Gaussian 16 GINC-DEPAZ09 LAMSABHI Optimization basicity/ CONF12 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:-.1513,-.2235,-.9532;.1289,-1.0653,.1376;-.6098,1.0171,-.4517;.9952,-.0017,-1.7061;-1.1802,-.8942,-1.7513;-2.3354,-1.2877,-1.1275;3.5884,.7288,-.3737;1.6203,-1.056,1.3296;1.3969,2.9854,1.3571;-3.9498,.5701,1.3088;3.4126,1.0246,.5325;2.6534,1.7491,.4856;-3.2359,-1.5678,-.6101;-3.2839,-.9918,.2524;3.0405,.1951,1.0699;-3.1511,-2.4952,-.342;1.5942,2.7277,.4479;.7985,2.2671,.1401;2.4603,-.8901,1.7859;2.9883,-1.6854,1.6404;-3.2788,-.1116,1.4353;-2.4384,.363,1.4065;-1.4057,-.4166,-2.5597; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141953/Gau-19393.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141953/" 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/ CONF12 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 R23 1 1 1 1 2 3 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 8 18 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.406 1.4144 1.3894 1.4648 1.9093 1.9739 1.3706 0.9656 1.0757 0.9693 0.9703 0.9653 0.9649 1.0505 1.056 1.4425 1.0383 0.969 1.4745 1.4237 0.9696 0.9656 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|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 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 2 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 8 18 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.3392 110.5827 106.7676 108.6393 111.5387 110.9417 129.5745 115.4958 118.3917 113.1851 109.0391 107.4443 107.4561 108.0525 107.0833 108.003 107.7634 107.856 104.9538 106.7729 104.2809 105.1683 109.2158 108.3123 104.7203 105.8138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 A37 A38 5 2 11 13 11 3 5 2 11 13 11 3 6 8 12 14 15 18 6 8 12 14 15 18 13 19 17 21 19 17 13 19 17 21 19 17 22 9 1 1 1 8 22 9 1 1 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.8564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.7998 179.5593 176.2432 177.2824 169.6618 179.782 190.4325 178.6297 178.4036 182.1459 176.0861 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 3 3 3 5 5 5 5 5 5 19 19 17 17 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 8 8 8 18 18 18 6 23 6 23 6 23 15 20 9 12 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -76.3369 42.62 163.4098 81.2044 -38.973 -161.5648 54.0722 -176.5158 -64.1053 65.3067 174.6326 -55.9554 -1.1981 -113.3056 -126.2995 -14.2408 20.143 -95.3565 -110.6259 133.8746 177.353 65.3019 61.7987 -50.2525 -64.1339 47.8172 50.7659 162.717 106.1224 -4.9984 -138.3292 110.5499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 675.4016054020 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 34 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00123 0.00190 0.00434 0.00693 0.00816 0.01005 0.01267 0.01455 0.01661 0.01901 0.02328 0.02395 0.03083 0.03504 0.03604 0.04055 0.04300 0.04528 0.04777 0.04990 0.05042 0.05518 0.06061 0.06921 0.07051 0.08746 0.08835 0.09409 0.09980 0.10088 0.10462 0.11281 0.11425 0.12044 0.12261 0.13451 0.13570 0.14194 0.14559 0.15132 0.15884 0.16964 0.19457 0.21095 0.33093 0.35097 0.35935 0.38533 0.39466 0.40346 0.43049 0.46069 0.51946 0.53471 0.53755 0.53790 0.54228 0.54272 0.54427 0.54559 0.56414 0.93812 -6.84952532e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.68081 2.74154 2.64642 2.73694 3.40664 3.38468 2.71712 1.82533 1.99592 1.83414 1.84330 1.82734 1.82703 1.97717 1.97328 2.76734 1.95541 1.83433 2.85105 2.78104 1.84440 1.82706 1.83932 1.86911 1.92660 1.88300 1.87685 1.93982 1.96639 2.07752 2.06583 2.01205 1.96167 1.92383 1.89272 1.89284 1.90585 1.83878 1.89916 1.89858 1.93649 1.84936 1.87218 1.87619 1.84807 1.93137 1.95279 1.84604 1.77008 3.04612 2.99056 3.12872 2.96186 3.13796 3.03718 3.13747 3.13034 3.13678 3.09180 3.20473 3.05548 -1.46341 0.57477 2.73023 1.55907 -0.51165 -2.67142 1.06066 -2.99795 -0.98358 1.24099 -3.09141 -0.86684 0.20958 -1.85887 -2.51120 -0.44981 0.40762 -1.61036 -1.81205 2.45316 -2.66260 1.61057 1.56456 -0.44545 -1.41818 0.60382 0.64745 2.66946 2.05750 0.12620 -2.22416 2.12773 -0.00001 0.00003 -0.00004 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00003 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00006 -0.00003 -0.00003 0.00005 -0.00010 -0.00015 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00010 0.00000 -0.00026 0.00001 0.00000 0.00008 -0.00001 0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00005 0.00006 -0.00003 0.00000 -0.00016 0.00021 0.00000 -0.00003 0.00012 -0.00007 0.00003 -0.00013 -0.00009 0.00000 -0.00002 0.00016 0.00002 0.00001 0.00025 0.00002 0.00005 -0.00043 -0.00002 0.00010 -0.00008 -0.00010 -0.00012 0.00003 -0.00007 -0.00004 0.00007 0.00031 0.00001 -0.00013 0.00012 -0.00017 0.00023 0.00030 0.00027 -0.00003 -0.00006 -0.00009 -0.00047 -0.00032 -0.00046 -0.00031 -0.00052 -0.00037 -0.00045 -0.00058 0.00029 0.00050 -0.00013 -0.00004 -0.00019 -0.00010 -0.00061 -0.00071 -0.00050 -0.00060 0.00078 0.00100 0.00061 0.00083 0.00016 0.00027 0.00014 0.00024 -0.00003 0.00011 -0.00012 -0.00002 0.00016 0.00008 0.00006 0.00000 -0.00004 -0.00002 -0.00000 -0.00000 -0.00001 0.00002 -0.00006 -0.00008 0.00002 0.00000 -0.00007 0.00008 -0.00001 -0.00000 0.00001 -0.00008 0.00007 0.00001 -0.00002 0.00000 0.00002 -0.00029 0.00005 -0.00014 0.00003 0.00008 0.00012 0.00003 0.00003 0.00007 0.00002 0.00001 0.00008 -0.00002 -0.00010 -0.00009 -0.00005 0.00007 -0.00015 0.00004 -0.00010 0.00003 0.00014 -0.00001 -0.00011 0.00000 0.00011 0.00003 -0.00030 -0.00014 -0.00011 0.00006 0.00002 -0.00005 -0.00009 -0.00001 0.00011 0.00009 0.00008 -0.00013 -0.00011 -0.00004 -0.00002 -0.00002 -0.00000 0.00003 -0.00009 0.00001 0.00006 0.00008 0.00003 0.00008 0.00002 0.00006 0.00013 -0.00007 0.00000 -0.00007 -0.00014 0.00011 0.00005 -0.00003 0.00005 0.00002 0.00009 0.00002 0.00009 -0.00014 0.00003 0.00006 -0.00007 0.00006 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00012 -0.00006 -0.00034 0.00003 0.00000 0.00001 0.00007 0.00001 -0.00000 0.00000 -0.00006 0.00006 -0.00003 0.00003 -0.00003 0.00003 -0.00045 0.00026 -0.00014 -0.00000 0.00021 0.00005 0.00005 -0.00010 -0.00002 0.00002 -0.00001 0.00025 -0.00000 -0.00009 0.00016 -0.00002 0.00012 -0.00058 0.00003 -0.00000 -0.00005 0.00003 -0.00013 -0.00008 -0.00006 0.00007 0.00010 0.00000 -0.00014 -0.00023 0.00018 -0.00014 0.00018 0.00021 0.00026 0.00008 0.00003 -0.00001 -0.00060 -0.00043 -0.00049 -0.00033 -0.00054 -0.00037 -0.00042 -0.00067 0.00030 0.00056 -0.00005 -0.00001 -0.00011 -0.00007 -0.00055 -0.00058 -0.00056 -0.00059 0.00070 0.00086 0.00073 0.00089 0.00013 0.00031 0.00015 0.00034 2.68083 2.74163 2.64627 2.73697 3.40670 3.38461 2.71718 1.82533 1.99589 1.83412 1.84330 1.82734 1.82703 1.97729 1.97322 2.76700 1.95544 1.83433 2.85106 2.78111 1.84441 1.82706 1.83933 1.86906 1.92665 1.88297 1.87688 1.93980 1.96641 2.07706 2.06609 2.01192 1.96166 1.92403 1.89277 1.89290 1.90575 1.83876 1.89918 1.89857 1.93674 1.84935 1.87209 1.87635 1.84804 1.93149 1.95221 1.84607 1.77008 3.04607 2.99059 3.12859 2.96178 3.13789 3.03724 3.13757 3.13034 3.13665 3.09156 3.20490 3.05534 -1.46323 0.57498 2.73049 1.55915 -0.51162 -2.67143 1.06006 -2.99838 -0.98408 1.24066 -3.09195 -0.86721 0.20915 -1.85954 -2.51090 -0.44925 0.40757 -1.61037 -1.81216 2.45308 -2.66315 1.60999 1.56400 -0.44604 -1.41748 0.60468 0.64818 2.67035 2.05763 0.12652 -2.22401 2.12807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.001722 0.000539 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.397607e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 3 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 8 18 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4186 1.4508 1.4004 1.4483 1.8027 1.7911 1.4378 0.9659 1.0562 0.9706 0.9754 0.967 0.9668 1.0463 1.0442 1.4644 1.0348 0.9707 1.5087 1.4717 0.976 0.9668 0.9733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 2 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 8 18 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 107.0922 110.3858 107.8879 107.5356 111.1437 112.6656 119.0329 118.3635 115.2821 112.3953 110.2272 108.4447 108.452 109.1971 105.3542 108.8139 108.7805 110.9527 105.9603 107.2678 107.4977 105.8865 110.6593 111.8868 105.7702 101.4183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 A36 A37 5 2 11 13 11 3 5 2 11 13 11 6 8 12 14 15 18 6 8 12 14 15 13 19 17 21 19 17 13 19 17 21 19 22 9 1 1 1 8 22 9 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.5296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.3465 179.2623 169.702 179.7917 174.0175 179.7638 179.3554 179.7243 177.1468 183.6172 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 2 2 2 3 3 3 5 5 5 5 5 5 19 19 17 17 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 8 8 8 18 18 18 6 23 6 23 6 23 15 20 9 12 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -83.8472 32.9318 156.4309 89.3281 -29.3154 -153.061 60.7713 -171.77 -56.3553 71.1034 -177.1249 -49.6663 12.0078 -106.5053 -143.881 -25.7722 23.3551 -92.2669 -103.8226 140.5555 -152.5558 92.279 89.6429 -25.5223 -81.2559 34.5965 37.0964 152.9488 117.886 7.2308 -127.4348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0207108966 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:-.1513,-.2235,-.9532;.1289,-1.0653,.1376;-.6098,1.0171,-.4517;.9952,-.0017,-1.7061;-1.1802,-.8942,-1.7513;-2.3354,-1.2877,-1.1275;3.5884,.7288,-.3737;1.6203,-1.056,1.3296;1.3969,2.9854,1.3571;-3.9498,.5701,1.3088;3.4126,1.0246,.5325;2.6534,1.7491,.4856;-3.2359,-1.5678,-.6101;-3.2839,-.9918,.2524;3.0405,.1951,1.0699;-3.1511,-2.4952,-.342;1.5942,2.7277,.4479;.7985,2.2671,.1401;2.4603,-.8901,1.7859;2.9883,-1.6854,1.6404;-3.2788,-.1116,1.4353;-2.4384,.363,1.4066;-1.4056,-.4166,-2.5597; 0.000000 1.406037 0.000000 1.414421 2.286701 0.000000 1.389403 2.298034 2.277547 0.000000 1.464785 2.304529 2.380639 2.351777 0.000000 2.435841 2.778919 2.957440 3.616807 1.370584 0.000000 3.902286 3.930459 4.208812 3.005602 5.222196 6.302831 0.000000 3.007102 1.909256 3.527597 3.273805 4.166622 4.662416 3.155989 0.000000 4.246277 4.416244 3.342564 4.297304 5.599551 6.193762 3.590376 4.047747 0.000000 4.491669 4.547719 3.801943 5.819739 4.379471 3.463202 7.725319 5.802637 5.867109 0.000000 4.057817 3.912310 4.141034 3.450825 5.476398 6.414143 0.969323 2.859476 2.930525 7.417125 0.000000 3.718490 3.796734 3.473135 3.258549 5.165955 6.059057 1.629017 3.106241 1.966411 6.757946 1.050517 0.000000 3.382277 3.483261 3.688249 4.642834 2.445825 1.075668 7.204251 5.254204 6.787090 2.960237 7.226902 6.847354 0.000000 3.443356 3.415436 3.417869 4.808956 2.906865 1.700376 7.111986 5.021461 6.240831 1.999794 6.999029 6.543539 1.038287 0.000000 3.802084 3.306925 4.039284 3.453741 5.192347 5.993995 1.633663 1.910511 3.251149 7.004476 1.056008 1.704785 6.732317 6.486547 0.000000 3.812247 3.610085 4.336601 5.026940 2.904129 1.655421 7.470999 5.256538 7.321737 3.571986 7.499005 7.238160 0.969040 1.622036 6.896927 0.000000 3.703950 4.078045 2.931434 3.528178 5.064822 5.835026 2.940690 3.885227 0.965343 6.011031 2.492867 1.442535 6.549902 6.137483 2.982085 7.100749 0.000000 2.881029 3.399018 1.973884 2.931624 4.181732 4.905623 3.227069 3.624028 1.534582 5.176120 2.920825 1.956567 5.616601 5.224841 3.191294 6.205753 0.969551 0.000000 3.842865 2.860671 4.250859 3.889741 5.075964 5.625384 2.925263 0.970297 4.041608 6.591635 2.478648 2.948511 6.216689 5.946249 1.423740 6.212275 3.953358 3.929158 0.000000 4.326781 3.289306 4.962511 4.243401 5.431950 6.013419 3.200728 1.537613 4.942628 7.303083 2.958229 3.638912 6.619629 6.461280 1.965826 6.502168 4.779234 4.761130 0.965638 0.000000 3.936839 3.769043 3.458059 5.305402 3.895063 2.973462 7.151022 4.990395 5.608878 0.964873 6.846919 6.289277 2.511257 1.474508 6.337324 2.975993 5.725631 4.894923 5.802288 6.464969 0.000000 3.338140 3.200171 2.687873 4.648761 3.624378 3.026073 6.294875 4.300290 4.646383 1.528652 5.952775 5.356848 2.903661 1.970401 5.491850 3.425569 4.772091 3.963227 5.070676 5.805178 0.965572 0.000000 2.047374 3.170323 2.670706 2.581650 0.965617 1.916867 5.570582 4.969084 5.896551 4.734122 5.903749 5.517247 2.911332 3.430194 5.772096 3.505042 5.285080 4.398864 5.835630 6.209487 4.422889 4.172018 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:-.3631,-.7929,-.402;-.2058,-.4966,.9634;-.3377,.4215,-1.1267;.6762,-1.599,-.8498;-1.6519,-1.475,-.5407;-2.771,-.8616,-.041;3.5299,-.9391,-.1755;1.3684,-.0141,1.93;2.4167,2.3134,-1.2114;-3.3652,2.5443,-.2421;3.5854,-.0188,.1239;3.09,.5743,-.5877;-3.6307,-.3445,.347;-3.3743,.6587,.4238;3.0547,.0507,1.0343;-3.8007,-.6756,1.2418;2.3928,1.4055,-1.5385;1.4582,1.1504,-1.5007;2.2745,.1797,2.2182;2.5032,-.5326,2.8288;-2.9281,2.0632,.471;-1.995,2.0513,.223;-1.8306,-1.7703,-1.4426; 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0.000000 1.418623 0.000000 1.450762 2.308027 0.000000 1.400423 2.314681 2.300039 0.000000 1.448326 2.317827 2.391272 2.371082 0.000000 2.437984 2.835393 2.873615 3.672449 1.437839 0.000000 4.314740 4.440921 4.449189 3.371583 5.642608 6.746326 0.000000 2.782896 1.802714 3.366982 2.910344 3.983119 4.635444 3.366019 0.000000 4.275862 4.650116 3.220384 4.257961 5.530479 6.062854 3.627862 4.393350 0.000000 4.324777 4.567638 3.362938 5.557242 4.364074 3.500849 7.562140 5.820058 5.135035 0.000000 4.171466 4.136129 4.112571 3.518189 5.587171 6.532630 0.970584 2.956821 2.996994 6.996441 0.000000 3.765238 3.966511 3.399313 3.251012 5.175106 6.053336 1.636860 3.187558 2.022950 6.216873 1.046275 0.000000 3.339712 3.519340 3.501589 4.651885 2.491255 1.056196 7.579819 5.274933 6.544027 3.050417 7.272647 6.755746 0.000000 3.330848 3.448935 3.103372 4.705605 2.892703 1.662842 7.331942 5.074614 5.882602 2.073268 6.914465 6.326091 1.034757 0.000000 3.763735 3.418554 3.919098 3.296067 5.169543 6.041276 1.635231 1.995111 3.461312 6.717047 1.044215 1.703986 6.752732 6.432837 0.000000 3.777809 3.620190 4.136469 5.086727 2.973281 1.648953 7.936409 5.306190 7.125718 3.654255 7.610140 7.198385 0.970686 1.630856 6.977142 0.000000 3.633821 4.162672 2.761567 3.407960 4.906213 5.626614 2.965523 3.962817 0.966985 5.267145 2.510630 1.464413 6.239046 5.707433 3.013282 6.832853 0.000000 2.789551 3.415157 1.791095 2.831067 4.009996 4.662445 3.379220 3.586572 1.551352 4.445871 2.946901 1.986363 5.266453 4.752718 3.160028 5.877603 0.976013 0.000000 3.642754 2.770890 4.075893 3.546559 4.909623 5.595883 2.995134 0.975431 4.411566 6.530697 2.514746 3.005495 6.220721 5.962505 1.471661 6.250086 4.050919 3.902951 0.000000 4.150329 3.246108 4.815322 3.895891 5.296025 6.060098 3.260478 1.550016 5.283841 7.347841 3.013385 3.689460 6.730685 6.591142 2.025973 6.679280 4.850856 4.724601 0.966840 0.000000 3.611740 3.676806 2.826823 4.912233 3.731095 2.893576 6.961553 4.951868 4.897311 0.966823 6.396435 5.708590 2.532804 1.508708 6.011297 3.035159 4.943362 4.075276 5.696684 6.480498 0.000000 2.903333 3.153578 1.911227 4.105081 3.284107 2.822827 6.063543 4.349235 4.024400 1.547134 5.526207 4.796519 2.823073 1.950639 5.217321 3.431124 3.999716 3.112325 5.068924 5.882660 0.973328 0.000000 2.024019 3.174677 2.705482 2.554269 0.965922 1.990164 5.883969 4.723074 5.723391 4.684201 5.929691 5.444922 2.971637 3.402590 5.658811 3.600734 5.043596 4.183233 5.599626 5.982649 4.213859 3.723610 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:-.4167,-.6056,-.6154;-.2415,-1.1411,.6865;-.4233,.8392,-.4848;.6657,-.9504,-1.4344;-1.6815,-1.0896,-1.129;-2.8394,-.7117,-.365;3.8831,-.2576,-.7023;1.4264,-1.2899,1.3542;2.0777,2.8212,-.0516;-2.9486,2.5278,.9576;3.6071,.2471,.0795;2.9621,1.0106,-.2301;-3.6395,-.351,.2227;-3.2759,.4983,.6888;3.0945,-.3953,.7236;-3.8531,-1.0123,.9004;2.0437,2.0682,-.6573;1.1382,1.7102,-.59;2.3448,-1.2288,1.6771;2.6851,-2.1338,1.68;-2.5201,1.6974,1.2057;-1.7037,1.6529,.6775;-1.8092,-.8684,-2.0605; 1.2143932 0.5053389 0.4662358 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.76D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -6.04812826e-01 1.06476232e+00 8.48225655e-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 -0.006540737 -0.002983336 -0.003333715 0.002990739 -0.005715878 0.008096438 -0.002112918 0.008673415 0.003752045 0.009532584 0.001635228 -0.005100527 -0.001175858 -0.000177662 -0.002270279 0.001340056 0.000354103 0.000076609 0.001028025 -0.000252804 -0.001185846 -0.004271616 -0.000402319 -0.002358084 -0.000203048 0.001592656 0.002124390 -0.002602559 0.001942263 0.000467012 0.000167155 0.000791274 -0.000054467 0.001501246 -0.001048944 0.000566868 -0.001629440 -0.000824961 0.001528779 -0.000077465 -0.001419516 -0.002173422 0.000711776 0.001764752 -0.001556731 -0.000626336 -0.001222602 -0.000191072 0.000266100 0.001537075 -0.000466107 -0.004049991 -0.002921288 -0.002215536 0.000015261 -0.000753613 0.001982108 0.001389484 -0.001765195 0.000609740 -0.000312353 -0.000507076 0.001519368 0.003452784 0.001117966 0.000225672 0.001207108 0.000586462 -0.000043242 0.009532584 0.002747744 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018468986552 -784.018470538290 -0.000001551738 -784.018470542377 -0.000000004087 -784.018470554143 -0.000000011766 -784.018470554568 -0.000000000425 -784.018470554556 0.000000000012 -784.018470555 6 7.814130503007e+02 -3.214978965520e+03 9.648399298748e+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) PT26389.100S Wed Jun 28 21:57:50 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.952952 -0.453631 -0.444404 -0.409628 -0.819089 0.574597 0.348388 0.363773 0.335484 0.337470 -0.599727 0.538413 -0.630627 0.537135 0.549816 0.358099 -0.644808 0.355032 -0.656652 0.346550 -0.619541 0.343174 0.337223 1.00000 -24.65910 -24.65681 -24.64826 -19.19594 -19.19475 -19.15280 -19.15272 -19.15261 -19.13923 -6.86748 -1.20985 -1.16815 -1.16345 -1.09732 -1.09626 -1.04190 -1.03957 -1.03667 -1.02474 -0.59579 -0.59336 -0.59079 -0.58703 -0.58230 -0.56093 -0.55964 -0.55325 -0.53550 -0.51230 -0.50648 -0.45738 -0.44495 -0.43708 -0.42942 -0.42832 -0.41554 -0.40923 -0.40842 -0.39966 -0.39681 -0.38145 -0.37429 -0.35359 -0.35160 -0.35012 -0.34055 -0.01027 0.01017 0.02254 0.02598 0.06241 0.06503 0.07637 0.09377 0.10062 0.11704 0.12183 0.13367 0.13693 0.14103 0.14444 0.14702 0.15578 0.16086 0.16857 0.17508 0.17836 0.18891 0.19462 0.19578 0.20381 0.20980 0.21372 0.21852 0.22897 0.23899 0.24006 0.24589 0.24804 0.26285 0.26732 0.27028 0.27914 0.28325 0.29815 0.30289 0.31497 0.32145 0.32597 0.33562 0.34220 0.34666 0.35213 0.36696 0.37619 0.39144 0.41965 0.42453 0.45617 0.46434 0.47561 0.48498 0.49073 0.49676 0.50828 0.51207 0.52141 0.52660 0.53099 0.53595 0.56066 0.56961 0.57808 0.60343 0.63287 0.63740 0.64764 0.66427 0.69617 0.74849 0.88909 0.89252 0.91712 0.92897 0.94348 0.95416 0.96211 0.97755 0.99677 0.99929 1.00764 1.02288 1.04023 1.04518 1.05688 1.06783 1.08996 1.10497 1.11132 1.16029 1.17064 1.18571 1.19945 1.21701 1.25091 1.27110 1.29025 1.29589 1.31565 1.32849 1.33601 1.35108 1.36074 1.37637 1.38603 1.40098 1.41027 1.42652 1.42969 1.43406 1.44167 1.45782 1.47416 1.47785 1.48095 1.52355 1.52636 1.57466 1.60437 1.61041 1.61696 1.63145 1.64294 1.66308 1.69414 1.72702 1.74344 1.75153 1.79310 1.80099 1.84307 1.86186 1.91409 1.94154 1.94921 1.98149 1.99555 2.00754 2.01123 2.03672 2.06053 2.12738 2.15308 2.17578 2.19281 2.23219 2.23522 2.29698 2.32431 2.36336 2.38698 2.41906 2.49974 2.54540 2.56608 2.57620 2.59433 2.60698 2.68731 2.69395 2.70289 2.70928 2.76808 2.78863 2.79778 2.80616 3.10370 3.11108 3.12355 3.12952 3.13551 3.18140 3.19030 3.20021 3.21755 3.25909 3.26017 3.27111 3.27967 3.28589 3.29908 3.32136 3.47107 3.50061 3.51844 3.64815 3.68927 3.72026 3.77183 3.78613 3.79855 3.81150 3.81924 3.82628 3.83201 3.84547 3.84799 3.85516 3.86178 3.87061 3.90219 3.91089 3.91761 3.93851 3.96373 4.08177 4.20878 4.22928 4.35480 4.63690 4.65652 4.93703 4.95441 4.96168 5.01381 5.09972 5.10477 5.25373 5.31401 5.35031 5.37500 5.51906 5.60727 5.62300 5.63473 5.65617 5.66049 5.76990 5.79472 6.30365 6.31590 6.35551 6.40834 6.46209 6.51883 6.58386 6.64025 6.65883 14.53308 49.83366 49.83923 49.87619 49.88220 49.89884 49.94244 66.81940 66.83633 66.84858 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.933806 -0.434914 -0.468548 -0.382556 -0.772185 0.536152 0.356879 0.348553 0.342700 0.344078 -0.598115 0.550508 -0.565077 0.512920 0.556195 0.364841 -0.684374 0.362480 -0.676810 0.343265 -0.650781 0.346100 0.334882 1.00000 -3.98733769e-01 7.93907722e-01 4.03426441e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0135 2.0179 1.0254 2.4800 -2.4381 -38.6844 -60.6862 -7.0138 -2.5452 -1.6798 31.4981 -4.7482 -26.7500 -7.0138 -2.5452 -1.6798 -9.5910 37.5771 -19.9584 4.3458 -23.6691 11.6734 -15.4579 -13.8372 27.7364 -1.1044 -1221.8995 -386.4464 -397.6944 -89.7547 -182.7352 -73.2087 -3.0765 21.0258 -5.3792 -207.9616 -324.6189 -159.7196 -22.3116 24.6384 0.4032 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0184706 4.7E-9 1.396E-5 23.724158,-5.1086754,-18.6154825,3.9203974,2.345805,4.6823631 C01 [X(B1F3H13O6)] -0.6590777 0.4199095 0.584229 0.000051217 -0.000028840 -0.000031757 -0.000017623 -0.000001525 0.000005996 -0.000012802 0.000015617 0.000015885 -0.000030629 -0.000008469 0.000018196 -0.000001885 -0.000008769 -0.000006677 0.000010790 -0.000013457 0.000007280 -0.000001622 0.000007066 0.000011611 0.000014514 0.000015598 0.000002092 -0.000017196 0.000007322 -0.000012360 -0.000011666 -0.000017935 -0.000017020 -0.000004097 -0.000005086 -0.000014000 -0.000018263 0.000010214 -0.000005726 0.000015353 -0.000010633 -0.000004390 -0.000012343 -0.000001934 0.000010402 -0.000000550 0.000039984 -0.000002328 0.000007128 -0.000010909 0.000005987 -0.000000244 0.000008379 0.000000806 0.000002949 0.000003681 -0.000003274 0.000005576 0.000008092 0.000011741 -0.000001386 0.000009793 0.000010843 0.000013990 -0.000001647 0.000005484 -0.000002285 -0.000005630 -0.000007469 0.000011073 -0.000010911 -0.000001321 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:-.1511,-.4488,-.8535;.1333,-1.3737,.1839;-.6461,.7603,-.2228;1.0205,-.1152,-1.5443;-1.1567,-1.0392,-1.7125;-2.4079,-1.3445,-1.0734;3.7844,1.1408,-.0778;1.7227,-1.2787,1.0292;1.0263,3.0504,1.3034;-3.6536,.9371,1.2716;3.3203,1.1961,.7728;2.4721,1.796,.6486;-3.3085,-1.4917,-.5414;-3.2712,-.826,.2499;3.023,.2344,1.0503;-3.3195,-2.396,-.1888;1.2736,2.6192,.4739;.5377,2.0167,.2549;2.5522,-1.084,1.5042;3.1748,-1.7766,1.2443;-2.984,.2397,1.2785;-2.1765,.6446,.9162;-1.3083,-.5197,-2.5125; Gaussian 16 GINC-DEPAZ09 LAMSABHI Optimization basicity/ CONF12 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:-.1511,-.4488,-.8535;.1333,-1.3737,.1839;-.6461,.7603,-.2228;1.0205,-.1152,-1.5443;-1.1567,-1.0392,-1.7125;-2.4079,-1.3445,-1.0734;3.7844,1.1408,-.0778;1.7227,-1.2787,1.0292;1.0263,3.0504,1.3034;-3.6536,.9371,1.2716;3.3203,1.1961,.7728;2.4721,1.796,.6486;-3.3085,-1.4917,-.5414;-3.2712,-.826,.2499;3.023,.2344,1.0503;-3.3195,-2.396,-.1888;1.2736,2.6192,.4739;.5377,2.0167,.2549;2.5522,-1.084,1.5042;3.1748,-1.7766,1.2443;-2.984,.2397,1.2785;-2.1765,.6446,.9162;-1.3083,-.5197,-2.5125; Optimization basicity/ CONF12 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/CONF12/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 3 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 8 18 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4186 1.4508 1.4004 1.4483 1.8027 1.7911 1.4378 0.9659 1.0562 0.9706 0.9754 0.967 0.9668 1.0463 1.0442 1.4644 1.0348 0.9707 1.5087 1.4717 0.976 0.9668 0.9733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 2 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 8 18 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 107.0922 110.3858 107.8879 107.5356 111.1437 112.6656 119.0329 118.3635 115.2821 112.3953 110.2272 108.4447 108.452 109.1971 105.3542 108.8139 108.7805 110.9527 105.9603 107.2678 107.4977 105.8865 110.6593 111.8868 105.7702 101.4183 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A35 A36 A37 A38 5 2 11 13 11 3 5 2 11 13 11 3 6 8 12 14 15 18 6 8 12 14 15 18 13 19 17 21 19 17 13 19 17 21 19 17 22 9 1 1 1 8 22 9 1 1 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.5296 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.3465 179.2623 169.702 179.7917 174.0175 179.7638 179.3554 179.7243 177.1468 183.6172 175.0663 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 3 3 3 5 5 5 5 5 5 19 19 17 17 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 8 8 8 18 18 18 6 23 6 23 6 23 15 20 9 12 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -83.8472 32.9318 156.4309 89.3281 -29.3154 -153.061 60.7713 -171.77 -56.3553 71.1034 -177.1249 -49.6663 12.0078 -106.5053 -143.881 -25.7722 23.3551 -92.2669 -103.8226 140.5555 -152.5558 92.279 89.6429 -25.5223 -81.2559 34.5965 37.0964 152.9488 117.886 7.2308 -127.4348 121.91 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00083 0.00125 0.00249 0.00278 0.00398 0.00752 0.00795 0.00887 0.00935 0.01034 0.01083 0.01144 0.01211 0.01360 0.01407 0.01645 0.01868 0.02009 0.02209 0.02538 0.02569 0.02618 0.03002 0.03080 0.03939 0.03972 0.04279 0.04411 0.04636 0.05505 0.05631 0.06655 0.06762 0.06968 0.07504 0.07698 0.07884 0.08320 0.08571 0.08990 0.10263 0.10727 0.14387 0.16051 0.22512 0.25418 0.26919 0.30239 0.31440 0.32309 0.34497 0.38552 0.47562 0.48750 0.49069 0.50811 0.50946 0.52125 0.52156 0.52180 0.52407 0.72705 Angle between quadratic step and forces= 65.28 degrees. 1 2 0.00069215 0.00000035 0.00000023 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.68081 2.74154 2.64642 2.73694 3.40664 3.38468 2.71712 1.82533 1.99592 1.83414 1.84330 1.82734 1.82703 1.97717 1.97328 2.76734 1.95541 1.83433 2.85105 2.78104 1.84440 1.82706 1.83932 1.86911 1.92660 1.88300 1.87685 1.93982 1.96639 2.07752 2.06583 2.01205 1.96167 1.92383 1.89272 1.89284 1.90585 1.83878 1.89916 1.89858 1.93649 1.84936 1.87218 1.87619 1.84807 1.93137 1.95279 1.84604 1.77008 3.04612 2.99056 3.12872 2.96186 3.13796 3.03718 3.13747 3.13034 3.13678 3.09180 3.20473 3.05548 -1.46341 0.57477 2.73023 1.55907 -0.51165 -2.67142 1.06066 -2.99795 -0.98358 1.24099 -3.09141 -0.86684 0.20958 -1.85887 -2.51120 -0.44981 0.40762 -1.61036 -1.81205 2.45316 -2.66260 1.61057 1.56456 -0.44545 -1.41818 0.60382 0.64745 2.66946 2.05750 0.12620 -2.22416 2.12773 -0.00001 0.00003 -0.00004 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00003 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00026 -0.00019 -0.00002 0.00088 0.00007 0.00011 -0.00001 -0.00006 -0.00002 -0.00003 0.00000 0.00001 0.00022 -0.00034 -0.00068 0.00012 -0.00000 -0.00027 0.00092 0.00000 -0.00001 0.00002 -0.00012 0.00012 -0.00000 -0.00003 -0.00004 0.00006 -0.00107 0.00028 -0.00036 0.00003 0.00046 0.00016 -0.00001 -0.00005 0.00009 0.00002 -0.00001 0.00030 -0.00002 -0.00035 -0.00015 -0.00009 0.00025 -0.00116 0.00000 -0.00017 -0.00006 0.00032 -0.00012 0.00001 -0.00010 0.00004 0.00007 -0.00029 -0.00003 -0.00022 0.00008 0.00021 0.00021 0.00018 0.00033 0.00085 0.00078 0.00076 -0.00075 -0.00040 -0.00058 -0.00023 -0.00056 -0.00021 -0.00056 -0.00088 0.00025 0.00035 0.00037 0.00035 0.00024 0.00023 -0.00108 -0.00099 -0.00109 -0.00100 0.00101 0.00094 0.00113 0.00106 -0.00056 -0.00008 -0.00046 0.00001 -0.00004 0.00026 -0.00019 -0.00002 0.00088 0.00007 0.00011 -0.00001 -0.00006 -0.00002 -0.00003 0.00000 0.00001 0.00022 -0.00034 -0.00068 0.00012 -0.00000 -0.00027 0.00092 0.00000 -0.00001 0.00002 -0.00012 0.00012 -0.00000 -0.00003 -0.00004 0.00006 -0.00107 0.00028 -0.00036 0.00003 0.00046 0.00016 -0.00001 -0.00005 0.00009 0.00002 -0.00001 0.00030 -0.00002 -0.00035 -0.00015 -0.00009 0.00025 -0.00116 0.00000 -0.00017 -0.00006 0.00032 -0.00012 0.00001 -0.00010 0.00004 0.00007 -0.00029 -0.00003 -0.00022 0.00008 0.00021 0.00021 0.00018 0.00033 0.00085 0.00078 0.00076 -0.00075 -0.00040 -0.00058 -0.00023 -0.00056 -0.00021 -0.00056 -0.00088 0.00025 0.00035 0.00037 0.00035 0.00024 0.00023 -0.00108 -0.00099 -0.00109 -0.00100 0.00101 0.00094 0.00113 0.00106 -0.00056 -0.00008 -0.00046 0.00001 2.68077 2.74180 2.64623 2.73692 3.40752 3.38475 2.71723 1.82532 1.99586 1.83412 1.84327 1.82734 1.82704 1.97739 1.97294 2.76666 1.95552 1.83433 2.85078 2.78196 1.84440 1.82706 1.83934 1.86900 1.92672 1.88300 1.87682 1.93978 1.96644 2.07644 2.06611 2.01169 1.96170 1.92428 1.89288 1.89283 1.90580 1.83887 1.89918 1.89857 1.93679 1.84934 1.87183 1.87604 1.84798 1.93162 1.95164 1.84604 1.76991 3.04606 2.99089 3.12860 2.96187 3.13786 3.03722 3.13754 3.13005 3.13676 3.09157 3.20480 3.05569 -1.46320 0.57495 2.73056 1.55992 -0.51087 -2.67066 1.05991 -2.99835 -0.98417 1.24076 -3.09198 -0.86705 0.20901 -1.85975 -2.51095 -0.44946 0.40799 -1.61001 -1.81180 2.45338 -2.66368 1.60958 1.56348 -0.44645 -1.41718 0.60477 0.64858 2.67052 2.05694 0.12612 -2.22462 2.12774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.002448 0.000692 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.253084e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 684.7176383824 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) -0.0214416376 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.418623 0.000000 1.450762 2.308027 0.000000 1.400423 2.314681 2.300039 0.000000 1.448326 2.317827 2.391272 2.371082 0.000000 2.437984 2.835393 2.873615 3.672449 1.437839 0.000000 4.314740 4.440921 4.449189 3.371583 5.642608 6.746326 0.000000 2.782896 1.802714 3.366982 2.910344 3.983119 4.635444 3.366019 0.000000 4.275862 4.650116 3.220384 4.257961 5.530479 6.062854 3.627862 4.393350 0.000000 4.324777 4.567638 3.362938 5.557242 4.364074 3.500849 7.562140 5.820058 5.135035 0.000000 4.171466 4.136129 4.112571 3.518189 5.587171 6.532630 0.970584 2.956821 2.996994 6.996441 0.000000 3.765238 3.966511 3.399313 3.251012 5.175106 6.053336 1.636860 3.187558 2.022950 6.216873 1.046275 0.000000 3.339712 3.519340 3.501589 4.651885 2.491255 1.056196 7.579819 5.274933 6.544027 3.050417 7.272647 6.755746 0.000000 3.330848 3.448935 3.103372 4.705605 2.892703 1.662842 7.331942 5.074614 5.882602 2.073268 6.914465 6.326091 1.034757 0.000000 3.763735 3.418554 3.919098 3.296067 5.169543 6.041276 1.635231 1.995111 3.461312 6.717047 1.044215 1.703986 6.752732 6.432837 0.000000 3.777809 3.620190 4.136469 5.086727 2.973281 1.648953 7.936409 5.306190 7.125718 3.654255 7.610140 7.198385 0.970686 1.630856 6.977142 0.000000 3.633821 4.162672 2.761567 3.407960 4.906213 5.626614 2.965523 3.962817 0.966985 5.267145 2.510630 1.464413 6.239046 5.707433 3.013282 6.832853 0.000000 2.789551 3.415157 1.791095 2.831067 4.009996 4.662445 3.379220 3.586572 1.551352 4.445871 2.946901 1.986363 5.266453 4.752718 3.160028 5.877603 0.976013 0.000000 3.642754 2.770890 4.075893 3.546559 4.909623 5.595883 2.995134 0.975431 4.411566 6.530697 2.514746 3.005495 6.220721 5.962505 1.471661 6.250086 4.050919 3.902951 0.000000 4.150329 3.246108 4.815322 3.895891 5.296025 6.060098 3.260478 1.550016 5.283841 7.347841 3.013385 3.689460 6.730685 6.591142 2.025973 6.679280 4.850856 4.724601 0.966840 0.000000 3.611740 3.676806 2.826823 4.912233 3.731095 2.893576 6.961553 4.951868 4.897311 0.966823 6.396435 5.708590 2.532804 1.508708 6.011297 3.035159 4.943362 4.075276 5.696684 6.480498 0.000000 2.903333 3.153578 1.911227 4.105081 3.284107 2.822827 6.063543 4.349235 4.024400 1.547134 5.526207 4.796519 2.823073 1.950639 5.217321 3.431124 3.999716 3.112325 5.068924 5.882660 0.973328 0.000000 2.024019 3.174677 2.705482 2.554269 0.965922 1.990164 5.883969 4.723074 5.723391 4.684201 5.929691 5.444922 2.971637 3.402590 5.658811 3.600734 5.043596 4.183233 5.599626 5.982649 4.213859 3.723610 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:-.4167,-.6056,-.6154;-.2415,-1.1411,.6865;-.4233,.8392,-.4848;.6657,-.9504,-1.4344;-1.6815,-1.0896,-1.129;-2.8394,-.7117,-.365;3.8831,-.2576,-.7023;1.4264,-1.2899,1.3542;2.0777,2.8212,-.0516;-2.9486,2.5278,.9576;3.6071,.2471,.0795;2.9621,1.0106,-.2301;-3.6395,-.351,.2227;-3.2759,.4983,.6888;3.0945,-.3953,.7236;-3.8531,-1.0123,.9004;2.0437,2.0682,-.6573;1.1382,1.7102,-.59;2.3448,-1.2288,1.6771;2.6851,-2.1338,1.68;-2.5201,1.6974,1.2057;-1.7037,1.6529,.6775;-1.8092,-.8684,-2.0605; 1.2143932 0.5053389 0.4662358 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.76D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018470554546 -784.018470555 1 7.814130503820e+02 -3.214978959603e+03 9.648399238764e+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 1.04D+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= 1.55D+00 1.58D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.86D-02 1.93D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.43D-05 6.87D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.07D-07 3.06D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.35D-10 1.00D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.24D-13 3.21D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.57D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.712 -0.439 80.148 -2.628 -0.347 75.597 76.324 -0.826 76.259 -2.923 -0.329 72.554 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6890.800S Wed Jun 28 22:12:33 2023 -24.65910 -24.65681 -24.64826 -19.19594 -19.19475 -19.15280 -19.15272 -19.15261 -19.13923 -6.86748 -1.20985 -1.16815 -1.16345 -1.09732 -1.09626 -1.04190 -1.03957 -1.03667 -1.02474 -0.59579 -0.59336 -0.59079 -0.58703 -0.58230 -0.56093 -0.55964 -0.55325 -0.53550 -0.51230 -0.50648 -0.45738 -0.44495 -0.43708 -0.42942 -0.42832 -0.41554 -0.40923 -0.40842 -0.39966 -0.39681 -0.38145 -0.37429 -0.35359 -0.35160 -0.35012 -0.34055 -0.01027 0.01017 0.02254 0.02598 0.06241 0.06503 0.07637 0.09377 0.10062 0.11704 0.12183 0.13367 0.13693 0.14103 0.14444 0.14702 0.15578 0.16086 0.16857 0.17508 0.17836 0.18891 0.19462 0.19578 0.20381 0.20980 0.21372 0.21852 0.22897 0.23899 0.24006 0.24589 0.24804 0.26285 0.26732 0.27028 0.27914 0.28325 0.29815 0.30289 0.31497 0.32145 0.32597 0.33562 0.34220 0.34666 0.35213 0.36696 0.37619 0.39144 0.41965 0.42453 0.45617 0.46434 0.47561 0.48498 0.49073 0.49676 0.50828 0.51207 0.52141 0.52660 0.53099 0.53595 0.56066 0.56961 0.57808 0.60343 0.63287 0.63740 0.64764 0.66427 0.69617 0.74849 0.88909 0.89252 0.91712 0.92897 0.94348 0.95416 0.96211 0.97755 0.99677 0.99929 1.00764 1.02288 1.04023 1.04518 1.05688 1.06783 1.08996 1.10497 1.11132 1.16029 1.17064 1.18571 1.19945 1.21701 1.25091 1.27110 1.29025 1.29589 1.31565 1.32849 1.33601 1.35108 1.36074 1.37637 1.38603 1.40098 1.41027 1.42652 1.42969 1.43406 1.44167 1.45782 1.47416 1.47785 1.48095 1.52355 1.52636 1.57466 1.60437 1.61041 1.61696 1.63145 1.64294 1.66308 1.69414 1.72702 1.74344 1.75153 1.79310 1.80099 1.84307 1.86186 1.91409 1.94154 1.94921 1.98149 1.99555 2.00754 2.01123 2.03672 2.06053 2.12738 2.15308 2.17578 2.19281 2.23219 2.23522 2.29698 2.32431 2.36336 2.38698 2.41906 2.49974 2.54540 2.56608 2.57620 2.59433 2.60698 2.68731 2.69395 2.70289 2.70928 2.76808 2.78863 2.79778 2.80616 3.10370 3.11108 3.12355 3.12952 3.13551 3.18140 3.19030 3.20021 3.21755 3.25909 3.26017 3.27111 3.27967 3.28589 3.29908 3.32136 3.47107 3.50061 3.51844 3.64815 3.68927 3.72026 3.77183 3.78613 3.79855 3.81150 3.81924 3.82628 3.83201 3.84547 3.84799 3.85516 3.86178 3.87061 3.90219 3.91089 3.91761 3.93851 3.96373 4.08177 4.20878 4.22928 4.35480 4.63690 4.65652 4.93703 4.95441 4.96168 5.01381 5.09972 5.10477 5.25373 5.31401 5.35031 5.37500 5.51906 5.60727 5.62300 5.63473 5.65617 5.66049 5.76990 5.79472 6.30365 6.31590 6.35551 6.40834 6.46209 6.51883 6.58386 6.64025 6.65883 14.53308 49.83366 49.83923 49.87619 49.88220 49.89884 49.94244 66.81940 66.83633 66.84858 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.933806 -0.434914 -0.468548 -0.382556 -0.772185 0.536152 0.356879 0.348553 0.342700 0.344078 -0.598115 0.550508 -0.565077 0.512920 0.556196 0.364841 -0.684374 0.362480 -0.676810 0.343265 -0.650781 0.346100 0.334882 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.933806 -0.434914 -0.468548 -0.382556 -0.437302 0.865467 0.848836 0.020805 0.015008 0.039398 1.00000 -3.98733868e-01 7.93907611e-01 4.03426403e-01 8.07123494e+01 -4.38591010e-01 8.01476880e+01 -2.62838331e+00 -3.46973591e-01 7.55972011e+01 -0.0010 -0.0008 0.0006 8.6589 15.8377 21.6520 28.8677 37.8273 41.8696 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 -784.0184706 7.887E-10 1.396E-5 0.1718044 0.19001 -783.8284605 -783.8275163 -783.8939356 23.7241574,-5.1086748,-18.6154826,3.9203976,2.3458048,4.6823635 C01 [X(B1F3H13O6)] -0.6590778 0.4199094 0.5842289 2.3776162 0.0387365 0.0304754 0.0319398 2.3030287 0.0844138 0.1917565 0.1028826 2.3165168 -0.8048998 0.1039273 -0.2271295 0.1241391 -0.8612676 0.3157669 -0.2622579 0.3260094 -1.0145569 -0.8648876 0.0696292 0.1136196 0.0589164 -1.2310001 -0.364298 0.1128964 -0.3520369 -0.8287764 -1.1545772 -0.150796 0.2920637 -0.169664 -0.6307237 0.0711504 0.2508211 0.062165 -0.767644 -1.5675628 -0.2652807 -0.0275571 -0.2806251 -0.8610466 -0.1570613 -0.0767741 -0.1605155 -1.1454988 1.4790106 0.2855656 -0.6061614 0.283583 0.4225197 -0.1625765 -0.654696 -0.1716776 0.7484442 0.4849315 0.0309608 -0.0545412 0.0375108 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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:-.1511,-.4488,-.8535;.1333,-1.3737,.1839;-.6461,.7603,-.2228;1.0205,-.1152,-1.5443;-1.1567,-1.0392,-1.7125;-2.4079,-1.3445,-1.0734;3.7844,1.1408,-.0778;1.7227,-1.2787,1.0292;1.0263,3.0504,1.3034;-3.6536,.9371,1.2716;3.3203,1.1961,.7728;2.4721,1.796,.6486;-3.3085,-1.4917,-.5414;-3.2712,-.826,.2499;3.023,.2344,1.0503;-3.3195,-2.396,-.1888;1.2736,2.6192,.4739;.5377,2.0167,.2549;2.5522,-1.084,1.5042;3.1748,-1.7766,1.2443;-2.984,.2397,1.2785;-2.1765,.6446,.9162;-1.3083,-.5197,-2.5125; 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:-.1511,-.4488,-.8535;.1333,-1.3737,.1839;-.6461,.7603,-.2228;1.0205,-.1152,-1.5443;-1.1567,-1.0392,-1.7125;-2.4079,-1.3445,-1.0734;3.7844,1.1408,-.0778;1.7227,-1.2787,1.0292;1.0263,3.0504,1.3034;-3.6536,.9371,1.2716;3.3203,1.1961,.7728;2.4721,1.796,.6486;-3.3085,-1.4917,-.5414;-3.2712,-.826,.2499;3.023,.2344,1.0503;-3.3195,-2.396,-.1888;1.2736,2.6192,.4739;.5377,2.0167,.2549;2.5522,-1.084,1.5042;3.1748,-1.7766,1.2443;-2.984,.2397,1.2785;-2.1765,.6446,.9162;-1.3083,-.5197,-2.5125; 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/ CONF12 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 46 684.7176383824 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) -0.0214416376 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.418623 0.000000 1.450762 2.308027 0.000000 1.400423 2.314681 2.300039 0.000000 1.448326 2.317827 2.391272 2.371082 0.000000 2.437984 2.835393 2.873615 3.672449 1.437839 0.000000 4.314740 4.440921 4.449189 3.371583 5.642608 6.746326 0.000000 2.782896 1.802714 3.366982 2.910344 3.983119 4.635444 3.366019 0.000000 4.275862 4.650116 3.220384 4.257961 5.530479 6.062854 3.627862 4.393350 0.000000 4.324777 4.567638 3.362938 5.557242 4.364074 3.500849 7.562140 5.820058 5.135035 0.000000 4.171466 4.136129 4.112571 3.518189 5.587171 6.532630 0.970584 2.956821 2.996994 6.996441 0.000000 3.765238 3.966511 3.399313 3.251012 5.175106 6.053336 1.636860 3.187558 2.022950 6.216873 1.046275 0.000000 3.339712 3.519340 3.501589 4.651885 2.491255 1.056196 7.579819 5.274933 6.544027 3.050417 7.272647 6.755746 0.000000 3.330848 3.448935 3.103372 4.705605 2.892703 1.662842 7.331942 5.074614 5.882602 2.073268 6.914465 6.326091 1.034757 0.000000 3.763735 3.418554 3.919098 3.296067 5.169543 6.041276 1.635231 1.995111 3.461312 6.717047 1.044215 1.703986 6.752732 6.432837 0.000000 3.777809 3.620190 4.136469 5.086727 2.973281 1.648953 7.936409 5.306190 7.125718 3.654255 7.610140 7.198385 0.970686 1.630856 6.977142 0.000000 3.633821 4.162672 2.761567 3.407960 4.906213 5.626614 2.965523 3.962817 0.966985 5.267145 2.510630 1.464413 6.239046 5.707433 3.013282 6.832853 0.000000 2.789551 3.415157 1.791095 2.831067 4.009996 4.662445 3.379220 3.586572 1.551352 4.445871 2.946901 1.986363 5.266453 4.752718 3.160028 5.877603 0.976013 0.000000 3.642754 2.770890 4.075893 3.546559 4.909623 5.595883 2.995134 0.975431 4.411566 6.530697 2.514746 3.005495 6.220721 5.962505 1.471661 6.250086 4.050919 3.902951 0.000000 4.150329 3.246108 4.815322 3.895891 5.296025 6.060098 3.260478 1.550016 5.283841 7.347841 3.013385 3.689460 6.730685 6.591142 2.025973 6.679280 4.850856 4.724601 0.966840 0.000000 3.611740 3.676806 2.826823 4.912233 3.731095 2.893576 6.961553 4.951868 4.897311 0.966823 6.396435 5.708590 2.532804 1.508708 6.011297 3.035159 4.943362 4.075276 5.696684 6.480498 0.000000 2.903333 3.153578 1.911227 4.105081 3.284107 2.822827 6.063543 4.349235 4.024400 1.547134 5.526207 4.796519 2.823073 1.950639 5.217321 3.431124 3.999716 3.112325 5.068924 5.882660 0.973328 0.000000 2.024019 3.174677 2.705482 2.554269 0.965922 1.990164 5.883969 4.723074 5.723391 4.684201 5.929691 5.444922 2.971637 3.402590 5.658811 3.600734 5.043596 4.183233 5.599626 5.982649 4.213859 3.723610 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:-.4167,-.6056,-.6154;-.2415,-1.1411,.6865;-.4233,.8392,-.4848;.6657,-.9504,-1.4344;-1.6815,-1.0896,-1.129;-2.8394,-.7117,-.365;3.8831,-.2576,-.7023;1.4264,-1.2899,1.3542;2.0777,2.8212,-.0516;-2.9486,2.5278,.9576;3.6071,.2471,.0795;2.9621,1.0106,-.2301;-3.6395,-.351,.2227;-3.2759,.4983,.6888;3.0945,-.3953,.7236;-3.8531,-1.0123,.9004;2.0437,2.0682,-.6573;1.1382,1.7102,-.59;2.3448,-1.2288,1.6771;2.6851,-2.1338,1.68;-2.5201,1.6974,1.2057;-1.7037,1.6529,.6775;-1.8092,-.8684,-2.0605; 1.2143932 0.5053389 0.4662358 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.76D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018470554546 -784.018470555 1 7.814130502695e+02 -3.214978959395e+03 9.648399237814e+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. PT136.200S Wed Jun 28 22:12:51 2023 -24.65910 -24.65681 -24.64826 -19.19594 -19.19475 -19.15280 -19.15272 -19.15261 -19.13923 -6.86748 -1.20985 -1.16815 -1.16345 -1.09732 -1.09626 -1.04190 -1.03957 -1.03667 -1.02474 -0.59579 -0.59336 -0.59079 -0.58703 -0.58230 -0.56093 -0.55964 -0.55325 -0.53550 -0.51230 -0.50648 -0.45738 -0.44495 -0.43708 -0.42942 -0.42832 -0.41554 -0.40923 -0.40842 -0.39966 -0.39681 -0.38145 -0.37429 -0.35359 -0.35160 -0.35012 -0.34055 -0.01027 0.01017 0.02254 0.02598 0.06241 0.06503 0.07637 0.09377 0.10062 0.11704 0.12183 0.13367 0.13693 0.14103 0.14444 0.14702 0.15578 0.16086 0.16857 0.17508 0.17836 0.18891 0.19462 0.19578 0.20381 0.20980 0.21372 0.21852 0.22897 0.23899 0.24006 0.24589 0.24804 0.26285 0.26732 0.27028 0.27914 0.28325 0.29815 0.30289 0.31497 0.32145 0.32597 0.33562 0.34220 0.34666 0.35213 0.36696 0.37619 0.39144 0.41965 0.42453 0.45617 0.46434 0.47561 0.48498 0.49073 0.49676 0.50828 0.51207 0.52141 0.52660 0.53099 0.53595 0.56066 0.56961 0.57808 0.60343 0.63287 0.63740 0.64764 0.66427 0.69617 0.74849 0.88909 0.89252 0.91712 0.92897 0.94348 0.95416 0.96211 0.97755 0.99677 0.99929 1.00764 1.02288 1.04023 1.04518 1.05688 1.06783 1.08996 1.10497 1.11132 1.16029 1.17064 1.18571 1.19945 1.21701 1.25091 1.27110 1.29025 1.29589 1.31565 1.32849 1.33601 1.35108 1.36074 1.37637 1.38603 1.40098 1.41027 1.42652 1.42969 1.43406 1.44167 1.45782 1.47416 1.47785 1.48095 1.52355 1.52636 1.57466 1.60437 1.61041 1.61696 1.63145 1.64294 1.66308 1.69414 1.72702 1.74344 1.75153 1.79310 1.80099 1.84307 1.86186 1.91409 1.94154 1.94921 1.98149 1.99555 2.00754 2.01123 2.03672 2.06053 2.12738 2.15308 2.17578 2.19281 2.23219 2.23522 2.29698 2.32431 2.36336 2.38698 2.41906 2.49974 2.54540 2.56608 2.57620 2.59433 2.60698 2.68731 2.69395 2.70289 2.70928 2.76808 2.78863 2.79778 2.80616 3.10370 3.11108 3.12355 3.12952 3.13551 3.18140 3.19030 3.20021 3.21755 3.25909 3.26017 3.27111 3.27967 3.28589 3.29908 3.32136 3.47107 3.50061 3.51844 3.64815 3.68927 3.72026 3.77183 3.78613 3.79855 3.81150 3.81924 3.82628 3.83201 3.84547 3.84799 3.85516 3.86178 3.87061 3.90219 3.91089 3.91761 3.93851 3.96373 4.08177 4.20878 4.22928 4.35480 4.63690 4.65652 4.93703 4.95441 4.96168 5.01381 5.09972 5.10477 5.25373 5.31401 5.35031 5.37500 5.51906 5.60727 5.62300 5.63473 5.65617 5.66049 5.76990 5.79472 6.30365 6.31590 6.35551 6.40834 6.46209 6.51883 6.58386 6.64025 6.65883 14.53308 49.83366 49.83923 49.87619 49.88220 49.89884 49.94244 66.81940 66.83633 66.84858 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.933806 -0.434914 -0.468548 -0.382556 -0.772185 0.536152 0.356879 0.348553 0.342700 0.344078 -0.598115 0.550508 -0.565077 0.512920 0.556195 0.364841 -0.684374 0.362480 -0.676810 0.343265 -0.650781 0.346100 0.334882 1.00000 -1.0135 2.0179 1.0254 2.4800 -2.4381 -38.6844 -60.6862 -7.0138 -2.5452 -1.6798 31.4981 -4.7482 -26.7500 -7.0138 -2.5452 -1.6798 -9.5910 37.5771 -19.9584 4.3458 -23.6691 11.6734 -15.4579 -13.8372 27.7364 -1.1044 -1221.8995 -386.4464 -397.6944 -89.7546 -182.7352 -73.2087 -3.0765 21.0258 -5.3792 -207.9616 -324.6189 -159.7196 -22.3116 24.6384 0.4032 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF12 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0184706 RMSD=7.662e-10 Dipole=-0.6590777,0.4199096,0.5842291 Quadrupole=23.7241578,-5.1086755,-18.6154822,3.9203975,2.345805,4.6823629 PG=C01 [X(B1F3H13O6)] 0 -0.1511204069 -0.4488296225 -0.8534802585 0 0.133311393 -1.3737208854 0.1839033267 0 -0.6460974681 0.7603051327 -0.2228439366 0 1.0204545774 -0.1151735907 -1.5443283841 0 -1.1566618635 -1.0392430562 -1.712519002 0 -2.4079279268 -1.3445088075 -1.0733574111 0 3.7844213072 1.1407732878 -0.0778154516 0 1.722719385 -1.2787262618 1.0292049715 0 1.0263334441 3.0504088251 1.3033519233 0 -3.6535683554 0.9370961382 1.2715519274 0 3.3202629223 1.1961263393 0.772787678 0 2.4720928283 1.7960317573 0.648641362 0 -3.3084503424 -1.4916951606 -0.5414312065 0 -3.2712102339 -0.8259651779 0.2498585813 0 3.022950881 0.2343579641 1.0502607217 0 -3.3194940342 -2.3959851045 -0.1887718251 0 1.2736108753 2.619204565 0.4739082616 0 0.5376920295 2.0166681104 0.2548753494 0 2.5521552595 -1.0840148369 1.5041663593 0 3.1747567072 -1.776575036 1.2443438049 0 -2.9840087073 0.2396812865 1.2785048115 0 -2.1764859154 0.6446203395 0.9161538032 0 -1.308327223 -0.5196703134 -2.5125485171 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:-.1511,-.4488,-.8535;.1333,-1.3737,.1839;-.6461,.7603,-.2228;1.0205,-.1152,-1.5443;-1.1567,-1.0392,-1.7125;-2.4079,-1.3445,-1.0734;3.7844,1.1408,-.0778;1.7227,-1.2787,1.0292;1.0263,3.0504,1.3034;-3.6536,.9371,1.2716;3.3203,1.1961,.7728;2.4721,1.796,.6486;-3.3085,-1.4917,-.5414;-3.2712,-.826,.2499;3.023,.2344,1.0503;-3.3195,-2.396,-.1888;1.2736,2.6192,.4739;.5377,2.0167,.2549;2.5522,-1.084,1.5042;3.1748,-1.7766,1.2443;-2.984,.2397,1.2785;-2.1765,.6446,.9162;-1.3083,-.5197,-2.5125; 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/ CONF12 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 46 684.7176383824 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) -0.0214416376 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.418623 0.000000 1.450762 2.308027 0.000000 1.400423 2.314681 2.300039 0.000000 1.448326 2.317827 2.391272 2.371082 0.000000 2.437984 2.835393 2.873615 3.672449 1.437839 0.000000 4.314740 4.440921 4.449189 3.371583 5.642608 6.746326 0.000000 2.782896 1.802714 3.366982 2.910344 3.983119 4.635444 3.366019 0.000000 4.275862 4.650116 3.220384 4.257961 5.530479 6.062854 3.627862 4.393350 0.000000 4.324777 4.567638 3.362938 5.557242 4.364074 3.500849 7.562140 5.820058 5.135035 0.000000 4.171466 4.136129 4.112571 3.518189 5.587171 6.532630 0.970584 2.956821 2.996994 6.996441 0.000000 3.765238 3.966511 3.399313 3.251012 5.175106 6.053336 1.636860 3.187558 2.022950 6.216873 1.046275 0.000000 3.339712 3.519340 3.501589 4.651885 2.491255 1.056196 7.579819 5.274933 6.544027 3.050417 7.272647 6.755746 0.000000 3.330848 3.448935 3.103372 4.705605 2.892703 1.662842 7.331942 5.074614 5.882602 2.073268 6.914465 6.326091 1.034757 0.000000 3.763735 3.418554 3.919098 3.296067 5.169543 6.041276 1.635231 1.995111 3.461312 6.717047 1.044215 1.703986 6.752732 6.432837 0.000000 3.777809 3.620190 4.136469 5.086727 2.973281 1.648953 7.936409 5.306190 7.125718 3.654255 7.610140 7.198385 0.970686 1.630856 6.977142 0.000000 3.633821 4.162672 2.761567 3.407960 4.906213 5.626614 2.965523 3.962817 0.966985 5.267145 2.510630 1.464413 6.239046 5.707433 3.013282 6.832853 0.000000 2.789551 3.415157 1.791095 2.831067 4.009996 4.662445 3.379220 3.586572 1.551352 4.445871 2.946901 1.986363 5.266453 4.752718 3.160028 5.877603 0.976013 0.000000 3.642754 2.770890 4.075893 3.546559 4.909623 5.595883 2.995134 0.975431 4.411566 6.530697 2.514746 3.005495 6.220721 5.962505 1.471661 6.250086 4.050919 3.902951 0.000000 4.150329 3.246108 4.815322 3.895891 5.296025 6.060098 3.260478 1.550016 5.283841 7.347841 3.013385 3.689460 6.730685 6.591142 2.025973 6.679280 4.850856 4.724601 0.966840 0.000000 3.611740 3.676806 2.826823 4.912233 3.731095 2.893576 6.961553 4.951868 4.897311 0.966823 6.396435 5.708590 2.532804 1.508708 6.011297 3.035159 4.943362 4.075276 5.696684 6.480498 0.000000 2.903333 3.153578 1.911227 4.105081 3.284107 2.822827 6.063543 4.349235 4.024400 1.547134 5.526207 4.796519 2.823073 1.950639 5.217321 3.431124 3.999716 3.112325 5.068924 5.882660 0.973328 0.000000 2.024019 3.174677 2.705482 2.554269 0.965922 1.990164 5.883969 4.723074 5.723391 4.684201 5.929691 5.444922 2.971637 3.402590 5.658811 3.600734 5.043596 4.183233 5.599626 5.982649 4.213859 3.723610 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:-.4167,-.6056,-.6154;-.2415,-1.1411,.6865;-.4233,.8392,-.4848;.6657,-.9504,-1.4344;-1.6815,-1.0896,-1.129;-2.8394,-.7117,-.365;3.8831,-.2576,-.7023;1.4264,-1.2899,1.3542;2.0777,2.8212,-.0516;-2.9486,2.5278,.9576;3.6071,.2471,.0795;2.9621,1.0106,-.2301;-3.6395,-.351,.2227;-3.2759,.4983,.6888;3.0945,-.3953,.7236;-3.8531,-1.0123,.9004;2.0437,2.0682,-.6573;1.1382,1.7102,-.59;2.3448,-1.2288,1.6771;2.6851,-2.1338,1.68;-2.5201,1.6974,1.2057;-1.7037,1.6529,.6775;-1.8092,-.8684,-2.0605; 1.2143932 0.5053389 0.4662358 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.76D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018470554546 -784.018470555 1 7.814130502695e+02 -3.214978959395e+03 9.648399237814e+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. PT1544.100S Wed Jun 28 22:16:32 2023 -24.65910 -24.65681 -24.64826 -19.19594 -19.19475 -19.15280 -19.15272 -19.15261 -19.13923 -6.86748 -1.20985 -1.16815 -1.16345 -1.09732 -1.09626 -1.04190 -1.03957 -1.03667 -1.02474 -0.59579 -0.59336 -0.59079 -0.58703 -0.58230 -0.56093 -0.55964 -0.55325 -0.53550 -0.51230 -0.50648 -0.45738 -0.44495 -0.43708 -0.42942 -0.42832 -0.41554 -0.40923 -0.40842 -0.39966 -0.39681 -0.38145 -0.37429 -0.35359 -0.35160 -0.35012 -0.34055 -0.01027 0.01017 0.02254 0.02598 0.06241 0.06503 0.07637 0.09377 0.10062 0.11704 0.12183 0.13367 0.13693 0.14103 0.14444 0.14702 0.15578 0.16086 0.16857 0.17508 0.17836 0.18891 0.19462 0.19578 0.20381 0.20980 0.21372 0.21852 0.22897 0.23899 0.24006 0.24589 0.24804 0.26285 0.26732 0.27028 0.27914 0.28325 0.29815 0.30289 0.31497 0.32145 0.32597 0.33562 0.34220 0.34666 0.35213 0.36696 0.37619 0.39144 0.41965 0.42453 0.45617 0.46434 0.47561 0.48498 0.49073 0.49676 0.50828 0.51207 0.52141 0.52660 0.53099 0.53595 0.56066 0.56961 0.57808 0.60343 0.63287 0.63740 0.64764 0.66427 0.69617 0.74849 0.88909 0.89252 0.91712 0.92897 0.94348 0.95416 0.96211 0.97755 0.99677 0.99929 1.00764 1.02288 1.04023 1.04518 1.05688 1.06783 1.08996 1.10497 1.11132 1.16029 1.17064 1.18571 1.19945 1.21701 1.25091 1.27110 1.29025 1.29589 1.31565 1.32849 1.33601 1.35108 1.36074 1.37637 1.38603 1.40098 1.41027 1.42652 1.42969 1.43406 1.44167 1.45782 1.47416 1.47785 1.48095 1.52355 1.52636 1.57466 1.60437 1.61041 1.61696 1.63145 1.64294 1.66308 1.69414 1.72702 1.74344 1.75153 1.79310 1.80099 1.84307 1.86186 1.91409 1.94154 1.94921 1.98149 1.99555 2.00754 2.01123 2.03672 2.06053 2.12738 2.15308 2.17578 2.19281 2.23219 2.23522 2.29698 2.32431 2.36336 2.38698 2.41906 2.49974 2.54540 2.56608 2.57620 2.59433 2.60698 2.68731 2.69395 2.70289 2.70928 2.76808 2.78863 2.79778 2.80616 3.10370 3.11108 3.12355 3.12952 3.13551 3.18140 3.19030 3.20021 3.21755 3.25909 3.26017 3.27111 3.27967 3.28589 3.29908 3.32136 3.47107 3.50061 3.51844 3.64815 3.68927 3.72026 3.77183 3.78613 3.79855 3.81150 3.81924 3.82628 3.83201 3.84547 3.84799 3.85516 3.86178 3.87061 3.90219 3.91089 3.91761 3.93851 3.96373 4.08177 4.20878 4.22928 4.35480 4.63690 4.65652 4.93703 4.95441 4.96168 5.01381 5.09972 5.10477 5.25373 5.31401 5.35031 5.37500 5.51906 5.60727 5.62300 5.63473 5.65617 5.66049 5.76990 5.79472 6.30365 6.31590 6.35551 6.40834 6.46209 6.51883 6.58386 6.64025 6.65883 14.53308 49.83366 49.83923 49.87619 49.88220 49.89884 49.94244 66.81940 66.83633 66.84858 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.933806 -0.434914 -0.468548 -0.382556 -0.772185 0.536152 0.356879 0.348553 0.342700 0.344078 -0.598115 0.550508 -0.565077 0.512920 0.556195 0.364841 -0.684374 0.362480 -0.676810 0.343265 -0.650781 0.346100 0.334882 1.00000 -1.0135 2.0179 1.0254 2.4800 -2.4381 -38.6844 -60.6862 -7.0138 -2.5452 -1.6798 31.4981 -4.7482 -26.7500 -7.0138 -2.5452 -1.6798 -9.5910 37.5771 -19.9584 4.3458 -23.6691 11.6734 -15.4579 -13.8372 27.7364 -1.1044 -1221.8995 -386.4464 -397.6944 -89.7546 -182.7352 -73.2087 -3.0765 21.0258 -5.3792 -207.9616 -324.6189 -159.7196 -22.3116 24.6384 0.4032 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF12 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0184706 RMSD=7.662e-10 Dipole=-0.6590777,0.4199096,0.5842291 Quadrupole=23.7241578,-5.1086755,-18.6154822,3.9203975,2.345805,4.6823629 PG=C01 [X(B1F3H13O6)] 0 -0.1511204069 -0.4488296225 -0.8534802585 0 0.133311393 -1.3737208854 0.1839033267 0 -0.6460974681 0.7603051327 -0.2228439366 0 1.0204545774 -0.1151735907 -1.5443283841 0 -1.1566618635 -1.0392430562 -1.712519002 0 -2.4079279268 -1.3445088075 -1.0733574111 0 3.7844213072 1.1407732878 -0.0778154516 0 1.722719385 -1.2787262618 1.0292049715 0 1.0263334441 3.0504088251 1.3033519233 0 -3.6535683554 0.9370961382 1.2715519274 0 3.3202629223 1.1961263393 0.772787678 0 2.4720928283 1.7960317573 0.648641362 0 -3.3084503424 -1.4916951606 -0.5414312065 0 -3.2712102339 -0.8259651779 0.2498585813 0 3.022950881 0.2343579641 1.0502607217 0 -3.3194940342 -2.3959851045 -0.1887718251 0 1.2736108753 2.619204565 0.4739082616 0 0.5376920295 2.0166681104 0.2548753494 0 2.5521552595 -1.0840148369 1.5041663593 0 3.1747567072 -1.776575036 1.2443438049 0 -2.9840087073 0.2396812865 1.2785048115 0 -2.1764859154 0.6446203395 0.9161538032 0 -1.308327223 -0.5196703134 -2.5125485171 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:-.1511,-.4488,-.8535;.1333,-1.3737,.1839;-.6461,.7603,-.2228;1.0205,-.1152,-1.5443;-1.1567,-1.0392,-1.7125;-2.4079,-1.3445,-1.0734;3.7844,1.1408,-.0778;1.7227,-1.2787,1.0292;1.0263,3.0504,1.3034;-3.6536,.9371,1.2716;3.3203,1.1961,.7728;2.4721,1.796,.6486;-3.3085,-1.4917,-.5414;-3.2712,-.826,.2499;3.023,.2344,1.0503;-3.3195,-2.396,-.1888;1.2736,2.6192,.4739;.5377,2.0167,.2549;2.5522,-1.084,1.5042;3.1748,-1.7766,1.2443;-2.984,.2397,1.2785;-2.1765,.6446,.9162;-1.3083,-.5197,-2.5125; 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/ CONF12 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 46 684.7176383824 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) -0.0214416376 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.418623 0.000000 1.450762 2.308027 0.000000 1.400423 2.314681 2.300039 0.000000 1.448326 2.317827 2.391272 2.371082 0.000000 2.437984 2.835393 2.873615 3.672449 1.437839 0.000000 4.314740 4.440921 4.449189 3.371583 5.642608 6.746326 0.000000 2.782896 1.802714 3.366982 2.910344 3.983119 4.635444 3.366019 0.000000 4.275862 4.650116 3.220384 4.257961 5.530479 6.062854 3.627862 4.393350 0.000000 4.324777 4.567638 3.362938 5.557242 4.364074 3.500849 7.562140 5.820058 5.135035 0.000000 4.171466 4.136129 4.112571 3.518189 5.587171 6.532630 0.970584 2.956821 2.996994 6.996441 0.000000 3.765238 3.966511 3.399313 3.251012 5.175106 6.053336 1.636860 3.187558 2.022950 6.216873 1.046275 0.000000 3.339712 3.519340 3.501589 4.651885 2.491255 1.056196 7.579819 5.274933 6.544027 3.050417 7.272647 6.755746 0.000000 3.330848 3.448935 3.103372 4.705605 2.892703 1.662842 7.331942 5.074614 5.882602 2.073268 6.914465 6.326091 1.034757 0.000000 3.763735 3.418554 3.919098 3.296067 5.169543 6.041276 1.635231 1.995111 3.461312 6.717047 1.044215 1.703986 6.752732 6.432837 0.000000 3.777809 3.620190 4.136469 5.086727 2.973281 1.648953 7.936409 5.306190 7.125718 3.654255 7.610140 7.198385 0.970686 1.630856 6.977142 0.000000 3.633821 4.162672 2.761567 3.407960 4.906213 5.626614 2.965523 3.962817 0.966985 5.267145 2.510630 1.464413 6.239046 5.707433 3.013282 6.832853 0.000000 2.789551 3.415157 1.791095 2.831067 4.009996 4.662445 3.379220 3.586572 1.551352 4.445871 2.946901 1.986363 5.266453 4.752718 3.160028 5.877603 0.976013 0.000000 3.642754 2.770890 4.075893 3.546559 4.909623 5.595883 2.995134 0.975431 4.411566 6.530697 2.514746 3.005495 6.220721 5.962505 1.471661 6.250086 4.050919 3.902951 0.000000 4.150329 3.246108 4.815322 3.895891 5.296025 6.060098 3.260478 1.550016 5.283841 7.347841 3.013385 3.689460 6.730685 6.591142 2.025973 6.679280 4.850856 4.724601 0.966840 0.000000 3.611740 3.676806 2.826823 4.912233 3.731095 2.893576 6.961553 4.951868 4.897311 0.966823 6.396435 5.708590 2.532804 1.508708 6.011297 3.035159 4.943362 4.075276 5.696684 6.480498 0.000000 2.903333 3.153578 1.911227 4.105081 3.284107 2.822827 6.063543 4.349235 4.024400 1.547134 5.526207 4.796519 2.823073 1.950639 5.217321 3.431124 3.999716 3.112325 5.068924 5.882660 0.973328 0.000000 2.024019 3.174677 2.705482 2.554269 0.965922 1.990164 5.883969 4.723074 5.723391 4.684201 5.929691 5.444922 2.971637 3.402590 5.658811 3.600734 5.043596 4.183233 5.599626 5.982649 4.213859 3.723610 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:-.4167,-.6056,-.6154;-.2415,-1.1411,.6865;-.4233,.8392,-.4848;.6657,-.9504,-1.4344;-1.6815,-1.0896,-1.129;-2.8394,-.7117,-.365;3.8831,-.2576,-.7023;1.4264,-1.2899,1.3542;2.0777,2.8212,-.0516;-2.9486,2.5278,.9576;3.6071,.2471,.0795;2.9621,1.0106,-.2301;-3.6395,-.351,.2227;-3.2759,.4983,.6888;3.0945,-.3953,.7236;-3.8531,-1.0123,.9004;2.0437,2.0682,-.6573;1.1382,1.7102,-.59;2.3448,-1.2288,1.6771;2.6851,-2.1338,1.68;-2.5201,1.6974,1.2057;-1.7037,1.6529,.6775;-1.8092,-.8684,-2.0605; 1.2143932 0.5053389 0.4662358 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.36D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023484440705 -784.056839153213 -0.033354712508 -784.056984733331 -0.000145580118 -784.057134514078 -0.000149780747 -784.057141891247 -0.000007377169 -784.057142674329 -0.000000783082 -784.057142691618 -0.000000017289 -784.057142698846 -0.000000007228 -784.057142698887 -0.000000000041 -784.057142699 9 7.812994799119e+02 -3.215191121825e+03 9.651269844250e+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. PT2377.300S Wed Jun 28 22:21:30 2023 -24.65728 -24.65494 -24.64621 -19.19535 -19.19426 -19.15260 -19.15253 -19.15230 -19.13748 -6.85733 -1.20615 -1.16535 -1.16030 -1.09616 -1.09529 -1.04079 -1.03842 -1.03549 -1.02218 -0.59435 -0.59064 -0.58922 -0.58606 -0.58100 -0.55942 -0.55828 -0.55177 -0.53264 -0.50943 -0.50353 -0.45646 -0.44469 -0.43608 -0.42890 -0.42716 -0.41528 -0.40884 -0.40841 -0.39896 -0.39610 -0.38064 -0.37327 -0.35383 -0.35181 -0.35025 -0.33998 -0.01110 0.00984 0.02154 0.02508 0.06044 0.06304 0.07445 0.09167 0.09759 0.11515 0.11830 0.13113 0.13515 0.13630 0.14250 0.14403 0.15195 0.15819 0.16581 0.17094 0.17371 0.18416 0.18460 0.19044 0.20108 0.20416 0.21091 0.21296 0.22334 0.23200 0.23565 0.24064 0.24424 0.25423 0.25856 0.26250 0.27040 0.27630 0.28847 0.29605 0.30015 0.30836 0.31578 0.31829 0.32932 0.33546 0.34393 0.35266 0.36363 0.37259 0.39451 0.39930 0.42760 0.43331 0.43788 0.45163 0.45264 0.46210 0.47398 0.48637 0.48989 0.49870 0.50086 0.51227 0.51358 0.52697 0.53206 0.53521 0.55410 0.56153 0.58591 0.59238 0.60662 0.60794 0.61765 0.62952 0.64563 0.64993 0.65667 0.68343 0.68382 0.69315 0.70865 0.71986 0.72465 0.73022 0.76658 0.77904 0.78862 0.79601 0.80789 0.81604 0.82482 0.84072 0.84426 0.84695 0.85200 0.86686 0.88139 0.90183 0.91286 0.93269 0.93499 0.94995 0.96067 0.96547 0.97358 0.98771 1.00296 1.01139 1.01397 1.02721 1.03769 1.04997 1.05547 1.05830 1.07898 1.08456 1.09122 1.10122 1.11141 1.11611 1.13208 1.13955 1.14479 1.15376 1.16804 1.17475 1.18805 1.19883 1.20698 1.20983 1.22108 1.22237 1.24025 1.25438 1.25822 1.26657 1.27664 1.29176 1.29987 1.31275 1.31989 1.33515 1.35178 1.35873 1.37245 1.38353 1.39618 1.40502 1.40764 1.41255 1.42761 1.43215 1.43956 1.46621 1.48205 1.50053 1.50158 1.51704 1.52911 1.54161 1.54800 1.56470 1.57612 1.58615 1.59626 1.59848 1.61294 1.63543 1.64539 1.65784 1.66451 1.67391 1.69708 1.72514 1.73497 1.74389 1.74940 1.76273 1.77733 1.79534 1.79691 1.83113 1.86176 1.87016 1.89624 1.90647 1.94146 1.98342 1.99175 2.01824 2.05967 2.09722 2.17357 2.20700 2.21423 2.25229 2.27234 2.29882 2.31041 2.35590 2.36368 2.38538 2.50613 2.56031 2.59426 2.66164 2.66789 2.68751 2.72370 2.74264 2.75756 2.77083 2.77164 2.78656 2.81950 2.83336 2.84357 2.90296 2.91034 2.92497 2.98438 2.99782 3.03788 3.10645 3.13519 3.15148 3.16479 3.18160 3.19633 3.21557 3.24169 3.25267 3.27910 3.28935 3.32137 3.32651 3.33566 3.36050 3.37215 3.37470 3.40435 3.41762 3.43548 3.44369 3.45221 3.46380 3.48432 3.48910 3.52084 3.52898 3.53527 3.55318 3.62130 3.71878 3.72761 3.74246 3.75730 3.77561 3.81430 3.86381 3.87157 3.90207 4.00267 4.00555 4.01481 4.07509 4.08826 4.10094 4.11103 4.13017 4.13565 4.15100 4.18271 4.21908 4.28419 4.28513 4.30537 4.30989 4.31894 4.33483 4.36490 4.51223 4.53255 4.60107 4.61311 4.62625 4.64185 4.64492 4.65663 4.67975 4.68930 4.73056 4.75810 4.76752 4.77842 4.80268 4.81643 4.83563 4.84070 4.86480 4.88795 4.90642 4.92882 4.93405 4.95264 4.95484 4.98622 4.99592 5.01301 5.05184 5.06579 5.07162 5.08289 5.10122 5.10566 5.11225 5.12940 5.15090 5.15195 5.18297 5.19225 5.19819 5.21174 5.21399 5.23989 5.27095 5.28143 5.28981 5.29911 5.31295 5.31950 5.37574 5.39276 5.40045 5.42655 5.44022 5.45932 5.46064 5.47755 5.48946 5.52688 5.56505 5.57276 5.57756 5.60387 5.63489 5.64686 5.66798 5.69286 5.69490 5.71931 5.72495 5.73845 5.74565 5.74910 5.80435 5.83493 5.88463 5.90139 5.93605 6.14190 6.41951 6.44259 6.48797 6.50371 6.57966 6.60255 6.64488 6.64647 6.65895 6.66616 6.66969 6.68190 6.70472 6.71124 6.73212 6.76752 6.78209 6.78953 6.83488 6.85366 6.90217 6.92856 6.94333 6.96674 6.99311 7.00113 7.01652 7.03610 7.07227 7.08081 7.08437 7.10907 7.12009 7.17196 7.21867 7.32003 7.36094 7.38763 7.44599 7.46972 7.65618 8.03773 8.07030 14.35314 14.35659 14.37555 14.38096 14.38606 14.38857 14.39786 14.39930 14.40233 14.41627 14.41810 14.42140 14.43240 14.43329 14.46143 14.46742 14.47676 14.53063 14.65486 14.65838 14.66172 14.68378 14.78987 14.81264 14.90664 14.91455 14.96507 15.04141 15.04307 15.04667 16.01739 19.33784 19.34442 19.34974 19.36339 19.39359 19.39968 19.41175 19.43022 19.45928 19.51272 19.53963 19.56391 19.57457 19.62859 19.64361 49.94940 49.95799 50.01804 50.02850 50.04900 50.16330 66.98014 67.05391 67.06632 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 1.285213 -0.477159 -0.497296 -0.464359 -1.031465 0.691845 0.304669 0.414484 0.312367 0.304967 -0.692114 0.681211 -0.673377 0.635553 0.688420 0.308119 -0.773445 0.434355 -0.757231 0.310811 -0.727656 0.412211 0.309877 1.00000 -0.9471 2.0839 1.1367 2.5557 -1.2299 -38.6954 -59.9225 -6.6112 -2.5710 -1.7213 32.0527 -5.4128 -26.6399 -6.6112 -2.5710 -1.7213 -8.4464 37.2505 -18.7201 4.5151 -22.3445 12.5294 -14.8375 -13.1758 27.1988 -1.7060 -1192.8502 -387.9049 -393.5239 -85.5227 -178.8085 -70.5799 -3.3637 20.8865 -5.3185 -207.1492 -319.7687 -158.6204 -22.2171 22.9887 -0.1156 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF12water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0571427 RMSD=6.947e-09 Dipole=-0.6451684,0.4330904,0.6381137 Quadrupole=23.8469383,-5.2606436,-18.5862947,4.4006196,2.5432297,4.5715954 PG=C01 [X(B1F3H13O6)] 0 -0.1511204069 -0.4488296225 -0.8534802585 0 0.133311393 -1.3737208854 0.1839033267 0 -0.6460974681 0.7603051327 -0.2228439366 0 1.0204545774 -0.1151735907 -1.5443283841 0 -1.1566618635 -1.0392430562 -1.712519002 0 -2.4079279268 -1.3445088075 -1.0733574111 0 3.7844213072 1.1407732878 -0.0778154516 0 1.722719385 -1.2787262618 1.0292049715 0 1.0263334441 3.0504088251 1.3033519233 0 -3.6535683554 0.9370961382 1.2715519274 0 3.3202629223 1.1961263393 0.772787678 0 2.4720928283 1.7960317573 0.648641362 0 -3.3084503424 -1.4916951606 -0.5414312065 0 -3.2712102339 -0.8259651779 0.2498585813 0 3.022950881 0.2343579641 1.0502607217 0 -3.3194940342 -2.3959851045 -0.1887718251 0 1.2736108753 2.619204565 0.4739082616 0 0.5376920295 2.0166681104 0.2548753494 0 2.5521552595 -1.0840148369 1.5041663593 0 3.1747567072 -1.776575036 1.2443438049 0 -2.9840087073 0.2396812865 1.2785048115 0 -2.1764859154 0.6446203395 0.9161538032 0 -1.308327223 -0.5196703134 -2.5125485171