Gaussian 16 GINC-DEPAZ10 LAMSABHI Optimization basicity/ CONF44 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:.012,-.4651,-.3515;-.7391,-1.3035,.4816;-.8403,.0177,-1.3815;.5007,.6169,.3799;1.1517,-1.1822,-.9245;-2.2612,.9387,-.822;2.4192,-.6795,-.9906;4.3585,-2.1963,1.064;-.704,2.5577,1.121;-4.3842,-1.0826,.6269;3.432,-.3192,-1.0261;3.4113,.6407,-.8944;-2.9424,1.3552,-.2497;-2.421,2.0081,.3738;3.9772,-.7336,-.2468;-3.3232,.5811,.3372;-1.6066,2.887,1.2221;-1.8241,2.7107,2.1461;4.7427,-1.3339,.8637;5.6362,-1.5298,.5567;-3.7845,-.5412,1.1551;-3.0051,-1.0963,1.2844;.9352,-1.7351,-1.6844; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141956/Gau-29379.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141956/" 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/ CONF44 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 1.4004 1.4214 1.3944 1.4634 1.7834 1.3652 0.9644 0.9824 1.0755 0.9651 0.966 0.9653 0.9691 1.0375 1.0425 1.0434 1.4682 1.4763 1.4633 0.9655 0.9649 0.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 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 6 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 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.2282 109.9078 110.9326 109.0655 110.4669 108.223 115.2059 124.1669 114.4986 112.4218 162.5963 107.8976 109.65 107.7444 105.4928 105.4369 108.1087 104.6949 104.3796 108.5834 108.2439 104.665 108.8615 108.67 104.6102 105.1498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 9 1 2 1 9 1 2 1 -1 -1 -1 -1 -2 -2 -2 -2 181.4413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.4523 179.5085 176.8042 178.1728 178.969 179.6599 179.9308 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 59.357 -60.189 -179.0149 -135.0157 80.3079 104.9687 -39.7077 -14.3682 -159.0447 -6.6932 -17.5417 99.5462 128.6804 -114.2317 60.3888 -53.8886 29.2057 142.3758 146.3502 -100.4796 -16.9656 -127.5721 94.6323 -15.9742 -77.1699 33.9187 171.2221 -77.6893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 654.1352079473 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= 1.99D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 40 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00174 0.00231 0.00261 0.00402 0.00439 0.01429 0.01767 0.02317 0.02665 0.02847 0.03121 0.03446 0.03826 0.04097 0.04457 0.04914 0.05125 0.05462 0.05694 0.06195 0.06452 0.06848 0.07106 0.09509 0.10187 0.11424 0.11854 0.12298 0.12876 0.13131 0.14413 0.15055 0.15548 0.15954 0.16061 0.16216 0.16361 0.16842 0.17212 0.18122 0.21597 0.25236 0.28287 0.33582 0.34275 0.39643 0.40482 0.40774 0.42016 0.43176 0.46255 0.48880 0.53268 0.53699 0.54374 0.54405 0.54427 0.54544 0.55065 0.56009 0.64300 2.22026 -4.30794174e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.68181 2.71226 2.67355 2.73600 3.33273 2.68597 1.82549 1.86137 2.00264 1.82821 1.83963 1.82699 1.83401 1.94604 1.95578 1.95642 2.85988 2.86475 2.85778 1.82713 1.82799 1.84039 1.87934 1.91100 1.94748 1.89735 1.94407 1.88404 2.05334 2.04473 1.97136 1.94247 2.72620 1.89432 1.91925 1.89355 1.82144 1.81794 1.85567 1.74632 1.84467 1.94728 1.93351 1.83810 1.93938 1.95608 1.84700 1.75977 3.14929 2.96801 3.15141 2.97501 3.11479 3.10803 3.13869 3.10707 1.06296 -1.00588 -3.07965 -2.92721 1.06375 1.25505 -1.03716 -0.82666 -3.11888 0.00716 -0.34754 1.72050 1.96698 -2.24817 0.98088 -0.96225 0.22601 2.26244 2.29846 -1.94829 -0.62388 -2.54732 1.25375 -0.66969 -1.51613 0.42174 2.88851 -1.45681 -0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00006 0.00002 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00004 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00002 0.00011 -0.00003 -0.00019 -0.00029 0.00000 0.00003 0.00011 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00003 0.00003 -0.00010 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00005 0.00001 0.00002 -0.00004 0.00017 0.00013 0.00008 -0.00014 0.00005 0.00001 0.00005 -0.00002 -0.00004 -0.00012 -0.00007 0.00003 0.00000 0.00003 -0.00004 -0.00000 -0.00010 -0.00015 -0.00006 0.00010 0.00004 -0.00009 -0.00004 0.00015 -0.00006 -0.00001 -0.00016 0.00004 0.00047 0.00050 0.00053 -0.00007 -0.00007 -0.00009 -0.00010 -0.00009 -0.00010 -0.00121 0.00028 0.00029 0.00041 0.00042 0.00087 0.00100 0.00001 -0.00013 0.00006 -0.00007 0.00014 0.00013 -0.00004 -0.00005 0.00011 0.00006 0.00018 0.00013 -0.00000 -0.00004 -0.00001 0.00007 0.00006 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00003 0.00002 -0.00000 -0.00006 -0.00011 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00006 0.00001 -0.00002 0.00002 -0.00003 0.00005 -0.00008 -0.00011 -0.00009 0.00001 -0.00002 0.00007 -0.00001 0.00006 0.00002 -0.00011 -0.00002 -0.00001 -0.00006 0.00002 0.00002 0.00001 0.00002 -0.00009 0.00003 0.00015 -0.00003 0.00001 -0.00007 0.00012 -0.00021 -0.00011 0.00005 -0.00001 -0.00002 -0.00028 -0.00008 -0.00025 -0.00005 -0.00027 -0.00006 0.00005 0.00005 0.00013 -0.00012 -0.00003 0.00003 -0.00002 -0.00021 -0.00027 -0.00013 -0.00018 0.00008 0.00016 0.00018 0.00026 -0.00010 -0.00010 -0.00012 -0.00012 -0.00005 -0.00006 0.00010 0.00004 -0.00013 -0.00028 0.00001 0.00002 0.00012 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00005 0.00003 -0.00016 -0.00013 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00014 0.00018 0.00001 -0.00025 -0.00004 0.00002 0.00003 0.00005 -0.00005 -0.00006 -0.00004 -0.00008 -0.00002 0.00002 -0.00010 0.00001 -0.00008 -0.00014 -0.00003 0.00001 0.00006 0.00006 -0.00007 0.00016 -0.00014 0.00012 -0.00037 -0.00007 0.00051 0.00050 0.00051 -0.00034 -0.00015 -0.00034 -0.00014 -0.00036 -0.00016 -0.00116 0.00033 0.00042 0.00030 0.00039 0.00089 0.00098 -0.00021 -0.00039 -0.00007 -0.00025 0.00022 0.00029 0.00014 0.00021 0.00000 -0.00004 0.00006 0.00002 2.68176 2.71220 2.67365 2.73604 3.33259 2.68569 1.82550 1.86139 2.00276 1.82822 1.83964 1.82699 1.83400 1.94607 1.95583 1.95645 2.85972 2.86463 2.85780 1.82713 1.82799 1.84040 1.87934 1.91101 1.94747 1.89737 1.94407 1.88402 2.05348 2.04491 1.97136 1.94222 2.72616 1.89434 1.91928 1.89361 1.82139 1.81788 1.85563 1.74624 1.84465 1.94730 1.93340 1.83811 1.93930 1.95594 1.84696 1.75978 3.14935 2.96807 3.15134 2.97517 3.11465 3.10814 3.13832 3.10700 1.06347 -1.00538 -3.07915 -2.92756 1.06360 1.25471 -1.03731 -0.82702 -3.11904 0.00600 -0.34721 1.72092 1.96728 -2.24778 0.98177 -0.96127 0.22580 2.26204 2.29840 -1.94854 -0.62367 -2.54703 1.25388 -0.66948 -1.51612 0.42170 2.88857 -1.45679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.001525 0.000503 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.153971e-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 1.4192 1.4353 1.4148 1.4478 1.7636 1.4214 0.966 0.985 1.0598 0.9674 0.9735 0.9668 0.9705 1.0298 1.035 1.0353 1.5134 1.516 1.5123 0.9669 0.9673 0.9739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 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 6 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 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.6782 109.4923 111.5825 108.7103 111.3869 107.9475 117.6477 117.1546 112.9505 111.2953 156.1995 108.5365 109.9651 108.4927 104.3607 104.1602 106.322 100.0568 105.6917 111.5708 110.7817 105.3155 111.1184 112.075 105.8251 100.8272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 9 1 2 1 9 1 2 -1 -1 -1 -1 -2 -2 -2 180.4409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.0544 180.5625 170.4555 178.4642 178.0768 179.8335 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 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 60.9029 -57.6327 -176.4512 -167.717 60.9486 71.9093 -59.4251 -47.3643 -178.6987 0.4105 -19.9124 98.5775 112.6996 -128.8105 56.2 -55.1328 12.9493 129.6281 131.6923 -111.6289 -35.7459 -145.9509 71.8344 -38.3706 -86.8676 24.1641 165.4995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0196763220 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:.012,-.4651,-.3515;-.7391,-1.3035,.4816;-.8403,.0177,-1.3815;.5007,.6169,.3799;1.1517,-1.1822,-.9245;-2.2612,.9387,-.822;2.4192,-.6795,-.9906;4.3585,-2.1963,1.064;-.704,2.5577,1.121;-4.3842,-1.0826,.6269;3.4319,-.3192,-1.0261;3.4113,.6407,-.8945;-2.9424,1.3552,-.2497;-2.421,2.0081,.3738;3.9772,-.7336,-.2468;-3.3232,.5811,.3372;-1.6066,2.887,1.2221;-1.8241,2.7107,2.1461;4.7427,-1.3339,.8637;5.6362,-1.5298,.5567;-3.7845,-.5411,1.1551;-3.0051,-1.0963,1.2844;.9352,-1.7351,-1.6844; 0.000000 1.400385 0.000000 1.421396 2.286200 0.000000 1.394408 2.288072 2.293377 0.000000 1.463364 2.359406 2.369901 2.315604 0.000000 2.712902 3.007285 1.783370 3.029279 4.019558 0.000000 2.499830 3.540013 3.356088 2.690688 1.365202 4.955216 0.000000 4.888000 5.207889 6.157046 4.823349 3.907201 7.563499 3.206614 0.000000 3.437733 3.913908 3.568231 2.401515 4.649145 2.970064 4.969236 6.944994 0.000000 4.545891 3.654653 4.219424 5.177955 5.749992 3.269846 7.004657 8.824188 5.199911 0.000000 3.488876 4.543081 4.300171 3.383095 2.440240 5.834068 1.075491 2.958106 5.476569 8.025395 0.000000 3.615585 4.785280 4.324443 3.177432 2.903384 5.680810 1.654193 3.575045 4.967179 8.127319 0.969066 0.000000 3.471719 3.529626 2.736626 3.577247 4.863729 0.982409 5.782473 8.224539 2.887034 2.964796 6.636214 6.426204 0.000000 3.544330 3.715786 3.088892 3.236020 4.962626 1.612162 5.702009 8.007197 1.951489 3.670228 6.452356 6.123214 1.042496 0.000000 3.975672 4.806174 5.006008 3.781913 2.940134 6.484294 1.727263 2.000767 5.883671 8.414189 1.037468 1.621188 7.228076 6.988515 0.000000 3.562680 3.201616 3.071849 3.824318 4.972517 1.612264 6.027284 8.200703 3.373591 1.994391 6.949916 6.846453 1.043361 1.688656 7.440848 0.000000 4.041373 4.342969 3.949533 3.209891 5.364195 2.898807 5.815806 7.838836 0.966039 4.881335 6.381289 5.891069 2.509397 1.468165 6.815077 3.007851 0.000000 4.437885 4.479011 4.545763 3.592781 5.782607 3.484403 6.272028 7.967047 1.526025 4.821963 6.846085 6.398358 2.971174 1.997812 7.158505 3.170930 0.965526 0.000000 4.960899 5.495164 6.167398 4.694034 4.014480 7.553894 3.043831 0.965076 6.699039 9.133381 2.513784 2.960187 8.217784 7.920047 1.476348 8.306815 7.632648 7.818255 0.000000 5.795662 6.379764 6.935105 5.568933 4.735574 8.388330 3.669562 1.527732 7.564707 10.030603 2.971452 3.430312 9.086628 8.801639 2.007924 9.207363 8.509348 8.727191 0.964926 0.000000 4.085234 3.210793 3.926209 4.506080 5.394582 2.901624 6.565781 8.310020 4.369547 0.965322 7.542142 7.574729 2.505753 2.994713 7.889670 1.463339 4.062053 3.924255 8.568881 9.491310 0.000000 3.489625 2.412909 3.610320 4.005442 4.708005 3.021869 5.896826 7.448574 4.321220 1.527896 6.883144 6.995299 2.892646 3.287515 7.157449 1.952512 4.222165 4.078050 7.762797 8.682700 0.965600 0.000000 2.059616 2.771472 2.513242 3.159485 0.964429 4.255609 1.948920 4.414280 5.383845 5.836377 2.944884 3.521340 5.161859 5.432487 3.510596 5.252220 6.022698 6.484755 4.599068 5.211966 5.635933 4.974700 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:-.1577,-.5139,.2816;.4195,-1.3204,-.7071;.692,-.5306,1.421;-.2725,.7963,-.1817;-1.4946,-.9938,.6331;2.3516,.0582,1.1395;-2.5847,-.1856,.7824;-4.6554,-.6026,-1.6302;1.466,2.4385,-.4004;3.9904,-2.0982,-.6924;-3.4649,.4255,.875;-3.1791,1.3456,.9785;3.169,.3851,.7035;2.8992,1.2795,.2408;-4.0251,.3645,.0039;3.3847,-.313,-.0413;2.4289,2.517,-.3939;2.6773,2.498,-1.3267;-4.8149,.2653,-1.2395;-5.753,.2629,-1.0138;3.6072,-1.3073,-1.0917;2.7243,-1.5795,-1.3725;-1.5038,-1.7404,1.2436; 1.3837197 0.3717300 0.3471760 -24.65324 -24.64557 -24.64227 -19.18728 -19.18548 -19.15986 -19.15948 -19.15942 -19.13561 -6.85844 -1.20661 -1.16310 -1.15776 -1.09325 -1.08883 -1.05090 -1.04705 -1.04347 -1.02041 -0.59378 -0.58463 -0.58399 -0.58292 -0.57732 -0.55934 -0.55819 -0.55733 -0.53643 -0.50909 -0.50366 -0.45824 -0.44982 -0.43242 -0.43043 -0.42130 -0.41633 -0.41452 -0.40284 -0.39588 -0.39046 -0.37372 -0.36911 -0.35708 -0.35618 -0.35273 -0.33491 -0.00997 0.00653 0.01984 0.02827 0.05063 0.06114 0.08077 0.09941 0.10142 0.11251 0.11878 0.12214 0.12806 0.14062 0.14251 0.15088 0.15629 0.15813 0.16241 0.17208 0.17352 0.17837 0.18405 0.18900 0.19507 0.20159 0.20832 0.21467 0.21844 0.22378 0.23532 0.24606 0.25247 0.26055 0.26853 0.27443 0.27628 0.28110 0.28284 0.28747 0.30612 0.31591 0.33195 0.33616 0.34032 0.34840 0.35485 0.36400 0.38407 0.39362 0.41720 0.42918 0.43922 0.44573 0.47135 0.47950 0.48284 0.50101 0.50210 0.51179 0.51554 0.52403 0.52791 0.53803 0.55705 0.57624 0.58654 0.60184 0.60646 0.61655 0.62745 0.63868 0.66026 0.75906 0.88102 0.90675 0.91404 0.92692 0.93732 0.94296 0.95782 0.96018 0.98323 0.98949 1.00304 1.00878 1.01029 1.02484 1.03847 1.04414 1.06107 1.07889 1.09795 1.14762 1.17685 1.19365 1.21416 1.23817 1.24172 1.26304 1.28335 1.29742 1.31433 1.32105 1.34355 1.35046 1.36383 1.37783 1.38289 1.40762 1.41893 1.42088 1.42596 1.43530 1.45663 1.46469 1.46477 1.47887 1.48894 1.52429 1.55031 1.56420 1.58994 1.60731 1.61601 1.62817 1.64200 1.65045 1.66820 1.68339 1.72654 1.73547 1.81098 1.83042 1.83439 1.87000 1.91849 1.95556 1.95991 1.97044 1.98304 1.99464 2.01649 2.02988 2.03920 2.06269 2.08169 2.11676 2.20420 2.22531 2.26062 2.27902 2.32192 2.32510 2.35065 2.38773 2.43137 2.53141 2.56259 2.58467 2.60209 2.61042 2.62671 2.65366 2.65709 2.73244 2.76585 2.77871 2.81830 2.87729 3.08906 3.09418 3.12218 3.14030 3.14180 3.15653 3.17647 3.17942 3.24716 3.26490 3.27579 3.28004 3.28497 3.29383 3.29942 3.30370 3.46685 3.49123 3.52233 3.62463 3.67347 3.69392 3.77070 3.79391 3.79969 3.81188 3.82822 3.83062 3.83726 3.84892 3.85531 3.86078 3.87305 3.88358 3.89033 3.89727 3.91576 3.95712 3.97871 4.10035 4.23720 4.25436 4.38806 4.64179 4.65919 4.93129 4.94274 4.95958 5.00823 5.06112 5.15571 5.26825 5.32349 5.35785 5.39645 5.52708 5.57836 5.58039 5.58500 5.67289 5.68179 5.78958 5.88541 6.27756 6.31089 6.39052 6.39822 6.44848 6.48003 6.52858 6.57806 6.60634 14.55594 49.83516 49.84526 49.87272 49.88308 49.89475 49.92548 66.82465 66.83269 66.84541 1-A. -5.6652 -0.6442 -1.5154 5.8996 23.7162 -43.8705 -56.7283 -4.8814 -2.3164 -2.2100 49.3437 -18.2429 -31.1008 -4.8814 -2.3164 -2.2100 -262.0252 -16.8261 -7.6784 13.0021 -44.6024 -54.3116 -7.8793 1.4763 -7.5759 -24.5154 -727.2350 -487.8371 -318.4417 -109.0281 241.5350 -92.7998 -27.2115 2.6248 -5.0762 -368.6327 -472.0458 -103.7388 40.3570 -70.9576 49.4439 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:-.1414,-.7508,-.2346;-1.1893,-1.5663,.2663;-.6862,.0637,-1.2832;.3333,.094,.7962;.9722,-1.5458,-.708;-1.9921,1.1723,-.8637;2.1869,-.8613,-.9842;4.354,-1.3291,1.4154;-.432,1.6905,1.4697;-4.4416,-.7958,.328;3.1057,-.3679,-1.1722;2.9285,.5786,-1.293;-2.6413,1.6171,-.2714;-2.0619,2.0308,.4798;3.7373,-.4818,-.3668;-3.1652,.8363,.1619;-1.0312,2.4571,1.5026;-1.3991,2.4632,2.3968;4.679,-.6487,.8093;5.5479,-.9593,.5187;-3.7004,-.4161,.8191;-2.9532,-1.0263,.6859;.7311,-2.1385,-1.4318; 0.000000 1.419153 0.000000 1.435266 2.304574 0.000000 1.414780 2.314199 2.316106 0.000000 1.447829 2.371034 2.381545 2.315209 0.000000 2.742160 3.069437 1.763603 3.053723 4.024856 0.000000 2.448441 3.668682 3.033114 2.741997 1.421355 4.649075 0.000000 4.823443 5.666125 5.884464 4.309923 3.999124 7.191996 3.267066 0.000000 2.991560 3.553665 3.207816 1.894211 4.145902 2.854372 4.403668 5.659252 0.000000 4.337120 3.342916 4.175855 4.879586 5.562840 3.360647 6.757440 8.878639 4.854132 0.000000 3.401362 4.685342 3.818018 3.431413 2.480896 5.334300 1.059751 3.029573 4.871580 7.706859 0.000000 3.508840 4.897805 3.651255 3.366754 2.946654 4.974841 1.648915 3.606547 4.490205 7.670438 0.970518 0.000000 3.443574 3.539986 2.694311 3.508207 4.822060 0.984993 5.473770 7.775624 2.813889 3.069612 6.146534 5.757182 0.000000 3.454960 3.707631 2.978361 3.096506 4.838352 1.595941 5.344206 7.302703 1.937146 3.698100 5.931924 5.491489 1.034954 0.000000 3.890184 5.084056 4.550220 3.643012 2.982287 5.984005 1.711381 2.067567 5.047251 8.214326 1.029799 1.623700 6.715707 6.376604 0.000000 3.437977 3.112481 2.971629 3.632140 4.852760 1.594045 5.730629 7.924588 3.148114 2.078610 6.523344 6.270281 1.035294 1.656868 7.047039 0.000000 3.755038 4.211979 3.688946 2.818620 4.992374 2.858946 5.249005 6.583552 0.973488 4.857165 5.678826 5.198388 2.538740 1.513382 5.905085 2.996421 0.000000 4.340031 4.562844 4.450646 3.343005 5.597778 3.556525 5.944960 6.960081 1.546501 4.915091 6.406698 5.991153 3.062365 2.073910 6.533956 3.280360 0.966876 0.000000 4.933204 5.964389 5.802789 4.408833 4.104615 7.114711 3.077789 0.967449 5.659594 9.134531 2.545729 2.998397 7.738832 7.261522 1.515962 8.009779 6.537077 7.010541 0.000000 5.742677 6.769137 6.569439 5.327169 4.773445 7.956495 3.683032 1.538201 6.609441 9.992635 3.028753 3.536755 8.621186 8.176296 2.071370 8.903312 7.478203 7.968719 0.967331 0.000000 3.726826 2.816792 3.706147 4.065880 5.043994 2.876373 6.173373 8.127946 3.942596 0.966799 7.091626 7.028055 2.538683 2.964369 7.531926 1.512273 3.980870 4.009468 8.382712 9.269103 0.000000 2.971417 1.891798 3.194451 3.473871 4.197783 2.856367 5.407069 7.349759 3.788383 1.548125 6.371487 6.409833 2.828627 3.191060 6.794575 1.946471 4.061381 4.185554 7.642534 8.502931 0.973891 0.000000 2.029806 2.626578 2.623081 3.179062 0.966006 4.324344 1.987643 4.678392 4.942982 5.626424 2.973397 3.497250 5.179220 5.370178 3.593814 5.154643 5.730242 6.353828 4.777868 5.328803 5.260383 4.392651 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:-.0299,-.7605,-.023;.8667,-1.4833,-.8522;.5845,-.622,1.2667;-.2402,.5288,-.5663;-1.3156,-1.4194,.0726;2.1172,.246,1.354;-2.3839,-.6773,.6456;-4.4045,.4261,-1.6724;.884,2.0509,-.4814;4.2023,-1.4888,-.6302;-3.1952,-.1282,1.0495;-2.8396,.6085,1.5718;2.8879,.7512,1.0062;2.4658,1.5648,.5257;-3.7712,.259,.2887;3.2748,.143,.263;1.6271,2.6053,-.1844;2.0579,2.9191,-.9911;-4.6314,.8283,-.8223;-5.5654,.6191,-.6818;3.5948,-.7827,-.8892;2.731,-1.2118,-1.0244;-1.2577,-2.3042,.4561; 1.3402716 0.4245863 0.3805161 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= 304 304 304 304 304 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= 1.98D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 -2.22885604e+00 -2.53464691e-01 -5.96199471e-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 0.005981637 -0.004153957 -0.003284206 -0.006048571 -0.004391407 0.004973787 -0.005662275 0.002902280 -0.006081990 0.003016614 0.007250827 0.005254987 -0.000341581 -0.001010975 -0.000848388 0.000540141 -0.000209720 -0.000634919 -0.000707229 0.000302021 0.000795352 -0.001584537 -0.002338389 0.001563231 0.003742764 -0.001389078 -0.001306418 -0.002514114 -0.001160367 -0.000843992 0.001461907 0.000859212 -0.000061560 0.000442751 0.001112616 -0.000490282 0.000835706 -0.000118135 -0.000467841 -0.001782105 -0.001788337 -0.001146651 -0.001700657 0.001149052 -0.001602421 0.000612135 0.001979488 -0.001614746 0.000026797 0.001950139 0.000553042 -0.001319215 0.000451797 0.002539037 0.000408477 0.000446196 0.000907811 0.003107849 0.000114677 -0.000397832 -0.001347433 0.000117386 0.001323507 0.004106417 -0.001600997 0.000816630 -0.001275480 -0.000474328 0.000053859 0.007250827 0.002488716 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.016320428510 -784.016320779397 -0.000000350887 -784.016320776526 0.000000002871 -784.016320785534 -0.000000009008 -784.016320785585 -0.000000000051 -784.016320785605 -0.000000000020 -784.016320786 6 7.814086182601e+02 -3.183164249562e+03 9.490583568245e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30081.900S Wed Jun 28 22:04:11 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.126413 -0.490863 -0.473271 -0.502655 -0.883489 0.395668 0.612184 0.343104 0.341364 0.338135 -0.631216 0.356749 -0.668564 0.541551 0.549992 0.541785 -0.604142 0.329959 -0.636240 0.347727 -0.620777 0.347541 0.339046 1.00000 -24.65605 -24.65504 -24.65322 -19.19501 -19.19467 -19.15742 -19.15218 -19.15190 -19.13983 -6.86843 -1.20948 -1.16704 -1.16483 -1.09892 -1.09594 -1.04341 -1.04083 -1.03603 -1.02561 -0.59777 -0.59091 -0.58991 -0.58418 -0.58129 -0.55729 -0.55622 -0.55346 -0.53905 -0.51345 -0.50655 -0.45672 -0.44979 -0.43627 -0.43285 -0.42486 -0.41455 -0.41368 -0.40603 -0.40171 -0.39676 -0.38179 -0.37571 -0.35580 -0.35103 -0.34846 -0.34057 -0.00973 0.00905 0.02110 0.02974 0.04814 0.06748 0.08278 0.09416 0.10451 0.11974 0.12316 0.12481 0.12692 0.14541 0.14890 0.14961 0.15637 0.16099 0.16247 0.16587 0.17278 0.18030 0.18580 0.19220 0.20136 0.20473 0.20670 0.21033 0.22594 0.23360 0.24230 0.24613 0.25534 0.26139 0.26685 0.27616 0.27841 0.28631 0.28700 0.29768 0.30415 0.30611 0.31429 0.32457 0.33859 0.34549 0.35344 0.35910 0.36957 0.40412 0.41167 0.44221 0.46462 0.47045 0.47646 0.48756 0.49329 0.49645 0.50060 0.50871 0.51636 0.52819 0.53895 0.54590 0.54776 0.56960 0.58003 0.59241 0.60397 0.60896 0.62903 0.64336 0.66543 0.76539 0.90448 0.91352 0.92187 0.93337 0.94662 0.95482 0.95914 0.96460 0.98491 0.99949 1.00372 1.01195 1.01943 1.03119 1.04219 1.06286 1.07228 1.08537 1.10366 1.16909 1.17585 1.19340 1.21137 1.21899 1.24776 1.25711 1.26908 1.28329 1.30475 1.32088 1.33540 1.35268 1.35815 1.37076 1.38133 1.39759 1.40731 1.41139 1.41739 1.42733 1.43691 1.45249 1.46110 1.47187 1.48633 1.52622 1.53263 1.56521 1.59161 1.59655 1.60040 1.61542 1.64016 1.64437 1.67272 1.70161 1.71498 1.75108 1.80914 1.82724 1.83575 1.85681 1.90871 1.94347 1.95961 1.96919 1.98854 2.00141 2.00836 2.04623 2.05427 2.11014 2.17379 2.18958 2.20477 2.21247 2.25639 2.27409 2.31556 2.34294 2.37217 2.40739 2.42988 2.51999 2.55876 2.58439 2.59113 2.62468 2.66300 2.67217 2.69025 2.73819 2.75320 2.76705 2.79493 2.87282 3.10114 3.10440 3.11309 3.12129 3.13227 3.16052 3.16794 3.18438 3.23812 3.25403 3.25882 3.27598 3.28000 3.28532 3.29136 3.32156 3.44978 3.50444 3.51880 3.64845 3.67675 3.68404 3.76611 3.78804 3.80199 3.81394 3.81942 3.82411 3.83373 3.83695 3.84464 3.85271 3.85527 3.88934 3.89134 3.89705 3.91086 3.94661 3.95482 4.08214 4.20610 4.22746 4.36310 4.63701 4.65875 4.93942 4.94933 4.95568 5.00617 5.07222 5.16233 5.26671 5.33174 5.34410 5.38231 5.51695 5.57920 5.59975 5.60416 5.63988 5.65370 5.70724 5.81869 6.28758 6.29104 6.38291 6.39684 6.47893 6.49350 6.57370 6.60093 6.63577 14.53100 49.82968 49.84219 49.87291 49.87525 49.89681 49.93446 66.82051 66.82379 66.83861 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 1.087655 -0.493469 -0.479620 -0.480673 -0.800074 0.386393 0.581472 0.343363 0.343221 0.346208 -0.611161 0.364796 -0.571657 0.504905 0.552180 0.504662 -0.639194 0.334759 -0.646035 0.346442 -0.666071 0.359784 0.332112 1.00000 -2.12291407e+00 -1.60067259e-02 9.56315405e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3959 -0.0407 0.2431 5.4015 17.6745 -49.8163 -55.3371 -2.3169 1.4675 -4.7013 46.8341 -20.6567 -26.1775 -2.3169 1.4675 -4.7013 -191.8021 -18.6856 -3.5508 27.9467 -17.1566 -38.4771 -29.4204 12.3716 -8.8617 -15.1042 -583.2694 -538.1892 -266.3090 -190.1356 210.0946 38.3034 -61.5772 29.0148 -4.2399 -405.5007 -368.3974 -128.6037 9.7610 -66.5598 -5.8271 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0163208 3.196E-9 1.153E-5 33.0963992,-17.1976665,-15.8987326,-9.4442524,-1.485471,4.0694876 C01 [X(B1F3H13O6)] 2.0702758 -0.4029318 -0.2603263 -0.000037654 0.000028083 -0.000006385 0.000010006 -0.000008851 -0.000010383 0.000005314 -0.000017932 0.000023321 0.000006758 -0.000002407 0.000000237 0.000023121 -0.000006444 0.000000367 0.000008683 0.000021221 -0.000016146 -0.000005433 -0.000005842 -0.000008850 -0.000005289 -0.000001552 -0.000002427 -0.000005317 -0.000005283 0.000001043 0.000002658 -0.000000887 -0.000004289 0.000005149 0.000015967 -0.000005316 -0.000002979 -0.000000577 -0.000002257 -0.000015152 -0.000022688 0.000012330 0.000021875 0.000004120 0.000012662 0.000007947 0.000004266 0.000019684 -0.000001460 -0.000002139 -0.000008621 -0.000018716 0.000008216 0.000007017 -0.000001044 -0.000008766 0.000009355 0.000001929 0.000002461 -0.000009263 0.000001819 0.000003288 -0.000001534 -0.000017660 -0.000009839 0.000009951 0.000010925 -0.000000956 -0.000008727 0.000004521 0.000006540 -0.000011768 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:-.1414,-.7508,-.2346;-1.1893,-1.5663,.2663;-.6862,.0637,-1.2832;.3333,.094,.7962;.9722,-1.5458,-.708;-1.9921,1.1723,-.8637;2.1869,-.8613,-.9842;4.354,-1.3291,1.4154;-.432,1.6905,1.4697;-4.4416,-.7958,.328;3.1057,-.3679,-1.1722;2.9285,.5786,-1.293;-2.6413,1.6171,-.2714;-2.0619,2.0308,.4798;3.7373,-.4818,-.3668;-3.1652,.8363,.1619;-1.0312,2.457,1.5026;-1.3991,2.4632,2.3968;4.679,-.6487,.8093;5.5479,-.9593,.5187;-3.7004,-.4161,.8191;-2.9532,-1.0263,.6859;.7311,-2.1385,-1.4318; Gaussian 16 GINC-DEPAZ10 LAMSABHI Optimization basicity/ CONF44 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:-.1414,-.7508,-.2346;-1.1893,-1.5663,.2663;-.6862,.0637,-1.2832;.3333,.094,.7962;.9722,-1.5458,-.708;-1.9921,1.1723,-.8637;2.1869,-.8613,-.9842;4.354,-1.3291,1.4154;-.432,1.6905,1.4697;-4.4416,-.7958,.328;3.1057,-.3679,-1.1722;2.9285,.5786,-1.293;-2.6413,1.6171,-.2714;-2.0619,2.0308,.4798;3.7373,-.4818,-.3668;-3.1652,.8363,.1619;-1.0312,2.4571,1.5026;-1.3991,2.4632,2.3968;4.679,-.6487,.8093;5.5479,-.9593,.5187;-3.7004,-.4161,.8191;-2.9532,-1.0263,.6859;.7311,-2.1385,-1.4318; Optimization basicity/ CONF44 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/CONF44/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 1.4192 1.4353 1.4148 1.4478 1.7636 1.4214 0.966 0.985 1.0598 0.9674 0.9735 0.9668 0.9705 1.0298 1.035 1.0353 1.5134 1.516 1.5123 0.9669 0.9673 0.9739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 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 6 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 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.6782 109.4923 111.5825 108.7103 111.3869 107.9475 117.6477 117.1546 112.9505 111.2953 156.1995 108.5365 109.9651 108.4927 104.3607 104.1602 106.322 100.0568 105.6917 111.5708 110.7817 105.3155 111.1184 112.075 105.8251 100.8272 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 9 1 2 1 9 1 2 1 -1 -1 -1 -1 -2 -2 -2 -2 180.4409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.0544 180.5625 170.4555 178.4642 178.0768 179.8335 178.0222 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 60.9029 -57.6327 -176.4512 -167.717 60.9486 71.9093 -59.4251 -47.3643 -178.6987 0.4105 -19.9124 98.5775 112.6996 -128.8105 56.2 -55.1328 12.9493 129.6281 131.6923 -111.6289 -35.7459 -145.9509 71.8344 -38.3706 -86.8676 24.1641 165.4995 -83.4688 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00079 0.00091 0.00110 0.00189 0.00222 0.00269 0.00483 0.00878 0.01037 0.01171 0.01286 0.01409 0.01748 0.01850 0.02260 0.02501 0.02531 0.02598 0.02849 0.02908 0.03022 0.03470 0.03705 0.03859 0.04214 0.04571 0.04661 0.04920 0.04990 0.05603 0.05994 0.07606 0.08165 0.08387 0.08570 0.08790 0.08918 0.09417 0.09583 0.10145 0.10913 0.13633 0.17333 0.19025 0.25004 0.25992 0.29310 0.31104 0.32692 0.35222 0.35320 0.38620 0.44056 0.46159 0.48707 0.49445 0.51010 0.51969 0.52099 0.52201 0.52319 0.52496 0.86765 Angle between quadratic step and forces= 78.65 degrees. 1 2 3 0.00178530 0.00000729 0.00000000 0.00000259 0.00000003 0.00000003 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.68181 2.71226 2.67355 2.73600 3.33273 2.68597 1.82549 1.86137 2.00264 1.82821 1.83963 1.82699 1.83401 1.94604 1.95578 1.95642 2.85988 2.86475 2.85778 1.82713 1.82799 1.84039 1.87934 1.91100 1.94748 1.89735 1.94407 1.88404 2.05334 2.04473 1.97136 1.94247 2.72620 1.89432 1.91925 1.89355 1.82144 1.81794 1.85567 1.74632 1.84467 1.94728 1.93351 1.83810 1.93938 1.95608 1.84700 1.75977 3.14929 2.96801 3.15141 2.97501 3.11479 3.10803 3.13869 3.10707 1.06296 -1.00588 -3.07965 -2.92721 1.06375 1.25505 -1.03716 -0.82666 -3.11888 0.00716 -0.34754 1.72050 1.96698 -2.24817 0.98088 -0.96225 0.22601 2.26244 2.29846 -1.94829 -0.62388 -2.54732 1.25375 -0.66969 -1.51613 0.42174 2.88851 -1.45681 -0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00006 0.00002 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00004 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00001 0.00022 0.00099 -0.00037 0.00002 -0.00005 0.00017 0.00001 0.00001 -0.00001 -0.00002 0.00009 0.00030 -0.00015 -0.00119 -0.00035 0.00065 0.00002 0.00000 0.00003 0.00004 0.00005 -0.00016 0.00009 -0.00003 0.00001 0.00071 0.00026 -0.00014 -0.00055 -0.00130 0.00001 -0.00004 0.00013 0.00020 0.00014 -0.00022 -0.00020 -0.00005 0.00007 -0.00030 0.00003 0.00004 -0.00036 -0.00005 -0.00021 0.00008 0.00071 -0.00006 0.00023 -0.00021 0.00066 -0.00052 -0.00060 0.00178 0.00164 0.00159 -0.00054 0.00018 -0.00046 0.00025 -0.00056 0.00015 -0.00528 0.00093 0.00107 0.00047 0.00061 0.00337 0.00348 -0.00025 -0.00050 -0.00008 -0.00033 0.00051 0.00065 0.00081 0.00095 0.00105 0.00087 0.00084 0.00066 0.00000 -0.00023 -0.00001 0.00022 0.00099 -0.00037 0.00002 -0.00005 0.00017 0.00001 0.00001 -0.00001 -0.00002 0.00009 0.00030 -0.00015 -0.00119 -0.00035 0.00065 0.00002 0.00000 0.00003 0.00004 0.00005 -0.00016 0.00009 -0.00003 0.00001 0.00071 0.00026 -0.00014 -0.00055 -0.00130 0.00001 -0.00004 0.00013 0.00020 0.00014 -0.00022 -0.00020 -0.00005 0.00007 -0.00030 0.00003 0.00004 -0.00036 -0.00005 -0.00021 0.00008 0.00071 -0.00006 0.00023 -0.00021 0.00066 -0.00052 -0.00060 0.00178 0.00164 0.00159 -0.00054 0.00018 -0.00046 0.00025 -0.00056 0.00015 -0.00528 0.00093 0.00107 0.00047 0.00061 0.00337 0.00348 -0.00025 -0.00050 -0.00008 -0.00033 0.00051 0.00065 0.00081 0.00095 0.00105 0.00087 0.00084 0.00066 2.68181 2.71203 2.67353 2.73622 3.33371 2.68560 1.82551 1.86131 2.00281 1.82822 1.83963 1.82698 1.83399 1.94613 1.95608 1.95627 2.85869 2.86440 2.85843 1.82715 1.82799 1.84041 1.87938 1.91105 1.94732 1.89745 1.94404 1.88405 2.05405 2.04500 1.97121 1.94192 2.72490 1.89433 1.91921 1.89369 1.82164 1.81808 1.85545 1.74612 1.84462 1.94734 1.93321 1.83813 1.93942 1.95571 1.84695 1.75956 3.14937 2.96872 3.15135 2.97524 3.11458 3.10868 3.13817 3.10647 1.06474 -1.00424 -3.07806 -2.92775 1.06393 1.25459 -1.03691 -0.82723 -3.11873 0.00188 -0.34661 1.72157 1.96745 -2.24756 0.98425 -0.95877 0.22575 2.26193 2.29838 -1.94862 -0.62338 -2.54667 1.25455 -0.66874 -1.51508 0.42261 2.88935 -1.45615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.006676 0.001790 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.388820e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 668.6899826999 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) -0.0207426461 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.419153 0.000000 1.435266 2.304574 0.000000 1.414780 2.314199 2.316106 0.000000 1.447829 2.371034 2.381545 2.315209 0.000000 2.742160 3.069437 1.763603 3.053723 4.024856 0.000000 2.448441 3.668682 3.033114 2.741997 1.421355 4.649075 0.000000 4.823443 5.666125 5.884464 4.309923 3.999124 7.191996 3.267066 0.000000 2.991560 3.553665 3.207816 1.894211 4.145902 2.854372 4.403668 5.659252 0.000000 4.337120 3.342916 4.175855 4.879586 5.562840 3.360647 6.757440 8.878639 4.854132 0.000000 3.401362 4.685342 3.818018 3.431413 2.480896 5.334300 1.059751 3.029573 4.871580 7.706859 0.000000 3.508840 4.897805 3.651255 3.366754 2.946654 4.974841 1.648915 3.606547 4.490205 7.670438 0.970518 0.000000 3.443574 3.539986 2.694311 3.508207 4.822060 0.984993 5.473770 7.775624 2.813889 3.069612 6.146534 5.757182 0.000000 3.454960 3.707631 2.978361 3.096506 4.838352 1.595941 5.344206 7.302703 1.937146 3.698100 5.931924 5.491489 1.034954 0.000000 3.890184 5.084056 4.550220 3.643012 2.982287 5.984005 1.711381 2.067567 5.047251 8.214326 1.029799 1.623700 6.715707 6.376604 0.000000 3.437977 3.112481 2.971629 3.632140 4.852760 1.594045 5.730629 7.924588 3.148114 2.078610 6.523344 6.270281 1.035294 1.656868 7.047039 0.000000 3.755038 4.211979 3.688946 2.818620 4.992374 2.858946 5.249005 6.583552 0.973488 4.857165 5.678826 5.198388 2.538740 1.513382 5.905085 2.996421 0.000000 4.340031 4.562844 4.450646 3.343005 5.597778 3.556525 5.944960 6.960081 1.546501 4.915091 6.406698 5.991153 3.062365 2.073910 6.533956 3.280360 0.966876 0.000000 4.933204 5.964389 5.802789 4.408833 4.104615 7.114711 3.077789 0.967449 5.659594 9.134531 2.545729 2.998397 7.738832 7.261522 1.515962 8.009779 6.537077 7.010541 0.000000 5.742677 6.769137 6.569439 5.327169 4.773445 7.956495 3.683032 1.538201 6.609441 9.992635 3.028753 3.536755 8.621186 8.176296 2.071370 8.903312 7.478203 7.968719 0.967331 0.000000 3.726826 2.816792 3.706147 4.065880 5.043994 2.876373 6.173373 8.127946 3.942596 0.966799 7.091626 7.028055 2.538683 2.964369 7.531926 1.512273 3.980870 4.009468 8.382712 9.269103 0.000000 2.971417 1.891798 3.194451 3.473871 4.197783 2.856367 5.407069 7.349759 3.788383 1.548125 6.371487 6.409833 2.828627 3.191060 6.794575 1.946471 4.061381 4.185554 7.642534 8.502931 0.973891 0.000000 2.029806 2.626578 2.623081 3.179062 0.966006 4.324344 1.987643 4.678392 4.942982 5.626424 2.973397 3.497250 5.179220 5.370178 3.593814 5.154643 5.730242 6.353828 4.777868 5.328803 5.260383 4.392651 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:-.0299,-.7605,-.023;.8667,-1.4833,-.8522;.5845,-.622,1.2667;-.2402,.5288,-.5663;-1.3156,-1.4194,.0726;2.1172,.246,1.354;-2.3839,-.6773,.6456;-4.4045,.4261,-1.6724;.884,2.0509,-.4814;4.2023,-1.4888,-.6302;-3.1952,-.1282,1.0495;-2.8396,.6085,1.5718;2.8879,.7512,1.0062;2.4658,1.5648,.5257;-3.7712,.259,.2887;3.2748,.143,.263;1.6271,2.6053,-.1844;2.0579,2.9191,-.9911;-4.6314,.8283,-.8223;-5.5654,.6191,-.6818;3.5948,-.7827,-.8892;2.731,-1.2118,-1.0244;-1.2577,-2.3042,.4561; 1.3402716 0.4245863 0.3805161 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= 1.98D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016320785603 -784.016320786 1 7.814086163959e+02 -3.183164238927e+03 9.490583480539e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.84D+01 1.03D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.72D+00 1.48D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.79D-02 1.66D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.29D-05 7.65D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.66D-08 2.77D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.20D-10 1.06D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.76D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.226 -3.668 78.320 0.160 0.131 75.155 76.674 -2.771 74.693 0.006 0.073 72.360 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6450.600S Wed Jun 28 22:17:42 2023 -24.65605 -24.65504 -24.65322 -19.19501 -19.19467 -19.15742 -19.15218 -19.15190 -19.13983 -6.86843 -1.20948 -1.16704 -1.16483 -1.09892 -1.09594 -1.04341 -1.04083 -1.03603 -1.02561 -0.59777 -0.59091 -0.58991 -0.58418 -0.58129 -0.55729 -0.55622 -0.55346 -0.53905 -0.51345 -0.50655 -0.45672 -0.44979 -0.43627 -0.43285 -0.42486 -0.41455 -0.41368 -0.40603 -0.40171 -0.39676 -0.38179 -0.37571 -0.35580 -0.35103 -0.34846 -0.34057 -0.00973 0.00905 0.02110 0.02974 0.04814 0.06748 0.08278 0.09416 0.10451 0.11974 0.12316 0.12481 0.12692 0.14541 0.14890 0.14961 0.15637 0.16099 0.16247 0.16587 0.17278 0.18030 0.18580 0.19220 0.20136 0.20473 0.20670 0.21033 0.22594 0.23360 0.24230 0.24613 0.25534 0.26139 0.26685 0.27616 0.27841 0.28631 0.28700 0.29768 0.30415 0.30611 0.31429 0.32457 0.33859 0.34549 0.35344 0.35910 0.36957 0.40412 0.41167 0.44221 0.46462 0.47045 0.47646 0.48756 0.49329 0.49645 0.50060 0.50871 0.51636 0.52819 0.53895 0.54590 0.54776 0.56960 0.58003 0.59241 0.60397 0.60896 0.62903 0.64336 0.66543 0.76539 0.90448 0.91352 0.92187 0.93337 0.94662 0.95482 0.95914 0.96460 0.98491 0.99949 1.00372 1.01195 1.01943 1.03119 1.04219 1.06286 1.07228 1.08537 1.10366 1.16909 1.17585 1.19340 1.21137 1.21899 1.24776 1.25711 1.26908 1.28329 1.30475 1.32088 1.33540 1.35268 1.35815 1.37076 1.38133 1.39759 1.40731 1.41139 1.41739 1.42733 1.43691 1.45249 1.46110 1.47187 1.48633 1.52622 1.53263 1.56521 1.59161 1.59655 1.60040 1.61542 1.64016 1.64437 1.67272 1.70161 1.71498 1.75108 1.80914 1.82724 1.83575 1.85681 1.90871 1.94347 1.95961 1.96919 1.98854 2.00141 2.00836 2.04623 2.05427 2.11014 2.17379 2.18958 2.20477 2.21247 2.25639 2.27409 2.31556 2.34294 2.37217 2.40739 2.42988 2.51999 2.55876 2.58439 2.59113 2.62468 2.66300 2.67217 2.69025 2.73819 2.75320 2.76705 2.79493 2.87282 3.10114 3.10440 3.11309 3.12129 3.13227 3.16052 3.16794 3.18438 3.23812 3.25403 3.25882 3.27598 3.28000 3.28532 3.29136 3.32156 3.44978 3.50444 3.51880 3.64845 3.67675 3.68404 3.76611 3.78804 3.80199 3.81394 3.81942 3.82411 3.83373 3.83695 3.84464 3.85271 3.85527 3.88934 3.89134 3.89705 3.91086 3.94661 3.95482 4.08214 4.20610 4.22746 4.36310 4.63701 4.65875 4.93942 4.94933 4.95568 5.00617 5.07222 5.16233 5.26671 5.33174 5.34410 5.38231 5.51695 5.57920 5.59975 5.60416 5.63988 5.65370 5.70724 5.81869 6.28758 6.29104 6.38291 6.39684 6.47893 6.49350 6.57370 6.60093 6.63577 14.53100 49.82968 49.84219 49.87291 49.87525 49.89681 49.93446 66.82051 66.82379 66.83861 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 1.087655 -0.493469 -0.479620 -0.480673 -0.800074 0.386393 0.581472 0.343363 0.343221 0.346208 -0.611161 0.364796 -0.571657 0.504905 0.552180 0.504662 -0.639194 0.334759 -0.646035 0.346443 -0.666071 0.359784 0.332112 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 1.087655 -0.493469 -0.479620 -0.480673 -0.467962 0.887287 0.824303 0.038786 0.043771 0.039922 1.00000 -2.12291403e+00 -1.60068105e-02 9.56314416e-02 8.12264829e+01 -3.66797396e+00 7.83203308e+01 1.60293291e-01 1.31225366e-01 7.51546429e+01 -15.4945 -0.0006 -0.0003 0.0004 14.7848 18.5567 25.1063 31.1000 39.5978 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 -784.0163208 7.391E-10 1.154E-5 0.1724238 0.1909429 -783.8253778 -783.8244337 -783.8920345 33.0963987,-17.1976661,-15.8987326,-9.4442524,-1.4854706,4.0694872 C01 [X(B1F3H13O6)] 2.0702758 -0.4029319 -0.2603263 2.4812268 -0.0723883 -0.0866787 -0.1556535 2.2986398 0.0463883 -0.0806318 0.0019211 2.2430617 -1.2311073 -0.2535231 0.2626017 -0.2542447 -0.8188365 0.1202008 0.2673603 0.138594 -0.6854476 -0.8907835 0.3136333 -0.1340488 0.3406123 -0.9462223 0.2301761 -0.1825338 0.2642023 -0.93455 -0.6959388 -0.0762907 -0.1243622 -0.0523752 -0.965816 -0.38084 -0.1173688 -0.3757646 -0.9778385 -1.6459328 0.0790241 0.3034363 0.0596556 -1.1348844 -0.0642924 0.3224121 -0.0474343 -0.8389936 0.6616569 -0.2336666 -0.1136318 -0.2246942 0.5626128 0.0651156 -0.1742085 0.1150863 0.5365993 1.611845 0.6113766 -0.1834368 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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:-.1414,-.7508,-.2346;-1.1893,-1.5663,.2663;-.6862,.0637,-1.2832;.3333,.094,.7962;.9722,-1.5458,-.708;-1.9921,1.1723,-.8637;2.1869,-.8613,-.9842;4.354,-1.3291,1.4154;-.432,1.6905,1.4697;-4.4416,-.7958,.328;3.1057,-.3679,-1.1722;2.9285,.5786,-1.293;-2.6413,1.6171,-.2714;-2.0619,2.0308,.4798;3.7373,-.4818,-.3668;-3.1652,.8363,.1619;-1.0312,2.457,1.5026;-1.3991,2.4632,2.3968;4.679,-.6487,.8093;5.5479,-.9593,.5187;-3.7004,-.4161,.8191;-2.9532,-1.0263,.6859;.7311,-2.1385,-1.4318; 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:-.1414,-.7508,-.2346;-1.1893,-1.5663,.2663;-.6862,.0637,-1.2832;.3333,.094,.7962;.9722,-1.5458,-.708;-1.9921,1.1723,-.8637;2.1869,-.8613,-.9842;4.354,-1.3291,1.4154;-.432,1.6905,1.4697;-4.4416,-.7958,.328;3.1057,-.3679,-1.1722;2.9285,.5786,-1.293;-2.6413,1.6171,-.2714;-2.0619,2.0308,.4798;3.7373,-.4818,-.3668;-3.1652,.8363,.1619;-1.0312,2.4571,1.5026;-1.3991,2.4632,2.3968;4.679,-.6487,.8093;5.5479,-.9593,.5187;-3.7004,-.4161,.8191;-2.9532,-1.0263,.6859;.7311,-2.1385,-1.4318; 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/ CONF44 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 46 668.6899826999 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) -0.0207426461 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.419153 0.000000 1.435266 2.304574 0.000000 1.414780 2.314199 2.316106 0.000000 1.447829 2.371034 2.381545 2.315209 0.000000 2.742160 3.069437 1.763603 3.053723 4.024856 0.000000 2.448441 3.668682 3.033114 2.741997 1.421355 4.649075 0.000000 4.823443 5.666125 5.884464 4.309923 3.999124 7.191996 3.267066 0.000000 2.991560 3.553665 3.207816 1.894211 4.145902 2.854372 4.403668 5.659252 0.000000 4.337120 3.342916 4.175855 4.879586 5.562840 3.360647 6.757440 8.878639 4.854132 0.000000 3.401362 4.685342 3.818018 3.431413 2.480896 5.334300 1.059751 3.029573 4.871580 7.706859 0.000000 3.508840 4.897805 3.651255 3.366754 2.946654 4.974841 1.648915 3.606547 4.490205 7.670438 0.970518 0.000000 3.443574 3.539986 2.694311 3.508207 4.822060 0.984993 5.473770 7.775624 2.813889 3.069612 6.146534 5.757182 0.000000 3.454960 3.707631 2.978361 3.096506 4.838352 1.595941 5.344206 7.302703 1.937146 3.698100 5.931924 5.491489 1.034954 0.000000 3.890184 5.084056 4.550220 3.643012 2.982287 5.984005 1.711381 2.067567 5.047251 8.214326 1.029799 1.623700 6.715707 6.376604 0.000000 3.437977 3.112481 2.971629 3.632140 4.852760 1.594045 5.730629 7.924588 3.148114 2.078610 6.523344 6.270281 1.035294 1.656868 7.047039 0.000000 3.755038 4.211979 3.688946 2.818620 4.992374 2.858946 5.249005 6.583552 0.973488 4.857165 5.678826 5.198388 2.538740 1.513382 5.905085 2.996421 0.000000 4.340031 4.562844 4.450646 3.343005 5.597778 3.556525 5.944960 6.960081 1.546501 4.915091 6.406698 5.991153 3.062365 2.073910 6.533956 3.280360 0.966876 0.000000 4.933204 5.964389 5.802789 4.408833 4.104615 7.114711 3.077789 0.967449 5.659594 9.134531 2.545729 2.998397 7.738832 7.261522 1.515962 8.009779 6.537077 7.010541 0.000000 5.742677 6.769137 6.569439 5.327169 4.773445 7.956495 3.683032 1.538201 6.609441 9.992635 3.028753 3.536755 8.621186 8.176296 2.071370 8.903312 7.478203 7.968719 0.967331 0.000000 3.726826 2.816792 3.706147 4.065880 5.043994 2.876373 6.173373 8.127946 3.942596 0.966799 7.091626 7.028055 2.538683 2.964369 7.531926 1.512273 3.980870 4.009468 8.382712 9.269103 0.000000 2.971417 1.891798 3.194451 3.473871 4.197783 2.856367 5.407069 7.349759 3.788383 1.548125 6.371487 6.409833 2.828627 3.191060 6.794575 1.946471 4.061381 4.185554 7.642534 8.502931 0.973891 0.000000 2.029806 2.626578 2.623081 3.179062 0.966006 4.324344 1.987643 4.678392 4.942982 5.626424 2.973397 3.497250 5.179220 5.370178 3.593814 5.154643 5.730242 6.353828 4.777868 5.328803 5.260383 4.392651 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:-.0299,-.7605,-.023;.8667,-1.4833,-.8522;.5845,-.622,1.2667;-.2402,.5288,-.5663;-1.3156,-1.4194,.0726;2.1172,.246,1.354;-2.3839,-.6773,.6456;-4.4045,.4261,-1.6724;.884,2.0509,-.4814;4.2023,-1.4888,-.6302;-3.1952,-.1282,1.0495;-2.8396,.6085,1.5718;2.8879,.7512,1.0062;2.4658,1.5648,.5257;-3.7712,.259,.2887;3.2748,.143,.263;1.6271,2.6053,-.1844;2.0579,2.9191,-.9911;-4.6314,.8283,-.8223;-5.5654,.6191,-.6818;3.5948,-.7827,-.8892;2.731,-1.2118,-1.0244;-1.2577,-2.3042,.4561; 1.3402716 0.4245863 0.3805161 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= 1.98D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016320785609 -784.016320786 1 7.814086184578e+02 -3.183164238652e+03 9.490583457165e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT127.500S Wed Jun 28 22:17:59 2023 -24.65605 -24.65504 -24.65322 -19.19501 -19.19467 -19.15742 -19.15218 -19.15190 -19.13983 -6.86843 -1.20948 -1.16704 -1.16483 -1.09892 -1.09594 -1.04341 -1.04083 -1.03603 -1.02561 -0.59777 -0.59091 -0.58991 -0.58418 -0.58129 -0.55729 -0.55622 -0.55346 -0.53905 -0.51345 -0.50655 -0.45672 -0.44979 -0.43627 -0.43285 -0.42486 -0.41455 -0.41368 -0.40603 -0.40171 -0.39676 -0.38179 -0.37571 -0.35580 -0.35103 -0.34846 -0.34057 -0.00973 0.00905 0.02110 0.02974 0.04814 0.06748 0.08278 0.09416 0.10451 0.11974 0.12316 0.12481 0.12692 0.14541 0.14890 0.14961 0.15637 0.16099 0.16247 0.16587 0.17278 0.18030 0.18580 0.19220 0.20136 0.20473 0.20670 0.21033 0.22594 0.23360 0.24230 0.24613 0.25534 0.26139 0.26685 0.27616 0.27841 0.28631 0.28700 0.29768 0.30415 0.30611 0.31429 0.32457 0.33859 0.34549 0.35344 0.35910 0.36957 0.40412 0.41167 0.44221 0.46462 0.47045 0.47646 0.48756 0.49329 0.49645 0.50060 0.50871 0.51636 0.52819 0.53895 0.54590 0.54776 0.56960 0.58003 0.59241 0.60397 0.60896 0.62903 0.64336 0.66543 0.76539 0.90448 0.91352 0.92187 0.93337 0.94662 0.95482 0.95914 0.96460 0.98491 0.99949 1.00372 1.01195 1.01943 1.03119 1.04219 1.06286 1.07228 1.08537 1.10366 1.16909 1.17585 1.19340 1.21137 1.21899 1.24776 1.25711 1.26908 1.28329 1.30475 1.32088 1.33540 1.35268 1.35815 1.37076 1.38133 1.39759 1.40731 1.41139 1.41739 1.42733 1.43691 1.45249 1.46110 1.47187 1.48633 1.52622 1.53263 1.56521 1.59161 1.59655 1.60040 1.61542 1.64016 1.64437 1.67272 1.70161 1.71498 1.75108 1.80914 1.82724 1.83575 1.85681 1.90871 1.94347 1.95961 1.96919 1.98854 2.00141 2.00836 2.04623 2.05427 2.11014 2.17379 2.18958 2.20477 2.21247 2.25639 2.27409 2.31556 2.34294 2.37217 2.40739 2.42988 2.51999 2.55876 2.58439 2.59113 2.62468 2.66300 2.67217 2.69025 2.73819 2.75320 2.76705 2.79493 2.87282 3.10114 3.10440 3.11309 3.12129 3.13227 3.16052 3.16794 3.18438 3.23812 3.25403 3.25882 3.27598 3.28000 3.28532 3.29136 3.32156 3.44978 3.50444 3.51880 3.64845 3.67675 3.68404 3.76611 3.78804 3.80199 3.81394 3.81942 3.82411 3.83373 3.83695 3.84464 3.85271 3.85527 3.88934 3.89134 3.89705 3.91086 3.94661 3.95482 4.08214 4.20610 4.22746 4.36310 4.63701 4.65875 4.93942 4.94933 4.95568 5.00617 5.07222 5.16233 5.26671 5.33174 5.34410 5.38231 5.51695 5.57920 5.59975 5.60416 5.63988 5.65370 5.70724 5.81869 6.28758 6.29104 6.38291 6.39684 6.47893 6.49350 6.57370 6.60093 6.63577 14.53100 49.82968 49.84219 49.87291 49.87525 49.89681 49.93446 66.82051 66.82379 66.83861 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 1.087655 -0.493469 -0.479620 -0.480673 -0.800074 0.386393 0.581472 0.343363 0.343221 0.346208 -0.611161 0.364796 -0.571657 0.504905 0.552180 0.504662 -0.639194 0.334759 -0.646035 0.346442 -0.666071 0.359784 0.332112 1.00000 -5.3959 -0.0407 0.2431 5.4015 17.6745 -49.8163 -55.3371 -2.3169 1.4675 -4.7013 46.8341 -20.6567 -26.1775 -2.3169 1.4675 -4.7013 -191.8021 -18.6856 -3.5508 27.9467 -17.1566 -38.4771 -29.4204 12.3716 -8.8617 -15.1042 -583.2695 -538.1892 -266.3090 -190.1356 210.0946 38.3034 -61.5772 29.0148 -4.2399 -405.5007 -368.3974 -128.6037 9.7610 -66.5598 -5.8271 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF44 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0163208 RMSD=7.900e-10 Dipole=2.0702758,-0.4029317,-0.2603262 Quadrupole=33.096399,-17.1976665,-15.8987324,-9.444252,-1.4854711,4.0694879 PG=C01 [X(B1F3H13O6)] 0 -0.1413661301 -0.750843441 -0.2345791805 0 -1.1892734793 -1.5662971752 0.2663418932 0 -0.686225251 0.0636812772 -1.2832295843 0 0.3332525911 0.0940240798 0.7962157225 0 0.9721973663 -1.5458380248 -0.7080426837 0 -1.9920821964 1.1723011027 -0.8637128831 0 2.1868753083 -0.8613383338 -0.9842086074 0 4.3540361139 -1.3291057974 1.4154424373 0 -0.4319869088 1.6905249396 1.4697367339 0 -4.441607813 -0.7958374881 0.3280108725 0 3.105698226 -0.3678957292 -1.172228808 0 2.9285205055 0.5786403283 -1.2929868175 0 -2.6413154332 1.6170878781 -0.2713686557 0 -2.0619462765 2.0308405619 0.4798108011 0 3.7372513274 -0.4818388562 -0.3668450642 0 -3.1651952855 0.8362762003 0.1618950606 0 -1.0311823127 2.4570499696 1.5026475362 0 -1.3990675098 2.4631903535 2.3967790228 0 4.6790494653 -0.6487327233 0.8092943049 0 5.5478688119 -0.9593125113 0.5187386701 0 -3.7004290507 -0.4161425531 0.8191184222 0 -2.953155058 -1.0263045643 0.685901231 0 0.7311129837 -2.1385086558 -1.4317745283 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:-.1414,-.7508,-.2346;-1.1893,-1.5663,.2663;-.6862,.0637,-1.2832;.3333,.094,.7962;.9722,-1.5458,-.708;-1.9921,1.1723,-.8637;2.1869,-.8613,-.9842;4.354,-1.3291,1.4154;-.432,1.6905,1.4697;-4.4416,-.7958,.328;3.1057,-.3679,-1.1722;2.9285,.5786,-1.293;-2.6413,1.6171,-.2714;-2.0619,2.0308,.4798;3.7373,-.4818,-.3668;-3.1652,.8363,.1619;-1.0312,2.4571,1.5026;-1.3991,2.4632,2.3968;4.679,-.6487,.8093;5.5479,-.9593,.5187;-3.7004,-.4161,.8191;-2.9532,-1.0263,.6859;.7311,-2.1385,-1.4318; 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/ CONF44 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 46 668.6899826999 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) -0.0207426461 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.419153 0.000000 1.435266 2.304574 0.000000 1.414780 2.314199 2.316106 0.000000 1.447829 2.371034 2.381545 2.315209 0.000000 2.742160 3.069437 1.763603 3.053723 4.024856 0.000000 2.448441 3.668682 3.033114 2.741997 1.421355 4.649075 0.000000 4.823443 5.666125 5.884464 4.309923 3.999124 7.191996 3.267066 0.000000 2.991560 3.553665 3.207816 1.894211 4.145902 2.854372 4.403668 5.659252 0.000000 4.337120 3.342916 4.175855 4.879586 5.562840 3.360647 6.757440 8.878639 4.854132 0.000000 3.401362 4.685342 3.818018 3.431413 2.480896 5.334300 1.059751 3.029573 4.871580 7.706859 0.000000 3.508840 4.897805 3.651255 3.366754 2.946654 4.974841 1.648915 3.606547 4.490205 7.670438 0.970518 0.000000 3.443574 3.539986 2.694311 3.508207 4.822060 0.984993 5.473770 7.775624 2.813889 3.069612 6.146534 5.757182 0.000000 3.454960 3.707631 2.978361 3.096506 4.838352 1.595941 5.344206 7.302703 1.937146 3.698100 5.931924 5.491489 1.034954 0.000000 3.890184 5.084056 4.550220 3.643012 2.982287 5.984005 1.711381 2.067567 5.047251 8.214326 1.029799 1.623700 6.715707 6.376604 0.000000 3.437977 3.112481 2.971629 3.632140 4.852760 1.594045 5.730629 7.924588 3.148114 2.078610 6.523344 6.270281 1.035294 1.656868 7.047039 0.000000 3.755038 4.211979 3.688946 2.818620 4.992374 2.858946 5.249005 6.583552 0.973488 4.857165 5.678826 5.198388 2.538740 1.513382 5.905085 2.996421 0.000000 4.340031 4.562844 4.450646 3.343005 5.597778 3.556525 5.944960 6.960081 1.546501 4.915091 6.406698 5.991153 3.062365 2.073910 6.533956 3.280360 0.966876 0.000000 4.933204 5.964389 5.802789 4.408833 4.104615 7.114711 3.077789 0.967449 5.659594 9.134531 2.545729 2.998397 7.738832 7.261522 1.515962 8.009779 6.537077 7.010541 0.000000 5.742677 6.769137 6.569439 5.327169 4.773445 7.956495 3.683032 1.538201 6.609441 9.992635 3.028753 3.536755 8.621186 8.176296 2.071370 8.903312 7.478203 7.968719 0.967331 0.000000 3.726826 2.816792 3.706147 4.065880 5.043994 2.876373 6.173373 8.127946 3.942596 0.966799 7.091626 7.028055 2.538683 2.964369 7.531926 1.512273 3.980870 4.009468 8.382712 9.269103 0.000000 2.971417 1.891798 3.194451 3.473871 4.197783 2.856367 5.407069 7.349759 3.788383 1.548125 6.371487 6.409833 2.828627 3.191060 6.794575 1.946471 4.061381 4.185554 7.642534 8.502931 0.973891 0.000000 2.029806 2.626578 2.623081 3.179062 0.966006 4.324344 1.987643 4.678392 4.942982 5.626424 2.973397 3.497250 5.179220 5.370178 3.593814 5.154643 5.730242 6.353828 4.777868 5.328803 5.260383 4.392651 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:-.0299,-.7605,-.023;.8667,-1.4833,-.8522;.5845,-.622,1.2667;-.2402,.5288,-.5663;-1.3156,-1.4194,.0726;2.1172,.246,1.354;-2.3839,-.6773,.6456;-4.4045,.4261,-1.6724;.884,2.0509,-.4814;4.2023,-1.4888,-.6302;-3.1952,-.1282,1.0495;-2.8396,.6085,1.5718;2.8879,.7512,1.0062;2.4658,1.5648,.5257;-3.7712,.259,.2887;3.2748,.143,.263;1.6271,2.6053,-.1844;2.0579,2.9191,-.9911;-4.6314,.8283,-.8223;-5.5654,.6191,-.6818;3.5948,-.7827,-.8892;2.731,-1.2118,-1.0244;-1.2577,-2.3042,.4561; 1.3402716 0.4245863 0.3805161 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= 1.98D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016320785609 -784.016320786 1 7.814086184578e+02 -3.183164238652e+03 9.490583457165e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1357S Wed Jun 28 22:21:11 2023 -24.65605 -24.65504 -24.65322 -19.19501 -19.19467 -19.15742 -19.15218 -19.15190 -19.13983 -6.86843 -1.20948 -1.16704 -1.16483 -1.09892 -1.09594 -1.04341 -1.04083 -1.03603 -1.02561 -0.59777 -0.59091 -0.58991 -0.58418 -0.58129 -0.55729 -0.55622 -0.55346 -0.53905 -0.51345 -0.50655 -0.45672 -0.44979 -0.43627 -0.43285 -0.42486 -0.41455 -0.41368 -0.40603 -0.40171 -0.39676 -0.38179 -0.37571 -0.35580 -0.35103 -0.34846 -0.34057 -0.00973 0.00905 0.02110 0.02974 0.04814 0.06748 0.08278 0.09416 0.10451 0.11974 0.12316 0.12481 0.12692 0.14541 0.14890 0.14961 0.15637 0.16099 0.16247 0.16587 0.17278 0.18030 0.18580 0.19220 0.20136 0.20473 0.20670 0.21033 0.22594 0.23360 0.24230 0.24613 0.25534 0.26139 0.26685 0.27616 0.27841 0.28631 0.28700 0.29768 0.30415 0.30611 0.31429 0.32457 0.33859 0.34549 0.35344 0.35910 0.36957 0.40412 0.41167 0.44221 0.46462 0.47045 0.47646 0.48756 0.49329 0.49645 0.50060 0.50871 0.51636 0.52819 0.53895 0.54590 0.54776 0.56960 0.58003 0.59241 0.60397 0.60896 0.62903 0.64336 0.66543 0.76539 0.90448 0.91352 0.92187 0.93337 0.94662 0.95482 0.95914 0.96460 0.98491 0.99949 1.00372 1.01195 1.01943 1.03119 1.04219 1.06286 1.07228 1.08537 1.10366 1.16909 1.17585 1.19340 1.21137 1.21899 1.24776 1.25711 1.26908 1.28329 1.30475 1.32088 1.33540 1.35268 1.35815 1.37076 1.38133 1.39759 1.40731 1.41139 1.41739 1.42733 1.43691 1.45249 1.46110 1.47187 1.48633 1.52622 1.53263 1.56521 1.59161 1.59655 1.60040 1.61542 1.64016 1.64437 1.67272 1.70161 1.71498 1.75108 1.80914 1.82724 1.83575 1.85681 1.90871 1.94347 1.95961 1.96919 1.98854 2.00141 2.00836 2.04623 2.05427 2.11014 2.17379 2.18958 2.20477 2.21247 2.25639 2.27409 2.31556 2.34294 2.37217 2.40739 2.42988 2.51999 2.55876 2.58439 2.59113 2.62468 2.66300 2.67217 2.69025 2.73819 2.75320 2.76705 2.79493 2.87282 3.10114 3.10440 3.11309 3.12129 3.13227 3.16052 3.16794 3.18438 3.23812 3.25403 3.25882 3.27598 3.28000 3.28532 3.29136 3.32156 3.44978 3.50444 3.51880 3.64845 3.67675 3.68404 3.76611 3.78804 3.80199 3.81394 3.81942 3.82411 3.83373 3.83695 3.84464 3.85271 3.85527 3.88934 3.89134 3.89705 3.91086 3.94661 3.95482 4.08214 4.20610 4.22746 4.36310 4.63701 4.65875 4.93942 4.94933 4.95568 5.00617 5.07222 5.16233 5.26671 5.33174 5.34410 5.38231 5.51695 5.57920 5.59975 5.60416 5.63988 5.65370 5.70724 5.81869 6.28758 6.29104 6.38291 6.39684 6.47893 6.49350 6.57370 6.60093 6.63577 14.53100 49.82968 49.84219 49.87291 49.87525 49.89681 49.93446 66.82051 66.82379 66.83861 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 1.087655 -0.493469 -0.479620 -0.480673 -0.800074 0.386393 0.581472 0.343363 0.343221 0.346208 -0.611161 0.364796 -0.571657 0.504905 0.552180 0.504662 -0.639194 0.334759 -0.646035 0.346442 -0.666071 0.359784 0.332112 1.00000 -5.3959 -0.0407 0.2431 5.4015 17.6745 -49.8163 -55.3371 -2.3169 1.4675 -4.7013 46.8341 -20.6567 -26.1775 -2.3169 1.4675 -4.7013 -191.8021 -18.6856 -3.5508 27.9467 -17.1566 -38.4771 -29.4204 12.3716 -8.8617 -15.1042 -583.2695 -538.1892 -266.3090 -190.1356 210.0946 38.3034 -61.5772 29.0148 -4.2399 -405.5007 -368.3974 -128.6037 9.7610 -66.5598 -5.8271 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF44 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0163208 RMSD=7.900e-10 Dipole=2.0702758,-0.4029317,-0.2603262 Quadrupole=33.096399,-17.1976665,-15.8987324,-9.444252,-1.4854711,4.0694879 PG=C01 [X(B1F3H13O6)] 0 -0.1413661301 -0.750843441 -0.2345791805 0 -1.1892734793 -1.5662971752 0.2663418932 0 -0.686225251 0.0636812772 -1.2832295843 0 0.3332525911 0.0940240798 0.7962157225 0 0.9721973663 -1.5458380248 -0.7080426837 0 -1.9920821964 1.1723011027 -0.8637128831 0 2.1868753083 -0.8613383338 -0.9842086074 0 4.3540361139 -1.3291057974 1.4154424373 0 -0.4319869088 1.6905249396 1.4697367339 0 -4.441607813 -0.7958374881 0.3280108725 0 3.105698226 -0.3678957292 -1.172228808 0 2.9285205055 0.5786403283 -1.2929868175 0 -2.6413154332 1.6170878781 -0.2713686557 0 -2.0619462765 2.0308405619 0.4798108011 0 3.7372513274 -0.4818388562 -0.3668450642 0 -3.1651952855 0.8362762003 0.1618950606 0 -1.0311823127 2.4570499696 1.5026475362 0 -1.3990675098 2.4631903535 2.3967790228 0 4.6790494653 -0.6487327233 0.8092943049 0 5.5478688119 -0.9593125113 0.5187386701 0 -3.7004290507 -0.4161425531 0.8191184222 0 -2.953155058 -1.0263045643 0.685901231 0 0.7311129837 -2.1385086558 -1.4317745283 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:-.1414,-.7508,-.2346;-1.1893,-1.5663,.2663;-.6862,.0637,-1.2832;.3333,.094,.7962;.9722,-1.5458,-.708;-1.9921,1.1723,-.8637;2.1869,-.8613,-.9842;4.354,-1.3291,1.4154;-.432,1.6905,1.4697;-4.4416,-.7958,.328;3.1057,-.3679,-1.1722;2.9285,.5786,-1.293;-2.6413,1.6171,-.2714;-2.0619,2.0308,.4798;3.7373,-.4818,-.3668;-3.1652,.8363,.1619;-1.0312,2.4571,1.5026;-1.3991,2.4632,2.3968;4.679,-.6487,.8093;5.5479,-.9593,.5187;-3.7004,-.4161,.8191;-2.9532,-1.0263,.6859;.7311,-2.1385,-1.4318; 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/ CONF44 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 46 668.6899826999 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) -0.0207426461 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.419153 0.000000 1.435266 2.304574 0.000000 1.414780 2.314199 2.316106 0.000000 1.447829 2.371034 2.381545 2.315209 0.000000 2.742160 3.069437 1.763603 3.053723 4.024856 0.000000 2.448441 3.668682 3.033114 2.741997 1.421355 4.649075 0.000000 4.823443 5.666125 5.884464 4.309923 3.999124 7.191996 3.267066 0.000000 2.991560 3.553665 3.207816 1.894211 4.145902 2.854372 4.403668 5.659252 0.000000 4.337120 3.342916 4.175855 4.879586 5.562840 3.360647 6.757440 8.878639 4.854132 0.000000 3.401362 4.685342 3.818018 3.431413 2.480896 5.334300 1.059751 3.029573 4.871580 7.706859 0.000000 3.508840 4.897805 3.651255 3.366754 2.946654 4.974841 1.648915 3.606547 4.490205 7.670438 0.970518 0.000000 3.443574 3.539986 2.694311 3.508207 4.822060 0.984993 5.473770 7.775624 2.813889 3.069612 6.146534 5.757182 0.000000 3.454960 3.707631 2.978361 3.096506 4.838352 1.595941 5.344206 7.302703 1.937146 3.698100 5.931924 5.491489 1.034954 0.000000 3.890184 5.084056 4.550220 3.643012 2.982287 5.984005 1.711381 2.067567 5.047251 8.214326 1.029799 1.623700 6.715707 6.376604 0.000000 3.437977 3.112481 2.971629 3.632140 4.852760 1.594045 5.730629 7.924588 3.148114 2.078610 6.523344 6.270281 1.035294 1.656868 7.047039 0.000000 3.755038 4.211979 3.688946 2.818620 4.992374 2.858946 5.249005 6.583552 0.973488 4.857165 5.678826 5.198388 2.538740 1.513382 5.905085 2.996421 0.000000 4.340031 4.562844 4.450646 3.343005 5.597778 3.556525 5.944960 6.960081 1.546501 4.915091 6.406698 5.991153 3.062365 2.073910 6.533956 3.280360 0.966876 0.000000 4.933204 5.964389 5.802789 4.408833 4.104615 7.114711 3.077789 0.967449 5.659594 9.134531 2.545729 2.998397 7.738832 7.261522 1.515962 8.009779 6.537077 7.010541 0.000000 5.742677 6.769137 6.569439 5.327169 4.773445 7.956495 3.683032 1.538201 6.609441 9.992635 3.028753 3.536755 8.621186 8.176296 2.071370 8.903312 7.478203 7.968719 0.967331 0.000000 3.726826 2.816792 3.706147 4.065880 5.043994 2.876373 6.173373 8.127946 3.942596 0.966799 7.091626 7.028055 2.538683 2.964369 7.531926 1.512273 3.980870 4.009468 8.382712 9.269103 0.000000 2.971417 1.891798 3.194451 3.473871 4.197783 2.856367 5.407069 7.349759 3.788383 1.548125 6.371487 6.409833 2.828627 3.191060 6.794575 1.946471 4.061381 4.185554 7.642534 8.502931 0.973891 0.000000 2.029806 2.626578 2.623081 3.179062 0.966006 4.324344 1.987643 4.678392 4.942982 5.626424 2.973397 3.497250 5.179220 5.370178 3.593814 5.154643 5.730242 6.353828 4.777868 5.328803 5.260383 4.392651 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:-.0299,-.7605,-.023;.8667,-1.4833,-.8522;.5845,-.622,1.2667;-.2402,.5288,-.5663;-1.3156,-1.4194,.0726;2.1172,.246,1.354;-2.3839,-.6773,.6456;-4.4045,.4261,-1.6724;.884,2.0509,-.4814;4.2023,-1.4888,-.6302;-3.1952,-.1282,1.0495;-2.8396,.6085,1.5718;2.8879,.7512,1.0062;2.4658,1.5648,.5257;-3.7712,.259,.2887;3.2748,.143,.263;1.6271,2.6053,-.1844;2.0579,2.9191,-.9911;-4.6314,.8283,-.8223;-5.5654,.6191,-.6818;3.5948,-.7827,-.8892;2.731,-1.2118,-1.0244;-1.2577,-2.3042,.4561; 1.3402716 0.4245863 0.3805161 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= 6.79D-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= 557 557 557 557 557 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.021260450365 -784.054649880048 -0.033389429683 -784.054798807672 -0.000148927624 -784.054948108227 -0.000149300555 -784.054955752004 -0.000007643777 -784.054956541355 -0.000000789351 -784.054956563063 -0.000000021708 -784.054956570832 -0.000000007769 -784.054956570857 -0.000000000024 -784.054956571 9 7.812946535628e+02 -3.183375757356e+03 9.493451935301e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2146.300S Wed Jun 28 22:25:41 2023 -24.65414 -24.65318 -24.65136 -19.19444 -19.19400 -19.15712 -19.15186 -19.15158 -19.13815 -6.85823 -1.20571 -1.16405 -1.16190 -1.09764 -1.09489 -1.04232 -1.03962 -1.03477 -1.02311 -0.59519 -0.58975 -0.58831 -0.58299 -0.57940 -0.55583 -0.55503 -0.55196 -0.53604 -0.51049 -0.50360 -0.45585 -0.44926 -0.43558 -0.43215 -0.42351 -0.41445 -0.41319 -0.40612 -0.40099 -0.39594 -0.38105 -0.37466 -0.35608 -0.35121 -0.34857 -0.34008 -0.01057 0.00871 0.02051 0.02900 0.04654 0.06577 0.08061 0.09231 0.10222 0.11748 0.11927 0.12227 0.12485 0.14056 0.14494 0.14606 0.15352 0.15678 0.15892 0.16275 0.16740 0.17653 0.18407 0.18830 0.19701 0.20137 0.20281 0.20605 0.21936 0.22655 0.23012 0.23921 0.24972 0.25368 0.25942 0.26707 0.27296 0.27678 0.28319 0.28416 0.29798 0.30080 0.30455 0.31608 0.32943 0.33563 0.33915 0.34430 0.35358 0.37751 0.39410 0.40655 0.40945 0.42259 0.44491 0.45340 0.46103 0.46710 0.47791 0.48576 0.48970 0.49460 0.50010 0.51145 0.51293 0.52576 0.53519 0.54392 0.55132 0.55730 0.57110 0.57461 0.58983 0.60244 0.61900 0.62606 0.63709 0.64747 0.65515 0.66110 0.66920 0.68399 0.69646 0.71072 0.71323 0.72662 0.75530 0.77489 0.78225 0.79300 0.81051 0.82153 0.82523 0.82652 0.83615 0.84111 0.85943 0.86906 0.88753 0.89964 0.91471 0.92560 0.92639 0.93498 0.94097 0.96285 0.97444 0.98025 0.98527 1.00209 1.01795 1.01954 1.02551 1.02743 1.03495 1.04892 1.05781 1.07325 1.08432 1.09317 1.10317 1.12002 1.13152 1.13347 1.14419 1.15705 1.16709 1.18116 1.18575 1.19481 1.20057 1.21636 1.22218 1.23611 1.24348 1.24988 1.25047 1.26534 1.27388 1.29470 1.29549 1.31228 1.31484 1.32688 1.33161 1.34077 1.35245 1.36201 1.37839 1.38519 1.40130 1.40615 1.42592 1.43652 1.44596 1.45772 1.46216 1.47089 1.49234 1.51135 1.51730 1.52920 1.53962 1.54905 1.55760 1.56287 1.57187 1.58454 1.58688 1.61435 1.62165 1.63521 1.64322 1.65580 1.66173 1.67046 1.71223 1.72784 1.74035 1.76056 1.77097 1.80445 1.80811 1.81620 1.84185 1.86906 1.90662 1.91864 1.93169 1.97306 1.98407 2.01426 2.03369 2.06014 2.12925 2.22996 2.23389 2.23907 2.27302 2.27620 2.29082 2.30764 2.32521 2.35841 2.48240 2.55800 2.57959 2.65619 2.66787 2.70670 2.71193 2.72382 2.73562 2.74190 2.75350 2.76745 2.79962 2.82101 2.85114 2.88890 2.92648 2.93902 2.98152 3.02444 3.04252 3.11187 3.12471 3.13300 3.14368 3.14770 3.16958 3.19216 3.23000 3.27726 3.28087 3.29793 3.31404 3.32942 3.33864 3.35098 3.36336 3.37870 3.37933 3.40053 3.41557 3.43358 3.44633 3.45884 3.46648 3.48674 3.50079 3.51889 3.54466 3.55870 3.60441 3.65220 3.70548 3.71263 3.74107 3.79743 3.83957 3.86502 3.93916 3.97896 3.99441 4.01149 4.01818 4.03515 4.04907 4.08955 4.10611 4.11667 4.13482 4.14963 4.16086 4.21108 4.21511 4.26306 4.29718 4.30924 4.32564 4.35758 4.36838 4.52806 4.55381 4.58048 4.60489 4.62208 4.63217 4.66049 4.66716 4.69699 4.73370 4.74046 4.74189 4.74727 4.76273 4.77578 4.78901 4.82119 4.82319 4.85253 4.87986 4.89059 4.89346 4.92230 4.95267 4.96464 4.97500 4.99165 5.02197 5.04249 5.05017 5.06779 5.08319 5.09034 5.11824 5.11966 5.12955 5.15208 5.16134 5.16598 5.19426 5.21058 5.21728 5.23233 5.25019 5.26917 5.27851 5.28754 5.29120 5.30026 5.32600 5.38188 5.39163 5.39808 5.41014 5.41844 5.42845 5.44473 5.49148 5.49847 5.52558 5.56263 5.57451 5.58479 5.60432 5.60593 5.61639 5.62370 5.63358 5.66523 5.70428 5.71707 5.73694 5.73963 5.77069 5.83720 5.85339 5.90353 5.92429 5.95049 6.16012 6.38151 6.40464 6.45072 6.52496 6.54109 6.57823 6.64025 6.64713 6.65135 6.66370 6.66540 6.68135 6.68816 6.70514 6.72603 6.73930 6.78344 6.79580 6.80586 6.86651 6.86799 6.92611 6.94097 6.96141 6.96903 6.97866 6.99264 7.01475 7.03353 7.05159 7.08339 7.10990 7.13134 7.15315 7.21009 7.32052 7.34123 7.36938 7.43517 7.46122 7.68019 8.03802 8.04509 14.36038 14.36866 14.36974 14.37722 14.38444 14.38473 14.38913 14.39588 14.39802 14.40210 14.40759 14.43320 14.44235 14.44753 14.45099 14.45400 14.47459 14.54257 14.64034 14.65779 14.66565 14.67411 14.79014 14.83262 14.92000 14.93893 14.96844 15.04206 15.04642 15.04759 16.00665 19.33157 19.34204 19.34413 19.37343 19.38566 19.39275 19.40142 19.41855 19.47671 19.51773 19.55041 19.57132 19.59419 19.61508 19.63017 49.93999 49.95567 50.00297 50.00823 50.04270 50.15899 66.98025 67.05048 67.06517 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 1.405442 -0.499658 -0.496181 -0.532820 -1.105519 0.379668 0.747689 0.311914 0.414174 0.308429 -0.709958 0.311291 -0.668862 0.615805 0.654910 0.614997 -0.719607 0.296519 -0.632845 0.315193 -0.742886 0.421782 0.310524 1.00000 -5.3351 0.1599 0.3517 5.3490 18.1996 -49.2553 -54.8558 -2.1179 1.3177 -4.5116 46.8367 -20.6181 -26.2186 -2.1179 1.3177 -4.5116 -187.5324 -16.8104 -3.0112 27.4642 -14.5731 -36.8048 -28.5384 12.2092 -8.1166 -14.3296 -577.6891 -532.2772 -265.0374 -189.2004 200.8971 39.9118 -59.4818 27.8489 -4.0781 -401.8586 -365.4363 -128.3457 9.2210 -64.3673 -4.6450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF44water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0549566 RMSD=7.276e-09 Dipole=2.0648574,-0.3102204,-0.2625043 Quadrupole=33.0422569,-17.0403074,-16.0019494,-9.4957928,-1.6666061,4.0485355 PG=C01 [X(B1F3H13O6)] 0 -0.1413661301 -0.750843441 -0.2345791805 0 -1.1892734793 -1.5662971752 0.2663418932 0 -0.686225251 0.0636812772 -1.2832295843 0 0.3332525911 0.0940240798 0.7962157225 0 0.9721973663 -1.5458380248 -0.7080426837 0 -1.9920821964 1.1723011027 -0.8637128831 0 2.1868753083 -0.8613383338 -0.9842086074 0 4.3540361139 -1.3291057974 1.4154424373 0 -0.4319869088 1.6905249396 1.4697367339 0 -4.441607813 -0.7958374881 0.3280108725 0 3.105698226 -0.3678957292 -1.172228808 0 2.9285205055 0.5786403283 -1.2929868175 0 -2.6413154332 1.6170878781 -0.2713686557 0 -2.0619462765 2.0308405619 0.4798108011 0 3.7372513274 -0.4818388562 -0.3668450642 0 -3.1651952855 0.8362762003 0.1618950606 0 -1.0311823127 2.4570499696 1.5026475362 0 -1.3990675098 2.4631903535 2.3967790228 0 4.6790494653 -0.6487327233 0.8092943049 0 5.5478688119 -0.9593125113 0.5187386701 0 -3.7004290507 -0.4161425531 0.8191184222 0 -2.953155058 -1.0263045643 0.685901231 0 0.7311129837 -2.1385086558 -1.4317745283