Gaussian 16 GINC-CIBELES2-236 LAMSABHI Optimization basicity/ CONF127 water EM64L-G16RevC.01 29-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:.1678,-.4359,-.6452;-.0989,-1.7772,-.3735;.1576,.3103,.5285;1.4956,-.3674,-1.2074;-.777,.1477,-1.5777;-2.0228,.7491,-1.037;2.9228,-2.8048,-.1931;5.0338,-.8021,1.7205;-1.7527,4.0031,-.5714;-2.6211,-.4032,1.8378;3.3322,-1.9347,-.3247;2.6211,-1.3308,-.678;-2.8434,1.2167,-.6209;-2.5234,2.1315,-.2931;3.6769,-1.5621,.6434;-3.1168,.673,.2018;-1.9886,3.4733,.1994;-1.145,3.2802,.6259;4.1113,-1.0747,1.8156;4.1268,-1.7847,2.4715;-3.464,-.148,1.4441;-3.8615,.4483,2.0895;-.955,-.4121,-2.3415; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5142606/Gau-24668.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5142606/" 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/ CONF127 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 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3943 1.3909 1.4436 1.4501 1.5733 1.4853 0.9636 1.032 0.9706 0.9666 0.9646 0.9647 0.9976 1.0931 1.0232 1.0233 1.526 1.3418 1.529 0.9648 0.9667 0.9645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.5026 107.3082 112.8281 108.0536 108.7786 109.2505 119.8617 118.3813 113.3415 111.6412 106.857 108.5738 109.3979 106.5963 107.2151 107.5198 108.1044 104.4388 105.8498 108.9926 104.9857 109.3349 105.9777 104.5171 107.7711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 10 2 3 3 1 10 2 3 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.3987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7676 177.7503 179.7987 177.8248 175.3993 181.3022 179.4112 181.5375 179.0151 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 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -36.4504 82.7216 -159.0839 88.1398 -45.4652 -34.851 -168.4561 -152.5909 73.804 40.9793 -76.103 79.082 -34.7928 -145.5727 100.5525 129.0194 14.6486 -114.4542 131.175 67.5479 -43.4999 -178.3485 70.6037 38.9252 150.0835 -74.6707 36.4877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 646.5427088684 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= 2.10D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 85 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00111 0.00201 0.00309 0.00459 0.00604 0.00760 0.01332 0.01705 0.02188 0.02360 0.02747 0.03171 0.03295 0.03573 0.03922 0.04136 0.04409 0.04739 0.05204 0.05505 0.06228 0.06390 0.07078 0.08348 0.09180 0.09448 0.09743 0.10454 0.11010 0.11424 0.11951 0.12215 0.12626 0.13212 0.14074 0.15291 0.15782 0.16134 0.16636 0.17679 0.18415 0.20762 0.22774 0.29508 0.32938 0.37223 0.39310 0.40856 0.43058 0.43476 0.44203 0.46308 0.48289 0.53199 0.54310 0.54521 0.54572 0.54630 0.55883 0.56109 0.57887 1.12876 -5.56471261e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.66316 2.67804 2.74120 2.72579 3.04359 2.90412 1.82418 1.93797 1.83624 1.82932 1.82743 1.83894 1.88163 2.02388 1.92084 1.92413 2.96342 2.64527 2.97543 1.82712 1.82937 1.82635 1.90948 1.86889 1.97833 1.87598 1.89982 1.92857 2.04877 2.02383 1.95460 1.92321 1.88146 1.90414 1.90535 1.90059 1.83374 1.90575 1.93695 1.83501 1.93547 1.93980 1.84755 1.93940 1.73141 1.84419 1.95331 3.03032 3.16982 3.18055 3.12057 2.95125 3.14942 3.16027 3.15752 3.19919 3.15000 -0.57557 1.47458 -2.73778 1.23396 -0.99366 -0.89520 -3.12281 -2.95145 1.10412 1.18281 -0.89254 2.26705 0.24890 -1.77836 2.48667 1.41178 -0.65733 -2.80855 1.40553 1.44002 -0.59853 -2.83657 1.40807 0.25839 2.17763 -1.74414 0.17510 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00010 -0.00006 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00010 -0.00003 -0.00010 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00010 0.00001 -0.00004 -0.00010 -0.00004 0.00009 0.00002 -0.00006 0.00001 0.00001 -0.00010 0.00000 0.00006 0.00008 -0.00001 0.00007 0.00007 -0.00000 0.00008 -0.00010 0.00009 -0.00009 0.00006 -0.00004 0.00002 -0.00004 0.00005 -0.00010 -0.00012 0.00008 0.00008 0.00012 -0.00030 -0.00014 -0.00027 -0.00011 -0.00032 -0.00016 0.00048 0.00035 -0.00015 -0.00011 -0.00028 -0.00025 0.00004 -0.00002 0.00004 -0.00001 -0.00005 -0.00003 -0.00010 -0.00008 0.00059 0.00063 0.00068 0.00073 0.00002 -0.00000 0.00001 0.00003 -0.00005 0.00031 0.00001 -0.00006 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00007 -0.00001 0.00031 0.00007 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00000 -0.00001 -0.00033 0.00012 -0.00007 0.00009 -0.00003 0.00003 0.00001 0.00011 0.00001 0.00010 0.00002 0.00009 -0.00014 0.00005 0.00016 -0.00007 0.00003 0.00019 -0.00003 0.00019 0.00005 -0.00021 0.00006 -0.00012 -0.00008 -0.00006 0.00002 0.00002 -0.00016 -0.00017 -0.00018 -0.00009 0.00020 -0.00007 0.00022 -0.00009 0.00020 0.00025 0.00014 0.00004 0.00000 -0.00012 -0.00016 0.00019 0.00007 0.00027 0.00015 0.00011 -0.00002 0.00027 0.00013 -0.00009 -0.00004 -0.00018 -0.00013 0.00001 0.00000 0.00002 0.00003 -0.00016 0.00024 0.00001 -0.00004 -0.00002 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00021 0.00004 -0.00009 -0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00006 -0.00001 0.00000 0.00009 -0.00032 0.00008 -0.00018 0.00005 0.00006 0.00005 -0.00005 0.00012 0.00002 0.00000 0.00002 0.00016 -0.00006 0.00004 0.00024 0.00000 0.00002 0.00027 -0.00013 0.00028 -0.00005 -0.00015 0.00002 -0.00009 -0.00012 -0.00001 -0.00008 -0.00010 -0.00008 -0.00009 -0.00006 -0.00040 0.00006 -0.00034 0.00011 -0.00042 0.00004 0.00073 0.00049 -0.00011 -0.00011 -0.00040 -0.00041 0.00023 0.00005 0.00031 0.00014 0.00006 -0.00006 0.00017 0.00005 0.00049 0.00059 0.00050 0.00060 2.66317 2.67804 2.74122 2.72582 3.04344 2.90436 1.82419 1.93793 1.83622 1.82932 1.82743 1.83893 1.88165 2.02387 1.92081 1.92414 2.96363 2.64531 2.97534 1.82712 1.82939 1.82636 1.90945 1.86888 1.97832 1.87604 1.89980 1.92858 2.04886 2.02351 1.95468 1.92304 1.88151 1.90420 1.90540 1.90054 1.83386 1.90577 1.93695 1.83503 1.93563 1.93973 1.84759 1.93963 1.73141 1.84421 1.95358 3.03019 3.17010 3.18050 3.12042 2.95127 3.14933 3.16015 3.15752 3.19911 3.14989 -0.57565 1.47449 -2.73784 1.23356 -0.99360 -0.89554 -3.12270 -2.95187 1.10416 1.18354 -0.89205 2.26695 0.24878 -1.77876 2.48626 1.41201 -0.65727 -2.80824 1.40566 1.44008 -0.59859 -2.83640 1.40812 0.25888 2.17822 -1.74364 0.17570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.001267 0.000388 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.555406e-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 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4093 1.4172 1.4506 1.4424 1.6106 1.5368 0.9653 1.0255 0.9717 0.968 0.967 0.9731 0.9957 1.071 1.0165 1.0182 1.5682 1.3998 1.5745 0.9669 0.9681 0.9665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.4051 107.0796 113.3501 107.4858 108.8516 110.4991 117.3861 115.9568 111.9906 110.1919 107.7996 109.0992 109.1687 108.8956 105.0656 109.1916 110.9788 105.1385 110.8943 111.1422 105.8568 111.1192 99.2022 105.6642 111.9166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 15 16 6 12 14 15 13 11 17 19 21 13 11 17 19 10 2 3 3 1 10 2 3 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.6243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.6175 182.232 178.7955 169.0939 180.4486 181.0704 180.9127 183.3001 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 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -32.9778 84.4871 -156.8633 70.7005 -56.9323 -51.291 -178.9238 -169.1058 63.2615 67.77 -51.139 129.8926 14.2608 -101.8926 142.4755 80.8893 -37.662 -160.9179 80.5308 82.5068 -34.2935 -162.5235 80.6762 14.8045 124.7689 -99.932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0189361976 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:.1678,-.4359,-.6452;-.0989,-1.7772,-.3735;.1576,.3103,.5285;1.4956,-.3674,-1.2074;-.777,.1478,-1.5777;-2.0228,.7491,-1.037;2.9228,-2.8048,-.1931;5.0338,-.8021,1.7205;-1.7527,4.0031,-.5714;-2.6211,-.4032,1.8378;3.3322,-1.9347,-.3247;2.6211,-1.3308,-.678;-2.8434,1.2167,-.6209;-2.5233,2.1315,-.2931;3.6769,-1.5621,.6434;-3.1168,.673,.2018;-1.9886,3.4733,.1994;-1.145,3.2802,.6259;4.1113,-1.0747,1.8156;4.1268,-1.7847,2.4715;-3.464,-.148,1.4441;-3.8615,.4483,2.0895;-.955,-.4121,-2.3415; 0.000000 1.394251 0.000000 1.390907 2.288453 0.000000 1.443554 2.285907 2.294115 0.000000 1.450090 2.369700 2.309965 2.359431 0.000000 2.521206 3.244069 2.719833 3.695224 1.485306 0.000000 3.661407 3.196691 4.227404 3.001111 4.931800 6.148260 0.000000 5.423044 5.628523 5.141634 4.613139 6.748774 7.733479 3.482704 0.000000 4.837217 6.015488 4.300644 5.482419 4.102244 3.298233 8.267434 8.625551 0.000000 3.734195 3.624777 3.153459 5.120702 3.920501 3.154447 6.373874 7.666182 5.096489 0.000000 3.516083 3.435061 3.980772 2.570798 4.774109 6.032140 0.970563 2.891565 7.821442 6.516408 0.000000 2.611648 2.773146 3.196556 1.573289 3.813449 5.101064 1.580759 3.442930 6.898695 5.888144 0.997622 0.000000 3.434897 4.068969 3.338864 4.656132 2.515578 1.032031 7.042952 8.462128 2.992691 2.952731 6.939496 6.029352 0.000000 3.736042 4.600295 3.343513 4.819994 2.938639 1.647781 7.351016 8.352947 2.043048 3.312910 7.129027 6.212991 1.023172 0.000000 3.904264 3.916276 3.988144 3.100231 5.262556 6.375973 1.677142 1.891785 7.869474 6.514185 1.093130 1.707211 7.199612 7.277619 0.000000 3.568697 3.929674 3.310536 4.933796 2.986222 1.654481 6.980503 8.421108 3.680750 2.020044 6.976192 6.141078 1.023286 1.650563 7.165595 0.000000 4.543706 5.609520 3.836493 5.373015 3.960471 2.991844 7.980586 8.361069 0.964615 4.255801 7.604751 6.715534 2.548679 1.526011 7.592819 3.018970 0.000000 4.141125 5.260277 3.244441 4.861963 3.847578 3.153198 7.365098 7.486074 1.524968 4.149128 6.938626 6.094680 2.949108 2.015904 6.833705 3.296247 0.964838 0.000000 4.692067 4.797034 4.382603 4.059712 6.074915 7.006545 2.905331 0.966613 8.115958 6.765838 2.434675 2.916278 7.717152 7.664552 1.341761 7.609505 7.778524 6.928879 0.000000 5.216060 5.094157 4.890744 4.739913 6.646633 7.519842 3.096851 1.533676 8.793568 6.916930 2.910783 3.520340 8.194770 8.197833 1.895735 7.978827 8.378981 7.539989 0.966728 0.000000 4.199718 4.157103 3.763488 5.628119 4.054500 3.006287 7.108381 8.527401 4.921640 0.964672 7.246304 6.552124 2.551795 3.016460 7.323471 1.529035 4.103642 4.218988 7.640790 7.832879 0.000000 4.949312 5.017620 4.313791 6.342985 4.801380 3.639547 7.862542 8.990392 4.915669 1.525522 7.953432 7.269719 2.995485 3.209437 7.934831 2.041649 4.028723 4.188213 8.121641 8.303371 0.964461 0.000000 2.034317 2.543519 3.161718 2.700628 0.963568 2.047004 5.037604 7.246927 4.823227 4.499166 4.976540 4.049633 3.029737 3.622962 5.629130 3.509886 4.756112 4.740768 6.586972 7.132580 4.549217 5.368578 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:.2768,-.5342,-.4769;.6464,-1.6404,.287;-.0059,.5524,.3441;1.4071,-.1871,-1.305;-.8732,-.7928,-1.3216;-2.2284,-.5614,-.7594;3.8151,-1.2445,.1406;4.9096,2.0059,.7454;-3.4073,2.4281,-1.5019;-2.1119,-.5931,2.3927;3.7892,-.417,-.3659;2.8676,-.3351,-.7391;-3.1497,-.3256,-.3586;-3.2531,.689,-.4408;3.9798,.4152,.3167;-3.113,-.5517,.6387;-3.3457,2.2072,-.565;-2.4842,2.5467,-.2939;4.2096,1.4595,1.1272;4.5705,1.1407,1.9655;-2.9987,-.8677,2.1303;-3.5874,-.2685,2.6042;-.8216,-1.6332,-1.7901; 1.2143628 0.3630119 0.3553935 -24.65617 -24.64305 -24.64251 -19.20093 -19.17438 -19.17164 -19.15480 -19.15453 -19.12715 -6.85524 -1.20699 -1.16396 -1.15807 -1.10274 -1.08036 -1.06099 -1.04523 -1.03883 -1.01297 -0.60527 -0.59559 -0.57643 -0.57520 -0.57351 -0.57022 -0.55449 -0.55390 -0.53437 -0.50833 -0.50141 -0.46150 -0.44905 -0.43092 -0.42466 -0.42249 -0.41959 -0.41075 -0.40678 -0.39658 -0.38796 -0.37467 -0.37002 -0.36387 -0.35023 -0.34843 -0.32978 -0.01020 0.00533 0.02108 0.02341 0.05505 0.06132 0.06639 0.09750 0.10793 0.11096 0.11150 0.12404 0.12790 0.13504 0.14323 0.14912 0.15333 0.15657 0.16292 0.16601 0.16824 0.18030 0.18564 0.18940 0.19324 0.19833 0.20835 0.21150 0.21811 0.23410 0.24018 0.24644 0.24911 0.25754 0.26626 0.27407 0.28441 0.28840 0.29433 0.29598 0.30448 0.30719 0.32155 0.32696 0.33554 0.34160 0.35270 0.35519 0.36254 0.38022 0.39209 0.40210 0.41383 0.44408 0.45828 0.47276 0.48155 0.49010 0.49648 0.50569 0.51301 0.52178 0.52594 0.53851 0.54527 0.56060 0.57467 0.58904 0.60981 0.61248 0.62505 0.64762 0.66897 0.74697 0.86954 0.91780 0.92327 0.93381 0.94493 0.95151 0.96101 0.96820 0.97736 0.98541 0.99848 1.00029 1.00630 1.02063 1.04542 1.05710 1.06849 1.09243 1.10869 1.13707 1.16673 1.18811 1.19142 1.21215 1.24142 1.25569 1.27182 1.28395 1.29077 1.30312 1.31850 1.35216 1.36410 1.37451 1.39053 1.39271 1.39779 1.40993 1.43213 1.43895 1.45023 1.46466 1.47434 1.48564 1.50914 1.51455 1.53961 1.56264 1.57823 1.58001 1.60412 1.61338 1.63039 1.65391 1.67462 1.69025 1.72808 1.73893 1.79917 1.82154 1.83985 1.86973 1.89221 1.91570 1.95332 1.96922 1.97726 1.98907 2.00688 2.02919 2.03219 2.05346 2.07499 2.11088 2.16404 2.24013 2.24651 2.30363 2.31149 2.33273 2.35145 2.41914 2.46899 2.51505 2.55218 2.56931 2.58245 2.60641 2.61042 2.63706 2.67778 2.70566 2.78145 2.78415 2.80733 2.84652 3.09744 3.09843 3.12528 3.13136 3.14339 3.15648 3.19093 3.20252 3.22048 3.25983 3.27085 3.27795 3.27905 3.28800 3.29474 3.30483 3.46316 3.50771 3.51881 3.64336 3.65536 3.67866 3.74807 3.77755 3.79473 3.79971 3.81870 3.83470 3.83831 3.85715 3.86401 3.86712 3.86893 3.87797 3.88994 3.90860 3.91706 3.96802 4.05045 4.09936 4.23010 4.25665 4.37123 4.64267 4.65635 4.93913 4.94455 4.96243 5.01944 5.09593 5.12696 5.28605 5.32027 5.33824 5.40368 5.54544 5.56244 5.58214 5.58873 5.61682 5.75808 5.79317 5.85442 6.29654 6.30623 6.34462 6.38923 6.42232 6.43877 6.52499 6.56221 6.62434 14.55948 49.83207 49.84343 49.86025 49.87241 49.90533 49.94429 66.82596 66.83354 66.84777 1-A. 7.3210 4.3435 3.9918 9.4019 31.1355 -47.7538 -42.1167 -0.6211 14.8249 2.6596 50.7138 -28.1754 -22.5384 -0.6211 14.8249 2.6596 313.0739 31.0288 37.2173 27.2945 84.1438 100.8743 -16.6547 13.6518 -25.5503 19.1331 -874.9201 -437.0097 -338.9835 285.6493 359.3062 -6.2709 -4.2076 17.4580 21.1306 -334.1251 -244.8203 -130.1474 35.0312 88.6933 -23.1978 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:.4902,-.1172,-.5737;.1631,-1.4842,-.4713;.5019,.4623,.7195;1.8405,-.0404,-1.098;-.4195,.6272,-1.4098;-1.8288,.8497,-.8388;3.2371,-2.7511,-.8239;4.3316,-2.5125,2.3669;-3.9167,3.6195,-1.3132;-1.0339,.2968,1.8247;3.5193,-1.9142,-.4187;2.8644,-1.2121,-.6825;-2.7264,.9663,-.3567;-2.9989,1.9446,-.4006;3.5108,-2.0204,.647;-2.5412,.7136,.6121;-3.4808,3.4353,-.4698;-2.7292,4.0426,-.4362;3.5282,-2.0785,2.0455;2.7898,-2.6064,2.3819;-1.9879,.2352,2.0064;-2.1628,.8803,2.7045;-.4751,.2592,-2.3005; 0.000000 1.409281 0.000000 1.417157 2.306839 0.000000 1.450581 2.300231 2.312546 0.000000 1.442426 2.382865 2.325924 2.377021 0.000000 2.526420 3.090294 2.830259 3.784579 1.536793 0.000000 3.813817 3.343431 4.493207 3.061617 5.012588 6.215211 0.000000 5.398301 5.146799 5.121579 4.931845 6.833317 7.715712 3.381738 0.000000 5.824935 6.587927 5.798528 6.825366 4.603661 3.500822 9.591622 10.916900 0.000000 2.871728 3.142728 1.899360 4.113195 3.308907 2.834074 5.877606 6.080761 5.403363 0.000000 3.525468 3.384056 4.006006 2.605993 4.791126 6.034734 0.971698 2.962673 9.312117 5.536569 0.000000 2.616781 2.723134 3.217256 1.610599 3.833483 5.128494 1.589708 3.625317 8.350134 4.874425 0.995714 0.000000 3.401088 3.790446 3.440039 4.734908 2.558499 1.025531 7.042744 8.326840 3.061145 2.841008 6.878241 6.009036 0.000000 4.056468 4.664787 3.963257 5.276984 3.067222 1.661349 7.817693 9.014553 2.116647 3.395342 7.574847 6.665050 1.016466 0.000000 3.773129 3.570038 3.901626 3.123391 5.165956 6.241516 1.665008 1.968267 9.529836 5.235573 1.070993 1.684868 6.987892 7.693855 0.000000 3.359438 3.649317 3.055356 4.763667 2.932147 1.622125 6.888742 7.792534 3.747336 1.978932 6.685669 5.882612 1.018208 1.658433 6.641024 0.000000 5.329141 6.122055 5.110263 6.386777 4.259222 3.090397 9.139269 10.220442 0.967034 4.593685 8.810293 7.867976 2.584125 1.568175 8.938364 3.075881 0.000000 5.261836 6.237926 4.959186 6.163615 4.236476 3.341727 9.049852 10.034002 1.535690 4.692110 8.632896 7.678563 3.077257 2.115541 8.767558 3.495188 0.966870 0.000000 4.465079 4.244010 4.168094 4.109050 5.902909 6.752166 2.961479 0.968035 9.958640 5.148253 2.469668 2.938271 7.359501 8.048164 1.399815 6.832952 9.265831 9.098441 0.000000 4.496664 4.037266 4.173143 4.426688 5.927257 6.606751 3.240050 1.544779 9.868721 4.833233 2.975672 3.367523 7.119885 7.871675 1.968031 6.524915 9.162682 9.088967 0.968063 0.000000 3.594764 3.704384 2.811925 4.936636 3.779466 2.915197 6.650502 6.900505 5.117889 0.973125 6.389913 5.733251 2.581522 3.120543 6.096886 1.574528 4.312881 4.583849 5.981907 5.571581 0.000000 4.333618 4.592015 3.348990 5.597631 4.475603 3.559175 7.402386 7.335074 5.169196 1.545603 7.060485 6.412731 3.113846 3.387234 6.696092 2.132880 4.282680 4.492722 6.448053 6.065458 0.966463 0.000000 2.013753 2.606273 3.180567 2.626350 0.965315 2.077899 5.002230 7.250647 4.910271 4.163069 4.921409 3.991839 3.057223 3.580510 5.456349 3.599800 4.740605 4.782322 6.354478 6.387174 4.564949 5.318297 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:.3157,-.6568,.0824;.8014,-.2638,1.3456;.1377,.4899,-.7312;1.3439,-1.4733,-.5342;-.931,-1.3793,.1487;-2.1673,-.5534,.5374;4.0143,-1.08,.9107;5.1123,1.7057,-.6609;-5.4647,-.9951,-.5526;-.9384,1.9205,-.0963;3.8319,-.889,-.0244;2.8772,-1.1111,-.1998;-2.9291,.0906,.7752;-3.6949,-.0498,.1217;3.9892,.1547,-.2061;-2.5403,1.0219,.6401;-4.9174,-.2513,-.8396;-4.6212,-.4845,-1.7299;4.1751,1.5047,-.5258;3.8834,2.0779,.1978;-1.6796,2.3171,.3937;-2.108,2.9224,-.226;-.8649,-2.1635,.7076; 1.5249279 0.3626147 0.3246187 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.50D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 2.88028965e+00 1.70885453e+00 1.57047797e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.004670210 0.004210855 -0.006081999 -0.001479046 -0.009655172 0.001839013 -0.000531741 0.005207762 0.007711055 0.006350267 0.000736821 -0.003536279 -0.000753759 0.000767129 -0.000916672 0.000416605 0.000676367 0.000034815 0.000197088 -0.001063163 -0.000637895 0.002229240 0.001812373 -0.000161582 -0.000282107 0.002313168 -0.002432988 0.002907216 -0.001754959 0.000873289 -0.000541065 -0.000071604 -0.000355147 0.000658250 -0.000229462 0.000478505 -0.001930302 -0.000433976 0.000933170 -0.001084703 -0.002207843 -0.001399451 -0.000812427 -0.000625000 -0.001954417 0.001093735 0.001639424 -0.002257259 -0.000721625 0.000939796 0.001286073 0.002502290 -0.000426817 0.002193185 0.000403608 0.000413782 0.001414565 -0.001056762 -0.001277843 0.002063053 -0.001195567 -0.001401339 -0.000210480 -0.002336459 0.001478490 0.002045894 0.000637474 -0.001048788 -0.000928449 0.009655172 0.002469421 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.013043092805 -784.013044331627 -0.000001238823 -784.013044336840 -0.000000005213 -784.013044343010 -0.000000006170 -784.013044343212 -0.000000000202 -784.013044343241 -0.000000000029 -784.013044343 6 7.813913225637e+02 -3.145325147632e+03 9.309127825823e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34804.100S Thu Jun 29 23:17:52 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.006010 -0.424018 -0.456698 -0.484051 -0.836605 0.555570 0.370180 0.356581 0.325965 0.329643 -0.574795 0.416368 -0.746254 0.514551 0.600668 0.522249 -0.597798 0.324822 -0.604754 0.351466 -0.613412 0.332168 0.332145 1.00000 -24.65864 -24.65152 -24.64321 -19.20960 -19.18188 -19.16855 -19.15311 -19.14661 -19.13072 -6.86258 -1.20627 -1.16589 -1.15771 -1.10883 -1.08664 -1.05437 -1.03950 -1.03264 -1.01667 -0.60826 -0.60027 -0.58698 -0.58024 -0.57409 -0.56653 -0.55273 -0.55096 -0.53443 -0.50713 -0.50274 -0.45716 -0.44486 -0.43146 -0.42717 -0.42278 -0.41753 -0.41484 -0.40846 -0.39814 -0.39299 -0.37771 -0.36866 -0.36494 -0.35055 -0.34357 -0.33287 -0.00962 0.00613 0.02022 0.03436 0.04253 0.05817 0.07934 0.09637 0.10481 0.11193 0.11712 0.12630 0.13324 0.13704 0.13944 0.14730 0.14823 0.15559 0.16173 0.17060 0.17635 0.18023 0.18163 0.18827 0.19428 0.19710 0.20798 0.21372 0.21795 0.22513 0.23803 0.24348 0.24799 0.25637 0.26372 0.26823 0.27439 0.27880 0.29096 0.29666 0.30083 0.31078 0.31531 0.32444 0.33069 0.33809 0.34392 0.35840 0.36608 0.38526 0.39731 0.41963 0.43714 0.45083 0.46406 0.47431 0.47871 0.48958 0.49620 0.50804 0.51619 0.52214 0.52684 0.52836 0.54521 0.56196 0.57126 0.57889 0.59745 0.61379 0.63916 0.65984 0.67501 0.74537 0.88511 0.91622 0.92366 0.92493 0.95136 0.95493 0.96106 0.96430 0.97683 0.98573 0.99341 1.00505 1.01015 1.02924 1.04946 1.06069 1.07525 1.08298 1.11072 1.16130 1.17067 1.17938 1.19301 1.22875 1.23525 1.26710 1.27484 1.28002 1.28746 1.29217 1.34543 1.35127 1.35763 1.36911 1.38278 1.38437 1.38985 1.40745 1.40953 1.42200 1.43924 1.44395 1.46373 1.46554 1.48665 1.49174 1.52051 1.55426 1.56152 1.58518 1.60345 1.61135 1.62544 1.63150 1.64260 1.67697 1.73865 1.77332 1.78983 1.83282 1.85306 1.86649 1.88662 1.91697 1.96486 1.96606 1.97949 2.00818 2.01481 2.03615 2.04908 2.06748 2.09988 2.14536 2.19332 2.20869 2.23530 2.26915 2.28825 2.30992 2.38371 2.42285 2.48278 2.51321 2.55201 2.55999 2.56592 2.60572 2.61455 2.64353 2.68673 2.69553 2.75841 2.77032 2.79047 2.80765 3.09766 3.10550 3.10728 3.12505 3.13395 3.15902 3.18572 3.20417 3.20748 3.24589 3.25454 3.25795 3.27633 3.28224 3.29356 3.32880 3.48729 3.49983 3.52751 3.63653 3.66387 3.67208 3.75204 3.77894 3.79172 3.81031 3.82074 3.83062 3.83421 3.84145 3.85206 3.86063 3.86526 3.86873 3.87401 3.90269 3.91741 3.95133 4.01565 4.08390 4.20510 4.22705 4.35683 4.63868 4.64636 4.93259 4.94370 4.96987 5.02879 5.08082 5.10977 5.28609 5.31655 5.34856 5.37473 5.53253 5.57653 5.58181 5.60363 5.61319 5.70670 5.74231 5.79911 6.29908 6.30875 6.35124 6.39156 6.44451 6.44955 6.54333 6.54939 6.64165 14.53299 49.82684 49.83665 49.86009 49.86973 49.89364 49.93421 66.82418 66.83601 66.84628 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.948674 -0.420437 -0.453303 -0.457096 -0.785571 0.531923 0.375471 0.356728 0.338901 0.331599 -0.541309 0.407717 -0.725744 0.558834 0.596035 0.508221 -0.646082 0.336064 -0.629008 0.350442 -0.640656 0.329533 0.329062 1.00000 1.47629279e+00 3.63557300e-01 -1.19529965e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7524 0.9241 -0.3038 3.8764 50.4113 -40.7744 -60.7782 20.2897 18.6414 -6.7544 67.4584 -23.7273 -43.7311 20.2897 18.6414 -6.7544 150.5618 23.1835 -13.2240 7.0284 9.5115 -17.4506 -7.0716 -8.6504 1.1277 -7.7526 -423.5494 -443.5474 -202.5712 683.2042 254.6344 45.3345 -56.3427 62.9597 -0.6263 -280.5672 -409.4174 -129.1540 -1.7055 46.3344 12.2586 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0130443 3.574E-9 1.181E-5 6.9071491,6.3743394,-13.2814885,-44.1761393,13.9198759,-10.441767 C01 [X(B1F3H13O6)] 1.207432 -0.7679365 0.5275255 -0.000000851 0.000003763 0.000026425 0.000003238 0.000009418 -0.000011188 -0.000011261 -0.000005529 0.000002023 0.000005442 -0.000000452 -0.000008980 0.000024901 0.000014503 -0.000021445 -0.000026991 0.000000316 0.000016578 0.000000082 0.000011036 -0.000013341 0.000008415 -0.000002864 -0.000026222 -0.000003180 0.000003091 0.000027849 0.000000459 -0.000007861 0.000000666 0.000009608 0.000011953 -0.000016536 -0.000007413 0.000008691 -0.000006389 0.000013081 0.000002136 0.000000045 0.000000101 -0.000023279 0.000015140 0.000013961 -0.000001431 -0.000018091 -0.000003396 -0.000007665 0.000011610 -0.000007738 0.000010547 0.000011064 -0.000006310 0.000001098 0.000020599 -0.000004859 -0.000005422 -0.000005659 -0.000000349 -0.000010374 -0.000007731 0.000003548 -0.000008124 -0.000007578 0.000001850 -0.000015207 0.000012705 -0.000012336 0.000011656 -0.000001545 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:.4902,-.1172,-.5737;.1631,-1.4842,-.4713;.5019,.4623,.7195;1.8405,-.0404,-1.098;-.4195,.6272,-1.4098;-1.8288,.8497,-.8388;3.2371,-2.7511,-.8239;4.3316,-2.5125,2.3669;-3.9167,3.6195,-1.3132;-1.0339,.2968,1.8247;3.5193,-1.9142,-.4187;2.8644,-1.2121,-.6825;-2.7264,.9663,-.3567;-2.9989,1.9446,-.4006;3.5108,-2.0204,.647;-2.5412,.7136,.6121;-3.4808,3.4353,-.4698;-2.7292,4.0426,-.4362;3.5282,-2.0785,2.0455;2.7898,-2.6064,2.3819;-1.9879,.2352,2.0064;-2.1628,.8803,2.7045;-.4751,.2592,-2.3005; Gaussian 16 GINC-CIBELES2-236 LAMSABHI Optimization basicity/ CONF127 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:.4902,-.1172,-.5737;.1631,-1.4842,-.4713;.5019,.4623,.7195;1.8405,-.0404,-1.098;-.4195,.6272,-1.4098;-1.8288,.8497,-.8388;3.2371,-2.7511,-.8239;4.3316,-2.5125,2.3669;-3.9167,3.6195,-1.3132;-1.0339,.2968,1.8247;3.5193,-1.9142,-.4187;2.8644,-1.2121,-.6825;-2.7264,.9663,-.3567;-2.9989,1.9446,-.4006;3.5108,-2.0204,.647;-2.5412,.7136,.6121;-3.4808,3.4353,-.4698;-2.7292,4.0426,-.4362;3.5282,-2.0785,2.0455;2.7898,-2.6064,2.3819;-1.9879,.2352,2.0064;-2.1628,.8803,2.7045;-.4751,.2592,-2.3005; Optimization basicity/ CONF127 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/CONF127/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 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4093 1.4172 1.4506 1.4424 1.6106 1.5368 0.9653 1.0255 0.9717 0.968 0.967 0.9731 0.9957 1.071 1.0165 1.0182 1.5682 1.3998 1.5745 0.9669 0.9681 0.9665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.4051 107.0796 113.3501 107.4858 108.8516 110.4991 117.3861 115.9568 111.9906 110.1919 107.7996 109.0992 109.1687 108.8956 105.0656 109.1916 110.9788 105.1385 110.8943 111.1422 105.8568 111.1192 99.2022 105.6642 111.9166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 10 2 3 3 1 10 2 3 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.6243 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.6175 182.232 178.7955 169.0939 180.4486 181.0704 180.9127 183.3001 180.4816 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 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -32.9778 84.4871 -156.8633 70.7005 -56.9323 -51.291 -178.9238 -169.1058 63.2615 67.77 -51.139 129.8926 14.2608 -101.8926 142.4755 80.8893 -37.662 -160.9179 80.5308 82.5068 -34.2935 -162.5235 80.6762 14.8045 124.7689 -99.932 10.0324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00091 0.00096 0.00108 0.00225 0.00248 0.00404 0.00586 0.00815 0.00910 0.01177 0.01347 0.01514 0.01553 0.01684 0.01880 0.02013 0.02121 0.02184 0.02257 0.02502 0.02993 0.03104 0.03289 0.03361 0.03488 0.03553 0.03996 0.04307 0.04560 0.05058 0.05124 0.05522 0.06897 0.07436 0.08050 0.08262 0.08540 0.09097 0.09225 0.09690 0.09935 0.11565 0.13211 0.16732 0.19007 0.24516 0.25297 0.29879 0.30559 0.34605 0.37012 0.38214 0.38812 0.43103 0.48754 0.50546 0.51782 0.51934 0.52118 0.52311 0.52395 0.52430 0.72267 Angle between quadratic step and forces= 68.52 degrees. 1 2 3 0.00095575 0.00000115 0.00000000 0.00000040 0.00000019 0.00000019 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 2.66316 2.67804 2.74120 2.72579 3.04359 2.90412 1.82418 1.93797 1.83624 1.82932 1.82743 1.83894 1.88163 2.02388 1.92084 1.92413 2.96342 2.64527 2.97543 1.82712 1.82937 1.82635 1.90948 1.86889 1.97833 1.87598 1.89982 1.92857 2.04877 2.02383 1.95460 1.92321 1.88146 1.90414 1.90535 1.90059 1.83374 1.90575 1.93695 1.83501 1.93547 1.93980 1.84755 1.93940 1.73141 1.84419 1.95331 3.03032 3.16982 3.18055 3.12057 2.95125 3.14942 3.16027 3.15752 3.19919 3.15000 -0.57557 1.47458 -2.73778 1.23396 -0.99366 -0.89520 -3.12281 -2.95145 1.10412 1.18281 -0.89254 2.26705 0.24890 -1.77836 2.48667 1.41178 -0.65733 -2.80855 1.40553 1.44002 -0.59853 -2.83657 1.40807 0.25839 2.17763 -1.74414 0.17510 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00007 0.00002 -0.00047 0.00119 0.00001 -0.00023 -0.00000 -0.00000 -0.00002 0.00000 0.00005 -0.00013 -0.00010 0.00013 0.00051 0.00035 -0.00063 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00002 0.00021 -0.00121 -0.00002 -0.00067 -0.00004 -0.00008 0.00002 -0.00012 0.00015 -0.00005 0.00017 -0.00001 0.00014 -0.00035 0.00002 0.00028 0.00000 0.00004 0.00037 0.00002 0.00048 -0.00021 -0.00004 0.00019 -0.00024 -0.00057 -0.00006 -0.00003 -0.00004 -0.00070 -0.00068 -0.00065 -0.00114 0.00090 -0.00116 0.00089 -0.00118 0.00086 0.00062 0.00052 0.00070 0.00077 -0.00090 -0.00083 0.00068 0.00072 0.00060 0.00064 0.00053 0.00037 0.00054 0.00039 0.00002 0.00018 0.00005 0.00021 -0.00003 -0.00001 0.00007 0.00002 -0.00047 0.00119 0.00001 -0.00023 -0.00000 -0.00000 -0.00002 0.00000 0.00005 -0.00013 -0.00010 0.00013 0.00051 0.00035 -0.00063 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00002 0.00021 -0.00121 -0.00003 -0.00067 -0.00004 -0.00008 0.00002 -0.00012 0.00015 -0.00005 0.00017 -0.00001 0.00014 -0.00035 0.00002 0.00028 0.00000 0.00004 0.00037 0.00002 0.00048 -0.00021 -0.00004 0.00019 -0.00023 -0.00057 -0.00006 -0.00003 -0.00004 -0.00070 -0.00068 -0.00065 -0.00114 0.00090 -0.00116 0.00089 -0.00118 0.00086 0.00062 0.00052 0.00070 0.00077 -0.00090 -0.00083 0.00068 0.00072 0.00060 0.00064 0.00053 0.00037 0.00054 0.00039 0.00002 0.00018 0.00005 0.00021 2.66313 2.67802 2.74127 2.72581 3.04312 2.90531 1.82419 1.93774 1.83624 1.82932 1.82741 1.83894 1.88168 2.02375 1.92074 1.92426 2.96393 2.64561 2.97480 1.82711 1.82938 1.82636 1.90950 1.86887 1.97830 1.87598 1.89983 1.92860 2.04898 2.02261 1.95458 1.92254 1.88142 1.90406 1.90538 1.90047 1.83389 1.90571 1.93712 1.83500 1.93561 1.93945 1.84756 1.93968 1.73141 1.84422 1.95369 3.03034 3.17030 3.18034 3.12053 2.95144 3.14919 3.15970 3.15746 3.19916 3.14995 -0.57627 1.47390 -2.73843 1.23281 -0.99276 -0.89635 -3.12192 -2.95263 1.10498 1.18343 -0.89202 2.26775 0.24967 -1.77926 2.48584 1.41247 -0.65660 -2.80795 1.40617 1.44054 -0.59816 -2.83603 1.40845 0.25840 2.17781 -1.74410 0.17531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.002280 0.000956 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.105192e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 649.0145754941 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) -0.0193186657 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.409281 0.000000 1.417157 2.306839 0.000000 1.450581 2.300231 2.312546 0.000000 1.442426 2.382865 2.325924 2.377021 0.000000 2.526420 3.090294 2.830259 3.784579 1.536793 0.000000 3.813817 3.343431 4.493207 3.061617 5.012588 6.215211 0.000000 5.398301 5.146799 5.121579 4.931845 6.833317 7.715712 3.381738 0.000000 5.824935 6.587927 5.798528 6.825366 4.603661 3.500822 9.591622 10.916900 0.000000 2.871728 3.142728 1.899360 4.113195 3.308907 2.834074 5.877606 6.080761 5.403363 0.000000 3.525468 3.384056 4.006006 2.605993 4.791126 6.034734 0.971698 2.962673 9.312117 5.536569 0.000000 2.616781 2.723134 3.217256 1.610599 3.833483 5.128494 1.589708 3.625317 8.350134 4.874425 0.995714 0.000000 3.401088 3.790446 3.440039 4.734908 2.558499 1.025531 7.042744 8.326840 3.061145 2.841008 6.878241 6.009036 0.000000 4.056468 4.664787 3.963257 5.276984 3.067222 1.661349 7.817693 9.014553 2.116647 3.395342 7.574847 6.665050 1.016466 0.000000 3.773129 3.570038 3.901626 3.123391 5.165956 6.241516 1.665008 1.968267 9.529836 5.235573 1.070993 1.684868 6.987892 7.693855 0.000000 3.359438 3.649317 3.055356 4.763667 2.932147 1.622125 6.888742 7.792534 3.747336 1.978932 6.685669 5.882612 1.018208 1.658433 6.641024 0.000000 5.329141 6.122055 5.110263 6.386777 4.259222 3.090397 9.139269 10.220442 0.967034 4.593685 8.810293 7.867976 2.584125 1.568175 8.938364 3.075881 0.000000 5.261836 6.237926 4.959186 6.163615 4.236476 3.341727 9.049852 10.034002 1.535690 4.692110 8.632896 7.678563 3.077257 2.115541 8.767558 3.495188 0.966870 0.000000 4.465079 4.244010 4.168094 4.109050 5.902909 6.752166 2.961479 0.968035 9.958640 5.148253 2.469668 2.938271 7.359501 8.048164 1.399815 6.832952 9.265831 9.098441 0.000000 4.496664 4.037266 4.173143 4.426688 5.927257 6.606751 3.240050 1.544779 9.868721 4.833233 2.975672 3.367523 7.119885 7.871675 1.968031 6.524915 9.162682 9.088967 0.968063 0.000000 3.594764 3.704384 2.811925 4.936636 3.779466 2.915197 6.650502 6.900505 5.117889 0.973125 6.389913 5.733251 2.581522 3.120543 6.096886 1.574528 4.312881 4.583849 5.981907 5.571581 0.000000 4.333618 4.592015 3.348990 5.597631 4.475603 3.559175 7.402386 7.335074 5.169196 1.545603 7.060485 6.412731 3.113846 3.387234 6.696092 2.132880 4.282680 4.492722 6.448053 6.065458 0.966463 0.000000 2.013753 2.606273 3.180567 2.626350 0.965315 2.077899 5.002230 7.250647 4.910271 4.163069 4.921409 3.991839 3.057223 3.580510 5.456349 3.599800 4.740605 4.782322 6.354478 6.387174 4.564949 5.318297 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:.3157,-.6568,.0824;.8014,-.2638,1.3456;.1377,.4899,-.7312;1.3439,-1.4733,-.5342;-.931,-1.3793,.1487;-2.1673,-.5534,.5374;4.0143,-1.08,.9107;5.1123,1.7057,-.6609;-5.4647,-.9951,-.5526;-.9384,1.9205,-.0963;3.8319,-.889,-.0244;2.8772,-1.1111,-.1998;-2.9291,.0906,.7752;-3.6949,-.0498,.1217;3.9892,.1547,-.2061;-2.5403,1.0219,.6401;-4.9174,-.2513,-.8396;-4.6212,-.4845,-1.7299;4.1751,1.5047,-.5258;3.8834,2.0779,.1978;-1.6796,2.3171,.3937;-2.108,2.9224,-.226;-.8649,-2.1635,.7076; 1.5249279 0.3626147 0.3246187 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= 2.50D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.013044343234 -784.013044343 1 7.813913217557e+02 -3.145325136279e+03 9.309127720378e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.86D+01 9.19D-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= 1.92D+00 1.54D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.02D-02 1.73D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.05D-05 8.00D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.04D-07 3.63D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.43D-10 1.03D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.42D-13 3.03D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.71D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 399 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.351 1.334 80.784 1.197 -1.272 71.390 76.058 0.839 76.555 0.502 -1.335 69.817 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3284.700S Thu Jun 29 23:24:45 2023 -24.65864 -24.65152 -24.64321 -19.20960 -19.18188 -19.16855 -19.15311 -19.14661 -19.13072 -6.86258 -1.20627 -1.16589 -1.15771 -1.10883 -1.08664 -1.05437 -1.03950 -1.03264 -1.01667 -0.60826 -0.60027 -0.58698 -0.58024 -0.57409 -0.56653 -0.55273 -0.55096 -0.53443 -0.50713 -0.50274 -0.45716 -0.44486 -0.43146 -0.42717 -0.42278 -0.41753 -0.41484 -0.40846 -0.39814 -0.39299 -0.37771 -0.36866 -0.36494 -0.35055 -0.34357 -0.33287 -0.00962 0.00613 0.02022 0.03436 0.04253 0.05817 0.07934 0.09637 0.10481 0.11193 0.11712 0.12630 0.13324 0.13704 0.13944 0.14730 0.14823 0.15559 0.16173 0.17060 0.17635 0.18023 0.18163 0.18827 0.19428 0.19710 0.20798 0.21372 0.21795 0.22513 0.23803 0.24348 0.24799 0.25637 0.26372 0.26823 0.27439 0.27880 0.29096 0.29666 0.30083 0.31078 0.31531 0.32444 0.33069 0.33809 0.34392 0.35840 0.36608 0.38526 0.39731 0.41963 0.43714 0.45083 0.46406 0.47431 0.47871 0.48958 0.49620 0.50804 0.51619 0.52214 0.52684 0.52836 0.54521 0.56196 0.57126 0.57889 0.59745 0.61379 0.63916 0.65984 0.67501 0.74537 0.88511 0.91622 0.92366 0.92493 0.95136 0.95493 0.96106 0.96430 0.97683 0.98573 0.99341 1.00505 1.01015 1.02924 1.04946 1.06069 1.07525 1.08298 1.11072 1.16130 1.17067 1.17938 1.19301 1.22875 1.23525 1.26710 1.27484 1.28002 1.28746 1.29217 1.34543 1.35127 1.35763 1.36911 1.38278 1.38437 1.38985 1.40745 1.40953 1.42200 1.43924 1.44395 1.46373 1.46554 1.48665 1.49174 1.52051 1.55426 1.56152 1.58518 1.60345 1.61135 1.62544 1.63150 1.64260 1.67697 1.73865 1.77332 1.78983 1.83282 1.85306 1.86649 1.88662 1.91697 1.96486 1.96606 1.97949 2.00818 2.01481 2.03615 2.04908 2.06748 2.09988 2.14536 2.19332 2.20869 2.23530 2.26915 2.28825 2.30992 2.38371 2.42285 2.48278 2.51321 2.55201 2.55999 2.56592 2.60572 2.61455 2.64353 2.68673 2.69553 2.75841 2.77032 2.79047 2.80765 3.09766 3.10550 3.10728 3.12505 3.13395 3.15902 3.18572 3.20417 3.20748 3.24589 3.25454 3.25795 3.27633 3.28224 3.29356 3.32880 3.48729 3.49983 3.52751 3.63653 3.66387 3.67208 3.75204 3.77894 3.79172 3.81031 3.82074 3.83062 3.83421 3.84145 3.85206 3.86063 3.86526 3.86873 3.87401 3.90269 3.91741 3.95133 4.01565 4.08390 4.20510 4.22705 4.35683 4.63868 4.64636 4.93259 4.94370 4.96987 5.02879 5.08082 5.10977 5.28609 5.31655 5.34856 5.37473 5.53253 5.57653 5.58180 5.60363 5.61319 5.70670 5.74231 5.79911 6.29908 6.30875 6.35124 6.39156 6.44451 6.44955 6.54333 6.54939 6.64165 14.53299 49.82684 49.83665 49.86009 49.86973 49.89364 49.93421 66.82418 66.83601 66.84628 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.948675 -0.420437 -0.453303 -0.457096 -0.785572 0.531923 0.375471 0.356728 0.338901 0.331599 -0.541309 0.407717 -0.725744 0.558834 0.596035 0.508221 -0.646082 0.336064 -0.629008 0.350442 -0.640656 0.329533 0.329062 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.948675 -0.420437 -0.453303 -0.457096 -0.456509 0.837914 0.873234 0.028883 0.078162 0.020477 1.00000 1.47629289e+00 3.63557403e-01 -1.19529879e-01 8.13510580e+01 1.33436857e+00 8.07836624e+01 1.19653374e+00 -1.27187108e+00 7.13903489e+01 -6.3469 -0.0007 -0.0007 0.0002 8.5964 22.3131 25.9725 32.9584 36.5729 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 -784.0130443 9.743E-10 1.181E-5 0.1717941 0.1909437 -783.8221006 -783.8211564 -783.8909473 6.9071492,6.3743397,-13.2814889,-44.1761388,13.9198758,-10.4417673 C01 [X(B1F3H13O6)] 1.2074321 -0.7679367 0.5275256 2.4435454 -0.158778 0.1103941 -0.1301844 2.3029838 -0.0373974 0.036404 -0.0348725 2.26303 -0.6608413 -0.1053512 -0.0145311 -0.1072449 -1.2818244 0.0763882 0.0033992 0.0783303 -0.6095027 -0.7027565 0.0224348 0.0551356 0.0224221 -0.6944487 -0.240159 0.1037832 -0.2719613 -1.2422326 -1.5072582 0.200534 0.1526073 0.2182471 -0.7578921 0.072997 0.1689183 0.0516989 -0.6733034 -1.5082145 0.3024491 -0.0803359 0.2697134 -0.9514148 0.224969 -0.1037153 0.2210146 -1.0704187 1.3821166 -0.252264 -0.4702794 -0.2066834 0.4222782 0.1338532 -0.5151688 0.1653941 0.6098706 0.4272799 -0.0154894 -0.0399248 0.0084402 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0.000009596 0.000011949 -0.000016530 -0.000007407 0.000008685 -0.000006387 0.000013098 0.000002151 0.000000046 0.000000106 -0.000023300 0.000015140 0.000013960 -0.000001430 -0.000018110 -0.000003400 -0.000007664 0.000011598 -0.000007746 0.000010544 0.000011077 -0.000006300 0.000001106 0.000020602 -0.000004859 -0.000005419 -0.000005655 -0.000000352 -0.000010377 -0.000007730 0.000003555 -0.000008110 -0.000007570 0.000001854 -0.000015220 0.000012696 -0.000012339 0.000011653 -0.000001556 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:.4902,-.1172,-.5737;.1631,-1.4842,-.4713;.5019,.4623,.7195;1.8405,-.0404,-1.098;-.4195,.6272,-1.4098;-1.8288,.8497,-.8388;3.2371,-2.7511,-.8239;4.3316,-2.5125,2.3669;-3.9167,3.6195,-1.3132;-1.0339,.2968,1.8247;3.5193,-1.9142,-.4187;2.8644,-1.2121,-.6825;-2.7264,.9663,-.3567;-2.9989,1.9446,-.4006;3.5108,-2.0204,.647;-2.5412,.7136,.6121;-3.4808,3.4353,-.4698;-2.7292,4.0426,-.4362;3.5282,-2.0785,2.0455;2.7898,-2.6064,2.3819;-1.9879,.2352,2.0064;-2.1628,.8803,2.7045;-.4751,.2592,-2.3005; Gaussian 16 29-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:.4902,-.1172,-.5737;.1631,-1.4842,-.4713;.5019,.4623,.7195;1.8405,-.0404,-1.098;-.4195,.6272,-1.4098;-1.8288,.8497,-.8388;3.2371,-2.7511,-.8239;4.3316,-2.5125,2.3669;-3.9167,3.6195,-1.3132;-1.0339,.2968,1.8247;3.5193,-1.9142,-.4187;2.8644,-1.2121,-.6825;-2.7264,.9663,-.3567;-2.9989,1.9446,-.4006;3.5108,-2.0204,.647;-2.5412,.7136,.6121;-3.4808,3.4353,-.4698;-2.7292,4.0426,-.4362;3.5282,-2.0785,2.0455;2.7898,-2.6064,2.3819;-1.9879,.2352,2.0064;-2.1628,.8803,2.7045;-.4751,.2592,-2.3005; 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/ CONF127 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 46 649.0145754941 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) -0.0193186657 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.409281 0.000000 1.417157 2.306839 0.000000 1.450581 2.300231 2.312546 0.000000 1.442426 2.382865 2.325924 2.377021 0.000000 2.526420 3.090294 2.830259 3.784579 1.536793 0.000000 3.813817 3.343431 4.493207 3.061617 5.012588 6.215211 0.000000 5.398301 5.146799 5.121579 4.931845 6.833317 7.715712 3.381738 0.000000 5.824935 6.587927 5.798528 6.825366 4.603661 3.500822 9.591622 10.916900 0.000000 2.871728 3.142728 1.899360 4.113195 3.308907 2.834074 5.877606 6.080761 5.403363 0.000000 3.525468 3.384056 4.006006 2.605993 4.791126 6.034734 0.971698 2.962673 9.312117 5.536569 0.000000 2.616781 2.723134 3.217256 1.610599 3.833483 5.128494 1.589708 3.625317 8.350134 4.874425 0.995714 0.000000 3.401088 3.790446 3.440039 4.734908 2.558499 1.025531 7.042744 8.326840 3.061145 2.841008 6.878241 6.009036 0.000000 4.056468 4.664787 3.963257 5.276984 3.067222 1.661349 7.817693 9.014553 2.116647 3.395342 7.574847 6.665050 1.016466 0.000000 3.773129 3.570038 3.901626 3.123391 5.165956 6.241516 1.665008 1.968267 9.529836 5.235573 1.070993 1.684868 6.987892 7.693855 0.000000 3.359438 3.649317 3.055356 4.763667 2.932147 1.622125 6.888742 7.792534 3.747336 1.978932 6.685669 5.882612 1.018208 1.658433 6.641024 0.000000 5.329141 6.122055 5.110263 6.386777 4.259222 3.090397 9.139269 10.220442 0.967034 4.593685 8.810293 7.867976 2.584125 1.568175 8.938364 3.075881 0.000000 5.261836 6.237926 4.959186 6.163615 4.236476 3.341727 9.049852 10.034002 1.535690 4.692110 8.632896 7.678563 3.077257 2.115541 8.767558 3.495188 0.966870 0.000000 4.465079 4.244010 4.168094 4.109050 5.902909 6.752166 2.961479 0.968035 9.958640 5.148253 2.469668 2.938271 7.359501 8.048164 1.399815 6.832952 9.265831 9.098441 0.000000 4.496664 4.037266 4.173143 4.426688 5.927257 6.606751 3.240050 1.544779 9.868721 4.833233 2.975672 3.367523 7.119885 7.871675 1.968031 6.524915 9.162682 9.088967 0.968063 0.000000 3.594764 3.704384 2.811925 4.936636 3.779466 2.915197 6.650502 6.900505 5.117889 0.973125 6.389913 5.733251 2.581522 3.120543 6.096886 1.574528 4.312881 4.583849 5.981907 5.571581 0.000000 4.333618 4.592015 3.348990 5.597631 4.475603 3.559175 7.402386 7.335074 5.169196 1.545603 7.060485 6.412731 3.113846 3.387234 6.696092 2.132880 4.282680 4.492722 6.448053 6.065458 0.966463 0.000000 2.013753 2.606273 3.180567 2.626350 0.965315 2.077899 5.002230 7.250647 4.910271 4.163069 4.921409 3.991839 3.057223 3.580510 5.456349 3.599800 4.740605 4.782322 6.354478 6.387174 4.564949 5.318297 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:.3157,-.6568,.0824;.8014,-.2638,1.3456;.1377,.4899,-.7312;1.3439,-1.4733,-.5342;-.931,-1.3793,.1487;-2.1673,-.5534,.5374;4.0143,-1.08,.9107;5.1123,1.7057,-.6609;-5.4647,-.9951,-.5526;-.9384,1.9205,-.0963;3.8319,-.889,-.0244;2.8772,-1.1111,-.1998;-2.9291,.0906,.7752;-3.6949,-.0498,.1217;3.9892,.1547,-.2061;-2.5403,1.0219,.6401;-4.9174,-.2513,-.8396;-4.6212,-.4845,-1.7299;4.1751,1.5047,-.5258;3.8834,2.0779,.1978;-1.6796,2.3171,.3937;-2.108,2.9224,-.226;-.8649,-2.1635,.7076; 1.5249279 0.3626147 0.3246187 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= 2.50D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.013044343237 -784.013044343 1 7.813913221602e+02 -3.145325134984e+03 9.309127703380e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT65.900S Thu Jun 29 23:24:54 2023 -24.65864 -24.65152 -24.64321 -19.20960 -19.18188 -19.16855 -19.15311 -19.14661 -19.13072 -6.86258 -1.20627 -1.16589 -1.15771 -1.10883 -1.08664 -1.05437 -1.03950 -1.03264 -1.01667 -0.60826 -0.60027 -0.58698 -0.58024 -0.57409 -0.56653 -0.55273 -0.55096 -0.53443 -0.50713 -0.50274 -0.45716 -0.44486 -0.43146 -0.42717 -0.42278 -0.41753 -0.41484 -0.40846 -0.39814 -0.39299 -0.37771 -0.36866 -0.36494 -0.35055 -0.34357 -0.33287 -0.00962 0.00613 0.02022 0.03436 0.04253 0.05817 0.07934 0.09637 0.10481 0.11193 0.11712 0.12630 0.13324 0.13704 0.13944 0.14730 0.14823 0.15559 0.16173 0.17060 0.17635 0.18023 0.18163 0.18827 0.19428 0.19710 0.20798 0.21372 0.21795 0.22513 0.23803 0.24348 0.24799 0.25637 0.26372 0.26823 0.27439 0.27880 0.29096 0.29666 0.30083 0.31078 0.31531 0.32444 0.33069 0.33809 0.34392 0.35840 0.36608 0.38526 0.39731 0.41963 0.43714 0.45083 0.46406 0.47431 0.47871 0.48958 0.49620 0.50804 0.51619 0.52214 0.52684 0.52836 0.54521 0.56196 0.57126 0.57889 0.59745 0.61379 0.63916 0.65984 0.67501 0.74537 0.88511 0.91622 0.92366 0.92493 0.95136 0.95493 0.96106 0.96430 0.97683 0.98573 0.99341 1.00505 1.01015 1.02924 1.04946 1.06069 1.07525 1.08298 1.11072 1.16130 1.17067 1.17938 1.19301 1.22875 1.23525 1.26710 1.27484 1.28002 1.28746 1.29217 1.34543 1.35127 1.35763 1.36911 1.38278 1.38437 1.38985 1.40745 1.40953 1.42200 1.43924 1.44395 1.46373 1.46554 1.48665 1.49174 1.52051 1.55426 1.56152 1.58518 1.60345 1.61135 1.62544 1.63150 1.64260 1.67697 1.73865 1.77332 1.78983 1.83282 1.85306 1.86649 1.88662 1.91697 1.96486 1.96606 1.97949 2.00818 2.01481 2.03615 2.04908 2.06748 2.09988 2.14536 2.19332 2.20869 2.23530 2.26915 2.28825 2.30992 2.38371 2.42285 2.48278 2.51321 2.55201 2.55999 2.56592 2.60572 2.61455 2.64353 2.68673 2.69553 2.75841 2.77032 2.79047 2.80765 3.09766 3.10550 3.10728 3.12505 3.13395 3.15902 3.18572 3.20417 3.20748 3.24589 3.25454 3.25795 3.27633 3.28224 3.29356 3.32880 3.48729 3.49983 3.52751 3.63653 3.66387 3.67208 3.75204 3.77894 3.79172 3.81031 3.82074 3.83062 3.83421 3.84145 3.85206 3.86063 3.86526 3.86873 3.87401 3.90269 3.91741 3.95133 4.01565 4.08390 4.20510 4.22705 4.35683 4.63868 4.64636 4.93259 4.94370 4.96987 5.02879 5.08082 5.10977 5.28609 5.31655 5.34856 5.37473 5.53253 5.57653 5.58181 5.60363 5.61319 5.70670 5.74231 5.79911 6.29908 6.30875 6.35124 6.39156 6.44451 6.44955 6.54333 6.54939 6.64165 14.53299 49.82684 49.83665 49.86009 49.86973 49.89364 49.93421 66.82418 66.83601 66.84628 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.948674 -0.420437 -0.453303 -0.457096 -0.785571 0.531923 0.375471 0.356728 0.338901 0.331599 -0.541309 0.407717 -0.725744 0.558834 0.596035 0.508221 -0.646082 0.336064 -0.629008 0.350442 -0.640656 0.329533 0.329062 1.00000 3.7524 0.9241 -0.3038 3.8764 50.4113 -40.7744 -60.7782 20.2897 18.6414 -6.7544 67.4584 -23.7273 -43.7311 20.2897 18.6414 -6.7544 150.5618 23.1835 -13.2240 7.0284 9.5115 -17.4506 -7.0716 -8.6504 1.1277 -7.7526 -423.5494 -443.5474 -202.5712 683.2042 254.6344 45.3345 -56.3427 62.9597 -0.6263 -280.5673 -409.4174 -129.1540 -1.7055 46.3344 12.2586 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-236 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF127 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0130443 RMSD=1.010e-09 Dipole=1.2074321,-0.7679365,0.5275255 Quadrupole=6.9071485,6.3743398,-13.2814882,-44.1761393,13.9198754,-10.4417668 PG=C01 [X(B1F3H13O6)] 0 0.4901673281 -0.1172280773 -0.5737363752 0 0.163114083 -1.4842024546 -0.4713154918 0 0.5018657817 0.4622817819 0.7194629459 0 1.8404980727 -0.0403618622 -1.0980297649 0 -0.4194643691 0.6271567475 -1.409830424 0 -1.8287835785 0.8497164482 -0.8388491509 0 3.2370849607 -2.7510606692 -0.8238816348 0 4.3316373596 -2.5124992336 2.3669164726 0 -3.9166761709 3.6194579615 -1.3131828797 0 -1.033922235 0.296848351 1.8247029297 0 3.5193288394 -1.9141882549 -0.4186910676 0 2.8643779845 -1.2121386171 -0.6825324591 0 -2.7263813851 0.9663428334 -0.3567380603 0 -2.9989304312 1.9446042811 -0.4006039351 0 3.5108092538 -2.0203972588 0.6469884882 0 -2.5412441835 0.7135794364 0.6120663623 0 -3.4807806926 3.4353084752 -0.4698335376 0 -2.7291586281 4.0425723893 -0.4361873013 0 3.5282445249 -2.0785243522 2.0454875167 0 2.7897886401 -2.6064137129 2.3818833 0 -1.9879454466 0.2352022298 2.006395326 0 -2.1628488535 0.8802882961 2.7044813243 0 -0.4751053838 0.2591715496 -2.3005176135 Gaussian 16 29-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:.4902,-.1172,-.5737;.1631,-1.4842,-.4713;.5019,.4623,.7195;1.8405,-.0404,-1.098;-.4195,.6272,-1.4098;-1.8288,.8497,-.8388;3.2371,-2.7511,-.8239;4.3316,-2.5125,2.3669;-3.9167,3.6195,-1.3132;-1.0339,.2968,1.8247;3.5193,-1.9142,-.4187;2.8644,-1.2121,-.6825;-2.7264,.9663,-.3567;-2.9989,1.9446,-.4006;3.5108,-2.0204,.647;-2.5412,.7136,.6121;-3.4808,3.4353,-.4698;-2.7292,4.0426,-.4362;3.5282,-2.0785,2.0455;2.7898,-2.6064,2.3819;-1.9879,.2352,2.0064;-2.1628,.8803,2.7045;-.4751,.2592,-2.3005; 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/ CONF127 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 46 649.0145754941 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) -0.0193186657 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.409281 0.000000 1.417157 2.306839 0.000000 1.450581 2.300231 2.312546 0.000000 1.442426 2.382865 2.325924 2.377021 0.000000 2.526420 3.090294 2.830259 3.784579 1.536793 0.000000 3.813817 3.343431 4.493207 3.061617 5.012588 6.215211 0.000000 5.398301 5.146799 5.121579 4.931845 6.833317 7.715712 3.381738 0.000000 5.824935 6.587927 5.798528 6.825366 4.603661 3.500822 9.591622 10.916900 0.000000 2.871728 3.142728 1.899360 4.113195 3.308907 2.834074 5.877606 6.080761 5.403363 0.000000 3.525468 3.384056 4.006006 2.605993 4.791126 6.034734 0.971698 2.962673 9.312117 5.536569 0.000000 2.616781 2.723134 3.217256 1.610599 3.833483 5.128494 1.589708 3.625317 8.350134 4.874425 0.995714 0.000000 3.401088 3.790446 3.440039 4.734908 2.558499 1.025531 7.042744 8.326840 3.061145 2.841008 6.878241 6.009036 0.000000 4.056468 4.664787 3.963257 5.276984 3.067222 1.661349 7.817693 9.014553 2.116647 3.395342 7.574847 6.665050 1.016466 0.000000 3.773129 3.570038 3.901626 3.123391 5.165956 6.241516 1.665008 1.968267 9.529836 5.235573 1.070993 1.684868 6.987892 7.693855 0.000000 3.359438 3.649317 3.055356 4.763667 2.932147 1.622125 6.888742 7.792534 3.747336 1.978932 6.685669 5.882612 1.018208 1.658433 6.641024 0.000000 5.329141 6.122055 5.110263 6.386777 4.259222 3.090397 9.139269 10.220442 0.967034 4.593685 8.810293 7.867976 2.584125 1.568175 8.938364 3.075881 0.000000 5.261836 6.237926 4.959186 6.163615 4.236476 3.341727 9.049852 10.034002 1.535690 4.692110 8.632896 7.678563 3.077257 2.115541 8.767558 3.495188 0.966870 0.000000 4.465079 4.244010 4.168094 4.109050 5.902909 6.752166 2.961479 0.968035 9.958640 5.148253 2.469668 2.938271 7.359501 8.048164 1.399815 6.832952 9.265831 9.098441 0.000000 4.496664 4.037266 4.173143 4.426688 5.927257 6.606751 3.240050 1.544779 9.868721 4.833233 2.975672 3.367523 7.119885 7.871675 1.968031 6.524915 9.162682 9.088967 0.968063 0.000000 3.594764 3.704384 2.811925 4.936636 3.779466 2.915197 6.650502 6.900505 5.117889 0.973125 6.389913 5.733251 2.581522 3.120543 6.096886 1.574528 4.312881 4.583849 5.981907 5.571581 0.000000 4.333618 4.592015 3.348990 5.597631 4.475603 3.559175 7.402386 7.335074 5.169196 1.545603 7.060485 6.412731 3.113846 3.387234 6.696092 2.132880 4.282680 4.492722 6.448053 6.065458 0.966463 0.000000 2.013753 2.606273 3.180567 2.626350 0.965315 2.077899 5.002230 7.250647 4.910271 4.163069 4.921409 3.991839 3.057223 3.580510 5.456349 3.599800 4.740605 4.782322 6.354478 6.387174 4.564949 5.318297 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:.3157,-.6568,.0824;.8014,-.2638,1.3456;.1377,.4899,-.7312;1.3439,-1.4733,-.5342;-.931,-1.3793,.1487;-2.1673,-.5534,.5374;4.0143,-1.08,.9107;5.1123,1.7057,-.6609;-5.4647,-.9951,-.5526;-.9384,1.9205,-.0963;3.8319,-.889,-.0244;2.8772,-1.1111,-.1998;-2.9291,.0906,.7752;-3.6949,-.0498,.1217;3.9892,.1547,-.2061;-2.5403,1.0219,.6401;-4.9174,-.2513,-.8396;-4.6212,-.4845,-1.7299;4.1751,1.5047,-.5258;3.8834,2.0779,.1978;-1.6796,2.3171,.3937;-2.108,2.9224,-.226;-.8649,-2.1635,.7076; 1.5249279 0.3626147 0.3246187 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= 2.50D-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= 303 303 303 303 303 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.013044343238 -784.013044343 1 7.813913221602e+02 -3.145325134984e+03 9.309127703380e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT912.900S Thu Jun 29 23:27:04 2023 -24.65864 -24.65152 -24.64321 -19.20960 -19.18188 -19.16855 -19.15311 -19.14661 -19.13072 -6.86258 -1.20627 -1.16589 -1.15771 -1.10883 -1.08664 -1.05437 -1.03950 -1.03264 -1.01667 -0.60826 -0.60027 -0.58698 -0.58024 -0.57409 -0.56653 -0.55273 -0.55096 -0.53443 -0.50713 -0.50274 -0.45716 -0.44486 -0.43146 -0.42717 -0.42278 -0.41753 -0.41484 -0.40846 -0.39814 -0.39299 -0.37771 -0.36866 -0.36494 -0.35055 -0.34357 -0.33287 -0.00962 0.00613 0.02022 0.03436 0.04253 0.05817 0.07934 0.09637 0.10481 0.11193 0.11712 0.12630 0.13324 0.13704 0.13944 0.14730 0.14823 0.15559 0.16173 0.17060 0.17635 0.18023 0.18163 0.18827 0.19428 0.19710 0.20798 0.21372 0.21795 0.22513 0.23803 0.24348 0.24799 0.25637 0.26372 0.26823 0.27439 0.27880 0.29096 0.29666 0.30083 0.31078 0.31531 0.32444 0.33069 0.33809 0.34392 0.35840 0.36608 0.38526 0.39731 0.41963 0.43714 0.45083 0.46406 0.47431 0.47871 0.48958 0.49620 0.50804 0.51619 0.52214 0.52684 0.52836 0.54521 0.56196 0.57126 0.57889 0.59745 0.61379 0.63916 0.65984 0.67501 0.74537 0.88511 0.91622 0.92366 0.92493 0.95136 0.95493 0.96106 0.96430 0.97683 0.98573 0.99341 1.00505 1.01015 1.02924 1.04946 1.06069 1.07525 1.08298 1.11072 1.16130 1.17067 1.17938 1.19301 1.22875 1.23525 1.26710 1.27484 1.28002 1.28746 1.29217 1.34543 1.35127 1.35763 1.36911 1.38278 1.38437 1.38985 1.40745 1.40953 1.42200 1.43924 1.44395 1.46373 1.46554 1.48665 1.49174 1.52051 1.55426 1.56152 1.58518 1.60345 1.61135 1.62544 1.63150 1.64260 1.67697 1.73865 1.77332 1.78983 1.83282 1.85306 1.86649 1.88662 1.91697 1.96486 1.96606 1.97949 2.00818 2.01481 2.03615 2.04908 2.06748 2.09988 2.14536 2.19332 2.20869 2.23530 2.26915 2.28825 2.30992 2.38371 2.42285 2.48278 2.51321 2.55201 2.55999 2.56592 2.60572 2.61455 2.64353 2.68673 2.69553 2.75841 2.77032 2.79047 2.80765 3.09766 3.10550 3.10728 3.12505 3.13395 3.15902 3.18572 3.20417 3.20748 3.24589 3.25454 3.25795 3.27633 3.28224 3.29356 3.32880 3.48729 3.49983 3.52751 3.63653 3.66387 3.67208 3.75204 3.77894 3.79172 3.81031 3.82074 3.83062 3.83421 3.84145 3.85206 3.86063 3.86526 3.86873 3.87401 3.90269 3.91741 3.95133 4.01565 4.08390 4.20510 4.22705 4.35683 4.63868 4.64636 4.93259 4.94370 4.96987 5.02879 5.08082 5.10977 5.28609 5.31655 5.34856 5.37473 5.53253 5.57653 5.58181 5.60363 5.61319 5.70670 5.74231 5.79911 6.29908 6.30875 6.35124 6.39156 6.44451 6.44955 6.54333 6.54939 6.64165 14.53299 49.82684 49.83665 49.86009 49.86973 49.89364 49.93421 66.82418 66.83601 66.84628 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.948674 -0.420437 -0.453303 -0.457096 -0.785571 0.531923 0.375471 0.356728 0.338901 0.331599 -0.541309 0.407717 -0.725744 0.558834 0.596035 0.508221 -0.646082 0.336064 -0.629008 0.350442 -0.640656 0.329533 0.329062 1.00000 3.7524 0.9241 -0.3038 3.8764 50.4113 -40.7744 -60.7782 20.2897 18.6414 -6.7544 67.4584 -23.7273 -43.7311 20.2897 18.6414 -6.7544 150.5618 23.1835 -13.2240 7.0284 9.5115 -17.4506 -7.0716 -8.6504 1.1277 -7.7526 -423.5494 -443.5474 -202.5712 683.2042 254.6344 45.3345 -56.3427 62.9597 -0.6263 -280.5673 -409.4174 -129.1540 -1.7055 46.3344 12.2586 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-236 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF127 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0130443 RMSD=1.010e-09 Dipole=1.2074321,-0.7679365,0.5275255 Quadrupole=6.9071485,6.3743398,-13.2814882,-44.1761393,13.9198754,-10.4417668 PG=C01 [X(B1F3H13O6)] 0 0.4901673281 -0.1172280773 -0.5737363752 0 0.163114083 -1.4842024546 -0.4713154918 0 0.5018657817 0.4622817819 0.7194629459 0 1.8404980727 -0.0403618622 -1.0980297649 0 -0.4194643691 0.6271567475 -1.409830424 0 -1.8287835785 0.8497164482 -0.8388491509 0 3.2370849607 -2.7510606692 -0.8238816348 0 4.3316373596 -2.5124992336 2.3669164726 0 -3.9166761709 3.6194579615 -1.3131828797 0 -1.033922235 0.296848351 1.8247029297 0 3.5193288394 -1.9141882549 -0.4186910676 0 2.8643779845 -1.2121386171 -0.6825324591 0 -2.7263813851 0.9663428334 -0.3567380603 0 -2.9989304312 1.9446042811 -0.4006039351 0 3.5108092538 -2.0203972588 0.6469884882 0 -2.5412441835 0.7135794364 0.6120663623 0 -3.4807806926 3.4353084752 -0.4698335376 0 -2.7291586281 4.0425723893 -0.4361873013 0 3.5282445249 -2.0785243522 2.0454875167 0 2.7897886401 -2.6064137129 2.3818833 0 -1.9879454466 0.2352022298 2.006395326 0 -2.1628488535 0.8802882961 2.7044813243 0 -0.4751053838 0.2591715496 -2.3005176135 Gaussian 16 29-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:.4902,-.1172,-.5737;.1631,-1.4842,-.4713;.5019,.4623,.7195;1.8405,-.0404,-1.098;-.4195,.6272,-1.4098;-1.8288,.8497,-.8388;3.2371,-2.7511,-.8239;4.3316,-2.5125,2.3669;-3.9167,3.6195,-1.3132;-1.0339,.2968,1.8247;3.5193,-1.9142,-.4187;2.8644,-1.2121,-.6825;-2.7264,.9663,-.3567;-2.9989,1.9446,-.4006;3.5108,-2.0204,.647;-2.5412,.7136,.6121;-3.4808,3.4353,-.4698;-2.7292,4.0426,-.4362;3.5282,-2.0785,2.0455;2.7898,-2.6064,2.3819;-1.9879,.2352,2.0064;-2.1628,.8803,2.7045;-.4751,.2592,-2.3005; 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/ CONF127 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 46 649.0145754941 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) -0.0193186657 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.409281 0.000000 1.417157 2.306839 0.000000 1.450581 2.300231 2.312546 0.000000 1.442426 2.382865 2.325924 2.377021 0.000000 2.526420 3.090294 2.830259 3.784579 1.536793 0.000000 3.813817 3.343431 4.493207 3.061617 5.012588 6.215211 0.000000 5.398301 5.146799 5.121579 4.931845 6.833317 7.715712 3.381738 0.000000 5.824935 6.587927 5.798528 6.825366 4.603661 3.500822 9.591622 10.916900 0.000000 2.871728 3.142728 1.899360 4.113195 3.308907 2.834074 5.877606 6.080761 5.403363 0.000000 3.525468 3.384056 4.006006 2.605993 4.791126 6.034734 0.971698 2.962673 9.312117 5.536569 0.000000 2.616781 2.723134 3.217256 1.610599 3.833483 5.128494 1.589708 3.625317 8.350134 4.874425 0.995714 0.000000 3.401088 3.790446 3.440039 4.734908 2.558499 1.025531 7.042744 8.326840 3.061145 2.841008 6.878241 6.009036 0.000000 4.056468 4.664787 3.963257 5.276984 3.067222 1.661349 7.817693 9.014553 2.116647 3.395342 7.574847 6.665050 1.016466 0.000000 3.773129 3.570038 3.901626 3.123391 5.165956 6.241516 1.665008 1.968267 9.529836 5.235573 1.070993 1.684868 6.987892 7.693855 0.000000 3.359438 3.649317 3.055356 4.763667 2.932147 1.622125 6.888742 7.792534 3.747336 1.978932 6.685669 5.882612 1.018208 1.658433 6.641024 0.000000 5.329141 6.122055 5.110263 6.386777 4.259222 3.090397 9.139269 10.220442 0.967034 4.593685 8.810293 7.867976 2.584125 1.568175 8.938364 3.075881 0.000000 5.261836 6.237926 4.959186 6.163615 4.236476 3.341727 9.049852 10.034002 1.535690 4.692110 8.632896 7.678563 3.077257 2.115541 8.767558 3.495188 0.966870 0.000000 4.465079 4.244010 4.168094 4.109050 5.902909 6.752166 2.961479 0.968035 9.958640 5.148253 2.469668 2.938271 7.359501 8.048164 1.399815 6.832952 9.265831 9.098441 0.000000 4.496664 4.037266 4.173143 4.426688 5.927257 6.606751 3.240050 1.544779 9.868721 4.833233 2.975672 3.367523 7.119885 7.871675 1.968031 6.524915 9.162682 9.088967 0.968063 0.000000 3.594764 3.704384 2.811925 4.936636 3.779466 2.915197 6.650502 6.900505 5.117889 0.973125 6.389913 5.733251 2.581522 3.120543 6.096886 1.574528 4.312881 4.583849 5.981907 5.571581 0.000000 4.333618 4.592015 3.348990 5.597631 4.475603 3.559175 7.402386 7.335074 5.169196 1.545603 7.060485 6.412731 3.113846 3.387234 6.696092 2.132880 4.282680 4.492722 6.448053 6.065458 0.966463 0.000000 2.013753 2.606273 3.180567 2.626350 0.965315 2.077899 5.002230 7.250647 4.910271 4.163069 4.921409 3.991839 3.057223 3.580510 5.456349 3.599800 4.740605 4.782322 6.354478 6.387174 4.564949 5.318297 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:.3157,-.6568,.0824;.8014,-.2638,1.3456;.1377,.4899,-.7312;1.3439,-1.4733,-.5342;-.931,-1.3793,.1487;-2.1673,-.5534,.5374;4.0143,-1.08,.9107;5.1123,1.7057,-.6609;-5.4647,-.9951,-.5526;-.9384,1.9205,-.0963;3.8319,-.889,-.0244;2.8772,-1.1111,-.1998;-2.9291,.0906,.7752;-3.6949,-.0498,.1217;3.9892,.1547,-.2061;-2.5403,1.0219,.6401;-4.9174,-.2513,-.8396;-4.6212,-.4845,-1.7299;4.1751,1.5047,-.5258;3.8834,2.0779,.1978;-1.6796,2.3171,.3937;-2.108,2.9224,-.226;-.8649,-2.1635,.7076; 1.5249279 0.3626147 0.3246187 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= 7.07D-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= 553 553 553 553 553 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018024224014 -784.051420724216 -0.033396500202 -784.051572592836 -0.000151868620 -784.051725884391 -0.000153291555 -784.051733658645 -0.000007774255 -784.051734454031 -0.000000795385 -784.051734473227 -0.000000019196 -784.051734480605 -0.000000007378 -784.051734480634 -0.000000000029 -784.051734481 9 7.812809654145e+02 -3.145498210627e+03 9.311575125898e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1161.800S Thu Jun 29 23:29:30 2023 -24.65695 -24.64965 -24.64111 -19.20890 -19.18132 -19.16827 -19.15279 -19.14630 -19.12899 -6.85245 -1.20258 -1.16307 -1.15453 -1.10761 -1.08559 -1.05329 -1.03842 -1.03140 -1.01407 -0.60646 -0.59909 -0.58580 -0.57754 -0.57257 -0.56538 -0.55157 -0.54947 -0.53136 -0.50415 -0.49975 -0.45649 -0.44443 -0.43081 -0.42604 -0.42204 -0.41750 -0.41435 -0.40854 -0.39729 -0.39217 -0.37688 -0.36759 -0.36515 -0.35085 -0.34373 -0.33233 -0.01036 0.00574 0.01932 0.03380 0.04142 0.05662 0.07760 0.09451 0.10115 0.10949 0.11471 0.12154 0.13036 0.13419 0.13736 0.14454 0.14604 0.15323 0.15935 0.16489 0.16907 0.17536 0.17899 0.18560 0.19020 0.19164 0.20141 0.20626 0.21572 0.21959 0.23067 0.23810 0.24040 0.25033 0.25171 0.25395 0.26928 0.27393 0.28571 0.28878 0.29926 0.30029 0.31096 0.31484 0.31960 0.32675 0.33719 0.34541 0.35626 0.36693 0.38513 0.39616 0.40723 0.41806 0.42562 0.43935 0.44231 0.45671 0.46587 0.47061 0.48061 0.48328 0.49096 0.50202 0.50772 0.51039 0.52823 0.53244 0.53746 0.54489 0.55631 0.57991 0.59624 0.60221 0.60993 0.62077 0.62503 0.64128 0.64644 0.65590 0.66672 0.68020 0.68572 0.70778 0.71025 0.71476 0.74027 0.77077 0.77182 0.78193 0.80280 0.81213 0.81301 0.82628 0.82899 0.84661 0.84719 0.85941 0.86641 0.87539 0.88611 0.91084 0.92281 0.94073 0.95055 0.96207 0.97430 0.98148 0.98790 0.99268 1.00386 1.00945 1.01591 1.02150 1.03015 1.04018 1.05117 1.07043 1.08493 1.09177 1.09619 1.09994 1.10990 1.12145 1.13230 1.14629 1.15861 1.16466 1.17854 1.18794 1.19330 1.20669 1.20740 1.22202 1.23665 1.24204 1.26048 1.27124 1.27332 1.28121 1.28290 1.28954 1.30020 1.31864 1.32031 1.33879 1.34783 1.36400 1.37053 1.39066 1.39356 1.39789 1.41391 1.42392 1.42542 1.43729 1.44514 1.47479 1.48053 1.48353 1.50323 1.50958 1.52429 1.52505 1.54457 1.54797 1.55414 1.56313 1.58659 1.59454 1.60538 1.60867 1.63125 1.63893 1.65784 1.67447 1.68530 1.70196 1.71774 1.73898 1.75007 1.77185 1.77992 1.78333 1.81192 1.82748 1.84022 1.91382 1.93417 1.94997 1.96479 1.99440 2.01361 2.05955 2.10687 2.17086 2.19527 2.22834 2.24121 2.25446 2.26325 2.29560 2.40752 2.48574 2.49377 2.56187 2.60572 2.64935 2.65985 2.67812 2.68841 2.69538 2.71164 2.73697 2.76215 2.78315 2.79238 2.82016 2.86107 2.89704 2.90672 2.92991 2.95653 2.99366 3.02342 3.09131 3.11028 3.14147 3.14817 3.16217 3.19398 3.19721 3.20191 3.23274 3.25177 3.27469 3.28195 3.30153 3.31544 3.33337 3.35097 3.35722 3.36560 3.38661 3.40483 3.41064 3.43274 3.44479 3.45959 3.46696 3.48998 3.50360 3.53547 3.56306 3.61639 3.65774 3.66409 3.72065 3.73990 3.75572 3.86820 3.87754 3.92178 3.97056 3.98051 3.99298 4.00595 4.01999 4.02715 4.03262 4.07383 4.09119 4.10653 4.11738 4.20044 4.20903 4.22179 4.23347 4.29510 4.31183 4.32433 4.36469 4.42182 4.45156 4.55298 4.57100 4.60060 4.63343 4.64681 4.65812 4.66184 4.68171 4.70833 4.71871 4.72228 4.73687 4.74636 4.76030 4.76818 4.77585 4.80210 4.83115 4.85266 4.88195 4.88319 4.89228 4.91277 4.94728 4.95074 4.99826 5.02105 5.02959 5.05691 5.06017 5.08985 5.09893 5.10454 5.11498 5.12386 5.13073 5.14177 5.15280 5.17523 5.20262 5.21154 5.21438 5.23832 5.25080 5.27411 5.27601 5.29231 5.31112 5.37758 5.38360 5.38799 5.39779 5.41423 5.42982 5.44419 5.46243 5.48016 5.50360 5.53627 5.57032 5.57440 5.58118 5.59336 5.60798 5.61388 5.63805 5.64396 5.65923 5.70428 5.71608 5.71685 5.74259 5.77721 5.80314 5.84550 5.88337 5.92304 5.95938 6.10261 6.40080 6.43452 6.46158 6.50685 6.54557 6.55211 6.64381 6.64938 6.65530 6.66015 6.67184 6.68147 6.70998 6.71567 6.75021 6.76208 6.78076 6.80935 6.84967 6.86604 6.89070 6.92443 6.93927 6.95599 6.96271 6.97727 6.99507 7.01030 7.01926 7.03899 7.07274 7.08932 7.13782 7.15462 7.21854 7.31613 7.34516 7.38336 7.40978 7.46916 7.64565 8.04047 8.06131 14.33990 14.36338 14.36720 14.37205 14.38176 14.38354 14.38633 14.39395 14.39785 14.40167 14.41340 14.42365 14.44366 14.44982 14.45377 14.47797 14.49282 14.53522 14.63386 14.64095 14.67116 14.67443 14.79617 14.86322 14.88728 14.94297 14.97196 15.02600 15.04905 15.05380 16.00501 19.33541 19.34418 19.34818 19.36733 19.37425 19.39925 19.41180 19.41847 19.45568 19.46815 19.52599 19.54425 19.56869 19.61604 19.64747 49.92551 49.95687 49.98647 50.01748 50.03040 50.16155 66.97867 67.05047 67.06652 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 1.279498 -0.472218 -0.504904 -0.486794 -1.047499 0.681553 0.322037 0.318749 0.309993 0.381525 -0.584801 0.463510 -0.902946 0.645974 0.720790 0.597606 -0.633203 0.306320 -0.612227 0.311647 -0.693864 0.292795 0.306462 1.00000 3.7146 0.9789 -0.3206 3.8547 50.6325 -40.5398 -60.2205 19.4058 17.6378 -6.4979 67.3418 -23.8306 -43.5113 19.4058 17.6378 -6.4979 147.5963 22.9216 -12.8777 7.1133 10.1471 -17.7123 -6.8193 -8.1980 1.4140 -7.8878 -414.5011 -443.2221 -201.4054 660.1453 240.1837 41.6941 -53.9144 60.4719 -0.4911 -281.2096 -407.1675 -127.9168 -4.0360 43.9320 11.5400 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-236 LAMSABHI 29-Jun-2023 0 Single Point basicity/ CONF127 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0517345 RMSD=6.615e-09 Dipole=1.1936411,-0.7578999,0.5484544 Quadrupole=7.8037838,5.720719,-13.5245029,-43.7099691,13.5541627,-10.2206378 PG=C01 [X(B1F3H13O6)] 0 0.4901673281 -0.1172280773 -0.5737363752 0 0.163114083 -1.4842024546 -0.4713154918 0 0.5018657817 0.4622817819 0.7194629459 0 1.8404980727 -0.0403618622 -1.0980297649 0 -0.4194643691 0.6271567475 -1.409830424 0 -1.8287835785 0.8497164482 -0.8388491509 0 3.2370849607 -2.7510606692 -0.8238816348 0 4.3316373596 -2.5124992336 2.3669164726 0 -3.9166761709 3.6194579615 -1.3131828797 0 -1.033922235 0.296848351 1.8247029297 0 3.5193288394 -1.9141882549 -0.4186910676 0 2.8643779845 -1.2121386171 -0.6825324591 0 -2.7263813851 0.9663428334 -0.3567380603 0 -2.9989304312 1.9446042811 -0.4006039351 0 3.5108092538 -2.0203972588 0.6469884882 0 -2.5412441835 0.7135794364 0.6120663623 0 -3.4807806926 3.4353084752 -0.4698335376 0 -2.7291586281 4.0425723893 -0.4361873013 0 3.5282445249 -2.0785243522 2.0454875167 0 2.7897886401 -2.6064137129 2.3818833 0 -1.9879454466 0.2352022298 2.006395326 0 -2.1628488535 0.8802882961 2.7044813243 0 -0.4751053838 0.2591715496 -2.3005176135