.6069;.7532,-2.3723,.1302;-1.3064,-.743,-.577;-.5254,.108,-1.4018;-1.6969,-1.878,-1.3173;-2.4904,-.0396,-.1908; 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/ CONF84 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 51 796.7628791660 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) -0.0250697736 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.028208 0.000000 1.029204 1.673497 0.000000 3.038600 2.072460 3.659168 0.000000 3.968739 3.301332 4.558957 3.175822 0.000000 3.871308 3.334289 4.620241 3.304058 0.981872 0.000000 2.589745 3.061994 3.091506 4.665745 3.677378 3.265715 0.000000 1.014301 1.656373 1.658126 3.555826 3.656203 3.435152 1.575805 0.000000 3.728265 3.228101 4.172877 3.650271 0.970998 1.528122 3.168776 3.292328 0.000000 3.085612 3.738086 3.549155 5.387083 4.580456 4.070221 0.965650 2.133664 4.109480 0.000000 2.554418 1.526513 3.044758 0.965968 2.715239 3.012472 4.128691 3.018674 2.980347 4.930033 0.000000 2.948159 2.012829 3.517014 1.562115 1.732668 2.120402 3.845654 3.091605 2.116203 4.719689 0.991197 0.000000 4.179237 4.808555 3.437382 6.764582 6.336040 6.516910 4.133951 3.944271 5.507567 4.326120 5.929638 6.035574 0.000000 3.958284 4.589905 3.423144 6.546330 5.777858 5.880157 3.373907 3.500689 4.921768 3.556103 5.717405 5.688977 0.973498 0.000000 4.719087 5.466405 3.983260 7.482658 7.164414 7.266479 4.606595 4.480240 6.349396 4.606010 6.695958 6.843823 0.965541 1.540474 0.000000 2.549794 3.057316 1.520975 4.860508 5.696071 5.906726 4.199938 3.027463 5.177437 4.573128 4.176022 4.686555 2.708666 3.123995 3.191103 0.000000 2.997271 3.586308 2.046860 5.498913 5.818778 6.026177 4.002939 3.165188 5.163014 4.326541 4.733246 5.077370 1.719819 2.215393 2.256838 0.989909 0.000000 3.027917 3.241229 2.060289 4.774171 5.665262 6.025664 4.778659 3.580644 5.168993 5.282456 4.043299 4.584531 3.130198 3.613123 3.737657 0.966047 1.559032 0.000000 3.938650 3.761450 4.856710 4.063472 2.786311 1.823369 2.816298 3.326278 3.048100 3.251023 3.984794 3.388246 6.806960 6.081629 7.374647 6.284301 6.381968 6.659447 0.000000 4.791828 4.670857 5.667411 4.980993 3.280597 2.334673 3.246536 4.077688 3.484332 3.558522 4.879492 4.201435 7.281188 6.478141 7.821157 7.044988 7.046772 7.439742 0.965341 0.000000 3.310466 3.337655 4.161359 4.142625 2.919818 2.107811 1.845092 2.545712 2.881440 2.294930 3.892105 3.386417 5.896956 5.156278 6.429504 5.535328 5.553339 5.984135 0.979342 1.540642 0.000000 3.542828 3.865054 3.764911 5.403771 3.679901 3.513996 1.456128 2.615383 2.893322 2.029209 4.696785 4.247238 3.745350 2.854489 4.328263 4.531902 4.088153 4.961453 3.567786 3.772953 2.719671 0.000000 3.439499 3.440053 3.554192 4.756148 2.860964 3.075868 2.325795 2.773610 1.926230 3.174451 3.925972 3.413885 3.791707 3.102009 4.600916 4.232301 3.888568 4.389361 3.838991 4.189089 3.183300 1.419281 0.000000 4.759835 4.977872 5.113133 6.227934 3.948415 3.647108 2.375007 3.793462 3.265859 2.707884 5.605348 4.972963 4.970341 4.027968 5.486192 5.941070 5.482687 6.346532 3.532394 3.364388 2.888300 1.410176 2.307315 0.000000 4.129379 4.665225 4.037037 6.451026 4.995681 4.916524 2.381394 3.303064 4.137729 2.539684 5.683291 5.382744 2.787381 1.814908 3.210115 4.368752 3.666411 4.874566 4.916740 5.101348 4.008207 1.430369 2.312914 2.297503 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:.2717,1.7739,-1.0711;-.4125,2.2207,-.4469;1.2173,1.9365,-.6989;-2.0701,3.3738,.0197;-2.5909,.5589,1.3948;-2.8909,.2136,.5259;-.2299,-.7667,-1.0935;.0956,.775,-1.0758;-1.7642,.0733,1.5487;.0478,-1.1846,-1.9186;-1.4258,2.8457,.5086;-1.9276,2.071,.8697;3.6047,-.2908,.3759;2.8722,-.9141,.225;4.2934,-.5536,-.2477;2.6344,2.1719,-.1989;3.0177,1.2877,.0272;2.6117,2.6668,.6304;-3.0188,-.3874,-1.1908;-3.4373,-1.2573,-1.2029;-2.0584,-.5713,-1.2443;.0995,-1.575,.072;-.06,-.7645,1.2261;-.7344,-2.7071,.1796;1.4549,-2.029,.0196; 0.7155410 0.5759316 0.3875656 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= 1.93D-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 -860.074282259992 -860.074282260 1 8.572752490634e+02 -3.632974452742e+03 1.118875682124e+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. PT65.099S Tue Apr 25 07:09:03 2023 -24.64748 -24.64681 -24.63852 -19.17408 -19.13606 -19.13589 -19.13351 -19.13215 -19.12626 -19.12189 -6.85802 -1.19938 -1.15801 -1.15226 -1.07843 -1.02981 -1.02587 -1.02191 -1.01465 -1.01060 -1.00272 -0.58099 -0.57614 -0.57422 -0.54771 -0.54265 -0.54159 -0.53510 -0.53175 -0.52082 -0.50105 -0.49697 -0.44493 -0.43363 -0.42958 -0.41816 -0.41466 -0.40884 -0.40583 -0.39906 -0.39508 -0.38612 -0.38143 -0.37021 -0.36581 -0.34141 -0.33572 -0.33169 -0.33015 -0.32386 -0.32215 -0.00610 0.01788 0.02529 0.03155 0.06078 0.06761 0.07376 0.09540 0.10544 0.10966 0.12102 0.12886 0.13441 0.13714 0.15016 0.15128 0.15466 0.15626 0.16601 0.17366 0.18093 0.18622 0.19101 0.19901 0.20323 0.20857 0.21703 0.22181 0.23012 0.23303 0.23814 0.24331 0.25178 0.26048 0.26578 0.26825 0.27699 0.28270 0.28324 0.29000 0.29386 0.29961 0.30610 0.31299 0.31970 0.32205 0.33366 0.33457 0.33863 0.36065 0.36770 0.37308 0.38159 0.39757 0.41674 0.42739 0.44757 0.45718 0.47772 0.48411 0.49825 0.50611 0.50907 0.52613 0.53449 0.53766 0.55091 0.55691 0.58136 0.58762 0.58772 0.59865 0.61693 0.63228 0.64918 0.66644 0.67559 0.68789 0.71219 0.77116 0.91140 0.93468 0.94757 0.96380 0.96933 0.97764 0.98222 0.99601 1.00721 1.01164 1.02994 1.03829 1.04140 1.05465 1.07533 1.08028 1.09238 1.10086 1.11277 1.11827 1.12927 1.17456 1.19417 1.20590 1.21646 1.25132 1.26190 1.26907 1.27766 1.29693 1.30467 1.32434 1.33294 1.35273 1.36003 1.36523 1.36980 1.37434 1.38335 1.39681 1.40310 1.41100 1.42290 1.43138 1.43857 1.45237 1.46424 1.46919 1.48377 1.49537 1.51067 1.53182 1.53471 1.57009 1.58056 1.60224 1.61456 1.62163 1.65223 1.65510 1.68613 1.70606 1.70907 1.73498 1.74607 1.78619 1.81314 1.88506 1.89485 1.95155 2.00621 2.01056 2.01862 2.03281 2.04958 2.07114 2.10723 2.13237 2.18720 2.21257 2.25366 2.26399 2.29285 2.30226 2.33697 2.36781 2.37143 2.43464 2.45603 2.50399 2.57503 2.59471 2.61610 2.63410 2.68443 2.70584 2.71217 2.73302 2.73895 2.77996 2.78884 2.81536 2.84547 2.84653 3.07787 3.09483 3.09976 3.10244 3.10878 3.12869 3.14201 3.15125 3.15877 3.16776 3.18007 3.20247 3.21838 3.28193 3.28503 3.29439 3.30260 3.32046 3.32881 3.36462 3.51170 3.53242 3.65403 3.68361 3.71423 3.73030 3.74538 3.78365 3.80406 3.80924 3.82044 3.83776 3.84579 3.86418 3.87451 3.88283 3.90177 3.90487 3.90943 3.91431 3.93510 3.94066 3.96280 3.96714 4.09481 4.22300 4.23975 4.36352 4.64481 4.65798 4.95770 4.98246 4.99059 5.02433 5.03270 5.09476 5.15942 5.31183 5.36999 5.38849 5.39932 5.40855 5.44957 5.55653 5.64256 5.65118 5.65309 5.67923 5.69409 5.75870 5.77087 6.31942 6.32854 6.35197 6.40166 6.41546 6.44552 6.50089 6.61919 6.64705 14.54863 49.86242 49.88055 49.89084 49.90621 49.92288 49.94199 49.96760 66.82749 66.85205 66.85721 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 -0.745998 0.516387 0.546101 0.332233 -0.670878 0.372074 -0.845965 0.539976 0.291227 0.339579 -0.755230 0.437298 -0.693782 0.342052 0.326819 -0.739446 0.447062 0.323365 -0.722344 0.318592 0.399679 0.994126 -0.465881 -0.442743 -0.444304 -0.00000 2.3206 4.5200 -5.5369 7.5148 -63.3086 -70.8195 -72.2991 0.1421 2.5528 8.3540 5.5004 -2.0104 -3.4900 0.1421 2.5528 8.3540 50.9691 60.1160 -14.7134 -19.8934 -14.7571 -29.6850 17.5340 -17.3786 -9.9003 17.1117 -1512.1417 -1229.8037 -363.9969 -12.5211 -29.0745 -60.3601 10.4351 8.3379 22.7894 -399.9983 -415.9068 -267.4969 59.4277 69.3110 23.6358 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF84water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0742823 RMSD=1.297e-09 Dipole=0.7839053,0.5582782,2.795546 Quadrupole=0.7170384,5.4845562,-6.2015946,-0.4671036,-4.4061134,-0.9359421 PG=C01 [X(B1F3H14O7)] 0 1.2106852831 0.5937904717 1.5274208864 0 2.002063262 0.6326759176 0.87211915 0 0.7796791957 1.5266699147 1.5842599195 0 3.9392766988 0.2735459658 0.2292206953 0 2.0659512342 -0.9237207363 -2.0386091884 0 1.9431656771 -1.7251161569 -1.484749266 0 -0.5050282415 -1.101587265 0.5846591719 0 0.523453191 -0.0558245198 1.1606526905 0 1.1844544308 -0.5165969298 -2.0315553497 0 -1.0340802887 -1.5090406051 1.2822012614 0 3.1461323659 0.6856355092 -0.137109333 0 2.8472507756 0.092726413 -0.8730435786 0 -2.3997157916 2.5666728967 0.7934165779 0 -2.4563009238 1.6486231545 0.4745414679 0 -3.0476797183 2.6274266335 1.5066633854 0 0.1253223724 2.8931815561 1.7177781492 0 -0.8017708102 2.8101323347 1.3808485319 0 0.5611937553 3.5244944833 1.1306611114 0 1.4832777018 -2.9350652813 -0.2005365197 0 1.0452416779 -3.6932957293 -0.6068545735 0 0.7531984836 -2.3722886077 0.1301855689 0 -1.3064112682 -0.7430385708 -0.5770364074 0 -0.5254093332 0.107973326 -1.4017622251 0 -1.6968835755 -1.8780298122 -1.3172548387 0 -2.4904415414 -0.039586901 -0.1907934288 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:1.2107,.5938,1.5274;2.0021,.6327,.8721;.7797,1.5267,1.5843;3.9393,.2735,.2292;2.066,-.9237,-2.0386;1.9432,-1.7251,-1.4847;-.505,-1.1016,.5847;.5235,-.0558,1.1607;1.1845,-.5166,-2.0316;-1.0341,-1.509,1.2822;3.1461,.6856,-.1371;2.8473,.0927,-.873;-2.3997,2.5667,.7934;-2.4563,1.6486,.4745;-3.0477,2.6274,1.5067;.1253,2.8932,1.7178;-.8018,2.8101,1.3808;.5612,3.5245,1.1307;1.4833,-2.9351,-.2005;1.0452,-3.6933,-.6069;.7532,-2.3723,.1302;-1.3064,-.743,-.577;-.5254,.108,-1.4018;-1.6969,-1.878,-1.3173;-2.4904,-.0396,-.1908; 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/ CONF84 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 51 796.7628791660 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) -0.0250697736 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.028208 0.000000 1.029204 1.673497 0.000000 3.038600 2.072460 3.659168 0.000000 3.968739 3.301332 4.558957 3.175822 0.000000 3.871308 3.334289 4.620241 3.304058 0.981872 0.000000 2.589745 3.061994 3.091506 4.665745 3.677378 3.265715 0.000000 1.014301 1.656373 1.658126 3.555826 3.656203 3.435152 1.575805 0.000000 3.728265 3.228101 4.172877 3.650271 0.970998 1.528122 3.168776 3.292328 0.000000 3.085612 3.738086 3.549155 5.387083 4.580456 4.070221 0.965650 2.133664 4.109480 0.000000 2.554418 1.526513 3.044758 0.965968 2.715239 3.012472 4.128691 3.018674 2.980347 4.930033 0.000000 2.948159 2.012829 3.517014 1.562115 1.732668 2.120402 3.845654 3.091605 2.116203 4.719689 0.991197 0.000000 4.179237 4.808555 3.437382 6.764582 6.336040 6.516910 4.133951 3.944271 5.507567 4.326120 5.929638 6.035574 0.000000 3.958284 4.589905 3.423144 6.546330 5.777858 5.880157 3.373907 3.500689 4.921768 3.556103 5.717405 5.688977 0.973498 0.000000 4.719087 5.466405 3.983260 7.482658 7.164414 7.266479 4.606595 4.480240 6.349396 4.606010 6.695958 6.843823 0.965541 1.540474 0.000000 2.549794 3.057316 1.520975 4.860508 5.696071 5.906726 4.199938 3.027463 5.177437 4.573128 4.176022 4.686555 2.708666 3.123995 3.191103 0.000000 2.997271 3.586308 2.046860 5.498913 5.818778 6.026177 4.002939 3.165188 5.163014 4.326541 4.733246 5.077370 1.719819 2.215393 2.256838 0.989909 0.000000 3.027917 3.241229 2.060289 4.774171 5.665262 6.025664 4.778659 3.580644 5.168993 5.282456 4.043299 4.584531 3.130198 3.613123 3.737657 0.966047 1.559032 0.000000 3.938650 3.761450 4.856710 4.063472 2.786311 1.823369 2.816298 3.326278 3.048100 3.251023 3.984794 3.388246 6.806960 6.081629 7.374647 6.284301 6.381968 6.659447 0.000000 4.791828 4.670857 5.667411 4.980993 3.280597 2.334673 3.246536 4.077688 3.484332 3.558522 4.879492 4.201435 7.281188 6.478141 7.821157 7.044988 7.046772 7.439742 0.965341 0.000000 3.310466 3.337655 4.161359 4.142625 2.919818 2.107811 1.845092 2.545712 2.881440 2.294930 3.892105 3.386417 5.896956 5.156278 6.429504 5.535328 5.553339 5.984135 0.979342 1.540642 0.000000 3.542828 3.865054 3.764911 5.403771 3.679901 3.513996 1.456128 2.615383 2.893322 2.029209 4.696785 4.247238 3.745350 2.854489 4.328263 4.531902 4.088153 4.961453 3.567786 3.772953 2.719671 0.000000 3.439499 3.440053 3.554192 4.756148 2.860964 3.075868 2.325795 2.773610 1.926230 3.174451 3.925972 3.413885 3.791707 3.102009 4.600916 4.232301 3.888568 4.389361 3.838991 4.189089 3.183300 1.419281 0.000000 4.759835 4.977872 5.113133 6.227934 3.948415 3.647108 2.375007 3.793462 3.265859 2.707884 5.605348 4.972963 4.970341 4.027968 5.486192 5.941070 5.482687 6.346532 3.532394 3.364388 2.888300 1.410176 2.307315 0.000000 4.129379 4.665225 4.037037 6.451026 4.995681 4.916524 2.381394 3.303064 4.137729 2.539684 5.683291 5.382744 2.787381 1.814908 3.210115 4.368752 3.666411 4.874566 4.916740 5.101348 4.008207 1.430369 2.312914 2.297503 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:.2717,1.7739,-1.0711;-.4125,2.2207,-.4469;1.2173,1.9365,-.6989;-2.0701,3.3738,.0197;-2.5909,.5589,1.3948;-2.8909,.2136,.5259;-.2299,-.7667,-1.0935;.0956,.775,-1.0758;-1.7642,.0733,1.5487;.0478,-1.1846,-1.9186;-1.4258,2.8457,.5086;-1.9276,2.071,.8697;3.6047,-.2908,.3759;2.8722,-.9141,.225;4.2934,-.5536,-.2477;2.6344,2.1719,-.1989;3.0177,1.2877,.0272;2.6117,2.6668,.6304;-3.0188,-.3874,-1.1908;-3.4373,-1.2573,-1.2029;-2.0584,-.5713,-1.2443;.0995,-1.575,.072;-.06,-.7645,1.2261;-.7344,-2.7071,.1796;1.4549,-2.029,.0196; 0.7155410 0.5759316 0.3875656 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= 1.93D-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 -860.074282259993 -860.074282260 1 8.572752490634e+02 -3.632974452742e+03 1.118875682124e+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 7.7828 159.30 0.0550 0.000 50 52 0.61661 50 53 -0.22733 51 52 -0.22642 -859.788268617 2 Singlet-A 7.8224 158.50 0.0509 0.000 50 52 0.22726 51 52 0.63074 51 53 -0.13701 51 54 0.12820 3 Singlet-A 7.9024 156.89 0.0255 0.000 49 52 0.68937 4 Singlet-A 8.0134 154.72 0.0558 0.000 48 52 0.63427 48 53 0.29202 5 Singlet-A 8.1885 151.41 0.0681 0.000 46 53 0.10243 47 52 0.65358 47 53 0.13913 47 54 0.13763 6 Singlet-A 8.3474 148.53 0.0428 0.000 46 52 0.65036 46 54 0.16312 47 53 0.12788 7 Singlet-A 8.5866 144.39 0.0151 0.000 50 52 0.22830 50 53 0.55600 51 52 -0.10104 51 53 -0.32148 8 Singlet-A 8.6284 143.69 0.0156 0.000 50 52 0.10670 50 53 0.31320 51 52 0.16564 51 53 0.56041 51 54 -0.18155 9 Singlet-A 8.7619 141.50 0.0308 0.000 48 52 -0.29366 48 53 0.59138 49 53 0.15053 10 Singlet-A 8.7683 141.40 0.0190 0.000 48 53 -0.14189 49 53 0.34833 51 53 0.16702 51 54 0.52425 51 55 0.10969 11 Singlet-A 8.7817 141.18 0.0098 0.000 49 53 0.58224 51 53 -0.12253 51 54 -0.33406 12 Singlet-A 8.8466 140.15 0.0087 0.000 45 52 0.11629 49 54 0.12848 50 54 0.65110 50 55 0.11212 13 Singlet-A 8.8917 139.44 0.0060 0.000 49 54 0.61902 49 55 0.24601 50 54 -0.15754 14 Singlet-A 8.9026 139.27 0.0501 0.000 45 52 0.61320 47 53 -0.22689 50 54 -0.11962 15 Singlet-A 8.9564 138.43 0.0170 0.000 45 52 0.27209 46 52 -0.13972 46 53 0.13271 47 52 -0.18085 47 53 0.53731 47 54 0.17767 16 Singlet-A 8.9863 137.97 0.0041 0.000 51 54 -0.12284 51 55 0.64118 17 Singlet-A 9.0413 137.13 0.0032 0.000 44 52 0.55277 47 54 -0.10051 49 54 0.12509 49 55 -0.13929 50 55 -0.30824 18 Singlet-A 9.0460 137.06 0.0082 0.000 44 52 0.32085 48 54 0.12110 49 54 -0.18547 49 55 0.46487 50 55 0.28883 51 55 -0.12725 19 Singlet-A 9.0685 136.72 0.0037 0.000 44 52 0.11192 47 54 -0.16065 49 54 0.12169 49 55 -0.34586 50 55 0.53246 20 Singlet-A 9.0789 136.56 0.0052 0.000 44 52 -0.11908 48 54 0.66277 PT3156.500S Tue Apr 25 07:15:40 2023 -24.64748 -24.64681 -24.63852 -19.17408 -19.13606 -19.13589 -19.13351 -19.13215 -19.12626 -19.12189 -6.85802 -1.19938 -1.15801 -1.15226 -1.07843 -1.02981 -1.02587 -1.02191 -1.01465 -1.01060 -1.00272 -0.58099 -0.57614 -0.57422 -0.54771 -0.54265 -0.54159 -0.53510 -0.53175 -0.52082 -0.50105 -0.49697 -0.44493 -0.43363 -0.42958 -0.41816 -0.41466 -0.40884 -0.40583 -0.39906 -0.39508 -0.38612 -0.38143 -0.37021 -0.36581 -0.34141 -0.33572 -0.33169 -0.33015 -0.32386 -0.32215 -0.00610 0.01788 0.02529 0.03155 0.06078 0.06761 0.07376 0.09540 0.10544 0.10966 0.12102 0.12886 0.13441 0.13714 0.15016 0.15128 0.15466 0.15626 0.16601 0.17366 0.18093 0.18622 0.19101 0.19901 0.20323 0.20857 0.21703 0.22181 0.23012 0.23303 0.23814 0.24331 0.25178 0.26048 0.26578 0.26825 0.27699 0.28270 0.28324 0.29000 0.29386 0.29961 0.30610 0.31299 0.31970 0.32205 0.33366 0.33457 0.33863 0.36065 0.36770 0.37308 0.38159 0.39757 0.41674 0.42739 0.44757 0.45718 0.47772 0.48411 0.49825 0.50611 0.50907 0.52613 0.53449 0.53766 0.55091 0.55691 0.58136 0.58762 0.58772 0.59865 0.61693 0.63228 0.64918 0.66644 0.67559 0.68789 0.71219 0.77116 0.91140 0.93468 0.94757 0.96380 0.96933 0.97764 0.98222 0.99601 1.00721 1.01164 1.02994 1.03829 1.04140 1.05465 1.07533 1.08028 1.09238 1.10086 1.11277 1.11827 1.12927 1.17456 1.19417 1.20590 1.21646 1.25132 1.26190 1.26907 1.27766 1.29693 1.30467 1.32434 1.33294 1.35273 1.36003 1.36523 1.36980 1.37434 1.38335 1.39681 1.40310 1.41100 1.42290 1.43138 1.43857 1.45237 1.46424 1.46919 1.48377 1.49537 1.51067 1.53182 1.53471 1.57009 1.58056 1.60224 1.61456 1.62163 1.65223 1.65510 1.68613 1.70606 1.70907 1.73498 1.74607 1.78619 1.81314 1.88506 1.89485 1.95155 2.00621 2.01056 2.01862 2.03281 2.04958 2.07114 2.10723 2.13237 2.18720 2.21257 2.25366 2.26399 2.29285 2.30226 2.33697 2.36781 2.37143 2.43464 2.45603 2.50399 2.57503 2.59471 2.61610 2.63410 2.68443 2.70584 2.71217 2.73302 2.73895 2.77996 2.78884 2.81536 2.84547 2.84653 3.07787 3.09483 3.09976 3.10244 3.10878 3.12869 3.14201 3.15125 3.15877 3.16776 3.18007 3.20247 3.21838 3.28193 3.28503 3.29439 3.30260 3.32046 3.32881 3.36462 3.51170 3.53242 3.65403 3.68361 3.71423 3.73030 3.74538 3.78365 3.80406 3.80924 3.82044 3.83776 3.84579 3.86418 3.87451 3.88283 3.90177 3.90487 3.90943 3.91431 3.93510 3.94066 3.96280 3.96714 4.09481 4.22300 4.23975 4.36352 4.64481 4.65798 4.95770 4.98246 4.99059 5.02433 5.03270 5.09476 5.15942 5.31183 5.36999 5.38849 5.39932 5.40855 5.44957 5.55653 5.64256 5.65118 5.65309 5.67923 5.69409 5.75870 5.77087 6.31942 6.32854 6.35197 6.40166 6.41546 6.44552 6.50089 6.61919 6.64705 14.54863 49.86242 49.88055 49.89084 49.90621 49.92288 49.94199 49.96760 66.82749 66.85205 66.85721 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 -0.745998 0.516387 0.546101 0.332233 -0.670878 0.372074 -0.845965 0.539976 0.291227 0.339579 -0.755230 0.437298 -0.693782 0.342052 0.326819 -0.739446 0.447062 0.323365 -0.722344 0.318592 0.399679 0.994126 -0.465881 -0.442743 -0.444304 -0.00000 2.3206 4.5200 -5.5369 7.5148 -63.3086 -70.8195 -72.2991 0.1421 2.5528 8.3540 5.5004 -2.0104 -3.4900 0.1421 2.5528 8.3540 50.9691 60.1160 -14.7134 -19.8934 -14.7571 -29.6850 17.5340 -17.3786 -9.9003 17.1117 -1512.1417 -1229.8037 -363.9969 -12.5211 -29.0745 -60.3601 10.4351 8.3379 22.7894 -399.9983 -415.9068 -267.4969 59.4277 69.3110 23.6358 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF84 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0742823 RMSD=1.297e-09 PG=C01 [X(B1F3H14O7)] 0 1.2106852831 0.5937904717 1.5274208864 0 2.002063262 0.6326759176 0.87211915 0 0.7796791957 1.5266699147 1.5842599195 0 3.9392766988 0.2735459658 0.2292206953 0 2.0659512342 -0.9237207363 -2.0386091884 0 1.9431656771 -1.7251161569 -1.484749266 0 -0.5050282415 -1.101587265 0.5846591719 0 0.523453191 -0.0558245198 1.1606526905 0 1.1844544308 -0.5165969298 -2.0315553497 0 -1.0340802887 -1.5090406051 1.2822012614 0 3.1461323659 0.6856355092 -0.137109333 0 2.8472507756 0.092726413 -0.8730435786 0 -2.3997157916 2.5666728967 0.7934165779 0 -2.4563009238 1.6486231545 0.4745414679 0 -3.0476797183 2.6274266335 1.5066633854 0 0.1253223724 2.8931815561 1.7177781492 0 -0.8017708102 2.8101323347 1.3808485319 0 0.5611937553 3.5244944833 1.1306611114 0 1.4832777018 -2.9350652813 -0.2005365197 0 1.0452416779 -3.6932957293 -0.6068545735 0 0.7531984836 -2.3722886077 0.1301855689 0 -1.3064112682 -0.7430385708 -0.5770364074 0 -0.5254093332 0.107973326 -1.4017622251 0 -1.6968835755 -1.8780298122 -1.3172548387 0 -2.4904415414 -0.039586901 -0.1907934288 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:1.2107,.5938,1.5274;2.0021,.6327,.8721;.7797,1.5267,1.5843;3.9393,.2735,.2292;2.066,-.9237,-2.0386;1.9432,-1.7251,-1.4847;-.505,-1.1016,.5847;.5235,-.0558,1.1607;1.1845,-.5166,-2.0316;-1.0341,-1.509,1.2822;3.1461,.6856,-.1371;2.8473,.0927,-.873;-2.3997,2.5667,.7934;-2.4563,1.6486,.4745;-3.0477,2.6274,1.5067;.1253,2.8932,1.7178;-.8018,2.8101,1.3808;.5612,3.5245,1.1307;1.4833,-2.9351,-.2005;1.0452,-3.6933,-.6069;.7532,-2.3723,.1302;-1.3064,-.743,-.577;-.5254,.108,-1.4018;-1.6969,-1.878,-1.3173;-2.4904,-.0396,-.1908; 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/ CONF84 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 51 796.7628791660 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) -0.0250697736 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.028208 0.000000 1.029204 1.673497 0.000000 3.038600 2.072460 3.659168 0.000000 3.968739 3.301332 4.558957 3.175822 0.000000 3.871308 3.334289 4.620241 3.304058 0.981872 0.000000 2.589745 3.061994 3.091506 4.665745 3.677378 3.265715 0.000000 1.014301 1.656373 1.658126 3.555826 3.656203 3.435152 1.575805 0.000000 3.728265 3.228101 4.172877 3.650271 0.970998 1.528122 3.168776 3.292328 0.000000 3.085612 3.738086 3.549155 5.387083 4.580456 4.070221 0.965650 2.133664 4.109480 0.000000 2.554418 1.526513 3.044758 0.965968 2.715239 3.012472 4.128691 3.018674 2.980347 4.930033 0.000000 2.948159 2.012829 3.517014 1.562115 1.732668 2.120402 3.845654 3.091605 2.116203 4.719689 0.991197 0.000000 4.179237 4.808555 3.437382 6.764582 6.336040 6.516910 4.133951 3.944271 5.507567 4.326120 5.929638 6.035574 0.000000 3.958284 4.589905 3.423144 6.546330 5.777858 5.880157 3.373907 3.500689 4.921768 3.556103 5.717405 5.688977 0.973498 0.000000 4.719087 5.466405 3.983260 7.482658 7.164414 7.266479 4.606595 4.480240 6.349396 4.606010 6.695958 6.843823 0.965541 1.540474 0.000000 2.549794 3.057316 1.520975 4.860508 5.696071 5.906726 4.199938 3.027463 5.177437 4.573128 4.176022 4.686555 2.708666 3.123995 3.191103 0.000000 2.997271 3.586308 2.046860 5.498913 5.818778 6.026177 4.002939 3.165188 5.163014 4.326541 4.733246 5.077370 1.719819 2.215393 2.256838 0.989909 0.000000 3.027917 3.241229 2.060289 4.774171 5.665262 6.025664 4.778659 3.580644 5.168993 5.282456 4.043299 4.584531 3.130198 3.613123 3.737657 0.966047 1.559032 0.000000 3.938650 3.761450 4.856710 4.063472 2.786311 1.823369 2.816298 3.326278 3.048100 3.251023 3.984794 3.388246 6.806960 6.081629 7.374647 6.284301 6.381968 6.659447 0.000000 4.791828 4.670857 5.667411 4.980993 3.280597 2.334673 3.246536 4.077688 3.484332 3.558522 4.879492 4.201435 7.281188 6.478141 7.821157 7.044988 7.046772 7.439742 0.965341 0.000000 3.310466 3.337655 4.161359 4.142625 2.919818 2.107811 1.845092 2.545712 2.881440 2.294930 3.892105 3.386417 5.896956 5.156278 6.429504 5.535328 5.553339 5.984135 0.979342 1.540642 0.000000 3.542828 3.865054 3.764911 5.403771 3.679901 3.513996 1.456128 2.615383 2.893322 2.029209 4.696785 4.247238 3.745350 2.854489 4.328263 4.531902 4.088153 4.961453 3.567786 3.772953 2.719671 0.000000 3.439499 3.440053 3.554192 4.756148 2.860964 3.075868 2.325795 2.773610 1.926230 3.174451 3.925972 3.413885 3.791707 3.102009 4.600916 4.232301 3.888568 4.389361 3.838991 4.189089 3.183300 1.419281 0.000000 4.759835 4.977872 5.113133 6.227934 3.948415 3.647108 2.375007 3.793462 3.265859 2.707884 5.605348 4.972963 4.970341 4.027968 5.486192 5.941070 5.482687 6.346532 3.532394 3.364388 2.888300 1.410176 2.307315 0.000000 4.129379 4.665225 4.037037 6.451026 4.995681 4.916524 2.381394 3.303064 4.137729 2.539684 5.683291 5.382744 2.787381 1.814908 3.210115 4.368752 3.666411 4.874566 4.916740 5.101348 4.008207 1.430369 2.312914 2.297503 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:.2717,1.7739,-1.0711;-.4125,2.2207,-.4469;1.2173,1.9365,-.6989;-2.0701,3.3738,.0197;-2.5909,.5589,1.3948;-2.8909,.2136,.5259;-.2299,-.7667,-1.0935;.0956,.775,-1.0758;-1.7642,.0733,1.5487;.0478,-1.1846,-1.9186;-1.4258,2.8457,.5086;-1.9276,2.071,.8697;3.6047,-.2908,.3759;2.8722,-.9141,.225;4.2934,-.5536,-.2477;2.6344,2.1719,-.1989;3.0177,1.2877,.0272;2.6117,2.6668,.6304;-3.0188,-.3874,-1.1908;-3.4373,-1.2573,-1.2029;-2.0584,-.5713,-1.2443;.0995,-1.575,.072;-.06,-.7645,1.2261;-.7344,-2.7071,.1796;1.4549,-2.029,.0196; 0.7155410 0.5759316 0.3875656 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= 5.21D-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 -860.079687430101 -860.114764024036 -0.035076593935 -860.114923320333 -0.000159296297 -860.115076161245 -0.000152840912 -860.115084754714 -0.000008593469 -860.115085651164 -0.000000896450 -860.115085676374 -0.000000025210 -860.115085687000 -0.000000010626 -860.115085687029 -0.000000000029 -860.115085687080 -0.000000000051 -860.115085687 10 8.571588776024e+02 -3.633248979443e+03 1.119225776859e+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. PT1382.200S Tue Apr 25 07:18:33 2023 -24.64568 -24.64488 -24.63665 -19.17351 -19.13584 -19.13557 -19.13324 -19.13019 -19.12601 -19.12160 -6.84783 -1.19566 -1.15510 -1.14923 -1.07742 -1.02873 -1.02468 -1.02013 -1.01347 -1.00881 -1.00137 -0.57839 -0.57431 -0.57306 -0.54575 -0.54151 -0.54036 -0.53377 -0.52992 -0.51862 -0.49823 -0.49410 -0.44396 -0.43312 -0.42896 -0.41755 -0.41364 -0.40845 -0.40562 -0.39894 -0.39486 -0.38561 -0.38091 -0.36942 -0.36481 -0.34156 -0.33584 -0.33190 -0.32955 -0.32399 -0.32230 -0.00663 0.01713 0.02461 0.03078 0.05927 0.06578 0.07088 0.09323 0.10136 0.10784 0.11963 0.12749 0.13080 0.13519 0.14730 0.14856 0.15097 0.15401 0.16201 0.16925 0.17790 0.18317 0.18785 0.19551 0.19958 0.20583 0.21170 0.21796 0.22197 0.23005 0.23219 0.23417 0.24586 0.25350 0.25640 0.26198 0.26795 0.27203 0.27554 0.27971 0.28725 0.28884 0.29698 0.29884 0.30762 0.31443 0.31957 0.32410 0.32981 0.34881 0.35681 0.36337 0.37985 0.39217 0.40004 0.41241 0.41549 0.43083 0.43856 0.44467 0.45878 0.46731 0.47992 0.48920 0.49346 0.49502 0.51091 0.51160 0.52361 0.53290 0.54999 0.55361 0.55801 0.56633 0.57243 0.58702 0.60104 0.61360 0.62137 0.62731 0.63688 0.64494 0.65070 0.65536 0.66825 0.68635 0.69045 0.69928 0.70804 0.72220 0.72817 0.73123 0.73683 0.76530 0.78136 0.78729 0.80155 0.80896 0.82159 0.82935 0.84005 0.85001 0.86845 0.87368 0.88351 0.89514 0.90628 0.91381 0.91783 0.94086 0.95411 0.95500 0.96013 0.96884 0.97347 0.98123 0.99232 1.01013 1.01221 1.02057 1.02891 1.03503 1.04483 1.05412 1.05990 1.06516 1.07617 1.08005 1.09454 1.10507 1.10721 1.11842 1.12276 1.13651 1.13993 1.14470 1.15334 1.17947 1.18684 1.18795 1.19923 1.21166 1.21594 1.22357 1.23636 1.24272 1.25238 1.25495 1.26235 1.28237 1.28463 1.30501 1.31513 1.33255 1.33588 1.33924 1.34435 1.34936 1.36304 1.37024 1.37593 1.38751 1.39375 1.40105 1.41634 1.43127 1.44213 1.45357 1.46858 1.47769 1.48568 1.49018 1.49720 1.51803 1.53139 1.54050 1.55305 1.56197 1.58009 1.58508 1.59149 1.60507 1.62761 1.63241 1.64306 1.64876 1.65978 1.67986 1.69185 1.70463 1.72799 1.74349 1.74652 1.76068 1.78613 1.80715 1.81109 1.83487 1.84908 1.88573 1.89221 1.91507 1.94449 1.96458 1.97295 1.99608 2.02022 2.04326 2.07939 2.13427 2.18588 2.21127 2.22373 2.22937 2.25223 2.26277 2.29715 2.31191 2.33364 2.35893 2.37096 2.42233 2.53412 2.56775 2.60990 2.67211 2.69737 2.72432 2.74277 2.74713 2.75191 2.76791 2.78389 2.80803 2.82081 2.83849 2.84993 2.86493 2.87857 2.92536 2.93077 2.95415 3.04329 3.07192 3.11754 3.13045 3.15609 3.17464 3.18096 3.20653 3.22568 3.23687 3.25342 3.28434 3.28604 3.31731 3.32067 3.33558 3.34486 3.35435 3.36703 3.39000 3.39746 3.43430 3.44083 3.45084 3.45801 3.47697 3.48786 3.48960 3.50047 3.51923 3.53859 3.55559 3.57428 3.59947 3.60204 3.62981 3.65428 3.75820 3.78152 3.81250 3.82962 3.85824 3.92303 3.95303 3.97691 4.00838 4.01801 4.02251 4.03204 4.05382 4.09140 4.10273 4.12534 4.15607 4.16892 4.18652 4.19691 4.22983 4.23357 4.28642 4.29315 4.29925 4.32230 4.34660 4.36383 4.41280 4.44769 4.61376 4.63098 4.63974 4.64413 4.65967 4.66531 4.67816 4.68644 4.69796 4.70912 4.72146 4.73565 4.74261 4.75379 4.76609 4.79988 4.83584 4.84621 4.85359 4.86966 4.89902 4.90603 4.90948 4.92703 4.94677 4.96744 4.98551 5.02234 5.02595 5.04147 5.04850 5.06627 5.08234 5.09190 5.10166 5.11459 5.13590 5.15168 5.16054 5.17244 5.17372 5.18288 5.20166 5.24428 5.26084 5.27034 5.27760 5.28784 5.29875 5.31322 5.32397 5.34123 5.35087 5.37946 5.38370 5.40121 5.41074 5.42344 5.44762 5.45883 5.46923 5.47692 5.47992 5.50817 5.53652 5.54723 5.56647 5.57313 5.58783 5.59180 5.59574 5.61740 5.63272 5.64819 5.66116 5.66787 5.69726 5.71098 5.71715 5.76267 5.78443 5.80818 5.83410 5.84085 5.86191 5.89747 5.94751 5.95138 5.96195 6.10444 6.40173 6.47363 6.49068 6.51440 6.53907 6.58807 6.65245 6.65405 6.65815 6.66393 6.67196 6.71438 6.73316 6.73946 6.77174 6.78962 6.80524 6.86712 6.88031 6.92519 6.93527 6.94613 6.95527 6.98161 6.98941 7.00492 7.01560 7.03364 7.03889 7.05233 7.07608 7.10376 7.11431 7.14655 7.15241 7.23719 7.35042 7.36607 7.38466 7.43838 7.45203 7.65786 8.05446 8.06964 14.36361 14.37764 14.38564 14.38813 14.38913 14.39330 14.40307 14.40750 14.41383 14.41681 14.42744 14.42833 14.43538 14.43827 14.44539 14.45967 14.47396 14.48281 14.50975 14.54303 14.60556 14.66146 14.66809 14.67090 14.67624 14.68180 14.69951 14.85249 14.88504 14.99223 15.03816 15.04056 15.07203 15.07987 15.09093 16.01113 19.34354 19.35424 19.36239 19.36947 19.38606 19.38838 19.40317 19.41732 19.44243 19.46504 19.52810 19.56228 19.59090 19.62949 19.64840 49.99177 50.01828 50.02653 50.02779 50.05390 50.06201 50.17451 66.99303 67.06166 67.07817 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 -0.964670 0.646407 0.650065 0.304744 -0.767085 0.423335 -1.062783 0.695318 0.320868 0.309432 -0.846352 0.523945 -0.768679 0.434319 0.303785 -0.810468 0.521744 0.294573 -0.769813 0.286126 0.476915 1.258054 -0.459286 -0.517638 -0.482857 -0.00000 2.3146 4.7923 -5.4181 7.5947 -62.4089 -70.0382 -71.5451 0.1353 2.4588 8.1040 5.5885 -2.0409 -3.5477 0.1353 2.4588 8.1040 49.4831 61.5563 -14.0759 -18.8809 -12.7659 -28.7307 17.0769 -16.2031 -9.8635 16.4234 -1494.5657 -1219.0762 -361.0807 -11.6638 -27.7114 -58.0895 10.0364 6.8507 21.8674 -399.1256 -409.8338 -265.2696 57.3205 66.9701 22.5502 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF84 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1150857 RMSD=2.594e-09 Dipole=0.8721112,0.6344566,2.7865597 Quadrupole=0.7242819,5.3606741,-6.0849561,-0.5612291,-4.334752,-0.816219 PG=C01 [X(B1F3H14O7)] 0 1.2106852831 0.5937904717 1.5274208864 0 2.002063262 0.6326759176 0.87211915 0 0.7796791957 1.5266699147 1.5842599195 0 3.9392766988 0.2735459658 0.2292206953 0 2.0659512342 -0.9237207363 -2.0386091884 0 1.9431656771 -1.7251161569 -1.484749266 0 -0.5050282415 -1.101587265 0.5846591719 0 0.523453191 -0.0558245198 1.1606526905 0 1.1844544308 -0.5165969298 -2.0315553497 0 -1.0340802887 -1.5090406051 1.2822012614 0 3.1461323659 0.6856355092 -0.137109333 0 2.8472507756 0.092726413 -0.8730435786 0 -2.3997157916 2.5666728967 0.7934165779 0 -2.4563009238 1.6486231545 0.4745414679 0 -3.0476797183 2.6274266335 1.5066633854 0 0.1253223724 2.8931815561 1.7177781492 0 -0.8017708102 2.8101323347 1.3808485319 0 0.5611937553 3.5244944833 1.1306611114 0 1.4832777018 -2.9350652813 -0.2005365197 0 1.0452416779 -3.6932957293 -0.6068545735 0 0.7531984836 -2.3722886077 0.1301855689 0 -1.3064112682 -0.7430385708 -0.5770364074 0 -0.5254093332 0.107973326 -1.4017622251 0 -1.6968835755 -1.8780298122 -1.3172548387 0 -2.4904415414 -0.039586901 -0.1907934288