Gaussian 16 GINC-DEPAZ13 LAMSABHI Optimization basicity/ CONF120 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:.0874,-.9304,-.0916;.5395,-2.1868,.3006;.3013,-.0097,.9334;.8773,-.5286,-1.233;-1.3183,-.925,-.4345;-2.1098,.3522,-.516;3.5621,-1.8868,-1.2763;4.335,.5821,1.1363;-1.7072,2.7979,1.8642;-5.5698,1.3972,.0957;3.3975,-.9384,-1.1506;2.4114,-.797,-1.2366;-2.6373,1.2344,-.5217;-2.1325,1.8809,.0886;3.6741,-.6689,-.1335;-3.5611,1.0593,-.1161;-1.2785,2.7715,1.0005;-.4866,2.2384,1.143;3.9881,-.3203,1.1358;3.1676,-.2763,1.6462;-4.9318,.7946,.4956;-5.2191,-.0835,.2191;-1.5315,-1.5031,-1.1757; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141970/Gau-12281.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141970/" 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/ CONF120 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3917 1.3943 1.445 1.4469 1.5574 1.5047 0.9639 1.028 0.9707 0.9667 0.9647 0.9645 0.9999 1.088 1.0223 1.024 1.5343 1.3532 1.5242 0.9652 0.9674 0.9645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.8217 107.218 112.6928 108.2546 108.7108 110.0494 119.4954 121.8061 113.2598 110.5505 107.1099 108.6639 107.2278 106.6215 108.3018 108.4914 107.4951 104.3282 102.9336 108.9182 105.1674 108.0506 108.66 104.6496 108.1154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 13 11 13 5 4 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 18 20 1 1 9 18 20 1 1 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.6407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.67 175.3571 178.7283 179.7848 181.8002 180.6437 179.4654 180.6169 180.3357 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -41.7063 76.7202 -164.5972 162.8238 -61.4367 40.8398 176.5792 -77.5624 58.177 74.282 -41.309 -24.0681 -139.8022 -161.5801 82.6857 146.4578 -100.1056 -98.251 15.1856 -100.7117 8.5682 15.1607 124.4406 -149.82 -36.7122 94.9467 -151.9455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 650.6621085757 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= 2.55D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 32 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00198 0.00253 0.00467 0.00575 0.00904 0.01420 0.01708 0.01990 0.02266 0.02545 0.02779 0.03066 0.03163 0.03387 0.04382 0.04492 0.04559 0.04898 0.05574 0.05899 0.06268 0.06815 0.06996 0.07218 0.09061 0.09907 0.10570 0.10824 0.11052 0.11748 0.12663 0.13080 0.13532 0.14556 0.15826 0.15860 0.16012 0.16105 0.16220 0.16622 0.17736 0.22330 0.25122 0.29843 0.31062 0.38298 0.40089 0.42784 0.43995 0.45082 0.46935 0.47985 0.53351 0.54087 0.54269 0.54527 0.54537 0.54691 0.55348 0.56789 0.81006 1.69209 -1.47673269e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.65029 2.71189 2.73486 2.71804 3.15094 2.90915 1.82513 1.93594 1.83625 1.82925 1.82672 1.82735 1.87352 2.07485 1.92300 1.92149 2.98247 2.55257 2.96583 1.83701 1.84371 1.82741 1.90111 1.87847 1.98052 1.86693 1.88855 1.94467 2.00796 2.03916 1.95999 1.94486 1.87962 1.91266 1.83741 1.83629 1.90176 1.89726 1.93962 1.84043 1.73341 1.93796 1.85745 1.81711 1.93496 1.83523 1.93464 3.03166 2.86855 2.96240 3.03684 3.12386 3.13301 3.17371 3.13883 3.16600 3.14744 -0.87594 1.16472 -3.05771 3.03354 -0.97115 0.92164 -3.08306 -1.12606 1.15243 1.46482 -0.52626 -0.35892 -2.37007 -2.64208 1.62995 2.21119 -2.09636 -2.07373 -0.09809 -2.08954 -0.17769 -0.08468 1.82717 -2.65437 -0.61830 1.64160 -2.60552 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00005 -0.00002 0.00004 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00009 0.00001 -0.00006 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00010 0.00012 -0.00003 -0.00017 0.00048 -0.00080 0.00003 0.00019 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00019 0.00005 -0.00002 -0.00028 0.00039 0.00013 -0.00002 -0.00002 -0.00000 -0.00004 -0.00005 0.00003 -0.00002 -0.00002 0.00008 -0.00007 0.00034 0.00001 0.00003 -0.00005 -0.00019 0.00001 0.00002 -0.00017 -0.00002 0.00029 0.00005 -0.00007 0.00039 0.00003 -0.00006 -0.00003 0.00003 -0.00006 0.00015 0.00025 -0.00024 -0.00009 -0.00003 -0.00020 0.00008 0.00019 0.00004 0.00005 -0.00031 -0.00038 -0.00037 -0.00026 0.00013 -0.00022 0.00017 -0.00024 0.00016 0.00011 0.00026 -0.00038 -0.00037 -0.00071 -0.00070 -0.00030 -0.00015 -0.00045 -0.00030 0.00033 0.00036 0.00006 0.00009 0.00084 0.00084 0.00094 0.00093 -0.00007 -0.00003 -0.00005 0.00008 0.00021 -0.00034 -0.00004 0.00007 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00007 0.00001 -0.00002 -0.00009 -0.00029 0.00007 0.00001 0.00000 0.00000 -0.00000 0.00007 -0.00002 0.00004 -0.00004 -0.00004 0.00005 0.00002 0.00028 0.00002 0.00001 0.00006 0.00010 -0.00004 0.00016 -0.00005 0.00006 -0.00003 0.00015 -0.00003 -0.00003 0.00011 -0.00006 0.00000 -0.00001 0.00002 -0.00039 0.00019 -0.00011 -0.00000 0.00007 0.00009 -0.00020 -0.00008 -0.00024 0.00028 0.00033 0.00028 -0.00024 0.00008 -0.00020 0.00013 -0.00020 0.00013 -0.00018 -0.00022 0.00011 0.00013 -0.00035 -0.00034 0.00009 0.00009 0.00015 0.00015 -0.00004 0.00006 0.00018 0.00028 -0.00005 -0.00012 -0.00012 -0.00019 0.00003 0.00008 -0.00007 -0.00009 0.00069 -0.00114 -0.00002 0.00026 0.00001 -0.00001 0.00000 -0.00000 -0.00004 -0.00011 0.00006 -0.00003 -0.00037 0.00011 0.00020 -0.00000 -0.00002 0.00000 -0.00004 0.00002 0.00001 0.00002 -0.00005 0.00005 -0.00002 0.00036 0.00029 0.00005 -0.00004 -0.00012 0.00011 -0.00002 -0.00001 -0.00007 0.00035 0.00001 0.00008 0.00036 0.00000 0.00005 -0.00009 0.00003 -0.00007 0.00017 -0.00014 -0.00005 -0.00020 -0.00003 -0.00013 0.00017 -0.00001 -0.00003 -0.00020 -0.00003 -0.00006 -0.00008 -0.00050 0.00022 -0.00042 0.00030 -0.00044 0.00029 -0.00006 0.00004 -0.00026 -0.00023 -0.00107 -0.00104 -0.00022 -0.00006 -0.00030 -0.00014 0.00029 0.00042 0.00024 0.00038 0.00079 0.00072 0.00081 0.00074 2.65032 2.71197 2.73478 2.71795 3.15163 2.90801 1.82511 1.93621 1.83627 1.82924 1.82672 1.82735 1.87347 2.07473 1.92306 1.92145 2.98210 2.55267 2.96603 1.83701 1.84369 1.82741 1.90107 1.87849 1.98053 1.86695 1.88849 1.94472 2.00794 2.03952 1.96028 1.94491 1.87959 1.91253 1.83752 1.83626 1.90176 1.89718 1.93997 1.84044 1.73349 1.93832 1.85745 1.81716 1.93487 1.83526 1.93457 3.03182 2.86841 2.96235 3.03664 3.12383 3.13288 3.17389 3.13882 3.16597 3.14724 -0.87597 1.16466 -3.05780 3.03304 -0.97094 0.92122 -3.08275 -1.12650 1.15271 1.46475 -0.52622 -0.35918 -2.37031 -2.64315 1.62891 2.21097 -2.09642 -2.07403 -0.09824 -2.08925 -0.17727 -0.08444 1.82755 -2.65359 -0.61759 1.64241 -2.60478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000019 0.001591 0.000626 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.269045e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4025 1.4351 1.4472 1.4383 1.6674 1.5395 0.9658 1.0245 0.9717 0.968 0.9667 0.967 0.9914 1.098 1.0176 1.0168 1.5783 1.3508 1.5694 0.9721 0.9756 0.967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.9257 107.6284 113.4754 106.9672 108.2058 111.4215 115.0478 116.8351 112.2993 111.4323 107.6945 109.5872 105.2759 105.2114 108.9631 108.7048 111.1322 105.4489 99.3169 111.0368 106.424 104.1129 110.8653 105.151 110.8465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 13 11 13 5 4 13 11 6 12 14 15 16 6 12 14 15 13 11 17 19 21 13 11 17 19 18 20 1 1 9 18 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.7011 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.356 169.7331 173.9983 178.9837 179.5081 181.8404 179.8419 181.3986 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -50.1876 66.7334 -175.194 173.8092 -55.6431 52.8062 -176.6461 -64.5186 66.0292 83.9279 -30.1525 -20.5647 -135.7952 -151.3803 93.3892 126.692 -120.1124 -118.8159 -5.6203 -119.722 -10.1811 -4.8518 104.6891 -152.0845 -35.4261 94.0566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0193303465 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:.0874,-.9304,-.0916;.5395,-2.1868,.3006;.3013,-.0097,.9334;.8773,-.5286,-1.233;-1.3183,-.925,-.4345;-2.1098,.3521,-.516;3.5621,-1.8868,-1.2763;4.335,.5821,1.1363;-1.7072,2.7979,1.8642;-5.5698,1.3972,.0957;3.3975,-.9384,-1.1506;2.4114,-.797,-1.2366;-2.6373,1.2344,-.5217;-2.1325,1.8809,.0886;3.6741,-.6689,-.1335;-3.5611,1.0593,-.1161;-1.2785,2.7715,1.0004;-.4866,2.2384,1.1431;3.9881,-.3203,1.1358;3.1676,-.2763,1.6463;-4.9318,.7946,.4956;-5.2191,-.0835,.2191;-1.5315,-1.5031,-1.1757; 0.000000 1.391701 0.000000 1.394282 2.279655 0.000000 1.445033 2.283753 2.300948 0.000000 1.446883 2.363045 2.309070 2.369633 0.000000 2.579247 3.759243 2.836389 3.195659 1.504707 0.000000 3.793656 3.422358 4.363356 3.009115 5.044982 6.144993 0.000000 4.673094 4.771896 4.081950 4.336296 6.057921 6.657210 3.537426 0.000000 4.576702 5.686863 3.575422 5.228612 4.392619 3.436459 7.718499 6.476796 0.000000 6.120208 7.086005 6.095216 6.858528 4.873327 3.665840 9.800978 9.992682 4.473173 0.000000 3.475398 3.439832 3.846018 2.554669 4.769867 5.691950 0.970737 2.901826 7.007673 9.349947 0.000000 2.594195 2.792558 3.127502 1.557434 3.817103 4.720252 1.585333 3.351565 6.285048 8.383895 0.999905 0.000000 3.506448 4.740572 3.507218 3.995800 2.531862 1.027957 6.981671 7.196366 3.000329 3.001244 6.444798 5.488813 0.000000 3.586588 4.871422 3.195565 4.075672 2.968050 1.644098 6.963243 6.679345 2.043188 3.471194 6.329688 5.438231 1.022324 0.000000 3.596521 3.509752 3.598430 3.008510 5.008035 5.885780 1.673893 1.901051 6.705868 9.474823 1.087952 1.681615 6.603583 6.345682 0.000000 4.155854 5.246546 4.142800 4.844411 3.011488 1.663257 7.795243 8.009095 3.222008 2.047913 7.313244 6.353934 1.024021 1.660671 7.438815 0.000000 4.094196 5.327299 3.199332 4.530647 3.965443 2.973911 7.093295 6.026914 0.964658 4.595987 6.344720 5.599489 2.554608 1.534323 6.136014 3.064137 0.000000 3.448906 4.620058 2.391397 3.893868 3.631403 2.990839 6.265956 5.098176 1.524176 5.257753 5.517150 4.824399 2.899111 1.987156 5.233864 3.525413 0.965239 0.000000 4.134560 4.009292 3.705408 3.915624 5.566809 6.353345 2.907521 0.966726 6.533835 9.766591 2.440977 2.888193 7.004316 6.588164 1.353206 7.775718 6.108581 5.154594 0.000000 3.596616 3.516767 2.965580 3.687742 4.987298 5.737657 3.360185 1.536156 5.767321 9.030347 2.883332 3.025552 6.377976 5.930472 1.891629 7.082737 5.428955 4.464252 0.967390 0.000000 5.339734 6.233968 5.312634 6.203592 4.108487 3.030369 9.081635 9.291382 4.035336 0.964467 8.665498 7.710812 2.548176 3.030134 8.752134 1.524169 4.184469 4.718422 9.012101 8.250489 0.000000 5.382622 6.131254 5.566931 6.282724 4.043722 3.224636 9.088324 9.621119 4.831395 1.526723 8.766585 7.800825 2.991924 3.661025 8.919466 2.041424 4.928542 5.351801 9.255792 8.509430 0.964460 0.000000 2.030764 2.633624 3.168207 2.599061 0.963878 2.052181 5.109039 6.641499 5.269761 5.131869 4.961335 4.006102 3.023966 3.662072 5.374100 3.436253 4.803331 4.524046 6.099870 5.616923 4.431105 4.190330 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:-.4647,-.7723,-.2419;-1.2406,-1.5408,-1.1047;-.3637,.5298,-.7299;-1.1535,-.7278,1.0276;.8683,-1.3063,-.0646;1.9878,-.4734,.4986;-4.114,-1.1678,.7166;-4.0477,2.2275,-.2736;2.4007,2.7865,-.5074;5.6245,-.2561,.0919;-3.68,-.3499,1.008;-2.6991,-.538,1.0553;2.7448,.13,.8442;2.4718,1.0921,.6322;-3.8255,.4122,.2453;3.5961,-.0893,.3188;1.9468,2.493,.2916;1.0421,2.3203,.0026;-3.9736,1.3651,-.7041;-3.1543,1.4076,-1.2166;4.858,-.4142,-.4717;4.8705,-1.3639,-.6396;.8763,-2.1894,.3215; 1.4123591 0.3742169 0.3347009 -24.65802 -24.64471 -24.64214 -19.20174 -19.17312 -19.17276 -19.15497 -19.15344 -19.12695 -6.85592 -1.20820 -1.16570 -1.15824 -1.10340 -1.08101 -1.05931 -1.04495 -1.03862 -1.01302 -0.60510 -0.59442 -0.57970 -0.57839 -0.57171 -0.56976 -0.55446 -0.55268 -0.53560 -0.50896 -0.50250 -0.46066 -0.44953 -0.43259 -0.42637 -0.42292 -0.41808 -0.41431 -0.40264 -0.39687 -0.38951 -0.37489 -0.36783 -0.36404 -0.35431 -0.34652 -0.32967 -0.01045 0.00737 0.01829 0.03422 0.04226 0.05803 0.08627 0.08908 0.10766 0.11026 0.11937 0.12138 0.13263 0.13808 0.13916 0.14258 0.15228 0.16004 0.16051 0.17018 0.17222 0.17612 0.18606 0.19214 0.19491 0.20731 0.21080 0.21783 0.22048 0.22514 0.22804 0.24922 0.25352 0.25959 0.26707 0.27174 0.28162 0.28889 0.29525 0.29975 0.30222 0.31015 0.31043 0.33149 0.33685 0.34638 0.35323 0.36497 0.37298 0.37890 0.41048 0.41305 0.43362 0.45256 0.46242 0.48085 0.48403 0.48926 0.49416 0.49735 0.50587 0.51630 0.52956 0.54434 0.54684 0.55889 0.57961 0.59979 0.60527 0.62333 0.64215 0.66577 0.67577 0.75260 0.88506 0.89852 0.91355 0.91966 0.93695 0.95032 0.95818 0.97034 0.98466 0.98840 0.99661 1.00091 1.00570 1.02253 1.03280 1.05298 1.08258 1.08990 1.11510 1.13677 1.16569 1.17414 1.20812 1.23426 1.24318 1.26361 1.27911 1.28471 1.29332 1.31097 1.34213 1.34973 1.36292 1.37324 1.38840 1.39304 1.40762 1.41491 1.42349 1.43482 1.44021 1.44337 1.46223 1.47503 1.50073 1.51417 1.52479 1.53779 1.58359 1.60111 1.61057 1.63121 1.63665 1.65551 1.66561 1.67252 1.73199 1.77711 1.79100 1.82354 1.83972 1.87909 1.91678 1.92399 1.95627 1.96460 1.97596 1.98895 2.01495 2.02167 2.04047 2.06438 2.08580 2.12560 2.16586 2.21590 2.25189 2.27450 2.32863 2.33495 2.35817 2.41075 2.50171 2.53726 2.55962 2.58205 2.60053 2.61452 2.62276 2.63292 2.69162 2.72298 2.78251 2.79130 2.79464 2.81271 3.10185 3.10754 3.11655 3.12679 3.14152 3.16228 3.18436 3.20501 3.21832 3.24063 3.26427 3.27272 3.28761 3.29186 3.29778 3.31167 3.45993 3.49086 3.52117 3.64169 3.65007 3.69043 3.76146 3.77741 3.79101 3.79953 3.82387 3.82959 3.83407 3.84268 3.85717 3.86044 3.87015 3.87771 3.89491 3.91091 3.91775 3.96828 4.05809 4.10156 4.23169 4.25554 4.37718 4.64626 4.65967 4.93285 4.94536 4.96026 5.02080 5.09854 5.10629 5.28366 5.31755 5.34497 5.39592 5.54015 5.56675 5.58336 5.59062 5.62077 5.75643 5.78809 5.83628 6.28402 6.30191 6.35096 6.41302 6.42059 6.45740 6.52237 6.57020 6.62110 14.55810 49.83039 49.84153 49.86392 49.87157 49.90680 49.93773 66.82770 66.83525 66.84402 1-A. 1.2365 2.1515 1.0166 2.6817 33.9759 -37.6908 -66.7269 -14.1332 -3.6607 -10.0708 57.4565 -14.2102 -43.2463 -14.1332 -3.6607 -10.0708 118.8937 14.2543 -4.8447 -9.7075 -25.9428 26.4110 -3.8172 4.6985 -9.2287 3.1525 -657.9512 -477.0088 -254.3843 -230.0930 4.9306 -92.6194 -73.4366 2.6940 -11.8408 -261.2064 -549.8171 -139.4097 -23.1476 -51.4049 -7.5810 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:.0893,-1.1369,-.2311;.6934,-2.3758,.0277;.3345,-.2588,.8772;.7498,-.559,-1.3819;-1.3326,-1.2232,-.4299;-2.0962,.1059,-.5736;3.8099,-1.2785,-1.2068;3.4185,.6556,1.7435;-.8955,2.8517,1.3084;-5.3057,1.7173,.462;3.354,-.4474,-.9932;2.415,-.5314,-1.3;-2.5151,1.0396,-.6207;-1.8388,1.6582,-.1786;3.2928,-.3308,.0968;-3.3707,1.046,-.0714;-.6196,2.3923,.5038;-.1187,1.6165,.8074;3.0732,-.1897,1.4221;2.1019,-.1378,1.4981;-4.6762,1.0653,.7995;-5.1379,.2173,.7464;-1.5675,-1.8428,-1.1326; 0.000000 1.402472 0.000000 1.435069 2.309095 0.000000 1.447223 2.300159 2.316471 0.000000 1.438325 2.375466 2.327655 2.384057 0.000000 2.537286 3.781790 2.854143 3.032331 1.539455 0.000000 3.849061 3.527138 4.178659 3.148428 5.201185 6.099133 0.000000 4.265600 4.422561 3.331243 4.285438 5.552140 6.006841 3.549421 0.000000 4.387286 5.611697 3.372553 4.645176 4.451670 3.538820 6.747260 4.860223 0.000000 6.142629 7.275353 5.990760 6.726837 5.022635 3.737647 9.739286 8.881407 4.631757 0.000000 3.422617 3.440836 3.556816 2.635381 4.783633 5.494207 0.971704 2.951317 5.851433 9.043947 0.000000 2.630208 2.851033 3.023703 1.667407 3.908962 4.613484 1.585164 3.417438 5.404456 8.232228 0.991422 0.000000 3.416305 4.730686 3.471263 3.714059 2.560174 1.024457 6.761825 6.398681 3.102945 3.069059 6.065917 5.218670 0.000000 3.395955 4.767351 3.084306 3.614537 2.936265 1.622374 6.448979 5.686637 2.127290 3.526075 5.662326 4.913894 1.017607 0.000000 3.319601 3.308079 3.060300 2.950511 4.740065 5.448042 1.692648 1.923613 5.397940 8.846558 1.097961 1.661935 6.010315 5.510453 0.000000 4.094093 5.313680 4.041161 4.612147 3.071034 1.661448 7.632399 7.038354 3.360233 2.116443 6.949892 6.121392 1.016806 1.653198 6.806308 0.000000 3.673929 4.968460 2.842252 3.760568 3.801573 2.927273 6.001863 4.567161 0.966657 4.734580 5.108319 4.583767 2.585935 1.578256 4.784173 3.116368 0.000000 2.950054 4.147998 1.930591 3.206297 3.326932 2.846011 5.279412 3.782960 1.542736 5.199451 4.422825 3.933725 2.848675 1.983089 3.991891 3.416629 0.972102 0.000000 3.540352 3.519480 2.793203 3.660205 4.889731 5.549112 2.939340 0.967995 5.001309 8.646594 2.445218 2.821376 6.075582 5.486748 1.350760 6.729118 4.598590 3.718642 0.000000 2.835328 3.025668 1.877173 3.209380 4.085521 4.687769 3.396382 1.556586 4.237559 7.706272 2.805402 2.842993 5.214567 4.643889 1.849086 5.814959 3.846640 2.912991 0.975648 0.000000 5.349922 6.424165 5.183354 6.069479 4.234180 3.076113 9.029582 8.159828 4.212398 0.966994 8.365769 7.565868 2.586148 3.059275 8.120848 1.569448 4.278333 4.590764 7.875043 6.919430 0.000000 5.487468 6.422183 5.494640 6.308487 4.235399 3.317636 9.279843 8.625370 5.025342 1.535907 8.693646 7.860903 3.069910 3.716978 8.473401 2.116243 5.020364 5.210945 8.248872 7.287349 0.967021 0.000000 2.013902 2.596519 3.188382 2.660818 0.965817 2.095067 5.407420 6.274803 5.333696 5.402884 5.117325 4.196142 3.077030 3.638801 5.236377 3.566909 4.638162 4.222498 5.549327 4.826177 4.674869 4.530159 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:-.5009,-.9716,-.1578;-1.4129,-1.7957,-.833;-.4381,.2975,-.8249;-1.0293,-.7265,1.1671;.8293,-1.5155,-.1005;1.9249,-.6114,.4929;-4.1565,-.4504,.9286;-3.0996,2.2857,-1.0702;1.6288,2.8637,-.1064;5.5024,.3249,-.0504;-3.4774,.2383,1.0217;-2.6149,-.2126,1.2108;2.5844,.077,.8679;2.1294,.9786,.7427;-3.3335,.7458,.0587;3.4335,.0598,.3088;1.1974,2.224,.4759;.5155,1.7964,-.0693;-3.0194,1.3224,-1.1217;-2.0696,1.1303,-1.235;4.7334,.0547,-.5707;4.9375,-.8392,-.8779;.848,-2.3974,.293; 1.3606515 0.4403342 0.3930995 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= 302 302 302 302 302 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= 2.43D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 4.86472605e-01 8.46482674e-01 3.99959240e-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 -0.008251152 0.001639680 -0.001691857 0.003629889 -0.010219131 0.001989311 0.001537024 0.007984896 0.006207027 0.002023766 0.003112409 -0.006415475 -0.001922870 -0.000613197 -0.000215977 0.000833670 -0.000053140 0.000512820 0.000883830 -0.000522823 -0.000593952 0.001506125 0.001825280 0.000434127 -0.001589009 0.001188203 0.002606166 -0.002061336 0.002388869 -0.000642451 -0.000881104 -0.001092069 -0.000611247 0.001878489 -0.000007514 0.000151045 -0.000906025 0.000999845 0.000036484 -0.001383608 -0.001260304 -0.001471866 -0.000410006 -0.000422625 -0.001554532 0.002663213 0.000425546 -0.001400573 0.000201321 0.001838436 -0.000667023 0.003761812 -0.002496062 -0.000200727 0.000753841 0.000267564 0.001352522 -0.001699910 -0.000760025 0.001205988 -0.000288862 0.000285756 0.001661184 -0.000849989 -0.003182152 -0.000057475 0.000570891 -0.001327443 -0.000633520 0.010219131 0.002586161 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.015778827591 -784.015779895547 -0.000001067956 -784.015779881318 0.000000014229 -784.015779918942 -0.000000037624 -784.015779919118 -0.000000000176 -784.015779919137 -0.000000000019 -784.015779919 6 7.814013837056e+02 -3.192789660740e+03 9.539529102708e+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) PT22494.200S Wed Jun 28 21:44:45 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 0.993901 -0.433859 -0.464961 -0.464394 -0.806583 0.524167 0.368312 0.349482 0.321775 0.343495 -0.561930 0.416908 -0.734343 0.525545 0.583503 0.535765 -0.608426 0.337108 -0.600583 0.353616 -0.643844 0.340747 0.324604 1.00000 -24.66080 -24.65749 -24.64638 -19.20570 -19.18276 -19.16807 -19.15323 -19.14789 -19.13239 -6.86626 -1.20954 -1.16893 -1.16160 -1.10582 -1.08756 -1.05438 -1.03973 -1.03386 -1.01860 -0.60542 -0.59420 -0.58710 -0.58430 -0.57632 -0.56733 -0.55250 -0.55144 -0.53603 -0.50986 -0.50688 -0.45899 -0.45043 -0.43600 -0.43060 -0.42389 -0.41807 -0.41302 -0.40489 -0.40149 -0.39709 -0.38083 -0.36986 -0.36582 -0.35244 -0.34414 -0.33440 -0.00968 0.01046 0.01954 0.03350 0.04401 0.06394 0.08364 0.09261 0.10468 0.11528 0.11888 0.12147 0.13336 0.13866 0.14285 0.14692 0.15380 0.15948 0.16265 0.17137 0.17782 0.17943 0.19245 0.20120 0.20484 0.21243 0.21538 0.21837 0.22107 0.22669 0.24115 0.24444 0.24903 0.25635 0.26801 0.27215 0.27524 0.28221 0.29465 0.29861 0.30403 0.31710 0.32432 0.33065 0.34020 0.34346 0.35468 0.35936 0.37543 0.39728 0.40596 0.43594 0.45706 0.46306 0.47815 0.48049 0.48135 0.48665 0.49652 0.50454 0.51135 0.51585 0.52040 0.53608 0.54541 0.55120 0.57118 0.59246 0.62582 0.64136 0.65464 0.65770 0.66798 0.75311 0.88040 0.90843 0.92233 0.93299 0.94182 0.95111 0.95873 0.97200 0.98547 0.99800 1.01184 1.01364 1.02527 1.03446 1.04613 1.07114 1.07601 1.10600 1.11068 1.14336 1.17696 1.19297 1.21159 1.22511 1.23875 1.26224 1.28137 1.28770 1.30240 1.32569 1.34321 1.35521 1.36619 1.37173 1.37917 1.39383 1.40776 1.41339 1.42120 1.43499 1.43576 1.44799 1.44981 1.46876 1.48725 1.49972 1.52729 1.54250 1.57391 1.59231 1.60984 1.62404 1.63985 1.68161 1.69263 1.70167 1.73733 1.77954 1.79050 1.81972 1.84046 1.87431 1.90059 1.92833 1.96238 1.97279 1.98667 2.00512 2.03596 2.05756 2.06964 2.08801 2.13179 2.17214 2.18896 2.21395 2.23760 2.26267 2.28246 2.36721 2.38358 2.40765 2.48946 2.54241 2.56085 2.57219 2.62365 2.63541 2.64386 2.67215 2.70413 2.73426 2.76990 2.78008 2.78565 2.80589 3.09822 3.10606 3.11132 3.11675 3.13317 3.15837 3.18276 3.18825 3.21094 3.23082 3.25865 3.26285 3.28591 3.29595 3.31750 3.32498 3.46096 3.48614 3.52676 3.66085 3.67606 3.68004 3.76615 3.77739 3.79986 3.80214 3.82359 3.82913 3.83615 3.84169 3.84523 3.86023 3.86974 3.87932 3.88271 3.90327 3.91867 3.94922 3.96983 4.08154 4.20025 4.22117 4.35300 4.64057 4.65000 4.94708 4.95137 4.96352 5.02606 5.10315 5.10337 5.28533 5.30954 5.35387 5.37827 5.53401 5.57866 5.58164 5.60948 5.61756 5.70226 5.74272 5.79849 6.29230 6.32197 6.37724 6.41879 6.43853 6.51116 6.57870 6.59302 6.61960 14.52819 49.82124 49.83412 49.86463 49.86927 49.89449 49.93784 66.82043 66.83827 66.84138 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 0.968875 -0.419780 -0.478738 -0.469004 -0.753598 0.497652 0.371023 0.351718 0.329617 0.344091 -0.500297 0.384305 -0.683910 0.508063 0.560325 0.539126 -0.640183 0.335645 -0.620576 0.359530 -0.654422 0.340337 0.330200 1.00000 1.12185382e+00 1.49399112e+00 2.84526080e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8515 3.7973 0.7232 4.8035 26.9419 -41.2243 -66.5342 -10.5471 -5.5952 -10.4708 53.8808 -14.2854 -39.5953 -10.5471 -5.5952 -10.4708 135.2598 31.3377 -1.9666 6.7373 -5.3395 24.0083 -4.9583 -0.1192 -11.3841 21.8116 -168.3343 -419.5576 -295.9863 -91.0442 -93.3024 -59.2429 -79.2104 -16.6907 -9.0725 -316.6741 -448.1749 -146.0136 -7.9990 4.4000 -10.3286 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0157799 5.37E-9 2.002E-5 40.308814,-19.4735679,-20.8352462,-7.800022,-0.3303822,12.3064962 C01 [X(B1F3H13O6)] -0.6466654 1.7367364 0.3702583 0.000004205 -0.000008093 0.000017997 -0.000000719 0.000009540 0.000017919 0.000012477 0.000013301 0.000014877 -0.000015551 0.000003053 0.000003667 0.000014324 0.000009713 -0.000049584 0.000041314 -0.000081263 0.000006718 0.000008780 -0.000006403 0.000010635 -0.000004750 0.000022026 0.000005690 0.000001621 0.000009776 -0.000002564 -0.000002197 -0.000001359 -0.000016920 -0.000036882 0.000016621 0.000041496 0.000037541 -0.000009202 -0.000011507 -0.000021526 0.000014831 -0.000014051 -0.000003691 0.000002670 -0.000003416 0.000030551 0.000007892 -0.000002043 0.000022379 0.000004550 -0.000013293 -0.000032748 -0.000004439 -0.000027211 0.000011219 0.000000311 0.000002982 -0.000034303 -0.000008081 -0.000022099 0.000006853 0.000014976 0.000012828 -0.000015609 -0.000005868 0.000000782 -0.000003146 -0.000012187 -0.000005586 -0.000020142 0.000007635 0.000032683 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:.0893,-1.1369,-.2311;.6934,-2.3758,.0277;.3345,-.2588,.8772;.7498,-.559,-1.3819;-1.3326,-1.2232,-.4299;-2.0962,.1059,-.5736;3.8099,-1.2785,-1.2068;3.4185,.6556,1.7435;-.8955,2.8517,1.3084;-5.3057,1.7173,.462;3.354,-.4474,-.9932;2.415,-.5314,-1.3;-2.5151,1.0396,-.6207;-1.8388,1.6582,-.1786;3.2928,-.3308,.0968;-3.3707,1.046,-.0714;-.6196,2.3923,.5038;-.1187,1.6165,.8074;3.0732,-.1897,1.4221;2.1019,-.1378,1.4981;-4.6762,1.0653,.7995;-5.1379,.2173,.7464;-1.5675,-1.8428,-1.1326; Gaussian 16 GINC-DEPAZ13 LAMSABHI Optimization basicity/ CONF120 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:.0893,-1.1369,-.2311;.6934,-2.3758,.0277;.3345,-.2588,.8772;.7498,-.559,-1.3819;-1.3326,-1.2232,-.4299;-2.0962,.1059,-.5736;3.8099,-1.2785,-1.2068;3.4185,.6556,1.7435;-.8955,2.8517,1.3084;-5.3057,1.7173,.462;3.354,-.4474,-.9932;2.415,-.5314,-1.3;-2.5151,1.0396,-.6207;-1.8388,1.6582,-.1786;3.2928,-.3308,.0968;-3.3707,1.046,-.0714;-.6196,2.3923,.5038;-.1187,1.6165,.8074;3.0732,-.1897,1.4221;2.1019,-.1378,1.4981;-4.6762,1.0653,.7995;-5.1379,.2173,.7464;-1.5675,-1.8428,-1.1326; Optimization basicity/ CONF120 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/CONF120/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4025 1.4351 1.4472 1.4383 1.6674 1.5395 0.9658 1.0245 0.9717 0.968 0.9667 0.967 0.9914 1.098 1.0176 1.0168 1.5783 1.3508 1.5694 0.9721 0.9756 0.967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 108.9257 107.6284 113.4754 106.9672 108.2058 111.4215 115.0478 116.8351 112.2993 111.4323 107.6945 109.5872 105.2759 105.2114 108.9631 108.7048 111.1322 105.4489 99.3169 111.0368 106.424 104.1129 110.8653 105.151 110.8465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 13 11 13 5 4 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 18 20 1 1 9 18 20 1 1 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.7011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.356 169.7331 173.9983 178.9837 179.5081 181.8404 179.8419 181.3986 180.3351 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -50.1876 66.7334 -175.194 173.8092 -55.6431 52.8062 -176.6461 -64.5186 66.0292 83.9279 -30.1525 -20.5647 -135.7952 -151.3803 93.3892 126.692 -120.1124 -118.8159 -5.6203 -119.722 -10.1811 -4.8518 104.6891 -152.0845 -35.4261 94.0566 -149.2851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00057 0.00200 0.00245 0.00301 0.00450 0.00633 0.00905 0.00971 0.01329 0.01585 0.01602 0.01654 0.01862 0.02109 0.02150 0.02586 0.02888 0.02985 0.03044 0.03223 0.03391 0.03610 0.03687 0.03905 0.04184 0.04365 0.05120 0.05464 0.05783 0.06593 0.07075 0.07365 0.07715 0.08414 0.08607 0.08627 0.08916 0.09551 0.09772 0.10782 0.13899 0.17237 0.19083 0.23985 0.25361 0.28045 0.30368 0.35013 0.37103 0.38338 0.38835 0.42981 0.47540 0.49355 0.50588 0.51873 0.52089 0.52245 0.52264 0.52310 0.63500 0.88091 Angle between quadratic step and forces= 71.29 degrees. 1 2 3 0.00184371 0.00000211 0.00000000 0.00000097 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.65029 2.71189 2.73486 2.71804 3.15094 2.90915 1.82513 1.93594 1.83625 1.82925 1.82672 1.82735 1.87352 2.07485 1.92300 1.92149 2.98247 2.55257 2.96583 1.83701 1.84371 1.82741 1.90111 1.87847 1.98052 1.86693 1.88855 1.94467 2.00796 2.03916 1.95999 1.94486 1.87962 1.91266 1.83741 1.83629 1.90176 1.89726 1.93962 1.84043 1.73341 1.93796 1.85745 1.81711 1.93496 1.83523 1.93464 3.03166 2.86855 2.96240 3.03684 3.12386 3.13301 3.17371 3.13883 3.16600 3.14744 -0.87594 1.16472 -3.05771 3.03354 -0.97115 0.92164 -3.08306 -1.12606 1.15243 1.46482 -0.52626 -0.35892 -2.37007 -2.64208 1.62995 2.21119 -2.09636 -2.07373 -0.09809 -2.08954 -0.17769 -0.08468 1.82717 -2.65437 -0.61830 1.64160 -2.60552 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00005 -0.00002 0.00004 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00009 0.00001 -0.00006 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -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 -0.00007 0.00012 -0.00024 0.00009 0.00217 -0.00310 -0.00007 0.00071 0.00001 0.00002 0.00001 0.00001 -0.00020 0.00038 -0.00006 -0.00032 0.00000 -0.00092 0.00157 0.00001 0.00002 0.00000 -0.00005 0.00017 -0.00007 0.00008 -0.00015 0.00003 0.00020 0.00090 0.00068 0.00069 -0.00003 0.00008 0.00021 0.00004 0.00025 -0.00016 0.00088 -0.00000 0.00048 0.00002 -0.00001 0.00031 -0.00054 -0.00005 -0.00020 0.00049 -0.00129 -0.00008 -0.00019 0.00025 -0.00021 0.00024 -0.00025 0.00004 -0.00035 0.00048 0.00055 0.00044 -0.00184 0.00076 -0.00163 0.00097 -0.00165 0.00095 0.00020 0.00028 -0.00011 -0.00021 -0.00264 -0.00274 -0.00080 -0.00066 -0.00071 -0.00057 0.00030 0.00077 0.00059 0.00107 -0.00142 -0.00204 -0.00164 -0.00226 -0.00007 0.00012 -0.00024 0.00009 0.00217 -0.00310 -0.00007 0.00071 0.00001 0.00002 0.00001 0.00001 -0.00020 0.00038 -0.00006 -0.00032 0.00000 -0.00092 0.00157 0.00001 0.00002 0.00000 -0.00005 0.00017 -0.00007 0.00008 -0.00015 0.00003 0.00020 0.00090 0.00068 0.00069 -0.00003 0.00008 0.00021 0.00004 0.00025 -0.00017 0.00088 -0.00001 0.00048 0.00002 -0.00001 0.00031 -0.00054 -0.00005 -0.00020 0.00049 -0.00129 -0.00008 -0.00019 0.00025 -0.00021 0.00024 -0.00025 0.00004 -0.00035 0.00048 0.00055 0.00044 -0.00184 0.00076 -0.00163 0.00097 -0.00165 0.00095 0.00020 0.00028 -0.00011 -0.00021 -0.00264 -0.00274 -0.00080 -0.00066 -0.00071 -0.00057 0.00030 0.00077 0.00059 0.00107 -0.00142 -0.00204 -0.00164 -0.00226 2.65022 2.71201 2.73462 2.71813 3.15312 2.90605 1.82506 1.93666 1.83627 1.82927 1.82673 1.82736 1.87331 2.07522 1.92294 1.92117 2.98248 2.55164 2.96740 1.83701 1.84372 1.82741 1.90106 1.87864 1.98045 1.86701 1.88840 1.94470 2.00816 2.04006 1.96068 1.94555 1.87960 1.91274 1.83762 1.83632 1.90201 1.89709 1.94050 1.84043 1.73389 1.93798 1.85744 1.81742 1.93443 1.83518 1.93444 3.03215 2.86726 2.96232 3.03665 3.12410 3.13280 3.17396 3.13859 3.16604 3.14710 -0.87545 1.16527 -3.05728 3.03170 -0.97040 0.92001 -3.08209 -1.12771 1.15337 1.46502 -0.52598 -0.35903 -2.37028 -2.64472 1.62721 2.21039 -2.09702 -2.07444 -0.09867 -2.08925 -0.17692 -0.08409 1.82824 -2.65579 -0.62034 1.63996 -2.60778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000019 0.004169 0.001843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.293663e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 673.4289400486 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) -0.0210519062 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.402472 0.000000 1.435069 2.309095 0.000000 1.447223 2.300159 2.316471 0.000000 1.438325 2.375466 2.327655 2.384057 0.000000 2.537286 3.781790 2.854143 3.032331 1.539455 0.000000 3.849061 3.527138 4.178659 3.148428 5.201185 6.099133 0.000000 4.265600 4.422561 3.331243 4.285438 5.552140 6.006841 3.549421 0.000000 4.387286 5.611697 3.372553 4.645176 4.451670 3.538820 6.747260 4.860223 0.000000 6.142629 7.275353 5.990760 6.726837 5.022635 3.737647 9.739286 8.881407 4.631757 0.000000 3.422617 3.440836 3.556816 2.635381 4.783633 5.494207 0.971704 2.951317 5.851433 9.043947 0.000000 2.630208 2.851033 3.023703 1.667407 3.908962 4.613484 1.585164 3.417438 5.404456 8.232228 0.991422 0.000000 3.416305 4.730686 3.471263 3.714059 2.560174 1.024457 6.761825 6.398681 3.102945 3.069059 6.065917 5.218670 0.000000 3.395955 4.767351 3.084306 3.614537 2.936265 1.622374 6.448979 5.686637 2.127290 3.526075 5.662326 4.913894 1.017607 0.000000 3.319601 3.308079 3.060300 2.950511 4.740065 5.448042 1.692648 1.923613 5.397940 8.846558 1.097961 1.661935 6.010315 5.510453 0.000000 4.094093 5.313680 4.041161 4.612147 3.071034 1.661448 7.632399 7.038354 3.360233 2.116443 6.949892 6.121392 1.016806 1.653198 6.806308 0.000000 3.673929 4.968460 2.842252 3.760568 3.801573 2.927273 6.001863 4.567161 0.966657 4.734580 5.108319 4.583767 2.585935 1.578256 4.784173 3.116368 0.000000 2.950054 4.147998 1.930591 3.206297 3.326932 2.846011 5.279412 3.782960 1.542736 5.199451 4.422825 3.933725 2.848675 1.983089 3.991891 3.416629 0.972102 0.000000 3.540352 3.519480 2.793203 3.660205 4.889731 5.549112 2.939340 0.967995 5.001309 8.646594 2.445218 2.821376 6.075582 5.486748 1.350760 6.729118 4.598590 3.718642 0.000000 2.835328 3.025668 1.877173 3.209380 4.085521 4.687769 3.396382 1.556586 4.237559 7.706272 2.805402 2.842993 5.214567 4.643889 1.849086 5.814959 3.846640 2.912991 0.975648 0.000000 5.349922 6.424165 5.183354 6.069479 4.234180 3.076113 9.029582 8.159828 4.212398 0.966994 8.365769 7.565868 2.586148 3.059275 8.120848 1.569448 4.278333 4.590764 7.875043 6.919430 0.000000 5.487468 6.422183 5.494640 6.308487 4.235399 3.317636 9.279843 8.625370 5.025342 1.535907 8.693646 7.860903 3.069910 3.716978 8.473401 2.116243 5.020364 5.210945 8.248872 7.287349 0.967021 0.000000 2.013902 2.596519 3.188382 2.660818 0.965817 2.095067 5.407420 6.274803 5.333696 5.402884 5.117325 4.196142 3.077030 3.638801 5.236377 3.566909 4.638162 4.222498 5.549327 4.826177 4.674869 4.530159 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:-.5009,-.9716,-.1578;-1.4129,-1.7957,-.833;-.4381,.2975,-.8249;-1.0293,-.7265,1.1671;.8293,-1.5155,-.1005;1.9249,-.6114,.4929;-4.1565,-.4504,.9286;-3.0996,2.2857,-1.0702;1.6288,2.8637,-.1064;5.5024,.3249,-.0504;-3.4774,.2383,1.0217;-2.6149,-.2126,1.2108;2.5844,.077,.8679;2.1294,.9786,.7427;-3.3335,.7458,.0587;3.4335,.0598,.3088;1.1974,2.224,.4759;.5155,1.7964,-.0693;-3.0194,1.3224,-1.1217;-2.0696,1.1303,-1.235;4.7334,.0547,-.5707;4.9375,-.8392,-.8779;.848,-2.3974,.293; 1.3606515 0.4403342 0.3930995 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= 2.43D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015779919145 -784.015779919 1 7.814013774829e+02 -3.192789642663e+03 9.539528984166e+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= 2.90D+01 8.98D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.94D+00 1.37D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.60D-02 1.32D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 3.83D-05 7.24D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 6.86D-08 2.84D-05. 45 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.24D-11 8.75D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 7.09D-14 2.49D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 8.71D-17 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.541 -0.289 79.511 -1.108 -2.002 73.224 77.647 0.628 76.561 -0.342 -1.683 69.985 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5553.200S Wed Jun 28 21:56:34 2023 -24.66080 -24.65749 -24.64638 -19.20570 -19.18276 -19.16807 -19.15323 -19.14789 -19.13239 -6.86626 -1.20954 -1.16893 -1.16160 -1.10582 -1.08756 -1.05438 -1.03973 -1.03386 -1.01860 -0.60542 -0.59420 -0.58710 -0.58430 -0.57632 -0.56733 -0.55250 -0.55144 -0.53603 -0.50986 -0.50688 -0.45899 -0.45043 -0.43600 -0.43060 -0.42389 -0.41807 -0.41302 -0.40489 -0.40149 -0.39709 -0.38083 -0.36986 -0.36582 -0.35244 -0.34414 -0.33440 -0.00968 0.01046 0.01954 0.03350 0.04401 0.06394 0.08364 0.09261 0.10468 0.11528 0.11888 0.12147 0.13336 0.13866 0.14285 0.14692 0.15380 0.15948 0.16265 0.17137 0.17782 0.17943 0.19245 0.20120 0.20484 0.21243 0.21538 0.21837 0.22107 0.22669 0.24115 0.24444 0.24903 0.25635 0.26801 0.27215 0.27524 0.28221 0.29465 0.29861 0.30403 0.31710 0.32432 0.33065 0.34020 0.34346 0.35468 0.35936 0.37543 0.39728 0.40596 0.43594 0.45706 0.46306 0.47815 0.48049 0.48135 0.48665 0.49652 0.50454 0.51135 0.51585 0.52040 0.53608 0.54541 0.55120 0.57118 0.59246 0.62582 0.64136 0.65464 0.65770 0.66798 0.75311 0.88040 0.90843 0.92233 0.93299 0.94182 0.95111 0.95873 0.97200 0.98547 0.99800 1.01184 1.01364 1.02527 1.03446 1.04613 1.07114 1.07601 1.10600 1.11068 1.14336 1.17696 1.19297 1.21159 1.22511 1.23875 1.26224 1.28137 1.28770 1.30240 1.32569 1.34321 1.35521 1.36619 1.37173 1.37917 1.39383 1.40776 1.41339 1.42120 1.43499 1.43576 1.44799 1.44981 1.46876 1.48725 1.49972 1.52729 1.54250 1.57391 1.59231 1.60984 1.62404 1.63985 1.68161 1.69263 1.70167 1.73733 1.77954 1.79050 1.81972 1.84046 1.87431 1.90059 1.92833 1.96238 1.97279 1.98667 2.00512 2.03596 2.05756 2.06964 2.08801 2.13179 2.17214 2.18896 2.21395 2.23760 2.26267 2.28246 2.36721 2.38358 2.40765 2.48946 2.54241 2.56085 2.57219 2.62365 2.63541 2.64386 2.67215 2.70413 2.73426 2.76990 2.78008 2.78565 2.80589 3.09822 3.10606 3.11132 3.11675 3.13317 3.15837 3.18276 3.18825 3.21094 3.23082 3.25865 3.26285 3.28591 3.29595 3.31750 3.32498 3.46096 3.48614 3.52676 3.66085 3.67606 3.68004 3.76615 3.77739 3.79986 3.80214 3.82359 3.82913 3.83615 3.84169 3.84523 3.86023 3.86974 3.87932 3.88271 3.90327 3.91867 3.94922 3.96983 4.08154 4.20025 4.22117 4.35300 4.64057 4.65000 4.94708 4.95137 4.96352 5.02606 5.10315 5.10337 5.28533 5.30954 5.35387 5.37827 5.53401 5.57866 5.58164 5.60948 5.61756 5.70226 5.74272 5.79849 6.29230 6.32197 6.37724 6.41879 6.43853 6.51116 6.57870 6.59302 6.61960 14.52819 49.82124 49.83412 49.86463 49.86927 49.89449 49.93784 66.82043 66.83827 66.84138 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 0.968874 -0.419780 -0.478738 -0.469004 -0.753598 0.497652 0.371023 0.351718 0.329617 0.344091 -0.500298 0.384306 -0.683910 0.508063 0.560325 0.539126 -0.640183 0.335645 -0.620576 0.359530 -0.654422 0.340337 0.330200 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 0.968874 -0.419780 -0.478738 -0.469004 -0.423398 0.815357 0.860932 0.025079 0.090672 0.030006 1.00000 1.12185393e+00 1.49399101e+00 2.84525908e-01 8.25413994e+01 -2.88852389e-01 7.95110490e+01 -1.10842669e+00 -2.00191619e+00 7.32244794e+01 -0.0010 -0.0009 -0.0008 10.4991 13.7062 19.8210 25.2325 29.6379 49.5655 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 -784.0157799 2.155E-9 2.001E-5 0.1717471 0.1904256 -783.8253543 -783.8244101 -783.8920783 40.3088137,-19.4735681,-20.8352456,-7.8000239,-0.3303777,12.3064946 C01 [X(B1F3H13O6)] -0.6466655 1.7367362 0.3702584 2.5425697 -0.0332626 0.0364391 0.0998788 2.2511071 -0.0147184 -0.0388148 0.0132177 2.1967588 -0.8011554 0.3107079 -0.0795747 0.2626303 -1.1608756 0.1214617 -0.056409 0.1186288 -0.605967 -0.7977933 -0.0772049 -0.1639438 -0.067232 -0.9878465 -0.3492518 -0.1675182 -0.3616747 -1.000749 -1.1616191 -0.1652907 0.2576845 -0.1789819 -0.6830987 0.2135637 0.3216092 0.2013599 -0.9945213 -1.6190271 0.1429109 -0.1359723 0.126922 -1.1529524 0.0522898 -0.1355391 0.0864521 -0.7710759 0.6548901 -0.5403904 -0.0027226 -0.6075979 1.3515418 0.0150132 0.0055255 0.0058218 0.4010556 0.4729725 -0.0547959 -0.0615706 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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:.0893,-1.1369,-.2311;.6934,-2.3758,.0277;.3345,-.2588,.8772;.7498,-.559,-1.3819;-1.3326,-1.2232,-.4299;-2.0962,.1059,-.5736;3.8099,-1.2785,-1.2068;3.4185,.6556,1.7435;-.8955,2.8517,1.3084;-5.3057,1.7173,.462;3.354,-.4474,-.9932;2.415,-.5314,-1.3;-2.5151,1.0396,-.6207;-1.8388,1.6582,-.1786;3.2928,-.3308,.0968;-3.3707,1.046,-.0714;-.6196,2.3923,.5038;-.1187,1.6165,.8074;3.0732,-.1897,1.4221;2.1019,-.1378,1.4981;-4.6762,1.0653,.7995;-5.1379,.2173,.7464;-1.5675,-1.8428,-1.1326; 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:.0893,-1.1369,-.2311;.6934,-2.3758,.0277;.3345,-.2588,.8772;.7498,-.559,-1.3819;-1.3326,-1.2232,-.4299;-2.0962,.1059,-.5736;3.8099,-1.2785,-1.2068;3.4185,.6556,1.7435;-.8955,2.8517,1.3084;-5.3057,1.7173,.462;3.354,-.4474,-.9932;2.415,-.5314,-1.3;-2.5151,1.0396,-.6207;-1.8388,1.6582,-.1786;3.2928,-.3308,.0968;-3.3707,1.046,-.0714;-.6196,2.3923,.5038;-.1187,1.6165,.8074;3.0732,-.1897,1.4221;2.1019,-.1378,1.4981;-4.6762,1.0653,.7995;-5.1379,.2173,.7464;-1.5675,-1.8428,-1.1326; 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/ CONF120 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 46 673.4289400486 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) -0.0210519062 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402472 0.000000 1.435069 2.309095 0.000000 1.447223 2.300159 2.316471 0.000000 1.438325 2.375466 2.327655 2.384057 0.000000 2.537286 3.781790 2.854143 3.032331 1.539455 0.000000 3.849061 3.527138 4.178659 3.148428 5.201185 6.099133 0.000000 4.265600 4.422561 3.331243 4.285438 5.552140 6.006841 3.549421 0.000000 4.387286 5.611697 3.372553 4.645176 4.451670 3.538820 6.747260 4.860223 0.000000 6.142629 7.275353 5.990760 6.726837 5.022635 3.737647 9.739286 8.881407 4.631757 0.000000 3.422617 3.440836 3.556816 2.635381 4.783633 5.494207 0.971704 2.951317 5.851433 9.043947 0.000000 2.630208 2.851033 3.023703 1.667407 3.908962 4.613484 1.585164 3.417438 5.404456 8.232228 0.991422 0.000000 3.416305 4.730686 3.471263 3.714059 2.560174 1.024457 6.761825 6.398681 3.102945 3.069059 6.065917 5.218670 0.000000 3.395955 4.767351 3.084306 3.614537 2.936265 1.622374 6.448979 5.686637 2.127290 3.526075 5.662326 4.913894 1.017607 0.000000 3.319601 3.308079 3.060300 2.950511 4.740065 5.448042 1.692648 1.923613 5.397940 8.846558 1.097961 1.661935 6.010315 5.510453 0.000000 4.094093 5.313680 4.041161 4.612147 3.071034 1.661448 7.632399 7.038354 3.360233 2.116443 6.949892 6.121392 1.016806 1.653198 6.806308 0.000000 3.673929 4.968460 2.842252 3.760568 3.801573 2.927273 6.001863 4.567161 0.966657 4.734580 5.108319 4.583767 2.585935 1.578256 4.784173 3.116368 0.000000 2.950054 4.147998 1.930591 3.206297 3.326932 2.846011 5.279412 3.782960 1.542736 5.199451 4.422825 3.933725 2.848675 1.983089 3.991891 3.416629 0.972102 0.000000 3.540352 3.519480 2.793203 3.660205 4.889731 5.549112 2.939340 0.967995 5.001309 8.646594 2.445218 2.821376 6.075582 5.486748 1.350760 6.729118 4.598590 3.718642 0.000000 2.835328 3.025668 1.877173 3.209380 4.085521 4.687769 3.396382 1.556586 4.237559 7.706272 2.805402 2.842993 5.214567 4.643889 1.849086 5.814959 3.846640 2.912991 0.975648 0.000000 5.349922 6.424165 5.183354 6.069479 4.234180 3.076113 9.029582 8.159828 4.212398 0.966994 8.365769 7.565868 2.586148 3.059275 8.120848 1.569448 4.278333 4.590764 7.875043 6.919430 0.000000 5.487468 6.422183 5.494640 6.308487 4.235399 3.317636 9.279843 8.625370 5.025342 1.535907 8.693646 7.860903 3.069910 3.716978 8.473401 2.116243 5.020364 5.210945 8.248872 7.287349 0.967021 0.000000 2.013902 2.596519 3.188382 2.660818 0.965817 2.095067 5.407420 6.274803 5.333696 5.402884 5.117325 4.196142 3.077030 3.638801 5.236377 3.566909 4.638162 4.222498 5.549327 4.826177 4.674869 4.530159 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:-.5009,-.9716,-.1578;-1.4129,-1.7957,-.833;-.4381,.2975,-.8249;-1.0293,-.7265,1.1671;.8293,-1.5155,-.1005;1.9249,-.6114,.4929;-4.1565,-.4504,.9286;-3.0996,2.2857,-1.0702;1.6288,2.8637,-.1064;5.5024,.3249,-.0504;-3.4774,.2383,1.0217;-2.6149,-.2126,1.2108;2.5844,.077,.8679;2.1294,.9786,.7427;-3.3335,.7458,.0587;3.4335,.0598,.3088;1.1974,2.224,.4759;.5155,1.7964,-.0693;-3.0194,1.3224,-1.1217;-2.0696,1.1303,-1.235;4.7334,.0547,-.5707;4.9375,-.8392,-.8779;.848,-2.3974,.293; 1.3606515 0.4403342 0.3930995 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= 2.43D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015779919138 -784.015779919 1 7.814013867127e+02 -3.192789647721e+03 9.539528942452e+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. PT115.400S Wed Jun 28 21:56:50 2023 -24.66080 -24.65749 -24.64638 -19.20570 -19.18276 -19.16807 -19.15323 -19.14789 -19.13239 -6.86626 -1.20954 -1.16893 -1.16160 -1.10582 -1.08756 -1.05438 -1.03973 -1.03386 -1.01860 -0.60542 -0.59420 -0.58710 -0.58430 -0.57632 -0.56733 -0.55250 -0.55144 -0.53603 -0.50986 -0.50688 -0.45899 -0.45043 -0.43600 -0.43060 -0.42389 -0.41807 -0.41302 -0.40489 -0.40149 -0.39709 -0.38083 -0.36986 -0.36582 -0.35244 -0.34414 -0.33440 -0.00968 0.01046 0.01954 0.03350 0.04401 0.06394 0.08364 0.09261 0.10468 0.11528 0.11888 0.12147 0.13336 0.13866 0.14285 0.14692 0.15380 0.15948 0.16265 0.17137 0.17782 0.17943 0.19245 0.20120 0.20484 0.21243 0.21538 0.21837 0.22107 0.22669 0.24115 0.24444 0.24903 0.25635 0.26801 0.27215 0.27524 0.28221 0.29465 0.29861 0.30403 0.31710 0.32432 0.33065 0.34020 0.34346 0.35468 0.35936 0.37543 0.39728 0.40596 0.43594 0.45706 0.46306 0.47815 0.48049 0.48135 0.48665 0.49652 0.50454 0.51135 0.51585 0.52040 0.53608 0.54541 0.55120 0.57118 0.59246 0.62582 0.64136 0.65464 0.65770 0.66798 0.75311 0.88040 0.90843 0.92233 0.93299 0.94182 0.95111 0.95873 0.97200 0.98547 0.99800 1.01184 1.01364 1.02527 1.03446 1.04613 1.07114 1.07601 1.10600 1.11068 1.14336 1.17696 1.19297 1.21159 1.22511 1.23875 1.26224 1.28137 1.28770 1.30240 1.32569 1.34321 1.35521 1.36619 1.37173 1.37917 1.39383 1.40776 1.41339 1.42120 1.43499 1.43576 1.44799 1.44981 1.46876 1.48725 1.49972 1.52729 1.54250 1.57391 1.59231 1.60984 1.62404 1.63985 1.68161 1.69263 1.70167 1.73733 1.77954 1.79050 1.81972 1.84046 1.87431 1.90059 1.92833 1.96238 1.97279 1.98667 2.00512 2.03596 2.05756 2.06964 2.08801 2.13179 2.17214 2.18896 2.21395 2.23760 2.26267 2.28246 2.36721 2.38358 2.40765 2.48946 2.54241 2.56085 2.57219 2.62365 2.63541 2.64386 2.67215 2.70413 2.73426 2.76990 2.78008 2.78565 2.80589 3.09822 3.10606 3.11132 3.11675 3.13317 3.15837 3.18276 3.18825 3.21094 3.23083 3.25865 3.26285 3.28591 3.29595 3.31750 3.32498 3.46096 3.48614 3.52676 3.66085 3.67606 3.68004 3.76615 3.77739 3.79986 3.80214 3.82359 3.82913 3.83615 3.84169 3.84523 3.86023 3.86974 3.87932 3.88271 3.90327 3.91867 3.94922 3.96983 4.08154 4.20025 4.22117 4.35300 4.64057 4.65000 4.94708 4.95137 4.96352 5.02606 5.10315 5.10337 5.28533 5.30954 5.35387 5.37827 5.53401 5.57866 5.58164 5.60948 5.61756 5.70226 5.74272 5.79849 6.29230 6.32197 6.37724 6.41879 6.43853 6.51116 6.57870 6.59302 6.61960 14.52819 49.82124 49.83412 49.86463 49.86927 49.89449 49.93784 66.82042 66.83827 66.84138 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 0.968875 -0.419780 -0.478738 -0.469004 -0.753598 0.497652 0.371023 0.351718 0.329617 0.344091 -0.500297 0.384305 -0.683911 0.508063 0.560325 0.539126 -0.640183 0.335645 -0.620576 0.359530 -0.654422 0.340337 0.330200 1.00000 2.8515 3.7973 0.7232 4.8035 26.9419 -41.2243 -66.5342 -10.5471 -5.5952 -10.4708 53.8808 -14.2854 -39.5953 -10.5471 -5.5952 -10.4708 135.2598 31.3377 -1.9666 6.7373 -5.3395 24.0083 -4.9583 -0.1192 -11.3841 21.8116 -168.3343 -419.5576 -295.9863 -91.0442 -93.3024 -59.2429 -79.2104 -16.6906 -9.0725 -316.6741 -448.1749 -146.0136 -7.9990 4.4000 -10.3286 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ13 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF120 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0157799 RMSD=3.041e-09 Dipole=-0.6466654,1.7367364,0.3702583 Quadrupole=40.3088139,-19.4735676,-20.8352463,-7.8000201,-0.330384,12.3064971 PG=C01 [X(B1F3H13O6)] 0 0.0892696417 -1.1368519826 -0.2311039677 0 0.6934074872 -2.3757835463 0.0277252392 0 0.3345331357 -0.2588231759 0.8771990112 0 0.7497944873 -0.559042356 -1.3818853922 0 -1.3326284813 -1.2231531098 -0.4299414622 0 -2.0961814687 0.105860464 -0.5735825562 0 3.8099101985 -1.2785174853 -1.2068279856 0 3.4184505556 0.6556199979 1.7434703271 0 -0.895453312 2.8516917608 1.308413778 0 -5.3056641063 1.7172916054 0.4620416939 0 3.3539644546 -0.447442467 -0.9932005274 0 2.4149610125 -0.5314064739 -1.3000241876 0 -2.5150500742 1.0395855013 -0.6206910316 0 -1.838773036 1.6582149543 -0.178570543 0 3.2927893357 -0.3308322768 0.0968350002 0 -3.3706849655 1.0459894028 -0.0713798724 0 -0.6196385406 2.3923198453 0.5038462444 0 -0.1186747767 1.6165205788 0.8074133208 0 3.0731922071 -0.1896921402 1.4221306649 0 2.1018960878 -0.1377590383 1.4981251417 0 -4.6762244088 1.0653460425 0.7994574494 0 -5.1378769426 0.2172935681 0.7464089544 0 -1.5674732365 -1.8428095217 -1.1325618993 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:.0893,-1.1369,-.2311;.6934,-2.3758,.0277;.3345,-.2588,.8772;.7498,-.559,-1.3819;-1.3326,-1.2232,-.4299;-2.0962,.1059,-.5736;3.8099,-1.2785,-1.2068;3.4185,.6556,1.7435;-.8955,2.8517,1.3084;-5.3057,1.7173,.462;3.354,-.4474,-.9932;2.415,-.5314,-1.3;-2.5151,1.0396,-.6207;-1.8388,1.6582,-.1786;3.2928,-.3308,.0968;-3.3707,1.046,-.0714;-.6196,2.3923,.5038;-.1187,1.6165,.8074;3.0732,-.1897,1.4221;2.1019,-.1378,1.4981;-4.6762,1.0653,.7995;-5.1379,.2173,.7464;-1.5675,-1.8428,-1.1326; 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/ CONF120 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 46 673.4289400486 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) -0.0210519062 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402472 0.000000 1.435069 2.309095 0.000000 1.447223 2.300159 2.316471 0.000000 1.438325 2.375466 2.327655 2.384057 0.000000 2.537286 3.781790 2.854143 3.032331 1.539455 0.000000 3.849061 3.527138 4.178659 3.148428 5.201185 6.099133 0.000000 4.265600 4.422561 3.331243 4.285438 5.552140 6.006841 3.549421 0.000000 4.387286 5.611697 3.372553 4.645176 4.451670 3.538820 6.747260 4.860223 0.000000 6.142629 7.275353 5.990760 6.726837 5.022635 3.737647 9.739286 8.881407 4.631757 0.000000 3.422617 3.440836 3.556816 2.635381 4.783633 5.494207 0.971704 2.951317 5.851433 9.043947 0.000000 2.630208 2.851033 3.023703 1.667407 3.908962 4.613484 1.585164 3.417438 5.404456 8.232228 0.991422 0.000000 3.416305 4.730686 3.471263 3.714059 2.560174 1.024457 6.761825 6.398681 3.102945 3.069059 6.065917 5.218670 0.000000 3.395955 4.767351 3.084306 3.614537 2.936265 1.622374 6.448979 5.686637 2.127290 3.526075 5.662326 4.913894 1.017607 0.000000 3.319601 3.308079 3.060300 2.950511 4.740065 5.448042 1.692648 1.923613 5.397940 8.846558 1.097961 1.661935 6.010315 5.510453 0.000000 4.094093 5.313680 4.041161 4.612147 3.071034 1.661448 7.632399 7.038354 3.360233 2.116443 6.949892 6.121392 1.016806 1.653198 6.806308 0.000000 3.673929 4.968460 2.842252 3.760568 3.801573 2.927273 6.001863 4.567161 0.966657 4.734580 5.108319 4.583767 2.585935 1.578256 4.784173 3.116368 0.000000 2.950054 4.147998 1.930591 3.206297 3.326932 2.846011 5.279412 3.782960 1.542736 5.199451 4.422825 3.933725 2.848675 1.983089 3.991891 3.416629 0.972102 0.000000 3.540352 3.519480 2.793203 3.660205 4.889731 5.549112 2.939340 0.967995 5.001309 8.646594 2.445218 2.821376 6.075582 5.486748 1.350760 6.729118 4.598590 3.718642 0.000000 2.835328 3.025668 1.877173 3.209380 4.085521 4.687769 3.396382 1.556586 4.237559 7.706272 2.805402 2.842993 5.214567 4.643889 1.849086 5.814959 3.846640 2.912991 0.975648 0.000000 5.349922 6.424165 5.183354 6.069479 4.234180 3.076113 9.029582 8.159828 4.212398 0.966994 8.365769 7.565868 2.586148 3.059275 8.120848 1.569448 4.278333 4.590764 7.875043 6.919430 0.000000 5.487468 6.422183 5.494640 6.308487 4.235399 3.317636 9.279843 8.625370 5.025342 1.535907 8.693646 7.860903 3.069910 3.716978 8.473401 2.116243 5.020364 5.210945 8.248872 7.287349 0.967021 0.000000 2.013902 2.596519 3.188382 2.660818 0.965817 2.095067 5.407420 6.274803 5.333696 5.402884 5.117325 4.196142 3.077030 3.638801 5.236377 3.566909 4.638162 4.222498 5.549327 4.826177 4.674869 4.530159 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:-.5009,-.9716,-.1578;-1.4129,-1.7957,-.833;-.4381,.2975,-.8249;-1.0293,-.7265,1.1671;.8293,-1.5155,-.1005;1.9249,-.6114,.4929;-4.1565,-.4504,.9286;-3.0996,2.2857,-1.0702;1.6288,2.8637,-.1064;5.5024,.3249,-.0504;-3.4774,.2383,1.0217;-2.6149,-.2126,1.2108;2.5844,.077,.8679;2.1294,.9786,.7427;-3.3335,.7458,.0587;3.4335,.0598,.3088;1.1974,2.224,.4759;.5155,1.7964,-.0693;-3.0194,1.3224,-1.1217;-2.0696,1.1303,-1.235;4.7334,.0547,-.5707;4.9375,-.8392,-.8779;.848,-2.3974,.293; 1.3606515 0.4403342 0.3930995 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= 2.43D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015779919138 -784.015779919 1 7.814013867127e+02 -3.192789647721e+03 9.539528942452e+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. PT1115.400S Wed Jun 28 21:59:29 2023 -24.66080 -24.65749 -24.64638 -19.20570 -19.18276 -19.16807 -19.15323 -19.14789 -19.13239 -6.86626 -1.20954 -1.16893 -1.16160 -1.10582 -1.08756 -1.05438 -1.03973 -1.03386 -1.01860 -0.60542 -0.59420 -0.58710 -0.58430 -0.57632 -0.56733 -0.55250 -0.55144 -0.53603 -0.50986 -0.50688 -0.45899 -0.45043 -0.43600 -0.43060 -0.42389 -0.41807 -0.41302 -0.40489 -0.40149 -0.39709 -0.38083 -0.36986 -0.36582 -0.35244 -0.34414 -0.33440 -0.00968 0.01046 0.01954 0.03350 0.04401 0.06394 0.08364 0.09261 0.10468 0.11528 0.11888 0.12147 0.13336 0.13866 0.14285 0.14692 0.15380 0.15948 0.16265 0.17137 0.17782 0.17943 0.19245 0.20120 0.20484 0.21243 0.21538 0.21837 0.22107 0.22669 0.24115 0.24444 0.24903 0.25635 0.26801 0.27215 0.27524 0.28221 0.29465 0.29861 0.30403 0.31710 0.32432 0.33065 0.34020 0.34346 0.35468 0.35936 0.37543 0.39728 0.40596 0.43594 0.45706 0.46306 0.47815 0.48049 0.48135 0.48665 0.49652 0.50454 0.51135 0.51585 0.52040 0.53608 0.54541 0.55120 0.57118 0.59246 0.62582 0.64136 0.65464 0.65770 0.66798 0.75311 0.88040 0.90843 0.92233 0.93299 0.94182 0.95111 0.95873 0.97200 0.98547 0.99800 1.01184 1.01364 1.02527 1.03446 1.04613 1.07114 1.07601 1.10600 1.11068 1.14336 1.17696 1.19297 1.21159 1.22511 1.23875 1.26224 1.28137 1.28770 1.30240 1.32569 1.34321 1.35521 1.36619 1.37173 1.37917 1.39383 1.40776 1.41339 1.42120 1.43499 1.43576 1.44799 1.44981 1.46876 1.48725 1.49972 1.52729 1.54250 1.57391 1.59231 1.60984 1.62404 1.63985 1.68161 1.69263 1.70167 1.73733 1.77954 1.79050 1.81972 1.84046 1.87431 1.90059 1.92833 1.96238 1.97279 1.98667 2.00512 2.03596 2.05756 2.06964 2.08801 2.13179 2.17214 2.18896 2.21395 2.23760 2.26267 2.28246 2.36721 2.38358 2.40765 2.48946 2.54241 2.56085 2.57219 2.62365 2.63541 2.64386 2.67215 2.70413 2.73426 2.76990 2.78008 2.78565 2.80589 3.09822 3.10606 3.11132 3.11675 3.13317 3.15837 3.18276 3.18825 3.21094 3.23083 3.25865 3.26285 3.28591 3.29595 3.31750 3.32498 3.46096 3.48614 3.52676 3.66085 3.67606 3.68004 3.76615 3.77739 3.79986 3.80214 3.82359 3.82913 3.83615 3.84169 3.84523 3.86023 3.86974 3.87932 3.88271 3.90327 3.91867 3.94922 3.96983 4.08154 4.20025 4.22117 4.35300 4.64057 4.65000 4.94708 4.95137 4.96352 5.02606 5.10315 5.10337 5.28533 5.30954 5.35387 5.37827 5.53401 5.57866 5.58164 5.60948 5.61756 5.70226 5.74272 5.79849 6.29230 6.32197 6.37724 6.41879 6.43853 6.51116 6.57870 6.59302 6.61960 14.52819 49.82124 49.83412 49.86463 49.86927 49.89449 49.93784 66.82042 66.83827 66.84138 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 0.968875 -0.419780 -0.478738 -0.469004 -0.753598 0.497652 0.371023 0.351718 0.329617 0.344091 -0.500297 0.384305 -0.683911 0.508063 0.560325 0.539126 -0.640183 0.335645 -0.620576 0.359530 -0.654422 0.340337 0.330200 1.00000 2.8515 3.7973 0.7232 4.8035 26.9419 -41.2243 -66.5342 -10.5471 -5.5952 -10.4708 53.8808 -14.2854 -39.5953 -10.5471 -5.5952 -10.4708 135.2598 31.3377 -1.9666 6.7373 -5.3395 24.0083 -4.9583 -0.1192 -11.3841 21.8116 -168.3343 -419.5576 -295.9863 -91.0442 -93.3024 -59.2429 -79.2104 -16.6906 -9.0725 -316.6741 -448.1749 -146.0136 -7.9990 4.4000 -10.3286 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ13 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF120 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0157799 RMSD=3.041e-09 Dipole=-0.6466654,1.7367364,0.3702583 Quadrupole=40.3088139,-19.4735676,-20.8352463,-7.8000201,-0.330384,12.3064971 PG=C01 [X(B1F3H13O6)] 0 0.0892696417 -1.1368519826 -0.2311039677 0 0.6934074872 -2.3757835463 0.0277252392 0 0.3345331357 -0.2588231759 0.8771990112 0 0.7497944873 -0.559042356 -1.3818853922 0 -1.3326284813 -1.2231531098 -0.4299414622 0 -2.0961814687 0.105860464 -0.5735825562 0 3.8099101985 -1.2785174853 -1.2068279856 0 3.4184505556 0.6556199979 1.7434703271 0 -0.895453312 2.8516917608 1.308413778 0 -5.3056641063 1.7172916054 0.4620416939 0 3.3539644546 -0.447442467 -0.9932005274 0 2.4149610125 -0.5314064739 -1.3000241876 0 -2.5150500742 1.0395855013 -0.6206910316 0 -1.838773036 1.6582149543 -0.178570543 0 3.2927893357 -0.3308322768 0.0968350002 0 -3.3706849655 1.0459894028 -0.0713798724 0 -0.6196385406 2.3923198453 0.5038462444 0 -0.1186747767 1.6165205788 0.8074133208 0 3.0731922071 -0.1896921402 1.4221306649 0 2.1018960878 -0.1377590383 1.4981251417 0 -4.6762244088 1.0653460425 0.7994574494 0 -5.1378769426 0.2172935681 0.7464089544 0 -1.5674732365 -1.8428095217 -1.1325618993 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:.0893,-1.1369,-.2311;.6934,-2.3758,.0277;.3345,-.2588,.8772;.7498,-.559,-1.3819;-1.3326,-1.2232,-.4299;-2.0962,.1059,-.5736;3.8099,-1.2785,-1.2068;3.4185,.6556,1.7435;-.8955,2.8517,1.3084;-5.3057,1.7173,.462;3.354,-.4474,-.9932;2.415,-.5314,-1.3;-2.5151,1.0396,-.6207;-1.8388,1.6582,-.1786;3.2928,-.3308,.0968;-3.3707,1.046,-.0714;-.6196,2.3923,.5038;-.1187,1.6165,.8074;3.0732,-.1897,1.4221;2.1019,-.1378,1.4981;-4.6762,1.0653,.7995;-5.1379,.2173,.7464;-1.5675,-1.8428,-1.1326; 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/ CONF120 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 46 673.4289400486 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) -0.0210519062 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.402472 0.000000 1.435069 2.309095 0.000000 1.447223 2.300159 2.316471 0.000000 1.438325 2.375466 2.327655 2.384057 0.000000 2.537286 3.781790 2.854143 3.032331 1.539455 0.000000 3.849061 3.527138 4.178659 3.148428 5.201185 6.099133 0.000000 4.265600 4.422561 3.331243 4.285438 5.552140 6.006841 3.549421 0.000000 4.387286 5.611697 3.372553 4.645176 4.451670 3.538820 6.747260 4.860223 0.000000 6.142629 7.275353 5.990760 6.726837 5.022635 3.737647 9.739286 8.881407 4.631757 0.000000 3.422617 3.440836 3.556816 2.635381 4.783633 5.494207 0.971704 2.951317 5.851433 9.043947 0.000000 2.630208 2.851033 3.023703 1.667407 3.908962 4.613484 1.585164 3.417438 5.404456 8.232228 0.991422 0.000000 3.416305 4.730686 3.471263 3.714059 2.560174 1.024457 6.761825 6.398681 3.102945 3.069059 6.065917 5.218670 0.000000 3.395955 4.767351 3.084306 3.614537 2.936265 1.622374 6.448979 5.686637 2.127290 3.526075 5.662326 4.913894 1.017607 0.000000 3.319601 3.308079 3.060300 2.950511 4.740065 5.448042 1.692648 1.923613 5.397940 8.846558 1.097961 1.661935 6.010315 5.510453 0.000000 4.094093 5.313680 4.041161 4.612147 3.071034 1.661448 7.632399 7.038354 3.360233 2.116443 6.949892 6.121392 1.016806 1.653198 6.806308 0.000000 3.673929 4.968460 2.842252 3.760568 3.801573 2.927273 6.001863 4.567161 0.966657 4.734580 5.108319 4.583767 2.585935 1.578256 4.784173 3.116368 0.000000 2.950054 4.147998 1.930591 3.206297 3.326932 2.846011 5.279412 3.782960 1.542736 5.199451 4.422825 3.933725 2.848675 1.983089 3.991891 3.416629 0.972102 0.000000 3.540352 3.519480 2.793203 3.660205 4.889731 5.549112 2.939340 0.967995 5.001309 8.646594 2.445218 2.821376 6.075582 5.486748 1.350760 6.729118 4.598590 3.718642 0.000000 2.835328 3.025668 1.877173 3.209380 4.085521 4.687769 3.396382 1.556586 4.237559 7.706272 2.805402 2.842993 5.214567 4.643889 1.849086 5.814959 3.846640 2.912991 0.975648 0.000000 5.349922 6.424165 5.183354 6.069479 4.234180 3.076113 9.029582 8.159828 4.212398 0.966994 8.365769 7.565868 2.586148 3.059275 8.120848 1.569448 4.278333 4.590764 7.875043 6.919430 0.000000 5.487468 6.422183 5.494640 6.308487 4.235399 3.317636 9.279843 8.625370 5.025342 1.535907 8.693646 7.860903 3.069910 3.716978 8.473401 2.116243 5.020364 5.210945 8.248872 7.287349 0.967021 0.000000 2.013902 2.596519 3.188382 2.660818 0.965817 2.095067 5.407420 6.274803 5.333696 5.402884 5.117325 4.196142 3.077030 3.638801 5.236377 3.566909 4.638162 4.222498 5.549327 4.826177 4.674869 4.530159 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:-.5009,-.9716,-.1578;-1.4129,-1.7957,-.833;-.4381,.2975,-.8249;-1.0293,-.7265,1.1671;.8293,-1.5155,-.1005;1.9249,-.6114,.4929;-4.1565,-.4504,.9286;-3.0996,2.2857,-1.0702;1.6288,2.8637,-.1064;5.5024,.3249,-.0504;-3.4774,.2383,1.0217;-2.6149,-.2126,1.2108;2.5844,.077,.8679;2.1294,.9786,.7427;-3.3335,.7458,.0587;3.4335,.0598,.3088;1.1974,2.224,.4759;.5155,1.7964,-.0693;-3.0194,1.3224,-1.1217;-2.0696,1.1303,-1.235;4.7334,.0547,-.5707;4.9375,-.8392,-.8779;.848,-2.3974,.293; 1.3606515 0.4403342 0.3930995 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 6.37D-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= 554 554 554 554 554 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020719536889 -784.054040902478 -0.033321365589 -784.054189774339 -0.000148871861 -784.054339855624 -0.000150081284 -784.054347253399 -0.000007397775 -784.054348038879 -0.000000785480 -784.054348057493 -0.000000018614 -784.054348064693 -0.000000007200 -784.054348064708 -0.000000000015 -784.054348065 9 7.812894670000e+02 -3.192974046608e+03 9.542106446989e+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. PT1872.400S Wed Jun 28 22:03:24 2023 -24.65897 -24.65565 -24.64436 -19.20504 -19.18221 -19.16781 -19.15290 -19.14767 -19.13068 -6.85623 -1.20587 -1.16616 -1.15846 -1.10455 -1.08652 -1.05320 -1.03866 -1.03268 -1.01603 -0.60363 -0.59240 -0.58591 -0.58212 -0.57510 -0.56581 -0.55133 -0.55006 -0.53299 -0.50692 -0.50393 -0.45844 -0.44982 -0.43522 -0.42955 -0.42288 -0.41772 -0.41292 -0.40493 -0.40072 -0.39644 -0.38004 -0.36878 -0.36597 -0.35272 -0.34436 -0.33387 -0.01048 0.01003 0.01869 0.03257 0.04285 0.06235 0.08122 0.09052 0.10211 0.11225 0.11651 0.11764 0.13054 0.13460 0.14101 0.14484 0.14995 0.15673 0.15868 0.16845 0.17163 0.17696 0.18911 0.19781 0.19924 0.20543 0.21217 0.21277 0.21771 0.22323 0.23081 0.23824 0.24353 0.24971 0.26094 0.26326 0.27160 0.27616 0.28709 0.29083 0.29701 0.29782 0.30846 0.31470 0.32605 0.33418 0.34200 0.34773 0.36071 0.37926 0.38385 0.40809 0.41636 0.42022 0.43368 0.44228 0.45624 0.46512 0.47035 0.47468 0.48499 0.48910 0.49552 0.50210 0.51206 0.51982 0.52516 0.53655 0.54213 0.55741 0.56639 0.57476 0.60390 0.60876 0.62182 0.62708 0.63293 0.65545 0.66119 0.66446 0.67303 0.69113 0.70166 0.70788 0.73029 0.75278 0.75311 0.78884 0.78949 0.80568 0.80904 0.81561 0.82171 0.82720 0.83880 0.84498 0.85840 0.87158 0.88043 0.89370 0.90111 0.91721 0.92242 0.93987 0.94392 0.96393 0.97853 0.98383 0.99151 0.99862 1.01547 1.02430 1.02542 1.03691 1.04524 1.05415 1.05882 1.07395 1.08584 1.09368 1.10299 1.11700 1.13006 1.13495 1.14675 1.16295 1.16752 1.16809 1.18816 1.19386 1.20217 1.20987 1.21308 1.21543 1.23237 1.24954 1.25449 1.27224 1.28733 1.29325 1.30187 1.31363 1.33148 1.33570 1.33910 1.34818 1.35590 1.37107 1.38560 1.39157 1.39811 1.40974 1.42296 1.43617 1.44321 1.45952 1.46371 1.47719 1.48844 1.50185 1.50448 1.52903 1.54328 1.54565 1.55198 1.57297 1.58370 1.59186 1.59963 1.60636 1.62501 1.64067 1.65680 1.66622 1.67954 1.68679 1.70149 1.71184 1.72973 1.73188 1.75563 1.79393 1.80345 1.82525 1.84474 1.86959 1.88665 1.92922 1.95069 1.98249 1.99292 2.02906 2.06139 2.09338 2.16246 2.17760 2.21548 2.22997 2.25416 2.26449 2.29130 2.30068 2.40694 2.45838 2.50951 2.52777 2.58048 2.65799 2.66873 2.69229 2.71768 2.73194 2.74665 2.75632 2.77893 2.78829 2.79076 2.81009 2.85865 2.89934 2.92190 2.95488 2.97254 3.01189 3.01444 3.11252 3.13225 3.14333 3.15000 3.18780 3.19986 3.21977 3.24380 3.25481 3.27155 3.28983 3.30438 3.33136 3.33549 3.36033 3.37128 3.38497 3.39627 3.41236 3.41799 3.43677 3.44927 3.46409 3.48051 3.48313 3.49796 3.51324 3.53853 3.56524 3.62687 3.65898 3.69433 3.72220 3.74363 3.74982 3.85608 3.90248 3.95045 3.96886 3.98970 4.00143 4.02275 4.04399 4.05545 4.06844 4.08499 4.09935 4.11444 4.15392 4.18036 4.22071 4.22745 4.26113 4.29231 4.30502 4.32274 4.40550 4.42922 4.44538 4.55067 4.59164 4.60397 4.64539 4.65360 4.66315 4.66702 4.68440 4.68871 4.73010 4.74248 4.74708 4.74752 4.78150 4.81008 4.81518 4.85004 4.85826 4.86813 4.87700 4.88996 4.92451 4.92994 4.95446 4.98324 4.99596 5.00765 5.02958 5.05183 5.06664 5.06950 5.08153 5.09314 5.11328 5.12057 5.14575 5.14997 5.15482 5.18452 5.20767 5.21820 5.24674 5.26832 5.27054 5.28083 5.28747 5.29664 5.32016 5.34475 5.36864 5.38714 5.39264 5.41021 5.42276 5.44924 5.45673 5.46897 5.51323 5.53757 5.56951 5.57616 5.58651 5.59183 5.60373 5.61126 5.63721 5.65835 5.69951 5.70948 5.71789 5.73353 5.74266 5.77512 5.83105 5.85372 5.89396 5.90812 5.96514 6.16147 6.40350 6.43846 6.47397 6.51699 6.56552 6.59516 6.64403 6.64923 6.65317 6.66269 6.67296 6.69327 6.71180 6.72324 6.76092 6.77530 6.78275 6.79097 6.85256 6.86672 6.88821 6.93917 6.94317 6.96095 6.97207 6.98427 6.99713 7.00978 7.01894 7.07289 7.07717 7.10306 7.13136 7.15511 7.20621 7.30151 7.35619 7.37965 7.43959 7.45747 7.64939 8.03354 8.06888 14.34135 14.36078 14.36699 14.37185 14.37920 14.38595 14.39049 14.39404 14.40336 14.41430 14.42481 14.42590 14.44245 14.45031 14.45528 14.47551 14.48952 14.54570 14.64305 14.64398 14.66688 14.67574 14.79699 14.86339 14.88973 14.95098 14.97263 15.02066 15.04859 15.05632 16.02870 19.33655 19.34182 19.34667 19.37025 19.38922 19.40564 19.42449 19.42655 19.46155 19.50258 19.53573 19.55108 19.57451 19.63743 19.63911 49.92796 49.95444 49.98787 50.02886 50.03686 50.16742 66.97632 67.05206 67.06220 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 1.304668 -0.466230 -0.509317 -0.504290 -1.041246 0.662690 0.317574 0.309949 0.293949 0.313803 -0.571834 0.435944 -0.878210 0.603916 0.719602 0.631946 -0.707938 0.395512 -0.693957 0.407616 -0.639826 0.310123 0.305555 1.00000 2.7399 3.8997 0.8082 4.8340 26.9977 -41.1837 -65.6294 -10.3398 -5.4705 -10.1443 53.6028 -14.5786 -39.0243 -10.3398 -5.4705 -10.1443 129.2499 31.3878 -1.4920 6.8267 -3.1660 23.4559 -5.0982 0.2787 -10.6297 21.5724 -181.1737 -419.6985 -293.3346 -87.6349 -92.4498 -57.9933 -76.8030 -15.8156 -8.4487 -315.8287 -441.4499 -144.8763 -8.2378 4.4771 -10.5418 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ13 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF120water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0543481 RMSD=6.682e-09 Dipole=-0.591329,1.7728026,0.3529163 Quadrupole=40.019789,-19.3360196,-20.6837695,-7.8981954,-0.3977974,11.9196798 PG=C01 [X(B1F3H13O6)] 0 0.0892696417 -1.1368519826 -0.2311039677 0 0.6934074872 -2.3757835463 0.0277252392 0 0.3345331357 -0.2588231759 0.8771990112 0 0.7497944873 -0.559042356 -1.3818853922 0 -1.3326284813 -1.2231531098 -0.4299414622 0 -2.0961814687 0.105860464 -0.5735825562 0 3.8099101985 -1.2785174853 -1.2068279856 0 3.4184505556 0.6556199979 1.7434703271 0 -0.895453312 2.8516917608 1.308413778 0 -5.3056641063 1.7172916054 0.4620416939 0 3.3539644546 -0.447442467 -0.9932005274 0 2.4149610125 -0.5314064739 -1.3000241876 0 -2.5150500742 1.0395855013 -0.6206910316 0 -1.838773036 1.6582149543 -0.178570543 0 3.2927893357 -0.3308322768 0.0968350002 0 -3.3706849655 1.0459894028 -0.0713798724 0 -0.6196385406 2.3923198453 0.5038462444 0 -0.1186747767 1.6165205788 0.8074133208 0 3.0731922071 -0.1896921402 1.4221306649 0 2.1018960878 -0.1377590383 1.4981251417 0 -4.6762244088 1.0653460425 0.7994574494 0 -5.1378769426 0.2172935681 0.7464089544 0 -1.5674732365 -1.8428095217 -1.1325618993