Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF90 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0412,-.8577,-.153;.8369,-2.0035,-.2382;-.5028,-.7498,1.1207;.8901,.2857,-.3766;-1.0345,-.8755,-1.1226;-2.0483,.216,-.9741;2.4672,.2712,-.025;4.3856,-2.5725,.1669;-.4565,2.8055,-.3304;-3.9602,1.17,1.934;3.4368,.1722,.1709;3.6398,.7486,.9236;-2.7332,.9657,-.7996;-2.203,1.8322,-.6767;3.6197,-.8751,.4628;-3.1901,.747,.0917;-1.3645,3.0964,-.4777;-1.3318,3.5762,-1.3134;3.7934,-2.1459,.802;2.9345,-2.5758,.6812;-3.8354,.3653,1.418;-3.1704,-.1351,1.9064;-.7218,-.9164,-2.0338; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141338/Gau-23596.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141338/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF90 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3976 1.3892 1.4415 1.4482 1.6159 1.4971 0.9642 1.0303 0.9941 0.9675 0.9647 0.964 0.9695 1.1025 1.0232 1.0252 1.53 1.3268 1.5236 0.9642 0.9681 0.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.03 107.7929 111.8366 108.1303 108.8996 110.0801 122.2671 115.3172 113.1044 110.1315 107.3433 107.9689 108.9316 106.9881 106.7492 107.8897 106.6516 104.5096 108.4865 109.5486 105.3908 106.0967 108.1551 104.5456 106.179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 13 11 13 5 4 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 1 9 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.8122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.155 177.8509 177.8994 177.7922 184.0887 177.7319 180.1698 179.7187 181.199 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -27.6875 91.233 -149.9126 171.6821 -60.3101 49.8652 177.8731 -68.5171 59.4907 -111.818 5.2403 47.6314 -66.5518 -82.0224 163.7945 117.3153 4.3486 -126.7112 120.3222 -15.2571 96.596 98.7092 -149.4377 139.963 28.2668 25.6622 -86.0339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 308 A 298 A 464 308 661.6564017669 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.24D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 33 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00225 0.00315 0.00386 0.00519 0.00824 0.01041 0.01647 0.02237 0.02407 0.02717 0.02958 0.03161 0.03375 0.03780 0.03841 0.04499 0.04575 0.05142 0.05386 0.06018 0.06286 0.06561 0.07078 0.07958 0.08313 0.08555 0.09536 0.10373 0.10798 0.11304 0.12169 0.12431 0.12517 0.13455 0.15070 0.15627 0.15929 0.16165 0.16192 0.17129 0.19510 0.23589 0.26768 0.29520 0.34088 0.37626 0.40846 0.42024 0.44247 0.45434 0.49105 0.51440 0.53565 0.53710 0.54110 0.54470 0.54553 0.54639 0.55483 0.61009 0.82232 0.92599 -1.60485241e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.68712 2.64000 2.77165 2.71915 3.17137 2.90751 1.82442 1.93803 1.86949 1.82978 1.83782 1.82748 1.83536 2.08505 1.92226 1.92499 2.98469 2.53166 2.95870 1.82652 1.84581 1.82840 1.92408 1.85940 1.95569 1.87742 1.91350 1.93162 2.20031 1.97134 1.96789 1.95478 1.88385 1.83979 1.92338 1.81975 1.85669 1.88937 1.74403 1.84232 1.95907 1.94366 1.85307 1.79394 1.93399 1.83371 1.87353 3.03080 2.91354 2.94598 3.00095 3.08993 3.23233 3.07670 3.12060 3.12814 3.19233 -0.56383 1.49917 -2.69399 3.09929 -0.94600 0.95701 -3.08827 -1.11121 1.12669 -1.86039 0.16483 0.70297 -1.25658 -1.52416 2.79947 2.10270 0.14791 -2.17656 2.15183 -0.12103 1.79552 1.80537 -2.56126 2.42804 0.43416 0.48977 -1.50411 0.00002 -0.00003 0.00005 -0.00004 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00000 0.00003 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00004 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00014 0.00005 -0.00011 0.00063 -0.00016 0.00002 0.00003 -0.00011 0.00003 0.00002 0.00001 -0.00002 0.00090 0.00009 -0.00005 -0.00031 -0.00161 0.00036 -0.00000 -0.00000 0.00001 0.00002 -0.00009 0.00013 -0.00004 -0.00010 0.00009 0.00021 -0.00030 -0.00004 -0.00042 -0.00003 0.00005 0.00007 0.00015 0.00003 -0.00013 -0.00036 0.00007 0.00003 -0.00005 0.00008 0.00020 -0.00007 -0.00003 -0.00010 0.00011 -0.00033 0.00016 0.00028 0.00018 -0.00004 0.00035 -0.00018 -0.00015 0.00010 0.00090 0.00086 0.00076 0.00029 -0.00058 0.00025 -0.00062 0.00032 -0.00056 -0.00035 -0.00040 -0.00026 -0.00021 0.00037 0.00042 0.00003 -0.00015 0.00015 -0.00003 0.00003 -0.00007 0.00015 0.00005 -0.00072 -0.00062 -0.00091 -0.00081 0.00006 -0.00003 0.00009 -0.00006 0.00003 -0.00018 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00010 -0.00003 0.00005 0.00001 -0.00019 -0.00028 0.00001 0.00003 0.00000 -0.00005 0.00004 -0.00001 0.00000 0.00003 -0.00002 0.00009 0.00015 0.00022 -0.00004 -0.00000 -0.00013 -0.00005 -0.00008 0.00001 -0.00004 0.00022 -0.00002 0.00006 0.00000 0.00001 -0.00000 0.00023 0.00001 -0.00009 0.00009 0.00004 -0.00012 -0.00014 -0.00020 0.00016 0.00036 -0.00008 0.00005 -0.00008 0.00017 0.00014 0.00017 0.00001 0.00026 0.00005 0.00031 0.00004 0.00030 -0.00023 -0.00044 0.00022 0.00030 -0.00022 -0.00014 -0.00002 -0.00002 -0.00016 -0.00016 -0.00046 -0.00039 -0.00052 -0.00045 -0.00004 -0.00007 0.00013 0.00010 0.00004 0.00011 0.00014 -0.00017 0.00066 -0.00034 0.00001 0.00005 -0.00011 0.00002 0.00001 0.00001 -0.00001 0.00100 0.00006 0.00000 -0.00030 -0.00180 0.00009 0.00000 0.00003 0.00002 -0.00003 -0.00005 0.00011 -0.00004 -0.00007 0.00007 0.00030 -0.00015 0.00018 -0.00046 -0.00004 -0.00007 0.00002 0.00007 0.00004 -0.00017 -0.00014 0.00005 0.00008 -0.00005 0.00009 0.00019 0.00016 -0.00003 -0.00019 0.00020 -0.00029 0.00004 0.00014 -0.00002 0.00012 0.00071 -0.00026 -0.00010 0.00003 0.00107 0.00100 0.00093 0.00030 -0.00032 0.00031 -0.00031 0.00035 -0.00026 -0.00058 -0.00084 -0.00004 0.00009 0.00015 0.00028 0.00001 -0.00017 -0.00001 -0.00019 -0.00043 -0.00046 -0.00037 -0.00040 -0.00076 -0.00069 -0.00079 -0.00072 2.68716 2.64011 2.77179 2.71897 3.17203 2.90717 1.82443 1.93809 1.86939 1.82980 1.83783 1.82749 1.83535 2.08605 1.92232 1.92499 2.98439 2.52985 2.95878 1.82653 1.84584 1.82841 1.92406 1.85935 1.95580 1.87738 1.91343 1.93169 2.20061 1.97118 1.96807 1.95432 1.88381 1.83972 1.92340 1.81982 1.85673 1.88920 1.74390 1.84237 1.95915 1.94361 1.85316 1.79413 1.93414 1.83369 1.87335 3.03100 2.91325 2.94602 3.00108 3.08991 3.23245 3.07741 3.12033 3.12804 3.19236 -0.56276 1.50017 -2.69306 3.09959 -0.94632 0.95731 -3.08859 -1.11086 1.12642 -1.86097 0.16398 0.70293 -1.25649 -1.52401 2.79975 2.10272 0.14774 -2.17657 2.15165 -0.12146 1.79507 1.80501 -2.56166 2.42729 0.43348 0.48898 -1.50483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000014 0.001368 0.000444 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.016565e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.422 1.397 1.4667 1.4389 1.6782 1.5386 0.9654 1.0256 0.9893 0.9683 0.9725 0.9671 0.9712 1.1034 1.0172 1.0187 1.5794 1.3397 1.5657 0.9666 0.9768 0.9675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.2419 106.5359 112.0529 107.5681 109.6357 110.6738 126.0684 112.9493 112.7516 112.0007 107.9364 105.4122 110.2013 104.2641 106.3807 108.2527 99.9257 105.5571 112.2465 111.3633 106.173 102.7852 110.8093 105.0641 107.3455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 13 11 13 5 4 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 9 20 1 1 1 9 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.6521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.9333 168.7924 171.9415 177.0399 185.1991 176.282 178.7971 179.229 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -32.3049 85.8962 -154.3543 177.576 -54.2017 54.8326 -176.9451 -63.6678 64.5545 -106.5925 9.444 40.2775 -71.9965 -87.328 160.398 120.476 8.4746 -124.7076 123.291 -6.9344 102.876 103.4403 -146.7493 139.1167 24.8757 28.0619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0198962341 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0412,-.8577,-.153;.8369,-2.0035,-.2382;-.5028,-.7498,1.1207;.8901,.2857,-.3766;-1.0345,-.8755,-1.1226;-2.0483,.216,-.9741;2.4672,.2711,-.025;4.3856,-2.5725,.1669;-.4565,2.8055,-.3304;-3.9601,1.17,1.934;3.4368,.1722,.1709;3.6398,.7486,.9236;-2.7331,.9657,-.7996;-2.203,1.8322,-.6767;3.6197,-.8751,.4628;-3.1901,.747,.0917;-1.3645,3.0964,-.4777;-1.3318,3.5763,-1.3134;3.7934,-2.1459,.802;2.9345,-2.5758,.6812;-3.8354,.3653,1.418;-3.1704,-.1351,1.9064;-.7218,-.9164,-2.0338; 0.000000 1.397604 0.000000 1.389220 2.283256 0.000000 1.441541 2.294043 2.292230 0.000000 1.448234 2.357207 2.308825 2.368326 0.000000 2.488608 3.713807 2.776606 2.999402 1.497136 0.000000 2.678884 2.806722 3.343083 1.615918 3.844670 4.614589 0.000000 4.681532 3.616795 5.303662 4.547878 5.824035 7.104444 3.435578 0.000000 3.701116 4.980784 3.840296 2.857426 3.809400 3.107057 3.881330 7.253717 0.000000 4.947508 6.148257 4.037327 5.444777 4.699619 3.608633 6.779149 9.315601 4.480819 0.000000 3.563104 3.414789 4.156049 2.607325 4.771043 5.603529 0.994057 2.904108 4.726867 7.669323 0.000000 4.085264 4.096384 4.409705 3.076623 5.354759 6.019982 1.581989 3.486893 4.752215 7.678409 0.969515 0.000000 3.382311 4.677277 3.406604 3.710715 2.525897 1.030314 5.303456 8.008113 2.964432 3.003313 6.295999 6.605407 0.000000 3.542053 4.913847 3.575999 3.471147 2.982631 1.650616 4.967153 7.970091 2.029109 3.215884 5.939760 6.154141 1.023207 0.000000 3.631145 3.083628 4.176577 3.082644 4.916757 5.948264 1.697043 1.885549 5.549027 7.987549 1.102536 1.687941 6.733579 6.521617 0.000000 3.616064 4.887783 3.243508 4.132781 2.958657 1.649685 5.678489 8.271355 3.447892 2.041079 6.652197 6.880368 1.025229 1.656060 7.010121 0.000000 4.209028 5.559873 4.253258 3.604586 4.037405 3.001770 4.782136 8.100291 0.964700 4.032982 5.658902 5.702514 2.552730 1.529957 6.441973 3.029312 0.000000 4.784517 6.082210 5.032564 4.079486 4.465780 3.452523 5.197750 8.525673 1.525284 4.821209 6.044001 6.141422 3.007076 2.050865 6.891074 3.665019 0.964231 0.000000 4.080552 3.137426 4.528649 3.966268 5.350365 6.546725 2.878365 0.967477 6.622790 8.508509 2.428880 2.901153 7.405675 7.346366 1.326756 7.592281 7.464808 7.967847 0.000000 3.466839 2.360661 3.916964 3.672437 4.679431 5.946664 2.970235 1.539598 6.440577 7.945835 2.839828 3.407053 6.845258 6.904207 1.846542 6.992748 7.210948 7.747763 0.968091 0.000000 4.357954 5.494033 3.526713 5.055423 3.979892 2.989694 6.466407 8.819330 4.519797 0.964032 7.380860 7.501347 2.548246 3.033920 7.617705 1.523590 4.142269 4.902996 8.055094 7.417811 0.000000 3.883024 4.914144 2.848018 4.677285 3.779609 3.111255 5.973153 8.127747 4.584296 1.525683 6.838236 6.937297 2.953950 3.388044 6.981212 2.017848 4.403192 5.246158 7.332004 6.687886 0.964933 0.000000 2.030539 2.614525 3.166487 2.605761 0.964239 2.040803 3.951713 5.802730 4.101786 5.530205 4.831163 5.526545 3.018458 3.404470 5.008366 3.657430 4.351630 4.590753 5.471868 4.847037 4.822050 4.704412 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3524,-.5901,.3779;-1.5289,-1.2769,.6901;.1464,-1.0306,-.8416;-.6793,.8081,.2501;.6636,-.7724,1.3937;2.0174,-.2341,1.049;-2.148,1.3134,-.1956;-5.0297,-.5161,.1937;1.5418,2.5102,-.3282;4.0486,-.871,-1.8648;-3.0853,1.5496,-.4276;-3.073,1.9459,-1.3123;2.9341,.1216,.7414;2.7804,1.0626,.3701;-3.6726,.617,-.4615;3.2384,-.4769,-.0334;2.4957,2.4555,-.1952;2.6818,3.1075,.4903;-4.3403,-.5292,-.4848;-3.7137,-1.2106,-.2014;3.6374,-1.404,-1.1747;2.8135,-1.7161,-1.5682;.3914,-.4546,2.2624; 1.3087754 0.4219937 0.3701844 -24.65561 -24.64360 -24.64288 -19.20117 -19.17511 -19.17231 -19.15465 -19.15458 -19.12734 -6.85510 -1.20671 -1.16359 -1.15832 -1.10332 -1.08055 -1.06156 -1.04521 -1.03891 -1.01327 -0.60381 -0.59429 -0.57754 -0.57656 -0.57283 -0.57171 -0.55468 -0.55401 -0.53460 -0.51030 -0.50166 -0.45819 -0.44919 -0.43376 -0.42409 -0.42266 -0.41849 -0.41185 -0.40738 -0.39483 -0.38852 -0.37456 -0.37053 -0.36539 -0.35128 -0.34822 -0.32953 -0.01059 0.00811 0.02131 0.02412 0.05492 0.05927 0.08343 0.09191 0.10350 0.11112 0.11750 0.12486 0.13860 0.14125 0.14339 0.14416 0.15053 0.15932 0.16364 0.16926 0.17461 0.17923 0.18347 0.19171 0.19682 0.20050 0.21101 0.22171 0.22278 0.22655 0.24323 0.25008 0.25360 0.25935 0.27888 0.28282 0.28530 0.28700 0.28925 0.30106 0.30440 0.31188 0.32042 0.32743 0.34133 0.35210 0.35779 0.36184 0.37520 0.39221 0.40153 0.41535 0.44091 0.45348 0.46532 0.47474 0.48493 0.48770 0.49932 0.51131 0.51634 0.51992 0.52997 0.55338 0.55414 0.56402 0.58881 0.59594 0.60261 0.61813 0.64207 0.66786 0.68541 0.75143 0.87522 0.89395 0.91595 0.94103 0.94993 0.95684 0.96277 0.97580 0.98103 0.99021 0.99435 1.00050 1.01472 1.03240 1.03869 1.05169 1.07250 1.08150 1.11627 1.14241 1.16834 1.18861 1.20699 1.22047 1.23918 1.25916 1.27070 1.28884 1.31077 1.31994 1.34205 1.35158 1.36094 1.38293 1.39222 1.39644 1.40909 1.41631 1.43091 1.44085 1.45352 1.45530 1.47163 1.49504 1.51100 1.52389 1.54791 1.57211 1.59120 1.60720 1.61270 1.62232 1.64802 1.65577 1.66556 1.69333 1.72465 1.77505 1.78719 1.81916 1.84301 1.84402 1.90421 1.96040 1.96858 1.97717 1.98087 1.98484 2.00672 2.03939 2.05079 2.05669 2.08960 2.13763 2.14958 2.23406 2.25090 2.30635 2.31577 2.33513 2.36392 2.41416 2.51467 2.52423 2.58052 2.58961 2.59803 2.60280 2.63915 2.64539 2.67524 2.72140 2.77785 2.79190 2.82338 2.83674 3.09255 3.11278 3.13291 3.13650 3.14363 3.16314 3.19410 3.20154 3.21996 3.24344 3.26426 3.28089 3.29133 3.29475 3.29909 3.30402 3.45740 3.49682 3.50854 3.64526 3.65986 3.67993 3.76868 3.78522 3.79174 3.80113 3.81942 3.83192 3.84334 3.84734 3.85651 3.86147 3.87297 3.87823 3.88968 3.90849 3.91679 3.96326 4.02538 4.09805 4.23714 4.25293 4.37361 4.65019 4.66490 4.93997 4.94300 4.96136 5.03384 5.09510 5.13746 5.27944 5.31342 5.34511 5.40066 5.54078 5.56630 5.58573 5.58994 5.61655 5.76081 5.78153 5.85221 6.29434 6.31354 6.33173 6.40355 6.43918 6.47528 6.53658 6.57729 6.65903 14.56669 49.82701 49.84628 49.86340 49.87443 49.90468 49.95777 66.82562 66.83693 66.84461 1-A. -4.6428 7.5461 -1.6863 9.0190 2.1274 -46.2173 -47.4265 2.9098 -4.3094 1.3589 32.6329 -15.7118 -16.9210 2.9098 -4.3094 1.3589 -167.5693 58.4749 -5.1676 -1.4381 26.5044 -28.7385 14.2055 5.4215 -4.2609 39.6936 -1306.5571 -481.0511 -199.3844 103.3677 -217.5862 85.8879 31.0282 -43.4438 5.2527 -424.5899 -349.1456 -132.4719 -12.5560 69.2422 -47.1634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0127,-.8743,-.1508;.8819,-1.9763,-.2375;-.5222,-.7662,1.1455;.7815,.3299,-.4162;-1.0978,-.9843,-1.0892;-2.111,.1678,-.9725;2.3971,.5548,-.0216;4.0906,-2.4042,.0973;-.0875,2.0441,-.409;-3.94,1.1557,2.0342;3.3603,.4557,.1811;3.5619,1.009,.9535;-2.7038,.983,-.7833;-2.0444,1.7424,-.6309;3.4995,-.6104,.4294;-3.1808,.7933,.0965;-.8098,2.6946,-.3786;-.6513,3.2928,-1.1211;3.4865,-1.9256,.6836;2.5841,-2.1883,.4177;-3.8849,.3967,1.4375;-3.3095,-.2368,1.889;-.7949,-1.1089,-1.9974; 0.000000 1.421964 0.000000 1.397028 2.312635 0.000000 1.466694 2.315245 2.310806 0.000000 1.438911 2.372530 2.318007 2.389943 0.000000 2.482777 3.754248 2.807612 2.949921 1.538589 0.000000 2.804629 2.957870 3.410172 1.678217 3.965236 4.623461 0.000000 4.386140 3.254360 5.005891 4.323013 5.508494 6.798399 3.411388 0.000000 2.930820 4.139181 3.240901 1.921943 3.264163 2.816507 2.922512 6.123683 0.000000 4.931470 6.182267 4.020595 5.383225 4.734273 3.655375 6.689260 8.995246 4.647648 0.000000 3.640849 3.497467 4.182879 2.650055 4.854090 5.598953 0.989293 2.952792 3.841670 7.564283 0.000000 4.188499 4.184821 4.457315 3.172967 5.464316 6.049637 1.585496 3.558387 4.030575 7.580769 0.971233 0.000000 3.330458 4.681041 3.396989 3.564899 2.557870 1.025562 5.175162 7.642729 2.848025 3.081643 6.162884 6.501971 0.000000 3.347555 4.748356 3.430205 3.166588 2.922485 1.612634 4.637740 7.440601 1.992476 3.322721 5.614808 5.871874 1.017217 0.000000 3.569499 3.026948 4.087884 2.997737 4.856071 5.835051 1.666219 1.917662 4.540407 7.812844 1.103360 1.703174 6.518420 6.115120 0.000000 3.588802 4.928247 3.255907 4.022148 2.984049 1.636672 5.584257 7.943351 3.374770 2.112425 6.550374 6.800377 1.018661 1.649695 6.834295 0.000000 3.663981 4.969811 3.792496 2.850559 3.757933 2.903537 3.871725 7.087842 0.972530 4.241260 4.766109 4.871078 2.584686 1.579431 5.490494 3.076139 0.000000 4.326043 5.558332 4.650801 3.365857 4.300453 3.452316 4.242432 7.511686 1.544104 5.033766 5.083121 5.222133 3.108391 2.141204 5.904895 3.758829 0.966555 0.000000 3.747775 2.763208 4.198511 3.689733 5.004582 6.201391 2.799449 0.968277 5.452192 8.153083 2.437019 2.947972 6.995152 6.765678 1.339695 7.224350 6.397943 6.900084 0.000000 2.965308 1.836277 3.493054 3.207201 4.156633 5.433958 2.784386 1.555152 5.072926 7.507365 2.765701 3.386135 6.281862 6.162312 1.824283 6.498320 5.999674 6.548207 0.976763 0.000000 4.374030 5.581946 3.570038 5.021515 4.007374 3.001248 6.451111 8.558508 4.532555 0.967060 7.353513 7.487537 2.582823 3.078464 7.520562 1.565675 4.246779 5.038883 7.765250 7.040616 0.000000 3.928916 5.011510 2.932953 4.729825 3.784205 3.128675 6.069764 7.916341 4.567815 1.535484 6.919703 7.045777 2.999368 3.444990 6.973673 2.071410 4.470336 5.346496 7.105728 6.380307 0.967545 0.000000 2.019168 2.580979 3.173312 2.656168 0.965442 2.100538 4.106142 5.471142 3.600679 5.592313 4.945649 5.672263 3.081179 3.399767 4.957784 3.700725 4.133650 4.490363 5.117211 4.291371 4.859358 4.710428 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2654,-.6742,.3501;-1.4638,-1.3995,.5948;.2486,-1.0001,-.9073;-.6346,.745,.3233;.7309,-.921,1.3586;2.0575,-.1924,1.0821;-2.0957,1.376,-.209;-4.6428,-.8649,.1486;.7346,2.0626,.0345;4.0979,-.4664,-1.9384;-3.0409,1.5426,-.4488;-3.0581,1.9594,-1.3259;2.8784,.3399,.7744;2.4945,1.2184,.4346;-3.5127,.5461,-.4912;3.268,-.1662,-.0191;1.6262,2.4345,-.0772;1.6682,3.1919,.5218;-3.9195,-.7303,-.4809;-3.1468,-1.2005,-.1121;3.8057,-1.0302,-1.209;3.0576,-1.5314,-1.5627;.4064,-.7548,2.2525; 1.3192905 0.4686579 0.4072899 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.97D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -1.82661453e+00 2.96886420e+00 -6.63435040e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.005161416 0.000268015 -0.005380851 0.008361761 -0.007779543 -0.000440024 -0.004620419 0.001409844 0.008851224 0.004401413 0.006507021 -0.001425401 -0.002647566 -0.000289767 -0.001434131 0.000425420 -0.000433145 0.000564817 0.000412813 -0.000672313 -0.000135353 0.001813089 -0.001101709 -0.000794071 0.003207925 -0.001242890 0.001312421 -0.001447602 0.002887029 0.001916825 -0.000624162 0.000854697 -0.000088973 0.000997127 0.001378454 0.000749514 -0.001076644 0.001155812 0.000539624 -0.001400612 -0.002523637 -0.000165008 -0.000735775 0.001361851 -0.000699759 0.001014436 0.000745190 -0.003071156 -0.000652809 0.000933753 0.000995957 -0.000619888 0.002426800 -0.002411525 0.000732956 -0.001120384 0.000623146 -0.003589979 -0.000796338 -0.000174220 -0.001573556 -0.001062294 -0.000182110 0.001814390 -0.002321311 0.001232447 0.000969096 -0.000585135 -0.000383393 0.008851224 0.002609921 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.016002273953 -784.016002763709 -0.000000489756 -784.016002754077 0.000000009632 -784.016002779536 -0.000000025460 -784.016002779606 -0.000000000070 -784.016002779617 -0.000000000012 -784.016002780 6 7.814050473344e+02 -3.198204079153e+03 9.564291222965e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT13533S Wed Jun 28 14:00:27 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.993391 -0.430033 -0.455505 -0.481244 -0.808493 0.545873 0.413101 0.352047 0.336885 0.330062 -0.561276 0.374761 -0.768616 0.523067 0.575911 0.535370 -0.623110 0.336410 -0.589828 0.360330 -0.614072 0.332728 0.322241 1.00000 -24.66246 -24.65501 -24.64781 -19.20519 -19.18299 -19.16862 -19.15313 -19.14776 -19.13267 -6.86663 -1.20899 -1.16788 -1.16384 -1.10549 -1.08853 -1.05504 -1.03966 -1.03362 -1.01866 -0.60711 -0.59437 -0.58398 -0.58180 -0.57592 -0.56727 -0.55589 -0.55197 -0.53451 -0.51495 -0.50381 -0.45727 -0.45142 -0.43670 -0.42720 -0.42451 -0.42061 -0.41342 -0.41068 -0.39785 -0.39322 -0.38211 -0.37337 -0.36616 -0.34947 -0.34532 -0.33527 -0.01015 0.01066 0.02239 0.02441 0.06023 0.06131 0.08484 0.09337 0.10177 0.11500 0.12038 0.12501 0.13906 0.14241 0.14371 0.14884 0.15190 0.16525 0.16566 0.16815 0.17905 0.17935 0.18642 0.19416 0.20096 0.20265 0.21569 0.22593 0.22874 0.23443 0.24020 0.24362 0.25249 0.25645 0.27200 0.27641 0.28169 0.28479 0.29058 0.29452 0.30006 0.31447 0.31899 0.33110 0.34061 0.34919 0.35764 0.38028 0.38243 0.38872 0.39646 0.41411 0.44662 0.46625 0.47587 0.48523 0.48955 0.49807 0.50536 0.50722 0.51497 0.52011 0.54551 0.55106 0.55593 0.57877 0.58561 0.59220 0.59716 0.63238 0.64991 0.67501 0.68992 0.75465 0.88007 0.89951 0.91734 0.94988 0.95562 0.96058 0.96254 0.97626 0.98847 0.99477 1.00812 1.01783 1.02333 1.03208 1.04615 1.05847 1.06536 1.09230 1.10747 1.16350 1.18222 1.19711 1.21091 1.22474 1.24095 1.25515 1.27279 1.29437 1.31274 1.32479 1.34354 1.35161 1.36255 1.37029 1.38474 1.38682 1.39670 1.40844 1.41950 1.42842 1.44483 1.45724 1.46241 1.48374 1.49129 1.49870 1.54879 1.56237 1.59129 1.59805 1.61112 1.63091 1.64137 1.64852 1.70597 1.72091 1.74331 1.76703 1.77838 1.81598 1.83178 1.84245 1.89919 1.95153 1.97427 1.98078 1.98808 2.00654 2.01739 2.05100 2.07655 2.11016 2.14215 2.16651 2.20142 2.21924 2.24629 2.29201 2.31053 2.37269 2.39078 2.39560 2.49049 2.53732 2.57114 2.58508 2.59975 2.62068 2.66007 2.67587 2.71237 2.72636 2.76311 2.78371 2.81086 2.85153 3.09236 3.09611 3.11343 3.13326 3.15077 3.15988 3.17502 3.18392 3.20491 3.22454 3.26244 3.27500 3.28713 3.29758 3.31516 3.32770 3.45964 3.47817 3.50745 3.65692 3.67545 3.68727 3.77124 3.78563 3.79364 3.80294 3.81419 3.83203 3.83718 3.84002 3.85069 3.85576 3.86449 3.87949 3.88803 3.89205 3.91401 3.94743 3.97472 4.07603 4.20512 4.22005 4.34995 4.63874 4.66045 4.94165 4.94982 4.96239 5.03812 5.09421 5.13941 5.28145 5.30336 5.34990 5.38104 5.53470 5.58188 5.59143 5.59995 5.61916 5.69370 5.72305 5.80453 6.29558 6.31236 6.34621 6.41065 6.43558 6.52152 6.57474 6.61951 6.67234 14.53841 49.82394 49.84617 49.86297 49.87256 49.89505 49.95745 66.81522 66.83270 66.83926 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.041315 -0.447278 -0.444311 -0.524858 -0.781806 0.522979 0.408286 0.353344 0.342664 0.331072 -0.526520 0.378086 -0.711797 0.490381 0.559994 0.549118 -0.657639 0.340352 -0.619804 0.365760 -0.625185 0.331679 0.324168 1.00000 -1.79551129e+00 2.65129638e+00 -2.83843303e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5637 6.7389 -0.7215 8.1708 -7.7232 -48.0351 -46.8003 -1.2115 -4.8853 -0.6683 26.4630 -13.8489 -12.6141 -1.2115 -4.8853 -0.6683 -136.2349 50.9634 -4.1405 -9.1746 21.6401 -42.3664 15.6374 4.0669 0.9550 34.4940 -1351.0265 -479.7675 -195.0719 102.6220 -192.1690 25.3962 40.7892 -48.5192 -9.9564 -398.1750 -293.2577 -130.4486 -59.9228 49.8952 -44.2173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0160028 4.399E-9 2.413E-5 16.7622928,-7.1249455,-9.6373473,-8.8681731,-3.2686821,1.7720693 C01 [X(B1F3H13O6)] 2.5468005 1.9436445 -0.2642985 -0.000075877 -0.000027180 0.000015528 -0.000005423 -0.000023852 0.000000496 0.000019875 -0.000006875 -0.000018628 0.000004423 0.000048108 -0.000003862 0.000059428 0.000022957 0.000029379 0.000017055 -0.000002681 0.000000112 0.000001347 -0.000009874 -0.000032604 -0.000003226 0.000000224 -0.000025837 0.000001237 0.000012544 -0.000002661 0.000004054 -0.000009968 0.000047049 0.000002692 0.000038022 -0.000038855 0.000008542 -0.000006596 -0.000023486 -0.000002693 0.000000420 0.000018729 -0.000018455 -0.000014547 0.000020137 0.000003300 -0.000062121 -0.000010386 -0.000009360 -0.000011995 0.000037293 -0.000012182 -0.000018954 0.000000621 0.000003193 0.000000564 0.000001701 0.000022614 0.000032764 -0.000036640 -0.000012869 -0.000000934 -0.000018123 0.000026652 0.000035226 0.000012482 0.000018104 0.000005496 0.000019894 -0.000052433 -0.000000749 0.000007661 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0127,-.8743,-.1508;.8819,-1.9763,-.2375;-.5222,-.7662,1.1455;.7815,.3299,-.4162;-1.0978,-.9843,-1.0892;-2.111,.1678,-.9725;2.3971,.5548,-.0216;4.0906,-2.4042,.0973;-.0875,2.0441,-.409;-3.94,1.1557,2.0342;3.3603,.4557,.1811;3.5619,1.009,.9535;-2.7038,.983,-.7833;-2.0444,1.7424,-.6309;3.4995,-.6104,.4294;-3.1808,.7933,.0965;-.8098,2.6946,-.3786;-.6513,3.2928,-1.1211;3.4865,-1.9256,.6836;2.5841,-2.1883,.4177;-3.8849,.3967,1.4375;-3.3095,-.2368,1.889;-.7949,-1.1089,-1.9974; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF90 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0127,-.8743,-.1508;.8819,-1.9763,-.2375;-.5222,-.7662,1.1455;.7815,.3299,-.4162;-1.0978,-.9843,-1.0892;-2.111,.1678,-.9725;2.3971,.5548,-.0216;4.0906,-2.4042,.0973;-.0875,2.0441,-.409;-3.94,1.1557,2.0342;3.3603,.4557,.1811;3.5619,1.009,.9535;-2.7038,.983,-.7833;-2.0444,1.7424,-.6309;3.4995,-.6104,.4294;-3.1808,.7933,.0965;-.8098,2.6946,-.3786;-.6513,3.2928,-1.1211;3.4865,-1.9256,.6836;2.5841,-2.1883,.4177;-3.8849,.3967,1.4375;-3.3095,-.2368,1.889;-.7949,-1.1089,-1.9974; Optimization basicity/ CONF90 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF90/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.422 1.397 1.4667 1.4389 1.6782 1.5386 0.9654 1.0256 0.9893 0.9683 0.9725 0.9671 0.9712 1.1034 1.0172 1.0187 1.5794 1.3397 1.5657 0.9666 0.9768 0.9675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.2419 106.5359 112.0529 107.5681 109.6357 110.6738 126.0684 112.9493 112.7516 112.0007 107.9364 105.4122 110.2013 104.2641 106.3807 108.2527 99.9257 105.5571 112.2465 111.3633 106.173 102.7852 110.8093 105.0641 107.3455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 13 11 13 5 4 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 1 9 20 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.6521 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.9333 168.7924 171.9415 177.0399 185.1991 176.282 178.7971 179.229 182.9072 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -32.3049 85.8962 -154.3543 177.576 -54.2017 54.8326 -176.9451 -63.6678 64.5545 -106.5925 9.444 40.2775 -71.9965 -87.328 160.398 120.476 8.4746 -124.7076 123.291 -6.9344 102.876 103.4403 -146.7493 139.1167 24.8757 28.0619 -86.1791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00113 0.00134 0.00212 0.00298 0.00344 0.00514 0.00713 0.00874 0.01187 0.01306 0.01398 0.01591 0.01632 0.01838 0.02081 0.02251 0.02326 0.02702 0.02936 0.03056 0.03471 0.03531 0.03570 0.03726 0.04016 0.04220 0.05124 0.05344 0.05450 0.05651 0.06272 0.06467 0.07431 0.08057 0.08301 0.08521 0.08855 0.08994 0.09374 0.09854 0.10607 0.13090 0.16877 0.18677 0.24043 0.25448 0.27772 0.29795 0.34736 0.37014 0.38109 0.38915 0.43958 0.47325 0.49292 0.50727 0.51857 0.51902 0.52161 0.52236 0.52294 0.65690 0.99004 Angle between quadratic step and forces= 62.68 degrees. 1 2 3 0.00168881 0.00000496 0.00000000 0.00000189 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.68712 2.64000 2.77165 2.71915 3.17137 2.90751 1.82442 1.93803 1.86949 1.82978 1.83782 1.82748 1.83536 2.08505 1.92226 1.92499 2.98469 2.53166 2.95870 1.82652 1.84581 1.82840 1.92408 1.85940 1.95569 1.87742 1.91350 1.93162 2.20031 1.97134 1.96789 1.95478 1.88385 1.83979 1.92338 1.81975 1.85669 1.88937 1.74403 1.84232 1.95907 1.94366 1.85307 1.79394 1.93399 1.83371 1.87353 3.03080 2.91354 2.94598 3.00095 3.08993 3.23233 3.07670 3.12060 3.12814 3.19233 -0.56383 1.49917 -2.69399 3.09929 -0.94600 0.95701 -3.08827 -1.11121 1.12669 -1.86039 0.16483 0.70297 -1.25658 -1.52416 2.79947 2.10270 0.14791 -2.17656 2.15183 -0.12103 1.79552 1.80537 -2.56126 2.42804 0.43416 0.48977 -1.50411 0.00002 -0.00003 0.00005 -0.00004 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00000 0.00003 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00004 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00011 0.00004 -0.00018 0.00204 -0.00077 -0.00004 0.00015 -0.00023 0.00003 -0.00000 -0.00001 -0.00004 0.00289 -0.00014 0.00009 0.00039 -0.00516 -0.00070 -0.00000 0.00017 -0.00000 -0.00014 0.00013 -0.00002 0.00004 0.00004 -0.00004 0.00141 0.00023 0.00056 -0.00029 -0.00037 -0.00052 -0.00011 -0.00014 0.00003 -0.00013 0.00022 -0.00004 0.00080 -0.00011 0.00020 0.00039 0.00237 0.00005 -0.00035 0.00034 -0.00110 -0.00040 0.00033 -0.00040 0.00019 0.00133 0.00002 0.00016 0.00029 0.00292 0.00284 0.00289 0.00027 0.00056 0.00044 0.00072 0.00040 0.00068 -0.00157 -0.00272 0.00014 0.00030 -0.00072 -0.00056 0.00047 0.00004 -0.00023 -0.00066 -0.00032 -0.00009 -0.00049 -0.00026 0.00177 0.00071 0.00204 0.00098 0.00022 -0.00011 0.00004 -0.00018 0.00204 -0.00077 -0.00004 0.00015 -0.00023 0.00003 -0.00000 -0.00001 -0.00004 0.00289 -0.00014 0.00009 0.00039 -0.00516 -0.00070 -0.00000 0.00017 -0.00000 -0.00014 0.00013 -0.00002 0.00004 0.00004 -0.00004 0.00141 0.00023 0.00056 -0.00029 -0.00037 -0.00052 -0.00011 -0.00014 0.00003 -0.00013 0.00022 -0.00004 0.00080 -0.00011 0.00020 0.00039 0.00237 0.00005 -0.00035 0.00034 -0.00110 -0.00040 0.00033 -0.00040 0.00019 0.00133 0.00002 0.00016 0.00029 0.00292 0.00284 0.00289 0.00027 0.00056 0.00044 0.00072 0.00039 0.00068 -0.00157 -0.00272 0.00014 0.00030 -0.00072 -0.00056 0.00047 0.00004 -0.00023 -0.00066 -0.00032 -0.00009 -0.00049 -0.00026 0.00177 0.00070 0.00204 0.00098 2.68735 2.63989 2.77169 2.71897 3.17341 2.90674 1.82439 1.93819 1.86927 1.82981 1.83781 1.82746 1.83532 2.08794 1.92212 1.92508 2.98508 2.52649 2.95800 1.82652 1.84598 1.82839 1.92395 1.85953 1.95567 1.87745 1.91354 1.93158 2.20172 1.97156 1.96845 1.95449 1.88348 1.83927 1.92326 1.81962 1.85672 1.88923 1.74426 1.84228 1.95987 1.94354 1.85327 1.79433 1.93636 1.83377 1.87318 3.03114 2.91243 2.94558 3.00127 3.08953 3.23252 3.07804 3.12062 3.12829 3.19263 -0.56091 1.50202 -2.69110 3.09956 -0.94544 0.95745 -3.08755 -1.11082 1.12737 -1.86196 0.16211 0.70311 -1.25628 -1.52488 2.79891 2.10317 0.14795 -2.17679 2.15118 -0.12135 1.79544 1.80488 -2.56151 2.42981 0.43487 0.49181 -1.50313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000014 0.005765 0.001688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.004113e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 676.3638183426 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0211793059 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.421964 0.000000 1.397028 2.312635 0.000000 1.466694 2.315245 2.310806 0.000000 1.438911 2.372530 2.318007 2.389943 0.000000 2.482777 3.754248 2.807612 2.949921 1.538589 0.000000 2.804629 2.957870 3.410172 1.678217 3.965236 4.623461 0.000000 4.386140 3.254360 5.005891 4.323013 5.508494 6.798399 3.411388 0.000000 2.930820 4.139181 3.240901 1.921943 3.264163 2.816507 2.922512 6.123683 0.000000 4.931470 6.182267 4.020595 5.383225 4.734273 3.655375 6.689260 8.995246 4.647648 0.000000 3.640849 3.497467 4.182879 2.650055 4.854090 5.598953 0.989293 2.952792 3.841670 7.564283 0.000000 4.188499 4.184821 4.457315 3.172967 5.464316 6.049637 1.585496 3.558387 4.030575 7.580769 0.971233 0.000000 3.330458 4.681041 3.396989 3.564899 2.557870 1.025562 5.175162 7.642729 2.848025 3.081643 6.162884 6.501971 0.000000 3.347555 4.748356 3.430205 3.166588 2.922485 1.612634 4.637740 7.440601 1.992476 3.322721 5.614808 5.871874 1.017217 0.000000 3.569499 3.026948 4.087884 2.997737 4.856071 5.835051 1.666219 1.917662 4.540407 7.812844 1.103360 1.703174 6.518420 6.115120 0.000000 3.588802 4.928247 3.255907 4.022148 2.984049 1.636672 5.584257 7.943351 3.374770 2.112425 6.550374 6.800377 1.018661 1.649695 6.834295 0.000000 3.663981 4.969811 3.792496 2.850559 3.757933 2.903537 3.871725 7.087842 0.972530 4.241260 4.766109 4.871078 2.584686 1.579431 5.490494 3.076139 0.000000 4.326043 5.558332 4.650801 3.365857 4.300453 3.452316 4.242432 7.511686 1.544104 5.033766 5.083121 5.222133 3.108391 2.141204 5.904895 3.758829 0.966555 0.000000 3.747775 2.763208 4.198511 3.689733 5.004582 6.201391 2.799449 0.968277 5.452192 8.153083 2.437019 2.947972 6.995152 6.765678 1.339695 7.224350 6.397943 6.900084 0.000000 2.965308 1.836277 3.493054 3.207201 4.156633 5.433958 2.784386 1.555152 5.072926 7.507365 2.765701 3.386135 6.281862 6.162312 1.824283 6.498320 5.999674 6.548207 0.976763 0.000000 4.374030 5.581946 3.570038 5.021515 4.007374 3.001248 6.451111 8.558508 4.532555 0.967060 7.353513 7.487537 2.582823 3.078464 7.520562 1.565675 4.246779 5.038883 7.765250 7.040616 0.000000 3.928916 5.011510 2.932953 4.729825 3.784205 3.128675 6.069764 7.916341 4.567815 1.535484 6.919703 7.045777 2.999368 3.444990 6.973673 2.071410 4.470336 5.346496 7.105728 6.380307 0.967545 0.000000 2.019168 2.580979 3.173312 2.656168 0.965442 2.100538 4.106142 5.471142 3.600679 5.592313 4.945649 5.672263 3.081179 3.399767 4.957784 3.700725 4.133650 4.490363 5.117211 4.291371 4.859358 4.710428 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2654,-.6742,.3501;-1.4638,-1.3995,.5948;.2486,-1.0001,-.9073;-.6346,.745,.3233;.7309,-.921,1.3586;2.0575,-.1924,1.0821;-2.0957,1.376,-.209;-4.6428,-.8649,.1486;.7346,2.0626,.0345;4.0979,-.4664,-1.9384;-3.0409,1.5426,-.4488;-3.0581,1.9594,-1.3259;2.8784,.3399,.7744;2.4945,1.2184,.4346;-3.5127,.5461,-.4912;3.268,-.1662,-.0191;1.6262,2.4345,-.0772;1.6682,3.1919,.5218;-3.9195,-.7303,-.4809;-3.1468,-1.2005,-.1121;3.8057,-1.0302,-1.209;3.0576,-1.5314,-1.5627;.4064,-.7548,2.2525; 1.3192905 0.4686579 0.4072899 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.97D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016002779638 -784.016002780 1 7.814050388219e+02 -3.198204061508e+03 9.564291131641e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.86D+01 8.83D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.51D+00 1.22D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.38D-02 1.77D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.02D-05 6.98D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.04D-07 3.34D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.33D-10 8.99D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.10D-13 3.20D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.35D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 399 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.224 1.325 80.675 -1.096 -0.998 73.855 76.982 1.872 76.157 -1.558 -0.897 71.485 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3156.100S Wed Jun 28 14:08:29 2023 -24.66246 -24.65500 -24.64781 -19.20519 -19.18299 -19.16862 -19.15312 -19.14776 -19.13267 -6.86663 -1.20899 -1.16788 -1.16384 -1.10549 -1.08853 -1.05504 -1.03966 -1.03362 -1.01866 -0.60711 -0.59437 -0.58398 -0.58180 -0.57592 -0.56727 -0.55589 -0.55197 -0.53451 -0.51495 -0.50381 -0.45727 -0.45142 -0.43670 -0.42720 -0.42451 -0.42061 -0.41342 -0.41068 -0.39785 -0.39322 -0.38211 -0.37337 -0.36616 -0.34947 -0.34532 -0.33527 -0.01015 0.01066 0.02239 0.02441 0.06023 0.06131 0.08484 0.09337 0.10177 0.11500 0.12038 0.12501 0.13906 0.14241 0.14371 0.14884 0.15190 0.16525 0.16566 0.16815 0.17905 0.17935 0.18642 0.19416 0.20096 0.20265 0.21569 0.22593 0.22874 0.23443 0.24020 0.24362 0.25249 0.25645 0.27200 0.27641 0.28169 0.28479 0.29058 0.29452 0.30006 0.31447 0.31899 0.33110 0.34062 0.34919 0.35764 0.38028 0.38243 0.38872 0.39646 0.41411 0.44662 0.46625 0.47587 0.48523 0.48955 0.49807 0.50536 0.50722 0.51497 0.52011 0.54551 0.55106 0.55593 0.57877 0.58561 0.59220 0.59716 0.63238 0.64991 0.67501 0.68992 0.75465 0.88007 0.89951 0.91734 0.94988 0.95562 0.96058 0.96254 0.97626 0.98847 0.99477 1.00812 1.01783 1.02333 1.03208 1.04615 1.05847 1.06536 1.09230 1.10747 1.16350 1.18222 1.19711 1.21091 1.22474 1.24095 1.25515 1.27279 1.29437 1.31274 1.32479 1.34354 1.35161 1.36255 1.37029 1.38474 1.38682 1.39670 1.40844 1.41950 1.42842 1.44483 1.45724 1.46241 1.48374 1.49129 1.49870 1.54879 1.56237 1.59129 1.59805 1.61112 1.63091 1.64137 1.64852 1.70597 1.72091 1.74331 1.76703 1.77838 1.81598 1.83178 1.84245 1.89919 1.95153 1.97427 1.98078 1.98808 2.00654 2.01739 2.05100 2.07655 2.11016 2.14215 2.16651 2.20142 2.21924 2.24629 2.29201 2.31053 2.37269 2.39078 2.39560 2.49049 2.53732 2.57114 2.58508 2.59975 2.62068 2.66007 2.67587 2.71237 2.72636 2.76311 2.78371 2.81086 2.85153 3.09236 3.09611 3.11343 3.13326 3.15077 3.15988 3.17502 3.18392 3.20491 3.22454 3.26244 3.27500 3.28713 3.29758 3.31516 3.32770 3.45964 3.47817 3.50745 3.65692 3.67545 3.68727 3.77124 3.78563 3.79364 3.80294 3.81419 3.83203 3.83718 3.84002 3.85069 3.85576 3.86449 3.87949 3.88803 3.89205 3.91401 3.94743 3.97472 4.07603 4.20512 4.22005 4.34995 4.63874 4.66045 4.94165 4.94982 4.96239 5.03812 5.09421 5.13941 5.28145 5.30336 5.34990 5.38104 5.53470 5.58188 5.59143 5.59995 5.61916 5.69370 5.72305 5.80453 6.29558 6.31236 6.34622 6.41065 6.43558 6.52152 6.57474 6.61951 6.67234 14.53841 49.82394 49.84617 49.86297 49.87256 49.89505 49.95745 66.81522 66.83270 66.83926 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.041315 -0.447278 -0.444311 -0.524858 -0.781806 0.522979 0.408286 0.353344 0.342664 0.331072 -0.526520 0.378086 -0.711797 0.490381 0.559994 0.549118 -0.657639 0.340352 -0.619804 0.365760 -0.625185 0.331679 0.324168 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.041315 -0.447278 -0.444311 -0.524858 -0.457639 0.819846 0.850681 0.025377 0.099301 0.037566 1.00000 -1.79551124e+00 2.65129607e+00 -2.83843263e-01 8.12239520e+01 1.32536734e+00 8.06748000e+01 -1.09627542e+00 -9.97586935e-01 7.38546914e+01 0.0011 0.0013 0.0016 12.4438 18.7386 22.2414 36.1023 39.2664 43.2955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -784.0160028 1.321E-9 2.413E-5 0.1721081 0.1905607 -783.8254421 -783.8244979 -783.8913088 16.7622941,-7.1249452,-9.6373489,-8.8681738,-3.2686816,1.7720694 C01 [X(B1F3H13O6)] 2.5468003 1.9436442 -0.2642985 2.4649157 0.0053836 0.1303725 0.0167416 2.2867095 0.0138443 0.0918153 -0.0502627 2.2872269 -1.1337738 0.4188578 -0.0726213 0.4301779 -1.0330474 -0.0033975 -0.0701903 0.0061842 -0.6093561 -0.7057445 0.0146196 0.2028316 0.0210369 -0.5842004 -0.0513312 0.2420627 -0.0189391 -1.1882193 -1.1823272 -0.3328434 -0.0454205 -0.3592799 -1.2159846 0.0612828 -0.0216589 0.0803605 -0.6153253 -1.3561375 0.1994717 -0.3470162 0.1877579 -1.1186861 -0.0922057 -0.3748919 -0.0576048 -1.0585862 0.8862702 -0.591982 -0.1021384 -0.6408191 1.0925635 0.1694634 -0.1302909 0.1837202 0.4159872 1.0674902 0.0650676 0.1640556 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0.000002663 0.000038006 -0.000038820 0.000008535 -0.000006615 -0.000023517 -0.000002666 0.000000408 0.000018770 -0.000018482 -0.000014568 0.000020129 0.000003297 -0.000062067 -0.000010400 -0.000009345 -0.000011985 0.000037253 -0.000012158 -0.000018958 0.000000599 0.000003193 0.000000551 0.000001720 0.000022626 0.000032752 -0.000036623 -0.000012889 -0.000000936 -0.000018129 0.000026660 0.000035222 0.000012503 0.000018091 0.000005508 0.000019887 -0.000052437 -0.000000747 0.000007687 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0127,-.8743,-.1508;.8819,-1.9763,-.2375;-.5222,-.7662,1.1455;.7815,.3299,-.4162;-1.0978,-.9843,-1.0892;-2.111,.1678,-.9725;2.3971,.5548,-.0216;4.0906,-2.4042,.0973;-.0875,2.0441,-.409;-3.94,1.1557,2.0342;3.3603,.4557,.1811;3.5619,1.009,.9535;-2.7038,.983,-.7833;-2.0444,1.7424,-.6309;3.4995,-.6104,.4294;-3.1808,.7933,.0965;-.8098,2.6946,-.3786;-.6513,3.2928,-1.1211;3.4865,-1.9256,.6836;2.5841,-2.1883,.4177;-3.8849,.3967,1.4375;-3.3095,-.2368,1.889;-.7949,-1.1089,-1.9974; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0127,-.8743,-.1508;.8819,-1.9763,-.2375;-.5222,-.7662,1.1455;.7815,.3299,-.4162;-1.0978,-.9843,-1.0892;-2.111,.1678,-.9725;2.3971,.5548,-.0216;4.0906,-2.4042,.0973;-.0875,2.0441,-.409;-3.94,1.1557,2.0342;3.3603,.4557,.1811;3.5619,1.009,.9535;-2.7038,.983,-.7833;-2.0444,1.7424,-.6309;3.4995,-.6104,.4294;-3.1808,.7933,.0965;-.8098,2.6946,-.3786;-.6513,3.2928,-1.1211;3.4865,-1.9256,.6836;2.5841,-2.1883,.4177;-3.8849,.3967,1.4375;-3.3095,-.2368,1.889;-.7949,-1.1089,-1.9974; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF90 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 676.3638183426 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0211793059 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.421964 0.000000 1.397028 2.312635 0.000000 1.466694 2.315245 2.310806 0.000000 1.438911 2.372530 2.318007 2.389943 0.000000 2.482777 3.754248 2.807612 2.949921 1.538589 0.000000 2.804629 2.957870 3.410172 1.678217 3.965236 4.623461 0.000000 4.386140 3.254360 5.005891 4.323013 5.508494 6.798399 3.411388 0.000000 2.930820 4.139181 3.240901 1.921943 3.264163 2.816507 2.922512 6.123683 0.000000 4.931470 6.182267 4.020595 5.383225 4.734273 3.655375 6.689260 8.995246 4.647648 0.000000 3.640849 3.497467 4.182879 2.650055 4.854090 5.598953 0.989293 2.952792 3.841670 7.564283 0.000000 4.188499 4.184821 4.457315 3.172967 5.464316 6.049637 1.585496 3.558387 4.030575 7.580769 0.971233 0.000000 3.330458 4.681041 3.396989 3.564899 2.557870 1.025562 5.175162 7.642729 2.848025 3.081643 6.162884 6.501971 0.000000 3.347555 4.748356 3.430205 3.166588 2.922485 1.612634 4.637740 7.440601 1.992476 3.322721 5.614808 5.871874 1.017217 0.000000 3.569499 3.026948 4.087884 2.997737 4.856071 5.835051 1.666219 1.917662 4.540407 7.812844 1.103360 1.703174 6.518420 6.115120 0.000000 3.588802 4.928247 3.255907 4.022148 2.984049 1.636672 5.584257 7.943351 3.374770 2.112425 6.550374 6.800377 1.018661 1.649695 6.834295 0.000000 3.663981 4.969811 3.792496 2.850559 3.757933 2.903537 3.871725 7.087842 0.972530 4.241260 4.766109 4.871078 2.584686 1.579431 5.490494 3.076139 0.000000 4.326043 5.558332 4.650801 3.365857 4.300453 3.452316 4.242432 7.511686 1.544104 5.033766 5.083121 5.222133 3.108391 2.141204 5.904895 3.758829 0.966555 0.000000 3.747775 2.763208 4.198511 3.689733 5.004582 6.201391 2.799449 0.968277 5.452192 8.153083 2.437019 2.947972 6.995152 6.765678 1.339695 7.224350 6.397943 6.900084 0.000000 2.965308 1.836277 3.493054 3.207201 4.156633 5.433958 2.784386 1.555152 5.072926 7.507365 2.765701 3.386135 6.281862 6.162312 1.824283 6.498320 5.999674 6.548207 0.976763 0.000000 4.374030 5.581946 3.570038 5.021515 4.007374 3.001248 6.451111 8.558508 4.532555 0.967060 7.353513 7.487537 2.582823 3.078464 7.520562 1.565675 4.246779 5.038883 7.765250 7.040616 0.000000 3.928916 5.011510 2.932953 4.729825 3.784205 3.128675 6.069764 7.916341 4.567815 1.535484 6.919703 7.045777 2.999368 3.444990 6.973673 2.071410 4.470336 5.346496 7.105728 6.380307 0.967545 0.000000 2.019168 2.580979 3.173312 2.656168 0.965442 2.100538 4.106142 5.471142 3.600679 5.592313 4.945649 5.672263 3.081179 3.399767 4.957784 3.700725 4.133650 4.490363 5.117211 4.291371 4.859358 4.710428 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2654,-.6742,.3501;-1.4638,-1.3995,.5948;.2486,-1.0001,-.9073;-.6346,.745,.3233;.7309,-.921,1.3586;2.0575,-.1924,1.0821;-2.0957,1.376,-.209;-4.6428,-.8649,.1486;.7346,2.0626,.0345;4.0979,-.4664,-1.9384;-3.0409,1.5426,-.4488;-3.0581,1.9594,-1.3259;2.8784,.3399,.7744;2.4945,1.2184,.4346;-3.5127,.5461,-.4912;3.268,-.1662,-.0191;1.6262,2.4345,-.0772;1.6682,3.1919,.5218;-3.9195,-.7303,-.4809;-3.1468,-1.2005,-.1121;3.8057,-1.0302,-1.209;3.0576,-1.5314,-1.5627;.4064,-.7548,2.2525; 1.3192905 0.4686579 0.4072899 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.97D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016002779626 -784.016002780 1 7.814050501121e+02 -3.198204063669e+03 9.564291040351e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT63.600S Wed Jun 28 14:08:38 2023 -24.66246 -24.65501 -24.64781 -19.20519 -19.18299 -19.16862 -19.15313 -19.14776 -19.13267 -6.86663 -1.20899 -1.16788 -1.16384 -1.10549 -1.08853 -1.05504 -1.03966 -1.03362 -1.01866 -0.60711 -0.59437 -0.58398 -0.58180 -0.57592 -0.56727 -0.55589 -0.55197 -0.53451 -0.51495 -0.50381 -0.45727 -0.45142 -0.43670 -0.42720 -0.42451 -0.42061 -0.41342 -0.41068 -0.39785 -0.39322 -0.38211 -0.37337 -0.36616 -0.34947 -0.34532 -0.33527 -0.01015 0.01066 0.02239 0.02441 0.06023 0.06131 0.08484 0.09337 0.10177 0.11500 0.12038 0.12501 0.13906 0.14241 0.14371 0.14884 0.15190 0.16525 0.16566 0.16815 0.17905 0.17935 0.18642 0.19416 0.20096 0.20265 0.21569 0.22593 0.22874 0.23443 0.24020 0.24362 0.25249 0.25645 0.27200 0.27641 0.28169 0.28479 0.29058 0.29452 0.30006 0.31447 0.31899 0.33110 0.34061 0.34919 0.35764 0.38028 0.38243 0.38872 0.39646 0.41411 0.44662 0.46625 0.47587 0.48523 0.48955 0.49807 0.50536 0.50722 0.51497 0.52011 0.54551 0.55106 0.55593 0.57877 0.58561 0.59220 0.59716 0.63238 0.64991 0.67501 0.68992 0.75465 0.88007 0.89951 0.91734 0.94988 0.95562 0.96058 0.96254 0.97626 0.98847 0.99477 1.00812 1.01783 1.02333 1.03208 1.04615 1.05847 1.06536 1.09230 1.10747 1.16350 1.18222 1.19711 1.21091 1.22474 1.24095 1.25515 1.27279 1.29437 1.31274 1.32479 1.34354 1.35161 1.36255 1.37029 1.38474 1.38682 1.39670 1.40844 1.41950 1.42842 1.44483 1.45724 1.46241 1.48374 1.49129 1.49870 1.54879 1.56237 1.59129 1.59805 1.61112 1.63091 1.64137 1.64852 1.70597 1.72091 1.74331 1.76703 1.77838 1.81598 1.83178 1.84245 1.89919 1.95153 1.97427 1.98078 1.98808 2.00654 2.01739 2.05100 2.07655 2.11016 2.14215 2.16651 2.20142 2.21924 2.24629 2.29201 2.31053 2.37269 2.39078 2.39560 2.49049 2.53732 2.57114 2.58508 2.59975 2.62068 2.66007 2.67587 2.71237 2.72636 2.76311 2.78371 2.81086 2.85153 3.09236 3.09611 3.11343 3.13326 3.15077 3.15988 3.17502 3.18392 3.20491 3.22454 3.26244 3.27500 3.28713 3.29758 3.31516 3.32770 3.45964 3.47817 3.50745 3.65692 3.67545 3.68727 3.77124 3.78563 3.79364 3.80294 3.81419 3.83203 3.83718 3.84002 3.85069 3.85576 3.86449 3.87949 3.88803 3.89205 3.91401 3.94743 3.97472 4.07603 4.20512 4.22005 4.34995 4.63874 4.66045 4.94165 4.94982 4.96239 5.03812 5.09421 5.13941 5.28145 5.30336 5.34990 5.38104 5.53470 5.58188 5.59143 5.59995 5.61916 5.69370 5.72305 5.80453 6.29558 6.31236 6.34621 6.41065 6.43558 6.52152 6.57474 6.61951 6.67234 14.53841 49.82394 49.84617 49.86297 49.87256 49.89505 49.95745 66.81522 66.83270 66.83926 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.041315 -0.447278 -0.444311 -0.524858 -0.781806 0.522979 0.408286 0.353344 0.342664 0.331072 -0.526520 0.378086 -0.711797 0.490381 0.559994 0.549118 -0.657639 0.340352 -0.619804 0.365760 -0.625185 0.331679 0.324168 1.00000 -4.5637 6.7389 -0.7215 8.1708 -7.7232 -48.0351 -46.8003 -1.2115 -4.8853 -0.6683 26.4630 -13.8489 -12.6141 -1.2115 -4.8853 -0.6683 -136.2349 50.9634 -4.1405 -9.1746 21.6401 -42.3664 15.6374 4.0669 0.9550 34.4940 -1351.0265 -479.7675 -195.0719 102.6220 -192.1690 25.3962 40.7892 -48.5192 -9.9564 -398.1750 -293.2577 -130.4486 -59.9228 49.8952 -44.2173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF90 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0160028 RMSD=1.802e-09 Dipole=2.5468006,1.9436445,-0.2642984 Quadrupole=16.7622919,-7.1249455,-9.6373465,-8.8681737,-3.2686814,1.7720688 PG=C01 [X(B1F3H13O6)] 0 -0.0126530188 -0.8743338116 -0.1507754447 0 0.8818571991 -1.9762951793 -0.2374660022 0 -0.5221689509 -0.7661969752 1.1455216911 0 0.7814927251 0.3298577139 -0.4161937761 0 -1.0978476684 -0.9842597984 -1.0892489637 0 -2.1109590065 0.1677972927 -0.9725166502 0 2.39707757 0.5548133376 -0.0216124506 0 4.0905528004 -2.4041678946 0.0972871011 0 -0.0874637788 2.0441297965 -0.4089978992 0 -3.9400160158 1.1557185337 2.0341973304 0 3.36028616 0.4556684224 0.1811216162 0 3.5618847042 1.008984684 0.9534512376 0 -2.7037811734 0.9829933039 -0.7833213503 0 -2.0444210096 1.7424361047 -0.6309394583 0 3.4994778474 -0.6103519369 0.4293753743 0 -3.1808341779 0.7932918974 0.0965107839 0 -0.8097942515 2.6946157133 -0.3786417252 0 -0.6513031504 3.292827411 -1.1211052464 0 3.4865469885 -1.9256427326 0.6835905558 0 2.5841409477 -2.1883343225 0.41765519 0 -3.8848547488 0.3966602552 1.437546201 0 -3.3094845477 -0.2367854425 1.8890315609 0 -0.794909342 -1.1088541879 -1.9974244805 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0127,-.8743,-.1508;.8819,-1.9763,-.2375;-.5222,-.7662,1.1455;.7815,.3299,-.4162;-1.0978,-.9843,-1.0892;-2.111,.1678,-.9725;2.3971,.5548,-.0216;4.0906,-2.4042,.0973;-.0875,2.0441,-.409;-3.94,1.1557,2.0342;3.3603,.4557,.1811;3.5619,1.009,.9535;-2.7038,.983,-.7833;-2.0444,1.7424,-.6309;3.4995,-.6104,.4294;-3.1808,.7933,.0965;-.8098,2.6946,-.3786;-.6513,3.2928,-1.1211;3.4865,-1.9256,.6836;2.5841,-2.1883,.4177;-3.8849,.3967,1.4375;-3.3095,-.2368,1.889;-.7949,-1.1089,-1.9974; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF90 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 676.3638183426 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0211793059 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.421964 0.000000 1.397028 2.312635 0.000000 1.466694 2.315245 2.310806 0.000000 1.438911 2.372530 2.318007 2.389943 0.000000 2.482777 3.754248 2.807612 2.949921 1.538589 0.000000 2.804629 2.957870 3.410172 1.678217 3.965236 4.623461 0.000000 4.386140 3.254360 5.005891 4.323013 5.508494 6.798399 3.411388 0.000000 2.930820 4.139181 3.240901 1.921943 3.264163 2.816507 2.922512 6.123683 0.000000 4.931470 6.182267 4.020595 5.383225 4.734273 3.655375 6.689260 8.995246 4.647648 0.000000 3.640849 3.497467 4.182879 2.650055 4.854090 5.598953 0.989293 2.952792 3.841670 7.564283 0.000000 4.188499 4.184821 4.457315 3.172967 5.464316 6.049637 1.585496 3.558387 4.030575 7.580769 0.971233 0.000000 3.330458 4.681041 3.396989 3.564899 2.557870 1.025562 5.175162 7.642729 2.848025 3.081643 6.162884 6.501971 0.000000 3.347555 4.748356 3.430205 3.166588 2.922485 1.612634 4.637740 7.440601 1.992476 3.322721 5.614808 5.871874 1.017217 0.000000 3.569499 3.026948 4.087884 2.997737 4.856071 5.835051 1.666219 1.917662 4.540407 7.812844 1.103360 1.703174 6.518420 6.115120 0.000000 3.588802 4.928247 3.255907 4.022148 2.984049 1.636672 5.584257 7.943351 3.374770 2.112425 6.550374 6.800377 1.018661 1.649695 6.834295 0.000000 3.663981 4.969811 3.792496 2.850559 3.757933 2.903537 3.871725 7.087842 0.972530 4.241260 4.766109 4.871078 2.584686 1.579431 5.490494 3.076139 0.000000 4.326043 5.558332 4.650801 3.365857 4.300453 3.452316 4.242432 7.511686 1.544104 5.033766 5.083121 5.222133 3.108391 2.141204 5.904895 3.758829 0.966555 0.000000 3.747775 2.763208 4.198511 3.689733 5.004582 6.201391 2.799449 0.968277 5.452192 8.153083 2.437019 2.947972 6.995152 6.765678 1.339695 7.224350 6.397943 6.900084 0.000000 2.965308 1.836277 3.493054 3.207201 4.156633 5.433958 2.784386 1.555152 5.072926 7.507365 2.765701 3.386135 6.281862 6.162312 1.824283 6.498320 5.999674 6.548207 0.976763 0.000000 4.374030 5.581946 3.570038 5.021515 4.007374 3.001248 6.451111 8.558508 4.532555 0.967060 7.353513 7.487537 2.582823 3.078464 7.520562 1.565675 4.246779 5.038883 7.765250 7.040616 0.000000 3.928916 5.011510 2.932953 4.729825 3.784205 3.128675 6.069764 7.916341 4.567815 1.535484 6.919703 7.045777 2.999368 3.444990 6.973673 2.071410 4.470336 5.346496 7.105728 6.380307 0.967545 0.000000 2.019168 2.580979 3.173312 2.656168 0.965442 2.100538 4.106142 5.471142 3.600679 5.592313 4.945649 5.672263 3.081179 3.399767 4.957784 3.700725 4.133650 4.490363 5.117211 4.291371 4.859358 4.710428 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2654,-.6742,.3501;-1.4638,-1.3995,.5948;.2486,-1.0001,-.9073;-.6346,.745,.3233;.7309,-.921,1.3586;2.0575,-.1924,1.0821;-2.0957,1.376,-.209;-4.6428,-.8649,.1486;.7346,2.0626,.0345;4.0979,-.4664,-1.9384;-3.0409,1.5426,-.4488;-3.0581,1.9594,-1.3259;2.8784,.3399,.7744;2.4945,1.2184,.4346;-3.5127,.5461,-.4912;3.268,-.1662,-.0191;1.6262,2.4345,-.0772;1.6682,3.1919,.5218;-3.9195,-.7303,-.4809;-3.1468,-1.2005,-.1121;3.8057,-1.0302,-1.209;3.0576,-1.5314,-1.5627;.4064,-.7548,2.2525; 1.3192905 0.4686579 0.4072899 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.97D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016002779626 -784.016002780 1 7.814050501121e+02 -3.198204063669e+03 9.564291040351e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT1173S Wed Jun 28 14:11:30 2023 -24.66246 -24.65501 -24.64781 -19.20519 -19.18299 -19.16862 -19.15313 -19.14776 -19.13267 -6.86663 -1.20899 -1.16788 -1.16384 -1.10549 -1.08853 -1.05504 -1.03966 -1.03362 -1.01866 -0.60711 -0.59437 -0.58398 -0.58180 -0.57592 -0.56727 -0.55589 -0.55197 -0.53451 -0.51495 -0.50381 -0.45727 -0.45142 -0.43670 -0.42720 -0.42451 -0.42061 -0.41342 -0.41068 -0.39785 -0.39322 -0.38211 -0.37337 -0.36616 -0.34947 -0.34532 -0.33527 -0.01015 0.01066 0.02239 0.02441 0.06023 0.06131 0.08484 0.09337 0.10177 0.11500 0.12038 0.12501 0.13906 0.14241 0.14371 0.14884 0.15190 0.16525 0.16566 0.16815 0.17905 0.17935 0.18642 0.19416 0.20096 0.20265 0.21569 0.22593 0.22874 0.23443 0.24020 0.24362 0.25249 0.25645 0.27200 0.27641 0.28169 0.28479 0.29058 0.29452 0.30006 0.31447 0.31899 0.33110 0.34061 0.34919 0.35764 0.38028 0.38243 0.38872 0.39646 0.41411 0.44662 0.46625 0.47587 0.48523 0.48955 0.49807 0.50536 0.50722 0.51497 0.52011 0.54551 0.55106 0.55593 0.57877 0.58561 0.59220 0.59716 0.63238 0.64991 0.67501 0.68992 0.75465 0.88007 0.89951 0.91734 0.94988 0.95562 0.96058 0.96254 0.97626 0.98847 0.99477 1.00812 1.01783 1.02333 1.03208 1.04615 1.05847 1.06536 1.09230 1.10747 1.16350 1.18222 1.19711 1.21091 1.22474 1.24095 1.25515 1.27279 1.29437 1.31274 1.32479 1.34354 1.35161 1.36255 1.37029 1.38474 1.38682 1.39670 1.40844 1.41950 1.42842 1.44483 1.45724 1.46241 1.48374 1.49129 1.49870 1.54879 1.56237 1.59129 1.59805 1.61112 1.63091 1.64137 1.64852 1.70597 1.72091 1.74331 1.76703 1.77838 1.81598 1.83178 1.84245 1.89919 1.95153 1.97427 1.98078 1.98808 2.00654 2.01739 2.05100 2.07655 2.11016 2.14215 2.16651 2.20142 2.21924 2.24629 2.29201 2.31053 2.37269 2.39078 2.39560 2.49049 2.53732 2.57114 2.58508 2.59975 2.62068 2.66007 2.67587 2.71237 2.72636 2.76311 2.78371 2.81086 2.85153 3.09236 3.09611 3.11343 3.13326 3.15077 3.15988 3.17502 3.18392 3.20491 3.22454 3.26244 3.27500 3.28713 3.29758 3.31516 3.32770 3.45964 3.47817 3.50745 3.65692 3.67545 3.68727 3.77124 3.78563 3.79364 3.80294 3.81419 3.83203 3.83718 3.84002 3.85069 3.85576 3.86449 3.87949 3.88803 3.89205 3.91401 3.94743 3.97472 4.07603 4.20512 4.22005 4.34995 4.63874 4.66045 4.94165 4.94982 4.96239 5.03812 5.09421 5.13941 5.28145 5.30336 5.34990 5.38104 5.53470 5.58188 5.59143 5.59995 5.61916 5.69370 5.72305 5.80453 6.29558 6.31236 6.34621 6.41065 6.43558 6.52152 6.57474 6.61951 6.67234 14.53841 49.82394 49.84617 49.86297 49.87256 49.89505 49.95745 66.81522 66.83270 66.83926 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.041315 -0.447278 -0.444311 -0.524858 -0.781806 0.522979 0.408286 0.353344 0.342664 0.331072 -0.526520 0.378086 -0.711797 0.490381 0.559994 0.549118 -0.657639 0.340352 -0.619804 0.365760 -0.625185 0.331679 0.324168 1.00000 -4.5637 6.7389 -0.7215 8.1708 -7.7232 -48.0351 -46.8003 -1.2115 -4.8853 -0.6683 26.4630 -13.8489 -12.6141 -1.2115 -4.8853 -0.6683 -136.2349 50.9634 -4.1405 -9.1746 21.6401 -42.3664 15.6374 4.0669 0.9550 34.4940 -1351.0265 -479.7675 -195.0719 102.6220 -192.1690 25.3962 40.7892 -48.5192 -9.9564 -398.1750 -293.2577 -130.4486 -59.9228 49.8952 -44.2173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF90 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0160028 RMSD=1.802e-09 Dipole=2.5468006,1.9436445,-0.2642984 Quadrupole=16.7622919,-7.1249455,-9.6373465,-8.8681737,-3.2686814,1.7720688 PG=C01 [X(B1F3H13O6)] 0 -0.0126530188 -0.8743338116 -0.1507754447 0 0.8818571991 -1.9762951793 -0.2374660022 0 -0.5221689509 -0.7661969752 1.1455216911 0 0.7814927251 0.3298577139 -0.4161937761 0 -1.0978476684 -0.9842597984 -1.0892489637 0 -2.1109590065 0.1677972927 -0.9725166502 0 2.39707757 0.5548133376 -0.0216124506 0 4.0905528004 -2.4041678946 0.0972871011 0 -0.0874637788 2.0441297965 -0.4089978992 0 -3.9400160158 1.1557185337 2.0341973304 0 3.36028616 0.4556684224 0.1811216162 0 3.5618847042 1.008984684 0.9534512376 0 -2.7037811734 0.9829933039 -0.7833213503 0 -2.0444210096 1.7424361047 -0.6309394583 0 3.4994778474 -0.6103519369 0.4293753743 0 -3.1808341779 0.7932918974 0.0965107839 0 -0.8097942515 2.6946157133 -0.3786417252 0 -0.6513031504 3.292827411 -1.1211052464 0 3.4865469885 -1.9256427326 0.6835905558 0 2.5841409477 -2.1883343225 0.41765519 0 -3.8848547488 0.3966602552 1.437546201 0 -3.3094845477 -0.2367854425 1.8890315609 0 -0.794909342 -1.1088541879 -1.9974244805 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0127,-.8743,-.1508;.8819,-1.9763,-.2375;-.5222,-.7662,1.1455;.7815,.3299,-.4162;-1.0978,-.9843,-1.0892;-2.111,.1678,-.9725;2.3971,.5548,-.0216;4.0906,-2.4042,.0973;-.0875,2.0441,-.409;-3.94,1.1557,2.0342;3.3603,.4557,.1811;3.5619,1.009,.9535;-2.7038,.983,-.7833;-2.0444,1.7424,-.6309;3.4995,-.6104,.4294;-3.1808,.7933,.0965;-.8098,2.6946,-.3786;-.6513,3.2928,-1.1211;3.4865,-1.9256,.6836;2.5841,-2.1883,.4177;-3.8849,.3967,1.4375;-3.3095,-.2368,1.889;-.7949,-1.1089,-1.9974; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF90 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 676.3638183426 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0211793059 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.421964 0.000000 1.397028 2.312635 0.000000 1.466694 2.315245 2.310806 0.000000 1.438911 2.372530 2.318007 2.389943 0.000000 2.482777 3.754248 2.807612 2.949921 1.538589 0.000000 2.804629 2.957870 3.410172 1.678217 3.965236 4.623461 0.000000 4.386140 3.254360 5.005891 4.323013 5.508494 6.798399 3.411388 0.000000 2.930820 4.139181 3.240901 1.921943 3.264163 2.816507 2.922512 6.123683 0.000000 4.931470 6.182267 4.020595 5.383225 4.734273 3.655375 6.689260 8.995246 4.647648 0.000000 3.640849 3.497467 4.182879 2.650055 4.854090 5.598953 0.989293 2.952792 3.841670 7.564283 0.000000 4.188499 4.184821 4.457315 3.172967 5.464316 6.049637 1.585496 3.558387 4.030575 7.580769 0.971233 0.000000 3.330458 4.681041 3.396989 3.564899 2.557870 1.025562 5.175162 7.642729 2.848025 3.081643 6.162884 6.501971 0.000000 3.347555 4.748356 3.430205 3.166588 2.922485 1.612634 4.637740 7.440601 1.992476 3.322721 5.614808 5.871874 1.017217 0.000000 3.569499 3.026948 4.087884 2.997737 4.856071 5.835051 1.666219 1.917662 4.540407 7.812844 1.103360 1.703174 6.518420 6.115120 0.000000 3.588802 4.928247 3.255907 4.022148 2.984049 1.636672 5.584257 7.943351 3.374770 2.112425 6.550374 6.800377 1.018661 1.649695 6.834295 0.000000 3.663981 4.969811 3.792496 2.850559 3.757933 2.903537 3.871725 7.087842 0.972530 4.241260 4.766109 4.871078 2.584686 1.579431 5.490494 3.076139 0.000000 4.326043 5.558332 4.650801 3.365857 4.300453 3.452316 4.242432 7.511686 1.544104 5.033766 5.083121 5.222133 3.108391 2.141204 5.904895 3.758829 0.966555 0.000000 3.747775 2.763208 4.198511 3.689733 5.004582 6.201391 2.799449 0.968277 5.452192 8.153083 2.437019 2.947972 6.995152 6.765678 1.339695 7.224350 6.397943 6.900084 0.000000 2.965308 1.836277 3.493054 3.207201 4.156633 5.433958 2.784386 1.555152 5.072926 7.507365 2.765701 3.386135 6.281862 6.162312 1.824283 6.498320 5.999674 6.548207 0.976763 0.000000 4.374030 5.581946 3.570038 5.021515 4.007374 3.001248 6.451111 8.558508 4.532555 0.967060 7.353513 7.487537 2.582823 3.078464 7.520562 1.565675 4.246779 5.038883 7.765250 7.040616 0.000000 3.928916 5.011510 2.932953 4.729825 3.784205 3.128675 6.069764 7.916341 4.567815 1.535484 6.919703 7.045777 2.999368 3.444990 6.973673 2.071410 4.470336 5.346496 7.105728 6.380307 0.967545 0.000000 2.019168 2.580979 3.173312 2.656168 0.965442 2.100538 4.106142 5.471142 3.600679 5.592313 4.945649 5.672263 3.081179 3.399767 4.957784 3.700725 4.133650 4.490363 5.117211 4.291371 4.859358 4.710428 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2654,-.6742,.3501;-1.4638,-1.3995,.5948;.2486,-1.0001,-.9073;-.6346,.745,.3233;.7309,-.921,1.3586;2.0575,-.1924,1.0821;-2.0957,1.376,-.209;-4.6428,-.8649,.1486;.7346,2.0626,.0345;4.0979,-.4664,-1.9384;-3.0409,1.5426,-.4488;-3.0581,1.9594,-1.3259;2.8784,.3399,.7744;2.4945,1.2184,.4346;-3.5127,.5461,-.4912;3.268,-.1662,-.0191;1.6262,2.4345,-.0772;1.6682,3.1919,.5218;-3.9195,-.7303,-.4809;-3.1468,-1.2005,-.1121;3.8057,-1.0302,-1.209;3.0576,-1.5314,-1.5627;.4064,-.7548,2.2525; 1.3192905 0.4686579 0.4072899 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.34D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020917427760 -784.054100068607 -0.033182640847 -784.054243143859 -0.000143075252 -784.054387197005 -0.000144053147 -784.054394385155 -0.000007188150 -784.054395183787 -0.000000798631 -784.054395200851 -0.000000017064 -784.054395207711 -0.000000006860 -784.054395207727 -0.000000000016 -784.054395208 9 7.812910313543e+02 -3.198412698438e+03 9.567133651333e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT987.800S Wed Jun 28 14:13:35 2023 -24.66082 -24.65322 -24.64589 -19.20473 -19.18241 -19.16836 -19.15283 -19.14758 -19.13082 -6.85659 -1.20546 -1.16532 -1.16072 -1.10435 -1.08741 -1.05383 -1.03858 -1.03246 -1.01607 -0.60542 -0.59280 -0.58250 -0.57996 -0.57438 -0.56565 -0.55432 -0.55079 -0.53182 -0.51214 -0.50085 -0.45665 -0.45080 -0.43614 -0.42606 -0.42337 -0.42067 -0.41317 -0.41087 -0.39746 -0.39229 -0.38138 -0.37234 -0.36626 -0.34977 -0.34554 -0.33467 -0.01080 0.01007 0.02152 0.02381 0.05896 0.05939 0.08249 0.09125 0.09956 0.11399 0.11609 0.12263 0.13603 0.14050 0.14193 0.14669 0.14965 0.15976 0.16342 0.16453 0.17276 0.17738 0.18403 0.18788 0.19463 0.19729 0.21277 0.21987 0.22481 0.23003 0.23351 0.24080 0.24438 0.24953 0.25478 0.26656 0.27344 0.27730 0.28204 0.28870 0.29102 0.30644 0.30931 0.31753 0.32196 0.33816 0.34147 0.36147 0.36969 0.37605 0.38479 0.39262 0.40387 0.41228 0.43580 0.46024 0.46819 0.47029 0.47577 0.47992 0.48725 0.49660 0.49730 0.50246 0.51474 0.52340 0.52894 0.53795 0.54617 0.55976 0.57694 0.58483 0.60554 0.61484 0.62727 0.64183 0.64337 0.65672 0.66171 0.67958 0.68896 0.69719 0.70608 0.72239 0.73225 0.73831 0.76523 0.77200 0.78895 0.79588 0.80618 0.82045 0.83149 0.83489 0.84097 0.84688 0.85079 0.86478 0.88850 0.89991 0.91001 0.91651 0.94126 0.94673 0.94888 0.96051 0.97998 0.98408 0.99027 1.00350 1.00988 1.01338 1.02677 1.03188 1.03823 1.04362 1.06589 1.07421 1.08723 1.10285 1.10952 1.12038 1.12328 1.12692 1.14139 1.14740 1.16838 1.18469 1.18790 1.19120 1.20264 1.21164 1.21834 1.22550 1.23378 1.25869 1.26012 1.27305 1.27897 1.28728 1.29755 1.30833 1.31169 1.33305 1.34483 1.36253 1.37269 1.38799 1.39705 1.40727 1.41115 1.42326 1.43529 1.44281 1.45235 1.46103 1.46331 1.48241 1.48827 1.50795 1.52822 1.53910 1.54493 1.54747 1.56279 1.57812 1.58696 1.59632 1.60758 1.61734 1.62621 1.63599 1.64652 1.66719 1.67093 1.68669 1.70415 1.72171 1.72718 1.77041 1.78138 1.80121 1.80788 1.84004 1.85261 1.86242 1.88217 1.89731 1.95005 1.98474 2.00038 2.02164 2.03627 2.07195 2.15857 2.18295 2.21440 2.24750 2.25471 2.28463 2.30527 2.32253 2.36911 2.44428 2.49119 2.57370 2.59486 2.65276 2.67222 2.70916 2.71760 2.71904 2.73707 2.75417 2.76935 2.78275 2.80468 2.81400 2.82616 2.87801 2.91248 2.97043 2.98510 3.01073 3.02743 3.11031 3.11825 3.14205 3.15094 3.18630 3.20474 3.21556 3.23901 3.24318 3.26225 3.29794 3.31098 3.32337 3.33285 3.35782 3.36774 3.39163 3.40432 3.41413 3.42419 3.42754 3.45093 3.45639 3.47573 3.48027 3.49384 3.53988 3.54825 3.59521 3.60818 3.65841 3.69924 3.71641 3.72078 3.76897 3.85163 3.87305 3.90411 3.98129 3.99090 4.01230 4.03173 4.04722 4.06449 4.09642 4.09907 4.11696 4.14689 4.16939 4.19525 4.22187 4.22707 4.25353 4.28825 4.29851 4.32387 4.32873 4.40339 4.43208 4.56111 4.60376 4.60845 4.64254 4.64965 4.65790 4.67012 4.68963 4.70434 4.70887 4.72373 4.74599 4.74859 4.75181 4.78199 4.82678 4.83202 4.85754 4.87662 4.90793 4.91720 4.92396 4.92539 4.97651 4.98901 5.00400 5.04133 5.04972 5.06184 5.06526 5.07879 5.08339 5.09487 5.10153 5.11922 5.13447 5.14534 5.17719 5.19789 5.21821 5.22636 5.23061 5.24829 5.27350 5.28539 5.28956 5.30306 5.32985 5.33975 5.38383 5.39741 5.40512 5.40678 5.41470 5.44489 5.46666 5.48076 5.50064 5.54485 5.56794 5.57458 5.58282 5.59154 5.59522 5.61497 5.63886 5.66316 5.70322 5.71370 5.71778 5.73241 5.74103 5.78670 5.85555 5.87135 5.89972 5.92952 5.95969 6.11718 6.37907 6.44389 6.46699 6.51964 6.52959 6.59620 6.64242 6.64421 6.65121 6.65548 6.66311 6.68149 6.70773 6.71993 6.73716 6.76094 6.77494 6.82382 6.84496 6.89117 6.91093 6.92213 6.94140 6.96226 6.97662 6.99062 6.99624 7.00481 7.01705 7.06634 7.08562 7.09970 7.12411 7.15270 7.21296 7.31120 7.34314 7.38613 7.44429 7.45076 7.67139 8.02853 8.04677 14.34063 14.35485 14.36283 14.36958 14.37919 14.38535 14.38841 14.39680 14.40257 14.41067 14.41877 14.42225 14.44431 14.45172 14.46215 14.47654 14.48460 14.53292 14.63813 14.64900 14.66445 14.68176 14.79486 14.87321 14.89252 14.95070 14.96890 15.01929 15.05024 15.05653 16.01094 19.33699 19.34345 19.34927 19.36323 19.38012 19.38685 19.40689 19.42943 19.46313 19.50884 19.55080 19.58140 19.60630 19.62484 19.64728 49.93689 49.96928 49.99301 50.03197 50.04070 50.16931 66.97902 67.04264 67.07108 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.368188 -0.538123 -0.477053 -0.556652 -1.019634 0.634109 0.503025 0.308657 0.419555 0.295581 -0.626329 0.324882 -0.858156 0.583687 0.710740 0.633978 -0.742930 0.305449 -0.708502 0.437547 -0.613585 0.308044 0.307522 1.00000 -4.4296 6.6992 -0.7373 8.0650 -6.1899 -47.5593 -46.6928 -1.4075 -4.5028 -0.7183 27.2908 -14.0787 -13.2121 -1.4075 -4.5028 -0.7183 -133.2130 50.6953 -3.9311 -8.7476 21.5950 -42.4546 14.9289 4.2502 0.6596 33.5129 -1314.2122 -478.7779 -195.9936 95.6726 -183.8201 24.3887 39.6120 -45.9184 -10.3347 -391.9647 -291.6355 -130.0098 -58.2236 48.9406 -42.4321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF90 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0543952 RMSD=6.384e-09 Dipole=2.4922924,1.9471808,-0.255107 Quadrupole=17.4187323,-7.3347532,-10.0839791,-8.9433312,-3.0373294,1.6725842 PG=C01 [X(B1F3H13O6)] 0 -0.0126530188 -0.8743338116 -0.1507754447 0 0.8818571991 -1.9762951793 -0.2374660022 0 -0.5221689509 -0.7661969752 1.1455216911 0 0.7814927251 0.3298577139 -0.4161937761 0 -1.0978476684 -0.9842597984 -1.0892489637 0 -2.1109590065 0.1677972927 -0.9725166502 0 2.39707757 0.5548133376 -0.0216124506 0 4.0905528004 -2.4041678946 0.0972871011 0 -0.0874637788 2.0441297965 -0.4089978992 0 -3.9400160158 1.1557185337 2.0341973304 0 3.36028616 0.4556684224 0.1811216162 0 3.5618847042 1.008984684 0.9534512376 0 -2.7037811734 0.9829933039 -0.7833213503 0 -2.0444210096 1.7424361047 -0.6309394583 0 3.4994778474 -0.6103519369 0.4293753743 0 -3.1808341779 0.7932918974 0.0965107839 0 -0.8097942515 2.6946157133 -0.3786417252 0 -0.6513031504 3.292827411 -1.1211052464 0 3.4865469885 -1.9256427326 0.6835905558 0 2.5841409477 -2.1883343225 0.41765519 0 -3.8848547488 0.3966602552 1.437546201 0 -3.3094845477 -0.2367854425 1.8890315609 0 -0.794909342 -1.1088541879 -1.9974244805