Gaussian 16 GINC-ESTREMERA LAMSABHI Optimization basicity/ CONF15 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1179,-.8,-.2853;-1.0256,-1.5125,.0617;-.2519,.4279,-.9009;.8521,-.5007,.8724;.9116,-1.533,-1.2713;-1.5385,1.2689,-.1831;2.1091,-.9877,-1.6975;3.1317,.4711,.7218;-.8263,2.1454,2.9599;-3.8991,-.7908,.0904;3.0478,-.5563,-1.9809;2.8799,.1138,-2.6606;-2.2469,1.6258,.4016;-1.8772,1.5313,1.3691;3.4198,-.0698,-1.1397;-3.0706,.9984,.2921;-1.2901,1.3375,2.7075;-.5917,.679,2.6002;3.8707,.5591,.1062;4.5712,.0133,.4845;-4.23,.1155,.12;-4.5993,.2692,-.7586;1.0672,-2.4512,-1.0174; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141327/Gau-26811.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141327/" 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/ CONF15 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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3912 1.4225 1.4032 1.4626 1.6964 1.3832 0.9653 0.9855 1.0712 0.9658 0.9652 0.9653 0.9691 1.0405 1.04 1.0411 1.4743 1.4667 1.4675 0.9658 0.9652 0.9654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.6511 109.4801 110.9471 107.9936 106.38 112.2812 116.236 118.6825 112.7601 108.4522 108.1893 106.7256 107.7969 105.2794 106.7446 108.9279 108.5831 104.6169 106.0616 105.4936 104.7174 108.277 107.3148 104.6403 108.2506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 8 1 1 1 10 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.6046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.4567 176.3899 176.1578 179.8581 167.5019 179.35 179.7572 177.9622 180.7337 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 4 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 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 42.4137 -76.8148 162.4558 -177.9393 -49.5665 62.8618 -168.7654 -55.0686 73.3042 46.8539 -65.6295 -81.6806 33.783 148.7946 -95.7418 -6.5961 104.2992 108.9797 -140.125 92.359 -19.0948 -154.3557 94.1905 41.1738 -71.1326 -72.0869 175.6067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 667.9809304150 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= 1.81D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 33 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00232 0.00294 0.00477 0.00720 0.00959 0.01185 0.02077 0.02558 0.03221 0.03381 0.03461 0.03879 0.04201 0.04239 0.04561 0.04649 0.05096 0.05725 0.05952 0.06108 0.06841 0.06902 0.07122 0.07724 0.09090 0.10116 0.10365 0.11208 0.11938 0.12420 0.12744 0.13038 0.13605 0.14346 0.15193 0.15967 0.16191 0.16372 0.16825 0.17456 0.22539 0.25569 0.29558 0.35081 0.38271 0.40121 0.40349 0.41157 0.41693 0.48148 0.49016 0.53592 0.54120 0.54253 0.54331 0.54379 0.54527 0.54591 0.58642 0.63006 0.80591 0.94923 -7.76090389e-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 2.67118 2.68463 2.72010 2.73328 3.42968 2.72729 1.82575 1.85610 1.99173 1.83768 1.82749 1.83872 1.83440 1.95440 1.95840 1.95865 2.84854 2.85500 2.84526 1.83903 1.82709 1.82725 1.91864 1.87804 1.95409 1.88107 1.88020 1.95064 2.05007 2.00200 1.96491 1.92958 1.90253 1.83588 1.89883 1.82622 1.82791 1.86611 1.94876 1.84207 1.75516 1.77825 1.84554 1.95004 1.75989 1.84611 1.94913 2.82009 3.03102 2.99687 2.97015 2.99116 2.81451 3.13777 3.17460 3.09850 3.10563 0.93524 -1.10690 3.06882 3.10670 -0.94970 0.99517 -3.06123 -1.06805 1.15874 0.95045 -0.92520 -1.56615 0.44902 2.50045 -1.76757 0.13010 2.06683 2.13441 -2.21203 1.41751 -0.51145 -2.96966 1.38457 0.52351 -1.41224 -1.36983 2.97760 0.00008 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00003 0.00010 -0.00016 0.00021 0.00013 0.00002 -0.00001 -0.00007 -0.00000 -0.00003 -0.00001 0.00000 0.00005 0.00004 0.00002 -0.00032 -0.00034 -0.00034 -0.00003 -0.00002 -0.00002 -0.00004 -0.00005 0.00006 -0.00004 0.00008 -0.00001 -0.00024 -0.00009 -0.00004 -0.00025 -0.00010 0.00004 -0.00003 -0.00006 -0.00003 -0.00004 0.00003 0.00005 0.00019 -0.00045 0.00003 0.00018 0.00003 -0.00000 0.00035 0.00007 0.00014 0.00004 -0.00001 -0.00002 0.00034 0.00002 -0.00011 0.00004 -0.00007 0.00014 0.00025 0.00024 0.00062 0.00016 0.00058 0.00011 0.00059 0.00012 -0.00001 0.00001 -0.00039 -0.00042 -0.00010 -0.00013 0.00019 0.00005 0.00009 -0.00005 0.00007 -0.00008 0.00003 -0.00013 0.00009 -0.00003 0.00018 0.00006 0.00017 -0.00005 -0.00007 0.00002 0.00018 0.00017 -0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00006 0.00005 0.00004 -0.00006 -0.00014 -0.00007 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00008 0.00002 -0.00001 0.00006 0.00012 0.00008 0.00010 -0.00003 -0.00001 -0.00002 -0.00000 0.00004 -0.00001 0.00003 0.00001 -0.00002 -0.00008 0.00016 -0.00002 -0.00008 0.00001 0.00003 -0.00003 -0.00003 -0.00010 0.00004 0.00002 0.00007 -0.00025 0.00012 0.00006 -0.00007 0.00006 -0.00009 -0.00010 -0.00018 -0.00003 0.00009 -0.00001 0.00011 -0.00006 0.00006 0.00014 0.00013 -0.00009 -0.00015 -0.00027 -0.00034 -0.00012 -0.00009 -0.00013 -0.00010 -0.00000 0.00005 0.00002 0.00007 0.00006 0.00003 -0.00001 -0.00004 0.00013 -0.00008 0.00003 -0.00015 0.00039 0.00030 0.00000 -0.00003 -0.00011 0.00000 -0.00001 -0.00000 0.00001 0.00011 0.00009 0.00006 -0.00039 -0.00047 -0.00040 -0.00002 -0.00001 -0.00001 -0.00001 -0.00007 -0.00002 -0.00002 0.00007 0.00004 -0.00012 -0.00001 0.00006 -0.00028 -0.00011 0.00002 -0.00004 -0.00002 -0.00004 -0.00001 0.00004 0.00003 0.00012 -0.00029 0.00002 0.00010 0.00004 0.00002 0.00032 0.00004 0.00004 0.00008 0.00001 0.00005 0.00008 0.00014 -0.00005 -0.00003 -0.00001 0.00005 0.00014 0.00006 0.00059 0.00024 0.00057 0.00022 0.00052 0.00018 0.00013 0.00014 -0.00047 -0.00057 -0.00037 -0.00047 0.00007 -0.00004 -0.00004 -0.00015 0.00007 -0.00003 0.00005 -0.00006 0.00015 -0.00000 0.00017 0.00002 2.67131 2.68455 2.72013 2.73313 3.43008 2.72758 1.82576 1.85607 1.99162 1.83768 1.82747 1.83871 1.83441 1.95451 1.95849 1.95871 2.84815 2.85452 2.84485 1.83902 1.82708 1.82724 1.91863 1.87798 1.95407 1.88105 1.88027 1.95068 2.04995 2.00199 1.96497 1.92931 1.90243 1.83590 1.89879 1.82620 1.82787 1.86610 1.94880 1.84210 1.75528 1.77796 1.84556 1.95014 1.75993 1.84613 1.94945 2.82013 3.03107 2.99694 2.97015 2.99121 2.81459 3.13791 3.17455 3.09847 3.10562 0.93529 -1.10676 3.06889 3.10729 -0.94945 0.99574 -3.06101 -1.06753 1.15891 0.95058 -0.92506 -1.56662 0.44844 2.50008 -1.76804 0.13016 2.06679 2.13437 -2.21218 1.41758 -0.51149 -2.96961 1.38451 0.52366 -1.41224 -1.36966 2.97762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000012 0.001303 0.000510 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.771806e-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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4135 1.4206 1.4394 1.4464 1.8149 1.4432 0.9661 0.9822 1.054 0.9725 0.9671 0.973 0.9707 1.0342 1.0363 1.0365 1.5074 1.5108 1.5056 0.9732 0.9669 0.9669 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.9299 107.6038 111.9613 107.7773 107.7275 111.7634 117.4606 114.7059 112.5809 110.5571 109.007 105.1879 108.7948 104.6346 104.7315 106.9201 111.6558 105.5429 100.5632 101.8862 105.7418 111.7288 100.8345 105.7741 111.6767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 10 8 1 1 1 10 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 161.5792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.6647 171.7077 170.1768 171.3809 161.2593 179.7808 181.8914 177.5308 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 4 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 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 53.5854 -63.4207 175.8306 178.001 -54.4136 57.0191 -175.3955 -61.1946 66.3908 54.4569 -53.0103 -89.7337 25.7267 143.2651 -101.2745 7.4539 118.4209 122.2929 -126.7402 81.2172 -29.3042 -170.1487 79.3298 29.995 -80.9151 -78.4856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0203137736 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:.1179,-.8,-.2853;-1.0256,-1.5125,.0617;-.2519,.4279,-.9009;.8521,-.5007,.8724;.9116,-1.533,-1.2713;-1.5385,1.2689,-.1831;2.1091,-.9877,-1.6975;3.1317,.4711,.7218;-.8263,2.1454,2.9599;-3.8991,-.7908,.0904;3.0478,-.5563,-1.9809;2.8799,.1138,-2.6606;-2.2469,1.6258,.4016;-1.8772,1.5313,1.3691;3.4198,-.0698,-1.1397;-3.0706,.9984,.2921;-1.2901,1.3375,2.7075;-.5918,.679,2.6002;3.8707,.5591,.1062;4.5712,.0133,.4845;-4.23,.1155,.12;-4.5993,.2692,-.7586;1.0672,-2.4512,-1.0174; 0.000000 1.391231 0.000000 1.422472 2.299995 0.000000 1.403209 2.281785 2.285958 0.000000 1.462630 2.351543 2.310015 2.380044 0.000000 2.652276 2.838849 1.696372 3.156019 3.877855 0.000000 2.448378 3.632723 2.865880 2.902051 1.383204 4.548726 0.000000 3.422434 4.653295 3.752859 2.482679 3.594125 4.823497 3.004452 0.000000 4.483092 4.671063 4.264355 3.765109 5.869687 3.339706 6.334354 4.845405 0.000000 4.034530 2.962891 3.971071 4.823852 5.054439 3.144792 6.271689 7.171006 5.128114 0.000000 3.393917 4.656061 3.608791 3.600750 2.453809 5.253316 1.071235 2.892519 6.835059 7.252895 0.000000 3.755734 5.030737 3.606064 4.119647 2.918326 5.195596 1.653743 3.410455 7.032214 7.371617 0.969117 0.000000 3.456700 3.384620 2.666715 3.787798 4.769977 0.985475 5.496546 5.510516 2.972017 2.943844 6.202573 6.160160 0.000000 3.486087 3.420391 3.001981 3.438735 4.913163 1.610285 5.625019 5.160692 2.003016 3.333959 6.311609 6.393593 1.040031 0.000000 3.487971 4.825589 3.713022 3.290519 2.906859 5.224162 1.694607 1.959746 6.304163 7.456503 1.040484 1.624250 6.112501 6.075885 0.000000 3.705955 3.246465 3.113400 4.239268 4.970881 1.626741 5.893431 6.239484 3.670090 1.982018 6.709540 6.701404 1.041121 1.693538 6.731730 0.000000 3.938069 3.897740 3.863342 3.366797 5.377520 2.902088 6.030377 4.924023 0.965152 4.264521 6.662157 6.906685 2.513138 1.474323 6.242151 3.019861 0.000000 3.319192 3.381456 3.526411 2.541931 4.705405 2.998472 5.342536 4.175622 1.527994 4.404290 5.979797 6.328268 2.910248 1.973402 5.535333 3.402027 0.965807 0.000000 4.010499 5.316659 4.245911 3.289712 3.876976 5.463247 2.957903 0.965798 5.720252 7.886215 2.505398 2.972378 6.216986 5.964826 1.466651 6.957668 5.831498 5.113491 0.000000 4.591989 5.816442 5.035288 3.774483 4.343618 6.273032 3.438770 1.529080 6.309225 8.517538 2.953490 3.572389 7.006747 6.683541 1.992649 7.707450 6.407046 5.619231 0.965225 0.000000 4.461702 3.594730 4.118821 5.174334 5.575750 2.943906 6.686186 7.394848 4.875562 0.965279 7.604702 7.634282 2.508543 3.016705 7.755064 1.467467 4.102693 4.439127 8.112883 8.809395 0.000000 4.859949 4.076612 4.352558 5.742003 5.820683 3.270955 6.889427 7.874056 5.619869 1.527978 7.788027 7.718792 2.952947 3.678284 8.035304 1.993155 4.909825 5.244964 8.518976 9.257934 0.965354 0.000000 2.040437 2.534800 3.169038 2.724335 0.965254 4.617868 1.920977 3.978274 6.366476 5.352357 2.905529 3.544777 5.442283 5.497737 3.349811 5.543947 5.812519 5.063245 4.264275 4.539585 5.995131 6.290971 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:-.3297,-.628,-.4426;.7379,-1.1286,-1.181;.0553,-.4866,.9194;-.6802,.641,-.928;-1.4579,-1.5587,-.4579;1.6001,.156,1.1992;-2.624,-1.199,.1934;-2.7381,1.7847,-.14;1.8787,3.2509,-.0245;3.596,-1.5549,-.5267;-3.5241,-.8765,.6765;-3.436,-1.0481,1.6262;2.4835,.5905,1.1543;2.3686,1.376,.4824;-3.5827,.1537,.5435;3.1408,-.1076,.7485;2.1277,2.4487,-.4999;1.331,2.1946,-.9831;-3.5886,1.5959,.2768;-4.2431,1.7741,-.4099;4.0615,-1.1036,.1884;4.2084,-1.7874,.8538;-1.6844,-1.8565,-1.3477; 1.2725990 0.4525833 0.3894027 -24.65655 -24.64458 -24.64399 -19.18625 -19.18551 -19.15994 -19.15963 -19.15925 -19.13618 -6.85873 -1.20838 -1.16560 -1.15805 -1.09149 -1.09010 -1.05056 -1.04733 -1.04313 -1.02124 -0.59673 -0.58680 -0.58400 -0.58176 -0.57135 -0.55949 -0.55898 -0.55839 -0.53478 -0.50849 -0.50542 -0.45747 -0.45172 -0.43026 -0.42887 -0.42261 -0.42070 -0.41225 -0.40554 -0.39629 -0.39390 -0.37492 -0.36862 -0.35963 -0.35538 -0.35112 -0.33570 -0.01137 0.00776 0.01712 0.02868 0.04870 0.07356 0.08181 0.09150 0.10257 0.11358 0.12009 0.12780 0.13027 0.13606 0.14506 0.14900 0.15359 0.15662 0.16562 0.16788 0.17181 0.18507 0.18589 0.19086 0.19388 0.20237 0.20900 0.21636 0.22169 0.22809 0.23570 0.25392 0.25698 0.26329 0.27339 0.27647 0.28383 0.28631 0.29007 0.29511 0.31058 0.31938 0.32900 0.33780 0.33935 0.34479 0.35305 0.36661 0.36899 0.40356 0.41284 0.43451 0.44428 0.45431 0.47825 0.48096 0.48948 0.49360 0.50055 0.50317 0.52203 0.52362 0.53371 0.54349 0.55834 0.56776 0.58292 0.58815 0.60831 0.61978 0.64598 0.65702 0.66778 0.74882 0.87832 0.91905 0.91947 0.92608 0.93106 0.94889 0.96539 0.97211 0.98629 0.99395 1.00173 1.00583 1.02319 1.02580 1.03014 1.04564 1.06895 1.08163 1.09500 1.15134 1.16451 1.17374 1.20985 1.23059 1.24493 1.25236 1.28400 1.29246 1.30123 1.30871 1.32718 1.33688 1.36009 1.37608 1.39811 1.41348 1.42069 1.42493 1.43938 1.44032 1.45729 1.46030 1.48742 1.49842 1.50876 1.52372 1.54817 1.57043 1.60151 1.61282 1.63220 1.64122 1.64885 1.66682 1.67548 1.68775 1.70480 1.73330 1.80720 1.82752 1.85428 1.87047 1.90926 1.94740 1.95526 1.97066 1.98392 1.99551 2.01118 2.02094 2.02966 2.07120 2.08020 2.15002 2.18654 2.23358 2.24823 2.30167 2.30595 2.34513 2.34963 2.39637 2.47760 2.57157 2.57385 2.58897 2.59071 2.60170 2.62991 2.65200 2.67286 2.74911 2.76545 2.79003 2.82774 2.84347 3.10962 3.11211 3.12651 3.13273 3.16235 3.16348 3.17732 3.19566 3.24409 3.25955 3.27419 3.27739 3.28246 3.28688 3.29884 3.30540 3.47004 3.48155 3.49659 3.64027 3.67591 3.68198 3.77230 3.79110 3.80223 3.81286 3.82793 3.83148 3.83690 3.84049 3.85095 3.86629 3.87562 3.88085 3.89121 3.90923 3.91914 3.95942 3.98280 4.09801 4.23542 4.25876 4.37915 4.65051 4.66242 4.93655 4.94411 4.95875 5.01118 5.10258 5.13218 5.25090 5.32986 5.35658 5.38778 5.52520 5.57885 5.58395 5.58784 5.68803 5.69913 5.79688 5.84636 6.29960 6.30452 6.36546 6.41974 6.43061 6.47384 6.54933 6.58341 6.63131 14.56013 49.83798 49.84195 49.86647 49.88122 49.89558 49.93216 66.82556 66.84036 66.84755 1-A. -3.3816 1.6251 1.6246 4.0885 -9.7129 -36.7092 -54.4745 -9.1546 7.0860 -4.1271 23.9193 -3.0770 -20.8423 -9.1546 7.0860 -4.1271 -81.7643 38.2309 5.2222 25.3147 -31.5229 19.4665 -18.7829 -14.7107 -2.2706 11.0767 -1712.4497 -471.6584 -240.2761 -307.2805 115.9345 -10.2929 -1.4378 -20.5490 -12.5767 -306.1548 -322.8013 -134.8991 -92.1188 63.5822 7.3083 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:-.0956,-.8734,-.5435;-1.3475,-1.5077,-.3755;-.2767,.4081,-1.1294;.4745,-.6821,.7643;.7836,-1.6317,-1.4061;-1.4357,1.5438,-.3164;2.0642,-1.0144,-1.655;2.1477,.3452,.8363;-.0168,1.978,2.6748;-3.0778,-.8054,.0684;2.9907,-.5176,-1.7301;2.9677,.0806,-2.4942;-2.0521,1.8102,.4004;-1.5105,1.678,1.274;3.066,.0472,-.867;-2.7938,1.0863,.3928;-.6604,1.2899,2.4568;-.1427,.5608,2.0728;2.9472,.754,.463;3.668,.5146,1.0612;-3.6965,-.1186,.3719;-4.3702,-.0482,-.3181;.8987,-2.5438,-1.109; 0.000000 1.413528 0.000000 1.420646 2.320629 0.000000 1.439415 2.302318 2.310594 0.000000 1.446387 2.370508 2.315515 2.389106 0.000000 2.773099 3.053344 1.814910 3.125859 4.024458 0.000000 2.433078 3.677013 2.789215 2.913841 1.443219 4.537095 0.000000 2.901911 4.137439 3.121834 1.964672 3.285935 3.950383 2.839445 0.000000 4.300466 4.819272 4.123593 3.311703 5.506727 3.338986 5.659688 3.275760 0.000000 3.045110 1.919373 3.279222 3.621914 4.215121 2.891970 5.427134 5.405461 4.889829 0.000000 3.325579 4.651395 3.448731 3.546825 2.493469 5.083336 1.053977 2.835783 5.888596 6.335912 0.000000 3.754817 5.062872 3.534972 4.173158 2.980946 5.125720 1.649120 3.440227 6.263031 6.625669 0.970722 0.000000 3.452607 3.479514 2.730942 3.567555 4.811568 0.982205 5.398777 4.469222 3.056685 2.829121 5.948692 6.047144 0.000000 3.437320 3.591158 2.985206 3.125727 4.837382 1.597835 5.348552 3.917926 2.069614 3.174491 5.840049 6.066753 1.036338 0.000000 3.308705 4.705165 3.372387 3.147776 2.884197 4.775753 1.658808 1.957907 5.076949 6.272792 1.034225 1.630590 5.559586 5.309226 0.000000 3.463708 3.067685 3.018701 3.734537 4.839535 1.598985 5.675060 5.016346 3.703285 1.940224 6.367028 6.522298 1.036473 1.665383 6.083063 0.000000 3.741781 4.039923 3.712919 2.835760 5.054021 2.890678 5.444314 3.376931 0.967063 3.992328 5.841889 6.256043 2.536958 1.507381 5.145671 2.975369 0.000000 2.984036 3.424145 3.208695 1.907374 4.215231 2.889011 4.609634 2.611757 1.544878 3.807747 5.044149 5.546461 2.829079 1.938326 4.382023 3.182259 0.973175 0.000000 3.594388 4.925738 3.612331 2.875240 3.723709 4.521094 2.897056 0.972457 3.895511 6.235981 2.535440 3.033012 5.109963 4.624109 1.510799 5.750972 4.156562 3.489451 0.000000 4.320427 5.595490 4.513442 3.423220 4.360504 5.385561 3.505447 1.546171 4.280471 6.945039 3.052163 3.649705 5.902056 5.311836 2.073372 6.521348 4.613425 3.942957 0.966852 0.000000 3.791377 2.829495 3.771757 4.227162 5.051966 2.889387 6.172248 5.880908 4.820697 0.973006 7.021123 7.257095 2.534783 2.969855 6.877042 1.505645 3.943154 3.998008 6.701336 7.423728 0.000000 4.359393 3.357098 4.197953 5.004469 5.500281 3.338533 6.642467 6.630995 5.658184 1.547011 7.509774 7.654809 3.056720 3.700330 7.457035 2.068199 4.822160 4.894808 7.402524 8.175070 0.966941 0.000000 2.024516 2.580128 3.177375 2.674925 0.966148 4.773447 1.998889 3.700119 5.966738 4.496728 2.977878 3.617592 5.471994 5.413589 3.386604 5.391404 5.462921 4.565897 4.188442 4.661863 5.402850 5.883450 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:-.2511,-.9018,-.2578;.8811,-1.5963,-.7415;-.0369,-.5054,1.0895;-.4004,.2916,-1.0486;-1.443,-1.7204,-.2919;1.4666,.4435,1.4538;-2.6274,-1.0835,.2321;-1.8031,1.5408,-.4724;1.0155,3.2065,-.3659;2.7555,-1.3632,-.4004;-3.4473,-.5179,.5766;-3.541,-.6477,1.534;2.291,.9175,1.2079;1.9975,1.5918,.4777;-3.1908,.4679,.3975;2.8768,.202,.7399;1.456,2.402,-.6723;.7434,1.8166,-.983;-2.5989,1.8056,.0197;-3.1553,2.2768,-.6152;3.5351,-.8919,-.0584;3.9946,-1.5232,.5119;-1.6154,-2.0885,-1.1684; 1.1999227 0.5916279 0.4707051 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.77D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -1.33042684e+00 6.39355107e-01 6.39162033e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.005110070 -0.002944469 -0.005212983 -0.008081944 -0.004300477 0.002778940 -0.001656332 0.006501875 -0.004220624 0.004786636 0.002251323 0.007261431 0.000317243 -0.001896885 -0.001390789 -0.000252091 -0.000026092 -0.000073604 -0.000849524 0.000315528 0.001038758 -0.003696703 -0.000046234 0.002052653 0.000798664 0.002692569 0.001594445 0.000922945 -0.003054391 0.000910399 0.001119747 0.001358889 -0.000947973 0.000186798 0.000473184 -0.001206245 0.000781091 0.000169402 0.000254838 -0.001621755 -0.000029254 -0.002313836 -0.000553062 -0.001634472 -0.002135771 0.001998299 0.002105354 0.000468649 -0.000900885 0.000116131 0.001371443 0.002075301 -0.003392836 -0.000926386 0.001028085 0.001607802 0.000429446 0.002807865 -0.000634827 0.000941737 -0.001287223 -0.000141947 0.000623148 -0.002115463 0.001010682 -0.002172962 -0.000917761 -0.000500854 0.000875286 0.008081944 0.002470311 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018684599007 -784.018685225083 -0.000000626076 -784.018685217420 0.000000007663 -784.018685238059 -0.000000020639 -784.018685238121 -0.000000000061 -784.018685238147 -0.000000000026 -784.018685238 6 7.814119907319e+02 -3.238379046107e+03 9.760018890530e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11913.200S Wed Jun 28 12:46:36 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.994875 -0.431486 -0.455242 -0.461525 -0.824453 0.396045 0.579608 0.341990 0.337971 0.339279 -0.637183 0.361639 -0.675287 0.532471 0.537863 0.559604 -0.623347 0.344625 -0.618138 0.340263 -0.619669 0.338191 0.341907 1.00000 -24.65957 -24.65859 -24.65538 -19.19707 -19.19558 -19.15426 -19.15324 -19.15317 -19.14014 -6.87085 -1.21229 -1.17028 -1.16723 -1.09970 -1.09846 -1.04212 -1.04097 -1.03720 -1.02595 -0.59896 -0.59698 -0.58511 -0.58436 -0.57935 -0.56038 -0.55776 -0.55598 -0.53908 -0.51371 -0.50918 -0.45737 -0.45262 -0.43874 -0.43201 -0.42738 -0.41668 -0.41608 -0.40933 -0.40110 -0.39942 -0.38488 -0.37730 -0.35459 -0.35294 -0.34785 -0.34139 -0.01119 0.01307 0.01784 0.02917 0.05830 0.07398 0.08120 0.08917 0.10698 0.11376 0.12657 0.13227 0.13297 0.14018 0.14463 0.15053 0.15770 0.16254 0.16879 0.17532 0.17714 0.18596 0.18990 0.19546 0.20766 0.21449 0.21700 0.22130 0.22308 0.23924 0.24610 0.25248 0.25825 0.26526 0.26972 0.27823 0.28042 0.28380 0.28751 0.29561 0.30846 0.31962 0.32913 0.34217 0.34547 0.35484 0.36325 0.36602 0.39088 0.40610 0.42540 0.45570 0.46656 0.47768 0.48267 0.48387 0.49640 0.50418 0.50980 0.51521 0.51834 0.53139 0.53509 0.53821 0.55195 0.55864 0.58952 0.60556 0.62561 0.63261 0.65911 0.66788 0.67546 0.76677 0.88536 0.91759 0.92715 0.93668 0.94294 0.95680 0.97168 0.97303 0.98833 1.00094 1.01820 1.02485 1.03398 1.05021 1.05699 1.06404 1.07430 1.08912 1.09391 1.16665 1.18474 1.18707 1.21614 1.22041 1.23861 1.26445 1.28793 1.30265 1.30759 1.31343 1.32974 1.35874 1.36070 1.37416 1.39318 1.40409 1.41668 1.42183 1.42608 1.43930 1.44273 1.45183 1.47292 1.48812 1.50101 1.54734 1.55823 1.57419 1.59074 1.60514 1.62340 1.63538 1.64302 1.67253 1.70385 1.71667 1.72053 1.73369 1.79418 1.81849 1.83714 1.85928 1.92450 1.94477 1.98185 1.99085 2.00120 2.00941 2.03670 2.04765 2.09661 2.13872 2.16551 2.19735 2.20294 2.21608 2.26116 2.29268 2.33408 2.35834 2.38198 2.41548 2.42928 2.56508 2.59639 2.60398 2.62203 2.66008 2.66703 2.69420 2.71199 2.74670 2.76474 2.78507 2.80403 2.86779 3.10336 3.11315 3.12299 3.12378 3.13319 3.14235 3.15599 3.19829 3.21190 3.25698 3.26109 3.27590 3.28209 3.29140 3.31215 3.32126 3.45303 3.47468 3.50955 3.65456 3.67989 3.69034 3.76745 3.79034 3.79773 3.80416 3.81799 3.81973 3.82742 3.83796 3.84662 3.85497 3.86894 3.88259 3.89843 3.90261 3.91261 3.93896 3.95957 4.08229 4.20361 4.22522 4.35925 4.64088 4.66095 4.94516 4.95524 4.96089 5.01122 5.09603 5.15076 5.25277 5.33920 5.35020 5.38144 5.52088 5.59063 5.60640 5.61435 5.63042 5.65654 5.72101 5.76588 6.29740 6.33543 6.38667 6.43060 6.48558 6.50123 6.59518 6.60530 6.63826 14.53530 49.83140 49.83881 49.87114 49.87867 49.89750 49.94161 66.82025 66.83664 66.84427 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 1.068697 -0.477652 -0.458470 -0.503418 -0.771907 0.375973 0.552081 0.340307 0.339940 0.360588 -0.577902 0.368608 -0.560670 0.510464 0.521145 0.504614 -0.660463 0.356960 -0.650574 0.346410 -0.660348 0.343986 0.331632 1.00000 -2.06098429e+00 1.00789348e+00 7.72488297e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2385 2.5618 1.9635 6.1530 -19.9389 -41.6354 -55.2535 -8.4310 6.9865 -3.3177 19.0037 -2.6928 -16.3109 -8.4310 6.9865 -3.3177 -53.0625 39.3477 7.2132 -5.3727 -25.0642 42.2015 -25.9050 -9.6533 -11.8633 6.6885 -1261.0987 -563.0409 -229.8691 -203.2965 34.9493 -39.8726 -8.7658 -18.8175 -1.2295 -277.4343 -249.0163 -153.2874 -70.3567 61.1297 -1.1671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0186852 5.198E-9 2.329E-5 16.9660166,-9.5059743,-7.4600423,-2.3352492,2.6569076,4.2728185 C01 [X(B1F3H13O6)] 2.2078062 0.9056861 -0.4069005 0.000097454 0.000055155 -0.000014124 -0.000067219 -0.000044768 0.000011447 0.000014149 -0.000026509 0.000006237 -0.000016034 0.000004822 -0.000010494 -0.000041897 -0.000002893 0.000040678 -0.000006293 -0.000000707 -0.000014279 0.000039049 -0.000011061 0.000014191 -0.000002620 0.000000506 0.000010499 -0.000007064 0.000012938 -0.000004233 -0.000002177 0.000004686 -0.000007878 -0.000001711 -0.000036380 0.000013567 0.000011252 -0.000013583 0.000012313 0.000004859 0.000014789 -0.000040671 0.000007544 -0.000002886 0.000012807 0.000006835 0.000010663 0.000039537 -0.000006450 -0.000008886 -0.000013758 -0.000022008 0.000026476 -0.000016820 -0.000008017 0.000008587 -0.000009532 -0.000007789 -0.000008120 -0.000001501 -0.000001848 -0.000004313 0.000020617 0.000006230 0.000027301 -0.000030757 -0.000006293 -0.000000878 -0.000020814 0.000010048 -0.000004937 0.000002970 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:-.0956,-.8734,-.5435;-1.3475,-1.5077,-.3755;-.2767,.4081,-1.1294;.4745,-.6821,.7643;.7836,-1.6317,-1.4061;-1.4357,1.5438,-.3164;2.0642,-1.0144,-1.655;2.1477,.3452,.8363;-.0168,1.978,2.6748;-3.0778,-.8054,.0684;2.9907,-.5176,-1.7301;2.9677,.0806,-2.4942;-2.0521,1.8102,.4004;-1.5105,1.678,1.274;3.066,.0472,-.867;-2.7938,1.0863,.3928;-.6604,1.2899,2.4568;-.1427,.5608,2.0728;2.9472,.754,.463;3.668,.5146,1.0612;-3.6965,-.1186,.3719;-4.3702,-.0482,-.3181;.8987,-2.5438,-1.109; Gaussian 16 GINC-ESTREMERA LAMSABHI Optimization basicity/ CONF15 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:-.0956,-.8734,-.5435;-1.3475,-1.5077,-.3755;-.2767,.4081,-1.1294;.4745,-.6821,.7643;.7836,-1.6317,-1.4061;-1.4357,1.5438,-.3164;2.0642,-1.0144,-1.655;2.1477,.3452,.8363;-.0168,1.978,2.6748;-3.0778,-.8054,.0684;2.9907,-.5176,-1.7301;2.9677,.0806,-2.4942;-2.0521,1.8102,.4004;-1.5105,1.678,1.274;3.066,.0472,-.867;-2.7938,1.0863,.3928;-.6604,1.2899,2.4568;-.1427,.5608,2.0728;2.9472,.754,.463;3.668,.5146,1.0612;-3.6965,-.1186,.3719;-4.3702,-.0482,-.3181;.8987,-2.5438,-1.109; Optimization basicity/ CONF15 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/CONF15/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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4135 1.4206 1.4394 1.4464 1.8149 1.4432 0.9661 0.9822 1.054 0.9725 0.9671 0.973 0.9707 1.0342 1.0363 1.0365 1.5074 1.5108 1.5056 0.9732 0.9669 0.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.9299 107.6038 111.9613 107.7773 107.7275 111.7634 117.4606 114.7059 112.5809 110.5571 109.007 105.1879 108.7948 104.6346 104.7315 106.9201 111.6558 105.5429 100.5632 101.8862 105.7418 111.7288 100.8345 105.7741 111.6767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 10 8 1 1 1 10 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 161.5792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.6647 171.7077 170.1768 171.3809 161.2593 179.7808 181.8914 177.5308 177.9394 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 4 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 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 53.5854 -63.4207 175.8306 178.001 -54.4136 57.0191 -175.3955 -61.1946 66.3908 54.4569 -53.0103 -89.7337 25.7267 143.2651 -101.2745 7.4539 118.4209 122.2929 -126.7402 81.2172 -29.3042 -170.1487 79.3298 29.995 -80.9151 -78.4856 170.6042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00130 0.00160 0.00221 0.00240 0.00383 0.00631 0.00722 0.00764 0.00988 0.01182 0.01691 0.01953 0.02182 0.02250 0.02312 0.02584 0.02639 0.02677 0.02910 0.03144 0.03572 0.03894 0.04198 0.04469 0.04539 0.04562 0.04846 0.05136 0.05289 0.05678 0.06296 0.07012 0.07504 0.08112 0.08415 0.08574 0.08859 0.09236 0.09916 0.10315 0.13718 0.15530 0.18597 0.22638 0.26757 0.27863 0.30749 0.33218 0.34463 0.34949 0.38443 0.42263 0.45386 0.48449 0.49451 0.50040 0.50887 0.52117 0.52142 0.52248 0.52262 0.55533 0.81415 Angle between quadratic step and forces= 71.03 degrees. 1 2 0.00137238 0.00000099 0.00000052 0.00000002 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 2.67118 2.68463 2.72010 2.73328 3.42968 2.72729 1.82575 1.85610 1.99173 1.83768 1.82749 1.83872 1.83440 1.95440 1.95840 1.95865 2.84854 2.85500 2.84526 1.83903 1.82709 1.82725 1.91864 1.87804 1.95409 1.88107 1.88020 1.95064 2.05007 2.00200 1.96491 1.92958 1.90253 1.83588 1.89883 1.82622 1.82791 1.86611 1.94876 1.84207 1.75516 1.77825 1.84554 1.95004 1.75989 1.84611 1.94913 2.82009 3.03102 2.99687 2.97015 2.99116 2.81451 3.13777 3.17460 3.09850 3.10563 0.93524 -1.10690 3.06882 3.10670 -0.94970 0.99517 -3.06123 -1.06805 1.15874 0.95045 -0.92520 -1.56615 0.44902 2.50045 -1.76757 0.13010 2.06683 2.13441 -2.21203 1.41751 -0.51145 -2.96966 1.38457 0.52351 -1.41224 -1.36983 2.97760 0.00008 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 -0.00015 -0.00000 -0.00027 0.00082 0.00177 -0.00002 -0.00005 -0.00063 0.00002 0.00001 0.00002 0.00002 0.00047 0.00021 0.00011 -0.00072 -0.00164 -0.00051 0.00002 0.00002 -0.00000 -0.00002 -0.00018 -0.00008 -0.00004 0.00015 0.00017 0.00019 0.00012 0.00022 -0.00027 -0.00020 0.00002 0.00006 0.00003 -0.00006 0.00001 0.00044 0.00003 0.00002 0.00006 0.00004 -0.00015 0.00012 0.00007 0.00068 -0.00007 0.00002 0.00020 0.00022 -0.00002 -0.00049 0.00037 0.00002 -0.00003 0.00005 -0.00038 -0.00013 -0.00040 0.00194 0.00186 0.00192 0.00184 0.00177 0.00169 0.00026 0.00030 -0.00097 -0.00106 -0.00125 -0.00134 -0.00008 -0.00006 -0.00021 -0.00018 0.00000 -0.00021 0.00000 -0.00021 0.00048 0.00013 0.00047 0.00012 0.00049 -0.00015 -0.00000 -0.00027 0.00082 0.00177 -0.00002 -0.00005 -0.00063 0.00002 0.00001 0.00002 0.00002 0.00047 0.00021 0.00011 -0.00072 -0.00164 -0.00051 0.00002 0.00002 -0.00000 -0.00002 -0.00018 -0.00008 -0.00004 0.00015 0.00017 0.00019 0.00012 0.00022 -0.00027 -0.00020 0.00002 0.00006 0.00003 -0.00006 0.00001 0.00044 0.00003 0.00002 0.00006 0.00004 -0.00015 0.00012 0.00007 0.00068 -0.00007 0.00002 0.00020 0.00022 -0.00002 -0.00049 0.00037 0.00002 -0.00003 0.00005 -0.00038 -0.00013 -0.00040 0.00194 0.00186 0.00192 0.00184 0.00177 0.00169 0.00026 0.00030 -0.00097 -0.00106 -0.00125 -0.00134 -0.00008 -0.00006 -0.00021 -0.00018 0.00000 -0.00021 0.00000 -0.00021 0.00048 0.00013 0.00047 0.00012 2.67167 2.68448 2.72010 2.73300 3.43050 2.72906 1.82573 1.85605 1.99110 1.83770 1.82749 1.83873 1.83442 1.95487 1.95860 1.95876 2.84782 2.85336 2.84475 1.83905 1.82711 1.82725 1.91862 1.87786 1.95401 1.88103 1.88035 1.95081 2.05026 2.00212 1.96513 1.92931 1.90233 1.83590 1.89889 1.82625 1.82785 1.86612 1.94920 1.84210 1.75518 1.77831 1.84558 1.94989 1.76002 1.84618 1.94981 2.82001 3.03104 2.99707 2.97037 2.99114 2.81401 3.13814 3.17462 3.09847 3.10567 0.93486 -1.10703 3.06842 3.10864 -0.94784 0.99709 -3.05939 -1.06628 1.16042 0.95072 -0.92491 -1.56712 0.44796 2.49920 -1.76891 0.13001 2.06678 2.13420 -2.21222 1.41751 -0.51166 -2.96965 1.38436 0.52399 -1.41210 -1.36937 2.97772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000012 0.004013 0.001372 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.093997e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 696.9585541995 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) -0.0226986238 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.413528 0.000000 1.420646 2.320629 0.000000 1.439415 2.302318 2.310594 0.000000 1.446387 2.370508 2.315515 2.389106 0.000000 2.773099 3.053344 1.814910 3.125859 4.024458 0.000000 2.433078 3.677013 2.789215 2.913841 1.443219 4.537095 0.000000 2.901911 4.137439 3.121834 1.964672 3.285935 3.950383 2.839445 0.000000 4.300466 4.819272 4.123593 3.311703 5.506727 3.338986 5.659688 3.275760 0.000000 3.045110 1.919373 3.279222 3.621914 4.215121 2.891970 5.427134 5.405461 4.889829 0.000000 3.325579 4.651395 3.448731 3.546825 2.493469 5.083336 1.053977 2.835783 5.888596 6.335912 0.000000 3.754817 5.062872 3.534972 4.173158 2.980946 5.125720 1.649120 3.440227 6.263031 6.625669 0.970722 0.000000 3.452607 3.479514 2.730942 3.567555 4.811568 0.982205 5.398777 4.469222 3.056685 2.829121 5.948692 6.047144 0.000000 3.437320 3.591158 2.985206 3.125727 4.837382 1.597835 5.348552 3.917926 2.069614 3.174491 5.840049 6.066753 1.036338 0.000000 3.308705 4.705165 3.372387 3.147776 2.884197 4.775753 1.658808 1.957907 5.076949 6.272792 1.034225 1.630590 5.559586 5.309226 0.000000 3.463708 3.067685 3.018701 3.734537 4.839535 1.598985 5.675060 5.016346 3.703285 1.940224 6.367028 6.522298 1.036473 1.665383 6.083063 0.000000 3.741781 4.039923 3.712919 2.835760 5.054021 2.890678 5.444314 3.376931 0.967063 3.992328 5.841889 6.256043 2.536958 1.507381 5.145671 2.975369 0.000000 2.984036 3.424145 3.208695 1.907374 4.215231 2.889011 4.609634 2.611757 1.544878 3.807747 5.044149 5.546461 2.829079 1.938326 4.382023 3.182259 0.973175 0.000000 3.594388 4.925738 3.612331 2.875240 3.723709 4.521094 2.897056 0.972457 3.895511 6.235981 2.535440 3.033012 5.109963 4.624109 1.510799 5.750972 4.156562 3.489451 0.000000 4.320427 5.595490 4.513442 3.423220 4.360504 5.385561 3.505447 1.546171 4.280471 6.945039 3.052163 3.649705 5.902056 5.311836 2.073372 6.521348 4.613425 3.942957 0.966852 0.000000 3.791377 2.829495 3.771757 4.227162 5.051966 2.889387 6.172248 5.880908 4.820697 0.973006 7.021123 7.257095 2.534783 2.969855 6.877042 1.505645 3.943154 3.998008 6.701336 7.423728 0.000000 4.359393 3.357098 4.197953 5.004469 5.500281 3.338533 6.642467 6.630995 5.658184 1.547011 7.509774 7.654809 3.056720 3.700330 7.457035 2.068199 4.822160 4.894808 7.402524 8.175070 0.966941 0.000000 2.024516 2.580128 3.177375 2.674925 0.966148 4.773447 1.998889 3.700119 5.966738 4.496728 2.977878 3.617592 5.471994 5.413589 3.386604 5.391404 5.462921 4.565897 4.188442 4.661863 5.402850 5.883450 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:-.2511,-.9018,-.2578;.8811,-1.5963,-.7415;-.0369,-.5054,1.0895;-.4004,.2916,-1.0486;-1.443,-1.7204,-.2919;1.4666,.4435,1.4538;-2.6274,-1.0835,.2321;-1.8031,1.5408,-.4724;1.0155,3.2065,-.3659;2.7555,-1.3632,-.4004;-3.4473,-.5179,.5766;-3.541,-.6477,1.534;2.291,.9175,1.2079;1.9975,1.5918,.4777;-3.1908,.4679,.3975;2.8768,.202,.7399;1.456,2.402,-.6723;.7434,1.8166,-.983;-2.5989,1.8056,.0197;-3.1553,2.2768,-.6152;3.5351,-.8919,-.0584;3.9946,-1.5232,.5119;-1.6154,-2.0885,-1.1684; 1.1999227 0.5916279 0.4707051 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.77D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018685238139 -784.018685238 1 7.814119887989e+02 -3.238379032857e+03 9.760018777366e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.90D+01 9.38D-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= 1.84D+00 1.74D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.73D-02 1.61D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.84D-05 5.94D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.63D-08 2.70D-05. 43 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.01D-10 8.74D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.79D-14 3.75D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.33D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.246 -2.814 82.013 -1.353 -0.484 74.220 75.952 -2.686 77.339 -1.039 -0.153 72.338 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3499.200S Wed Jun 28 12:53:59 2023 -24.65958 -24.65859 -24.65538 -19.19707 -19.19558 -19.15426 -19.15324 -19.15317 -19.14014 -6.87085 -1.21229 -1.17028 -1.16723 -1.09970 -1.09846 -1.04212 -1.04097 -1.03720 -1.02595 -0.59896 -0.59698 -0.58511 -0.58436 -0.57935 -0.56038 -0.55776 -0.55598 -0.53908 -0.51371 -0.50918 -0.45737 -0.45262 -0.43874 -0.43201 -0.42738 -0.41668 -0.41608 -0.40933 -0.40110 -0.39942 -0.38488 -0.37730 -0.35459 -0.35294 -0.34785 -0.34139 -0.01119 0.01307 0.01784 0.02917 0.05830 0.07398 0.08120 0.08917 0.10698 0.11376 0.12657 0.13227 0.13297 0.14018 0.14463 0.15053 0.15770 0.16254 0.16879 0.17532 0.17714 0.18596 0.18990 0.19546 0.20766 0.21449 0.21700 0.22130 0.22308 0.23924 0.24610 0.25248 0.25825 0.26526 0.26972 0.27823 0.28042 0.28380 0.28751 0.29561 0.30846 0.31962 0.32913 0.34217 0.34547 0.35484 0.36325 0.36602 0.39088 0.40610 0.42540 0.45570 0.46656 0.47768 0.48267 0.48387 0.49640 0.50418 0.50980 0.51521 0.51834 0.53139 0.53509 0.53821 0.55195 0.55864 0.58952 0.60556 0.62561 0.63261 0.65911 0.66788 0.67546 0.76677 0.88536 0.91759 0.92715 0.93668 0.94294 0.95680 0.97168 0.97303 0.98833 1.00094 1.01820 1.02485 1.03398 1.05021 1.05699 1.06404 1.07430 1.08912 1.09391 1.16665 1.18474 1.18707 1.21614 1.22041 1.23861 1.26445 1.28793 1.30265 1.30759 1.31343 1.32974 1.35874 1.36070 1.37416 1.39318 1.40409 1.41668 1.42183 1.42608 1.43930 1.44273 1.45183 1.47292 1.48812 1.50101 1.54734 1.55823 1.57419 1.59074 1.60514 1.62340 1.63538 1.64302 1.67253 1.70385 1.71667 1.72053 1.73369 1.79418 1.81849 1.83714 1.85928 1.92450 1.94477 1.98185 1.99085 2.00120 2.00941 2.03670 2.04765 2.09661 2.13872 2.16551 2.19735 2.20294 2.21608 2.26116 2.29268 2.33408 2.35834 2.38198 2.41548 2.42928 2.56508 2.59639 2.60398 2.62203 2.66008 2.66703 2.69420 2.71199 2.74670 2.76474 2.78507 2.80403 2.86779 3.10336 3.11315 3.12299 3.12378 3.13319 3.14235 3.15599 3.19829 3.21190 3.25698 3.26109 3.27590 3.28209 3.29140 3.31215 3.32126 3.45303 3.47468 3.50955 3.65456 3.67989 3.69034 3.76745 3.79034 3.79773 3.80416 3.81799 3.81973 3.82742 3.83796 3.84662 3.85497 3.86894 3.88259 3.89843 3.90261 3.91261 3.93896 3.95957 4.08229 4.20361 4.22522 4.35925 4.64088 4.66095 4.94516 4.95524 4.96089 5.01122 5.09603 5.15076 5.25277 5.33920 5.35020 5.38144 5.52088 5.59063 5.60640 5.61435 5.63042 5.65654 5.72101 5.76588 6.29740 6.33543 6.38667 6.43060 6.48558 6.50123 6.59518 6.60530 6.63826 14.53530 49.83140 49.83881 49.87114 49.87867 49.89750 49.94161 66.82025 66.83664 66.84427 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 1.068697 -0.477652 -0.458470 -0.503418 -0.771907 0.375973 0.552081 0.340307 0.339940 0.360588 -0.577902 0.368608 -0.560670 0.510464 0.521145 0.504614 -0.660463 0.356960 -0.650574 0.346410 -0.660348 0.343986 0.331632 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.068697 -0.477652 -0.458470 -0.503418 -0.440275 0.863931 0.830380 0.036437 0.036143 0.044226 1.00000 -2.06098437e+00 1.00789342e+00 7.72487959e-01 8.02456291e+01 -2.81377822e+00 8.20132141e+01 -1.35324128e+00 -4.83524377e-01 7.42195980e+01 -17.4844 -0.0012 -0.0010 -0.0008 1.8563 22.6725 28.5206 41.7268 53.8679 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 -784.0186852 1.623E-9 2.328E-5 0.1723817 0.1906517 -783.8280335 -783.8270894 -783.892873 16.9660169,-9.5059734,-7.4600435,-2.3352486,2.6569078,4.272819 C01 [X(B1F3H13O6)] 2.2078063 0.9056858 -0.4069003 2.4260589 -0.0278029 -0.0641549 -0.1180681 2.2566004 0.1222744 -0.0617036 0.128701 2.3228354 -1.3869604 -0.2191083 0.1322396 -0.2210938 -0.7347441 0.006751 0.1465141 0.0122417 -0.6077763 -0.7040045 0.1810876 0.0290253 0.2293635 -1.2289569 0.1602698 0.013299 0.1791601 -0.7230427 -0.8295566 -0.06579 -0.209363 -0.0537881 -0.7152456 -0.2159891 -0.2146262 -0.2408654 -1.2993929 -1.5194811 -0.0106577 0.2929839 0.0104645 -1.0598245 -0.2366805 0.327831 -0.2401317 -0.9954212 0.5760691 -0.1674237 -0.163499 -0.1293549 0.5483018 0.055778 -0.1962709 0.1078927 0.5711171 1.5198917 0.5950967 -0.2217843 0.6503423 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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:-.0956,-.8734,-.5435;-1.3475,-1.5077,-.3755;-.2767,.4081,-1.1294;.4745,-.6821,.7643;.7836,-1.6317,-1.4061;-1.4357,1.5438,-.3164;2.0642,-1.0144,-1.655;2.1477,.3452,.8363;-.0168,1.978,2.6748;-3.0778,-.8054,.0684;2.9907,-.5176,-1.7301;2.9677,.0806,-2.4942;-2.0521,1.8102,.4004;-1.5105,1.678,1.274;3.066,.0472,-.867;-2.7938,1.0863,.3928;-.6604,1.2899,2.4568;-.1427,.5608,2.0728;2.9472,.754,.463;3.668,.5146,1.0612;-3.6965,-.1186,.3719;-4.3702,-.0482,-.3181;.8987,-2.5438,-1.109; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0956,-.8734,-.5435;-1.3475,-1.5077,-.3755;-.2767,.4081,-1.1294;.4745,-.6821,.7643;.7836,-1.6317,-1.4061;-1.4357,1.5438,-.3164;2.0642,-1.0144,-1.655;2.1477,.3452,.8363;-.0168,1.978,2.6748;-3.0778,-.8054,.0684;2.9907,-.5176,-1.7301;2.9677,.0806,-2.4942;-2.0521,1.8102,.4004;-1.5105,1.678,1.274;3.066,.0472,-.867;-2.7938,1.0863,.3928;-.6604,1.2899,2.4568;-.1427,.5608,2.0728;2.9472,.754,.463;3.668,.5146,1.0612;-3.6965,-.1186,.3719;-4.3702,-.0482,-.3181;.8987,-2.5438,-1.109; 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/ CONF15 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 46 696.9585541995 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) -0.0226986238 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413528 0.000000 1.420646 2.320629 0.000000 1.439415 2.302318 2.310594 0.000000 1.446387 2.370508 2.315515 2.389106 0.000000 2.773099 3.053344 1.814910 3.125859 4.024458 0.000000 2.433078 3.677013 2.789215 2.913841 1.443219 4.537095 0.000000 2.901911 4.137439 3.121834 1.964672 3.285935 3.950383 2.839445 0.000000 4.300466 4.819272 4.123593 3.311703 5.506727 3.338986 5.659688 3.275760 0.000000 3.045110 1.919373 3.279222 3.621914 4.215121 2.891970 5.427134 5.405461 4.889829 0.000000 3.325579 4.651395 3.448731 3.546825 2.493469 5.083336 1.053977 2.835783 5.888596 6.335912 0.000000 3.754817 5.062872 3.534972 4.173158 2.980946 5.125720 1.649120 3.440227 6.263031 6.625669 0.970722 0.000000 3.452607 3.479514 2.730942 3.567555 4.811568 0.982205 5.398777 4.469222 3.056685 2.829121 5.948692 6.047144 0.000000 3.437320 3.591158 2.985206 3.125727 4.837382 1.597835 5.348552 3.917926 2.069614 3.174491 5.840049 6.066753 1.036338 0.000000 3.308705 4.705165 3.372387 3.147776 2.884197 4.775753 1.658808 1.957907 5.076949 6.272792 1.034225 1.630590 5.559586 5.309226 0.000000 3.463708 3.067685 3.018701 3.734537 4.839535 1.598985 5.675060 5.016346 3.703285 1.940224 6.367028 6.522298 1.036473 1.665383 6.083063 0.000000 3.741781 4.039923 3.712919 2.835760 5.054021 2.890678 5.444314 3.376931 0.967063 3.992328 5.841889 6.256043 2.536958 1.507381 5.145671 2.975369 0.000000 2.984036 3.424145 3.208695 1.907374 4.215231 2.889011 4.609634 2.611757 1.544878 3.807747 5.044149 5.546461 2.829079 1.938326 4.382023 3.182259 0.973175 0.000000 3.594388 4.925738 3.612331 2.875240 3.723709 4.521094 2.897056 0.972457 3.895511 6.235981 2.535440 3.033012 5.109963 4.624109 1.510799 5.750972 4.156562 3.489451 0.000000 4.320427 5.595490 4.513442 3.423220 4.360504 5.385561 3.505447 1.546171 4.280471 6.945039 3.052163 3.649705 5.902056 5.311836 2.073372 6.521348 4.613425 3.942957 0.966852 0.000000 3.791377 2.829495 3.771757 4.227162 5.051966 2.889387 6.172248 5.880908 4.820697 0.973006 7.021123 7.257095 2.534783 2.969855 6.877042 1.505645 3.943154 3.998008 6.701336 7.423728 0.000000 4.359393 3.357098 4.197953 5.004469 5.500281 3.338533 6.642467 6.630995 5.658184 1.547011 7.509774 7.654809 3.056720 3.700330 7.457035 2.068199 4.822160 4.894808 7.402524 8.175070 0.966941 0.000000 2.024516 2.580128 3.177375 2.674925 0.966148 4.773447 1.998889 3.700119 5.966738 4.496728 2.977878 3.617592 5.471994 5.413589 3.386604 5.391404 5.462921 4.565897 4.188442 4.661863 5.402850 5.883450 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:-.2511,-.9018,-.2578;.8811,-1.5963,-.7415;-.0369,-.5054,1.0895;-.4004,.2916,-1.0486;-1.443,-1.7204,-.2919;1.4666,.4435,1.4538;-2.6274,-1.0835,.2321;-1.8031,1.5408,-.4724;1.0155,3.2065,-.3659;2.7555,-1.3632,-.4004;-3.4473,-.5179,.5766;-3.541,-.6477,1.534;2.291,.9175,1.2079;1.9975,1.5918,.4777;-3.1908,.4679,.3975;2.8768,.202,.7399;1.456,2.402,-.6723;.7434,1.8166,-.983;-2.5989,1.8056,.0197;-3.1553,2.2768,-.6152;3.5351,-.8919,-.0584;3.9946,-1.5232,.5119;-1.6154,-2.0885,-1.1684; 1.1999227 0.5916279 0.4707051 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.77D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018685238157 -784.018685238 1 7.814119923336e+02 -3.238379036421e+03 9.760018777659e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT64.700S Wed Jun 28 12:54:07 2023 -24.65957 -24.65859 -24.65538 -19.19707 -19.19558 -19.15426 -19.15324 -19.15317 -19.14014 -6.87085 -1.21229 -1.17028 -1.16723 -1.09970 -1.09846 -1.04212 -1.04097 -1.03720 -1.02595 -0.59896 -0.59698 -0.58511 -0.58436 -0.57935 -0.56038 -0.55776 -0.55598 -0.53908 -0.51371 -0.50918 -0.45737 -0.45262 -0.43874 -0.43201 -0.42738 -0.41668 -0.41608 -0.40934 -0.40110 -0.39942 -0.38488 -0.37730 -0.35459 -0.35294 -0.34785 -0.34139 -0.01119 0.01307 0.01784 0.02917 0.05830 0.07398 0.08120 0.08917 0.10698 0.11376 0.12657 0.13227 0.13297 0.14018 0.14463 0.15053 0.15770 0.16254 0.16879 0.17532 0.17714 0.18596 0.18990 0.19546 0.20766 0.21449 0.21700 0.22130 0.22308 0.23924 0.24610 0.25248 0.25825 0.26526 0.26972 0.27823 0.28042 0.28380 0.28751 0.29561 0.30846 0.31962 0.32913 0.34217 0.34547 0.35484 0.36325 0.36602 0.39088 0.40610 0.42540 0.45570 0.46656 0.47768 0.48267 0.48387 0.49640 0.50418 0.50980 0.51521 0.51834 0.53139 0.53509 0.53821 0.55195 0.55864 0.58952 0.60556 0.62561 0.63261 0.65911 0.66788 0.67546 0.76677 0.88536 0.91759 0.92715 0.93668 0.94294 0.95680 0.97168 0.97303 0.98833 1.00094 1.01820 1.02485 1.03398 1.05021 1.05699 1.06404 1.07430 1.08912 1.09391 1.16665 1.18474 1.18707 1.21614 1.22041 1.23861 1.26445 1.28793 1.30265 1.30759 1.31343 1.32974 1.35874 1.36070 1.37416 1.39318 1.40409 1.41668 1.42183 1.42608 1.43930 1.44273 1.45183 1.47292 1.48812 1.50101 1.54734 1.55823 1.57419 1.59074 1.60514 1.62340 1.63538 1.64302 1.67253 1.70385 1.71667 1.72053 1.73369 1.79418 1.81849 1.83714 1.85928 1.92450 1.94477 1.98185 1.99085 2.00120 2.00941 2.03670 2.04765 2.09661 2.13872 2.16551 2.19735 2.20294 2.21608 2.26116 2.29268 2.33408 2.35834 2.38198 2.41548 2.42928 2.56508 2.59639 2.60398 2.62203 2.66008 2.66703 2.69420 2.71199 2.74670 2.76474 2.78507 2.80403 2.86779 3.10336 3.11315 3.12299 3.12378 3.13319 3.14235 3.15599 3.19829 3.21190 3.25698 3.26109 3.27590 3.28209 3.29140 3.31215 3.32126 3.45303 3.47468 3.50955 3.65456 3.67989 3.69034 3.76745 3.79034 3.79773 3.80416 3.81799 3.81973 3.82742 3.83796 3.84662 3.85497 3.86894 3.88259 3.89843 3.90261 3.91261 3.93896 3.95957 4.08229 4.20361 4.22522 4.35925 4.64088 4.66095 4.94516 4.95524 4.96089 5.01122 5.09603 5.15076 5.25277 5.33920 5.35020 5.38144 5.52088 5.59063 5.60640 5.61435 5.63042 5.65654 5.72101 5.76588 6.29740 6.33543 6.38667 6.43060 6.48557 6.50123 6.59518 6.60530 6.63826 14.53530 49.83140 49.83881 49.87114 49.87867 49.89750 49.94161 66.82025 66.83664 66.84427 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 1.068697 -0.477653 -0.458470 -0.503418 -0.771907 0.375973 0.552081 0.340307 0.339940 0.360588 -0.577902 0.368608 -0.560670 0.510464 0.521145 0.504614 -0.660463 0.356960 -0.650574 0.346410 -0.660348 0.343986 0.331632 1.00000 -5.2385 2.5618 1.9635 6.1530 -19.9389 -41.6354 -55.2535 -8.4310 6.9865 -3.3177 19.0037 -2.6928 -16.3109 -8.4310 6.9865 -3.3177 -53.0625 39.3477 7.2132 -5.3727 -25.0642 42.2015 -25.9050 -9.6533 -11.8633 6.6885 -1261.0987 -563.0409 -229.8691 -203.2965 34.9493 -39.8726 -8.7658 -18.8175 -1.2295 -277.4343 -249.0163 -153.2874 -70.3567 61.1297 -1.1672 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF15 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0186852 RMSD=1.961e-09 Dipole=2.2078064,0.9056862,-0.4069006 Quadrupole=16.9660168,-9.5059752,-7.4600416,-2.3352495,2.6569074,4.2728186 PG=C01 [X(B1F3H13O6)] 0 -0.0955624402 -0.8733707094 -0.5435402566 0 -1.3475339073 -1.5077187837 -0.3755213073 0 -0.2767355992 0.4080921682 -1.1294289185 0 0.4745163784 -0.6820585717 0.7642542399 0 0.7836215514 -1.6316871697 -1.4061108972 0 -1.4356640081 1.5437807288 -0.3164132963 0 2.0641992714 -1.0144015801 -1.6550284373 0 2.1476588311 0.3452372089 0.8363294895 0 -0.0167908151 1.9780153404 2.6747511752 0 -3.0777796625 -0.8054467751 0.0683906411 0 2.990694251 -0.5175709536 -1.7300916276 0 2.9676532544 0.0806220495 -2.4942480936 0 -2.0520733191 1.8102063951 0.400374007 0 -1.5105219058 1.6780130085 1.2740122129 0 3.0659981574 0.0472046412 -0.8669700024 0 -2.7937835616 1.0862692999 0.3927740905 0 -0.6604236005 1.2899481837 2.4567781961 0 -0.1427291945 0.5608090503 2.0728269138 0 2.9471531857 0.7540181136 0.4629937351 0 3.6679766108 0.5146207492 1.0612459797 0 -3.6965056945 -0.11856407 0.3718889258 0 -4.3702016286 -0.0481651465 -0.3181498232 0 0.8986968976 -2.5437982022 -1.1090369059 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0956,-.8734,-.5435;-1.3475,-1.5077,-.3755;-.2767,.4081,-1.1294;.4745,-.6821,.7643;.7836,-1.6317,-1.4061;-1.4357,1.5438,-.3164;2.0642,-1.0144,-1.655;2.1477,.3452,.8363;-.0168,1.978,2.6748;-3.0778,-.8054,.0684;2.9907,-.5176,-1.7301;2.9677,.0806,-2.4942;-2.0521,1.8102,.4004;-1.5105,1.678,1.274;3.066,.0472,-.867;-2.7938,1.0863,.3928;-.6604,1.2899,2.4568;-.1427,.5608,2.0728;2.9472,.754,.463;3.668,.5146,1.0612;-3.6965,-.1186,.3719;-4.3702,-.0482,-.3181;.8987,-2.5438,-1.109; 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/ CONF15 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 46 696.9585541995 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) -0.0226986238 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413528 0.000000 1.420646 2.320629 0.000000 1.439415 2.302318 2.310594 0.000000 1.446387 2.370508 2.315515 2.389106 0.000000 2.773099 3.053344 1.814910 3.125859 4.024458 0.000000 2.433078 3.677013 2.789215 2.913841 1.443219 4.537095 0.000000 2.901911 4.137439 3.121834 1.964672 3.285935 3.950383 2.839445 0.000000 4.300466 4.819272 4.123593 3.311703 5.506727 3.338986 5.659688 3.275760 0.000000 3.045110 1.919373 3.279222 3.621914 4.215121 2.891970 5.427134 5.405461 4.889829 0.000000 3.325579 4.651395 3.448731 3.546825 2.493469 5.083336 1.053977 2.835783 5.888596 6.335912 0.000000 3.754817 5.062872 3.534972 4.173158 2.980946 5.125720 1.649120 3.440227 6.263031 6.625669 0.970722 0.000000 3.452607 3.479514 2.730942 3.567555 4.811568 0.982205 5.398777 4.469222 3.056685 2.829121 5.948692 6.047144 0.000000 3.437320 3.591158 2.985206 3.125727 4.837382 1.597835 5.348552 3.917926 2.069614 3.174491 5.840049 6.066753 1.036338 0.000000 3.308705 4.705165 3.372387 3.147776 2.884197 4.775753 1.658808 1.957907 5.076949 6.272792 1.034225 1.630590 5.559586 5.309226 0.000000 3.463708 3.067685 3.018701 3.734537 4.839535 1.598985 5.675060 5.016346 3.703285 1.940224 6.367028 6.522298 1.036473 1.665383 6.083063 0.000000 3.741781 4.039923 3.712919 2.835760 5.054021 2.890678 5.444314 3.376931 0.967063 3.992328 5.841889 6.256043 2.536958 1.507381 5.145671 2.975369 0.000000 2.984036 3.424145 3.208695 1.907374 4.215231 2.889011 4.609634 2.611757 1.544878 3.807747 5.044149 5.546461 2.829079 1.938326 4.382023 3.182259 0.973175 0.000000 3.594388 4.925738 3.612331 2.875240 3.723709 4.521094 2.897056 0.972457 3.895511 6.235981 2.535440 3.033012 5.109963 4.624109 1.510799 5.750972 4.156562 3.489451 0.000000 4.320427 5.595490 4.513442 3.423220 4.360504 5.385561 3.505447 1.546171 4.280471 6.945039 3.052163 3.649705 5.902056 5.311836 2.073372 6.521348 4.613425 3.942957 0.966852 0.000000 3.791377 2.829495 3.771757 4.227162 5.051966 2.889387 6.172248 5.880908 4.820697 0.973006 7.021123 7.257095 2.534783 2.969855 6.877042 1.505645 3.943154 3.998008 6.701336 7.423728 0.000000 4.359393 3.357098 4.197953 5.004469 5.500281 3.338533 6.642467 6.630995 5.658184 1.547011 7.509774 7.654809 3.056720 3.700330 7.457035 2.068199 4.822160 4.894808 7.402524 8.175070 0.966941 0.000000 2.024516 2.580128 3.177375 2.674925 0.966148 4.773447 1.998889 3.700119 5.966738 4.496728 2.977878 3.617592 5.471994 5.413589 3.386604 5.391404 5.462921 4.565897 4.188442 4.661863 5.402850 5.883450 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:-.2511,-.9018,-.2578;.8811,-1.5963,-.7415;-.0369,-.5054,1.0895;-.4004,.2916,-1.0486;-1.443,-1.7204,-.2919;1.4666,.4435,1.4538;-2.6274,-1.0835,.2321;-1.8031,1.5408,-.4724;1.0155,3.2065,-.3659;2.7555,-1.3632,-.4004;-3.4473,-.5179,.5766;-3.541,-.6477,1.534;2.291,.9175,1.2079;1.9975,1.5918,.4777;-3.1908,.4679,.3975;2.8768,.202,.7399;1.456,2.402,-.6723;.7434,1.8166,-.983;-2.5989,1.8056,.0197;-3.1553,2.2768,-.6152;3.5351,-.8919,-.0584;3.9946,-1.5232,.5119;-1.6154,-2.0885,-1.1684; 1.1999227 0.5916279 0.4707051 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.77D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018685238157 -784.018685238 1 7.814119923336e+02 -3.238379036421e+03 9.760018777659e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT939.800S Wed Jun 28 12:56:21 2023 -24.65957 -24.65859 -24.65538 -19.19707 -19.19558 -19.15426 -19.15324 -19.15317 -19.14014 -6.87085 -1.21229 -1.17028 -1.16723 -1.09970 -1.09846 -1.04212 -1.04097 -1.03720 -1.02595 -0.59896 -0.59698 -0.58511 -0.58436 -0.57935 -0.56038 -0.55776 -0.55598 -0.53908 -0.51371 -0.50918 -0.45737 -0.45262 -0.43874 -0.43201 -0.42738 -0.41668 -0.41608 -0.40934 -0.40110 -0.39942 -0.38488 -0.37730 -0.35459 -0.35294 -0.34785 -0.34139 -0.01119 0.01307 0.01784 0.02917 0.05830 0.07398 0.08120 0.08917 0.10698 0.11376 0.12657 0.13227 0.13297 0.14018 0.14463 0.15053 0.15770 0.16254 0.16879 0.17532 0.17714 0.18596 0.18990 0.19546 0.20766 0.21449 0.21700 0.22130 0.22308 0.23924 0.24610 0.25248 0.25825 0.26526 0.26972 0.27823 0.28042 0.28380 0.28751 0.29561 0.30846 0.31962 0.32913 0.34217 0.34547 0.35484 0.36325 0.36602 0.39088 0.40610 0.42540 0.45570 0.46656 0.47768 0.48267 0.48387 0.49640 0.50418 0.50980 0.51521 0.51834 0.53139 0.53509 0.53821 0.55195 0.55864 0.58952 0.60556 0.62561 0.63261 0.65911 0.66788 0.67546 0.76677 0.88536 0.91759 0.92715 0.93668 0.94294 0.95680 0.97168 0.97303 0.98833 1.00094 1.01820 1.02485 1.03398 1.05021 1.05699 1.06404 1.07430 1.08912 1.09391 1.16665 1.18474 1.18707 1.21614 1.22041 1.23861 1.26445 1.28793 1.30265 1.30759 1.31343 1.32974 1.35874 1.36070 1.37416 1.39318 1.40409 1.41668 1.42183 1.42608 1.43930 1.44273 1.45183 1.47292 1.48812 1.50101 1.54734 1.55823 1.57419 1.59074 1.60514 1.62340 1.63538 1.64302 1.67253 1.70385 1.71667 1.72053 1.73369 1.79418 1.81849 1.83714 1.85928 1.92450 1.94477 1.98185 1.99085 2.00120 2.00941 2.03670 2.04765 2.09661 2.13872 2.16551 2.19735 2.20294 2.21608 2.26116 2.29268 2.33408 2.35834 2.38198 2.41548 2.42928 2.56508 2.59639 2.60398 2.62203 2.66008 2.66703 2.69420 2.71199 2.74670 2.76474 2.78507 2.80403 2.86779 3.10336 3.11315 3.12299 3.12378 3.13319 3.14235 3.15599 3.19829 3.21190 3.25698 3.26109 3.27590 3.28209 3.29140 3.31215 3.32126 3.45303 3.47468 3.50955 3.65456 3.67989 3.69034 3.76745 3.79034 3.79773 3.80416 3.81799 3.81973 3.82742 3.83796 3.84662 3.85497 3.86894 3.88259 3.89843 3.90261 3.91261 3.93896 3.95957 4.08229 4.20361 4.22522 4.35925 4.64088 4.66095 4.94516 4.95524 4.96089 5.01122 5.09603 5.15076 5.25277 5.33920 5.35020 5.38144 5.52088 5.59063 5.60640 5.61435 5.63042 5.65654 5.72101 5.76588 6.29740 6.33543 6.38667 6.43060 6.48557 6.50123 6.59518 6.60530 6.63826 14.53530 49.83140 49.83881 49.87114 49.87867 49.89750 49.94161 66.82025 66.83664 66.84427 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 1.068697 -0.477653 -0.458470 -0.503418 -0.771907 0.375973 0.552081 0.340307 0.339940 0.360588 -0.577902 0.368608 -0.560670 0.510464 0.521145 0.504614 -0.660463 0.356960 -0.650574 0.346410 -0.660348 0.343986 0.331632 1.00000 -5.2385 2.5618 1.9635 6.1530 -19.9389 -41.6354 -55.2535 -8.4310 6.9865 -3.3177 19.0037 -2.6928 -16.3109 -8.4310 6.9865 -3.3177 -53.0625 39.3477 7.2132 -5.3727 -25.0642 42.2015 -25.9050 -9.6533 -11.8633 6.6885 -1261.0987 -563.0409 -229.8691 -203.2965 34.9493 -39.8726 -8.7658 -18.8175 -1.2295 -277.4343 -249.0163 -153.2874 -70.3567 61.1297 -1.1672 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF15 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0186852 RMSD=1.961e-09 Dipole=2.2078064,0.9056862,-0.4069006 Quadrupole=16.9660168,-9.5059752,-7.4600416,-2.3352495,2.6569074,4.2728186 PG=C01 [X(B1F3H13O6)] 0 -0.0955624402 -0.8733707094 -0.5435402566 0 -1.3475339073 -1.5077187837 -0.3755213073 0 -0.2767355992 0.4080921682 -1.1294289185 0 0.4745163784 -0.6820585717 0.7642542399 0 0.7836215514 -1.6316871697 -1.4061108972 0 -1.4356640081 1.5437807288 -0.3164132963 0 2.0641992714 -1.0144015801 -1.6550284373 0 2.1476588311 0.3452372089 0.8363294895 0 -0.0167908151 1.9780153404 2.6747511752 0 -3.0777796625 -0.8054467751 0.0683906411 0 2.990694251 -0.5175709536 -1.7300916276 0 2.9676532544 0.0806220495 -2.4942480936 0 -2.0520733191 1.8102063951 0.400374007 0 -1.5105219058 1.6780130085 1.2740122129 0 3.0659981574 0.0472046412 -0.8669700024 0 -2.7937835616 1.0862692999 0.3927740905 0 -0.6604236005 1.2899481837 2.4567781961 0 -0.1427291945 0.5608090503 2.0728269138 0 2.9471531857 0.7540181136 0.4629937351 0 3.6679766108 0.5146207492 1.0612459797 0 -3.6965056945 -0.11856407 0.3718889258 0 -4.3702016286 -0.0481651465 -0.3181498232 0 0.8986968976 -2.5437982022 -1.1090369059 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0956,-.8734,-.5435;-1.3475,-1.5077,-.3755;-.2767,.4081,-1.1294;.4745,-.6821,.7643;.7836,-1.6317,-1.4061;-1.4357,1.5438,-.3164;2.0642,-1.0144,-1.655;2.1477,.3452,.8363;-.0168,1.978,2.6748;-3.0778,-.8054,.0684;2.9907,-.5176,-1.7301;2.9677,.0806,-2.4942;-2.0521,1.8102,.4004;-1.5105,1.678,1.274;3.066,.0472,-.867;-2.7938,1.0863,.3928;-.6604,1.2899,2.4568;-.1427,.5608,2.0728;2.9472,.754,.463;3.668,.5146,1.0612;-3.6965,-.1186,.3719;-4.3702,-.0482,-.3181;.8987,-2.5438,-1.109; 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/ CONF15 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 46 696.9585541995 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) -0.0226986238 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413528 0.000000 1.420646 2.320629 0.000000 1.439415 2.302318 2.310594 0.000000 1.446387 2.370508 2.315515 2.389106 0.000000 2.773099 3.053344 1.814910 3.125859 4.024458 0.000000 2.433078 3.677013 2.789215 2.913841 1.443219 4.537095 0.000000 2.901911 4.137439 3.121834 1.964672 3.285935 3.950383 2.839445 0.000000 4.300466 4.819272 4.123593 3.311703 5.506727 3.338986 5.659688 3.275760 0.000000 3.045110 1.919373 3.279222 3.621914 4.215121 2.891970 5.427134 5.405461 4.889829 0.000000 3.325579 4.651395 3.448731 3.546825 2.493469 5.083336 1.053977 2.835783 5.888596 6.335912 0.000000 3.754817 5.062872 3.534972 4.173158 2.980946 5.125720 1.649120 3.440227 6.263031 6.625669 0.970722 0.000000 3.452607 3.479514 2.730942 3.567555 4.811568 0.982205 5.398777 4.469222 3.056685 2.829121 5.948692 6.047144 0.000000 3.437320 3.591158 2.985206 3.125727 4.837382 1.597835 5.348552 3.917926 2.069614 3.174491 5.840049 6.066753 1.036338 0.000000 3.308705 4.705165 3.372387 3.147776 2.884197 4.775753 1.658808 1.957907 5.076949 6.272792 1.034225 1.630590 5.559586 5.309226 0.000000 3.463708 3.067685 3.018701 3.734537 4.839535 1.598985 5.675060 5.016346 3.703285 1.940224 6.367028 6.522298 1.036473 1.665383 6.083063 0.000000 3.741781 4.039923 3.712919 2.835760 5.054021 2.890678 5.444314 3.376931 0.967063 3.992328 5.841889 6.256043 2.536958 1.507381 5.145671 2.975369 0.000000 2.984036 3.424145 3.208695 1.907374 4.215231 2.889011 4.609634 2.611757 1.544878 3.807747 5.044149 5.546461 2.829079 1.938326 4.382023 3.182259 0.973175 0.000000 3.594388 4.925738 3.612331 2.875240 3.723709 4.521094 2.897056 0.972457 3.895511 6.235981 2.535440 3.033012 5.109963 4.624109 1.510799 5.750972 4.156562 3.489451 0.000000 4.320427 5.595490 4.513442 3.423220 4.360504 5.385561 3.505447 1.546171 4.280471 6.945039 3.052163 3.649705 5.902056 5.311836 2.073372 6.521348 4.613425 3.942957 0.966852 0.000000 3.791377 2.829495 3.771757 4.227162 5.051966 2.889387 6.172248 5.880908 4.820697 0.973006 7.021123 7.257095 2.534783 2.969855 6.877042 1.505645 3.943154 3.998008 6.701336 7.423728 0.000000 4.359393 3.357098 4.197953 5.004469 5.500281 3.338533 6.642467 6.630995 5.658184 1.547011 7.509774 7.654809 3.056720 3.700330 7.457035 2.068199 4.822160 4.894808 7.402524 8.175070 0.966941 0.000000 2.024516 2.580128 3.177375 2.674925 0.966148 4.773447 1.998889 3.700119 5.966738 4.496728 2.977878 3.617592 5.471994 5.413589 3.386604 5.391404 5.462921 4.565897 4.188442 4.661863 5.402850 5.883450 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:-.2511,-.9018,-.2578;.8811,-1.5963,-.7415;-.0369,-.5054,1.0895;-.4004,.2916,-1.0486;-1.443,-1.7204,-.2919;1.4666,.4435,1.4538;-2.6274,-1.0835,.2321;-1.8031,1.5408,-.4724;1.0155,3.2065,-.3659;2.7555,-1.3632,-.4004;-3.4473,-.5179,.5766;-3.541,-.6477,1.534;2.291,.9175,1.2079;1.9975,1.5918,.4777;-3.1908,.4679,.3975;2.8768,.202,.7399;1.456,2.402,-.6723;.7434,1.8166,-.983;-2.5989,1.8056,.0197;-3.1553,2.2768,-.6152;3.5351,-.8919,-.0584;3.9946,-1.5232,.5119;-1.6154,-2.0885,-1.1684; 1.1999227 0.5916279 0.4707051 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 4.82D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023584881183 -784.057073177772 -0.033488296589 -784.057220744593 -0.000147566821 -784.057368245217 -0.000147500624 -784.057375705809 -0.000007460593 -784.057376491025 -0.000000785215 -784.057376511110 -0.000000020085 -784.057376518772 -0.000000007662 -784.057376518796 -0.000000000024 -784.057376519 9 7.812978357621e+02 -3.238616008383e+03 9.763143150189e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1090.200S Wed Jun 28 12:58:38 2023 -24.65757 -24.65672 -24.65352 -19.19646 -19.19495 -19.15399 -19.15298 -19.15289 -19.13834 -6.86072 -1.20855 -1.16728 -1.16436 -1.09844 -1.09728 -1.04094 -1.03975 -1.03597 -1.02335 -0.59635 -0.59535 -0.58372 -0.58316 -0.57761 -0.55873 -0.55631 -0.55462 -0.53628 -0.51084 -0.50617 -0.45648 -0.45220 -0.43772 -0.43143 -0.42633 -0.41640 -0.41563 -0.40922 -0.40052 -0.39864 -0.38410 -0.37625 -0.35480 -0.35310 -0.34796 -0.34084 -0.01202 0.01269 0.01703 0.02841 0.05645 0.07206 0.07907 0.08639 0.10453 0.11111 0.12423 0.12892 0.13093 0.13843 0.14039 0.14638 0.15595 0.16124 0.16609 0.17199 0.17544 0.17881 0.18265 0.18958 0.20115 0.20824 0.21244 0.21385 0.21751 0.23350 0.23863 0.24586 0.25317 0.25627 0.26307 0.26942 0.27220 0.27625 0.27983 0.28838 0.29960 0.30565 0.31521 0.33110 0.33408 0.34078 0.34816 0.35769 0.37373 0.38694 0.39349 0.41679 0.42377 0.43271 0.44076 0.46445 0.46938 0.47511 0.48669 0.49132 0.49217 0.49778 0.50996 0.51613 0.51960 0.52322 0.53585 0.53864 0.55089 0.56677 0.56847 0.57822 0.60197 0.61283 0.62152 0.63787 0.64015 0.64974 0.66131 0.68403 0.69105 0.70488 0.71075 0.73554 0.74167 0.75430 0.77600 0.78119 0.78724 0.79787 0.80698 0.81005 0.82359 0.83824 0.84657 0.85654 0.86031 0.88223 0.90751 0.90853 0.91361 0.92621 0.93068 0.94641 0.95506 0.96590 0.97700 0.98704 1.00909 1.01480 1.02175 1.02459 1.03876 1.05143 1.05522 1.06383 1.07903 1.09243 1.09900 1.10227 1.11320 1.12396 1.14089 1.14396 1.14892 1.15725 1.16779 1.18179 1.19552 1.19964 1.20842 1.21609 1.22056 1.23628 1.24479 1.25156 1.26037 1.27926 1.28692 1.30363 1.30792 1.31316 1.32416 1.32776 1.35305 1.35971 1.37608 1.37937 1.39707 1.40590 1.41661 1.42754 1.42914 1.44368 1.46292 1.48376 1.49077 1.50330 1.50776 1.51896 1.52611 1.53643 1.55713 1.56104 1.56698 1.59607 1.60654 1.60954 1.62202 1.63322 1.65290 1.66395 1.67202 1.68732 1.69508 1.70282 1.73859 1.74500 1.76081 1.77250 1.79562 1.80898 1.82840 1.83622 1.86642 1.90087 1.93228 1.93597 1.95920 1.97500 2.00341 2.02088 2.05721 2.13991 2.15797 2.20174 2.24406 2.24989 2.27222 2.28005 2.28403 2.30763 2.31984 2.36073 2.49128 2.54633 2.58359 2.66198 2.69505 2.71794 2.73071 2.74058 2.75076 2.75734 2.77438 2.78561 2.79527 2.83139 2.85002 2.90334 2.91294 2.94518 2.99586 3.03697 3.05303 3.12105 3.12628 3.14767 3.15306 3.17207 3.19507 3.21613 3.27762 3.28782 3.30339 3.30933 3.34025 3.34978 3.36119 3.37389 3.38427 3.40094 3.41103 3.41958 3.42284 3.44576 3.46110 3.46948 3.49337 3.49410 3.51865 3.52570 3.55328 3.56139 3.62311 3.69599 3.71710 3.73994 3.74696 3.77194 3.81854 3.86217 3.90384 3.99576 4.00453 4.01308 4.06021 4.07226 4.08468 4.10317 4.12869 4.13398 4.13909 4.16285 4.17917 4.22604 4.27511 4.28815 4.30523 4.30761 4.32184 4.32647 4.34872 4.53725 4.57779 4.59143 4.59954 4.64055 4.65226 4.65600 4.68056 4.70663 4.72308 4.73413 4.74869 4.76699 4.78750 4.78918 4.81157 4.83486 4.84091 4.85485 4.89629 4.90057 4.92827 4.93449 4.96261 4.97904 5.00141 5.03491 5.05082 5.06087 5.06925 5.07569 5.08740 5.09971 5.10570 5.11474 5.14752 5.15727 5.16804 5.17830 5.19086 5.20356 5.21430 5.25439 5.26936 5.27737 5.28340 5.28475 5.29595 5.32679 5.35328 5.37827 5.38535 5.40304 5.40856 5.42079 5.42495 5.45226 5.47141 5.48536 5.52746 5.55810 5.57200 5.59583 5.59840 5.60300 5.62270 5.63817 5.63987 5.69252 5.71842 5.73090 5.73559 5.74153 5.78163 5.82263 5.84803 5.90552 5.92182 5.94771 6.16166 6.43253 6.44449 6.48359 6.53483 6.57109 6.58561 6.64326 6.64590 6.65132 6.65529 6.67310 6.69545 6.69802 6.70288 6.72833 6.75299 6.77173 6.78475 6.80066 6.84828 6.86727 6.92339 6.94215 6.97622 6.98349 6.99392 7.01998 7.02511 7.05148 7.07382 7.08507 7.10156 7.12625 7.16260 7.21141 7.31967 7.35510 7.37469 7.45459 7.46023 7.67118 8.03811 8.06989 14.35258 14.36349 14.37949 14.38519 14.38786 14.38849 14.38955 14.39753 14.39773 14.40342 14.41980 14.43069 14.44116 14.44447 14.45599 14.46785 14.47718 14.53390 14.65891 14.66021 14.66310 14.66818 14.81555 14.82501 14.90636 14.93863 14.96869 15.04336 15.04732 15.05489 16.01877 19.33706 19.34775 19.35089 19.36848 19.39662 19.40509 19.41233 19.42834 19.50279 19.51472 19.54728 19.58559 19.59528 19.62600 19.62901 49.94910 49.95798 50.00459 50.02731 50.04269 50.16125 66.98184 67.05708 67.06511 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 1.360321 -0.490127 -0.494783 -0.512740 -1.048476 0.378548 0.690350 0.405584 0.304268 0.425579 -0.671347 0.307420 -0.682375 0.631733 0.643259 0.625325 -0.736295 0.413535 -0.725218 0.308370 -0.740951 0.307226 0.300792 1.00000 -5.0958 2.6547 1.9869 6.0796 -18.6338 -41.3756 -54.7829 -7.8560 6.6085 -3.1455 19.6303 -3.1115 -16.5188 -7.8560 6.6085 -3.1455 -51.3983 39.6510 7.4087 -5.2419 -23.3586 41.8763 -25.1453 -9.2986 -11.3980 6.3224 -1233.4606 -561.7884 -228.3389 -196.4545 32.2914 -37.3644 -7.9813 -18.4503 -0.6803 -275.1945 -246.8000 -152.4857 -69.0707 59.2987 -0.1695 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF15 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0573765 RMSD=6.874e-09 Dipole=2.1651835,0.945638,-0.3728227 Quadrupole=17.0573526,-9.5646602,-7.4926924,-2.4886797,2.0139402,4.3334518 PG=C01 [X(B1F3H13O6)] 0 -0.0955624402 -0.8733707094 -0.5435402566 0 -1.3475339073 -1.5077187837 -0.3755213073 0 -0.2767355992 0.4080921682 -1.1294289185 0 0.4745163784 -0.6820585717 0.7642542399 0 0.7836215514 -1.6316871697 -1.4061108972 0 -1.4356640081 1.5437807288 -0.3164132963 0 2.0641992714 -1.0144015801 -1.6550284373 0 2.1476588311 0.3452372089 0.8363294895 0 -0.0167908151 1.9780153404 2.6747511752 0 -3.0777796625 -0.8054467751 0.0683906411 0 2.990694251 -0.5175709536 -1.7300916276 0 2.9676532544 0.0806220495 -2.4942480936 0 -2.0520733191 1.8102063951 0.400374007 0 -1.5105219058 1.6780130085 1.2740122129 0 3.0659981574 0.0472046412 -0.8669700024 0 -2.7937835616 1.0862692999 0.3927740905 0 -0.6604236005 1.2899481837 2.4567781961 0 -0.1427291945 0.5608090503 2.0728269138 0 2.9471531857 0.7540181136 0.4629937351 0 3.6679766108 0.5146207492 1.0612459797 0 -3.6965056945 -0.11856407 0.3718889258 0 -4.3702016286 -0.0481651465 -0.3181498232 0 0.8986968976 -2.5437982022 -1.1090369059