Gaussian 16 GINC-CIBELES2-093 LAMSABHI Optimization basicity/ CONF104 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:-.5804,.0347,-.052;-.6287,-1.3557,-.0776;-.3807,.4904,1.252;.5228,.4581,-.8537;-1.8106,.5617,-.6342;-3.0121,-.116,-.6795;2.1278,.3486,-.4501;1.8148,.3438,2.5334;3.9437,2.6399,-1.7018;-3.5326,-3.5765,-.3914;3.0482,.3058,-.0968;3.5647,1.147,-.4218;-3.9374,-.6509,-.7236;-3.7729,-1.5953,-.3209;2.9643,.3334,.9366;-4.17,-.7672,-1.657;4.3082,2.3388,-.8606;5.2172,2.087,-1.0633;2.7715,.351,2.4019;3.0547,1.213,2.7287;-3.4517,-2.8967,.2881;-2.5056,-2.8539,.4766;-1.9529,1.4983,-.4564; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141944/Gau-18635.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141944/" 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/ CONF104 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 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.3914 1.3956 1.428 1.4595 1.6585 1.3802 0.9639 1.0697 0.9868 0.9657 0.9649 0.9646 1.0392 1.0372 1.4716 1.0398 0.969 1.4723 1.478 0.9648 0.9644 0.9657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 15 10 10 14 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 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.3966 108.2214 108.9178 108.4945 112.0486 108.6718 126.2581 124.719 113.6848 110.7764 108.4519 106.2721 109.2824 107.5405 107.8977 107.5788 108.7725 104.7279 109.1054 105.3168 104.5655 107.9564 108.2561 104.5324 104.794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 8 20 1 1 22 8 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.6467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.112 179.1992 176.1154 177.086 180.7143 181.2578 179.4433 179.0014 179.377 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 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -73.8708 45.9315 167.9952 24.7542 165.578 -97.6775 43.1463 142.4466 -76.7296 -141.4807 -25.7006 -2.6964 -118.2453 -144.7442 99.7069 -28.6273 -142.4715 -144.0571 102.0987 3.5397 -107.4987 120.0954 9.0569 -113.7663 -2.957 1.807 112.6163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 642.7229603173 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= 2.92D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 41 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00106 0.00170 0.00301 0.00337 0.00826 0.01568 0.01701 0.02387 0.02624 0.02874 0.03042 0.03081 0.03478 0.03809 0.04249 0.04753 0.04885 0.05104 0.05960 0.06087 0.06379 0.06613 0.07210 0.07587 0.08683 0.09809 0.10659 0.11166 0.11462 0.12313 0.12416 0.12613 0.13329 0.14470 0.14949 0.15762 0.15832 0.16307 0.16903 0.17685 0.18737 0.22908 0.27531 0.31607 0.36420 0.39058 0.39649 0.41120 0.41433 0.44312 0.45149 0.49770 0.53779 0.54093 0.54416 0.54530 0.54543 0.54863 0.55176 0.57589 0.85920 1.23801 -2.63323498e-09 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 2.66793 2.69022 2.71187 2.73375 3.23521 2.72235 1.82535 1.99158 1.86296 1.84135 1.82795 1.82735 1.94367 1.95172 2.87300 1.95621 1.83374 2.84808 2.86492 1.82809 1.82691 1.83873 1.90080 1.89115 1.90322 1.87794 1.95962 1.92970 2.06294 2.07533 1.96829 1.94809 1.90330 1.83872 1.92830 1.84532 1.90114 1.89599 1.93271 1.83776 1.93030 1.75645 1.84159 1.94640 1.94804 1.84315 1.74916 3.05184 2.89479 3.12663 2.96666 2.97642 3.11827 3.11493 3.10010 3.10546 3.10709 -1.01485 1.03779 -3.09968 0.76123 3.09113 -1.34697 0.98293 2.83876 -1.11453 -2.62915 -0.60483 -0.27369 -2.29674 -2.60173 1.65840 0.00276 -2.03344 -2.01778 2.22920 0.03638 -1.89338 2.07389 0.14412 -2.06528 -0.13691 -0.04821 1.88017 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00000 0.00003 -0.00005 0.00002 0.00017 -0.00000 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00005 0.00003 0.00000 -0.00009 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00010 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 0.00003 -0.00021 0.00001 0.00001 0.00006 0.00001 -0.00002 0.00005 0.00001 0.00001 -0.00005 -0.00001 -0.00002 -0.00004 0.00003 0.00006 0.00010 0.00004 -0.00001 0.00002 -0.00018 -0.00022 -0.00018 0.00043 0.00045 0.00045 0.00047 0.00041 0.00043 0.00036 0.00031 -0.00077 -0.00076 -0.00083 -0.00082 -0.00010 0.00001 -0.00006 0.00006 -0.00030 -0.00034 -0.00033 -0.00037 0.00044 0.00047 0.00039 0.00042 0.00004 -0.00000 0.00003 -0.00005 0.00002 0.00017 -0.00000 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00005 0.00003 0.00000 -0.00009 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00010 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 0.00003 -0.00021 0.00001 0.00001 0.00006 0.00001 -0.00002 0.00005 0.00001 0.00001 -0.00005 -0.00001 -0.00002 -0.00004 0.00003 0.00006 0.00010 0.00004 -0.00001 0.00002 -0.00018 -0.00022 -0.00018 0.00043 0.00045 0.00045 0.00047 0.00041 0.00043 0.00036 0.00031 -0.00077 -0.00076 -0.00083 -0.00082 -0.00010 0.00001 -0.00006 0.00006 -0.00030 -0.00034 -0.00033 -0.00037 0.00044 0.00047 0.00039 0.00042 2.66797 2.69022 2.71189 2.73369 3.23523 2.72252 1.82535 1.99153 1.86297 1.84135 1.82795 1.82735 1.94367 1.95172 2.87305 1.95624 1.83375 2.84799 2.86492 1.82809 1.82691 1.83873 1.90077 1.89112 1.90322 1.87795 1.95965 1.92971 2.06303 2.07532 1.96831 1.94810 1.90330 1.83871 1.92828 1.84532 1.90109 1.89602 1.93250 1.83776 1.93031 1.75651 1.84159 1.94637 1.94809 1.84316 1.74918 3.05180 2.89478 3.12661 2.96662 2.97646 3.11833 3.11503 3.10014 3.10545 3.10711 -1.01503 1.03757 -3.09986 0.76166 3.09158 -1.34652 0.98340 2.83917 -1.11410 -2.62879 -0.60452 -0.27446 -2.29750 -2.60256 1.65758 0.00266 -2.03342 -2.01784 2.22926 0.03609 -1.89372 2.07356 0.14375 -2.06484 -0.13644 -0.04781 1.88059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001636 0.000517 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.870999e-09 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 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4118 1.4236 1.4351 1.4466 1.712 1.4406 0.9659 1.0539 0.9858 0.9744 0.9673 0.967 1.0285 1.0328 1.5203 1.0352 0.9704 1.5071 1.5161 0.9674 0.9668 0.973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 8 8 15 10 10 14 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 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.9079 108.3546 109.0464 107.5978 112.2782 110.5637 118.1975 118.9077 112.775 111.6171 109.0512 105.351 110.4833 105.7293 108.9273 108.6322 110.736 105.2957 110.5982 100.637 105.5151 111.5202 111.6147 105.6047 100.2197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 11 5 4 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 22 8 20 1 1 22 8 20 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.8578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.8591 179.1428 169.977 170.5366 178.6636 178.4723 177.6226 177.9296 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 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -58.1466 59.4609 -177.5984 43.6155 177.1086 -77.1754 56.3176 162.6491 -63.8579 -150.6394 -34.654 -15.6812 -131.5937 -149.0679 95.0196 0.1583 -116.5075 -115.6103 127.7239 2.0847 -108.4829 118.825 8.2573 -118.3321 -7.8444 -2.7622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0189656855 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:-.5804,.0347,-.0519;-.6287,-1.3556,-.0777;-.3807,.4904,1.252;.5228,.458,-.8537;-1.8106,.5617,-.6342;-3.0121,-.116,-.6795;2.1278,.3486,-.4501;1.8148,.3438,2.5334;3.9437,2.6399,-1.7017;-3.5326,-3.5765,-.3914;3.0481,.3058,-.0968;3.5647,1.147,-.4218;-3.9374,-.6509,-.7236;-3.7729,-1.5953,-.3209;2.9643,.3334,.9366;-4.17,-.7672,-1.657;4.3082,2.3388,-.8606;5.2172,2.087,-1.0633;2.7715,.351,2.4019;3.0548,1.213,2.7287;-3.4517,-2.8966,.2881;-2.5056,-2.8539,.4766;-1.9529,1.4983,-.4564; 0.000000 1.391381 0.000000 1.395637 2.288512 0.000000 1.428010 2.284234 2.291597 0.000000 1.459519 2.320112 2.367978 2.346042 0.000000 2.515905 2.753129 3.320044 3.585487 1.380197 0.000000 2.755244 3.262111 3.034770 1.658526 3.948445 5.165947 0.000000 3.537890 3.959346 2.546354 3.626951 4.819216 5.816668 2.999886 0.000000 5.475069 6.285570 5.660852 4.145094 6.210520 7.551362 3.180223 5.266895 0.000000 4.676664 3.669267 5.401370 5.739150 4.488728 3.511219 6.888415 7.246977 9.810981 0.000000 3.638945 4.034836 3.689228 2.640706 4.895084 6.102810 0.986792 2.905232 2.970791 7.646295 0.000000 4.307661 4.895515 4.335771 3.148683 5.411259 6.701949 1.644059 3.527052 2.002651 8.525511 1.039235 0.000000 3.491497 3.444076 4.225561 4.597870 2.449811 1.069669 6.153075 6.684718 8.596374 2.972077 7.078572 7.720436 0.000000 3.594619 3.162742 4.281482 4.790996 2.932814 1.701676 6.214010 6.567350 8.910084 1.996945 7.084601 7.833974 1.039768 0.000000 3.692070 4.097696 3.363509 3.030112 5.031828 6.207362 1.619587 1.967492 3.638666 7.698123 1.037182 1.693410 7.166491 7.119790 0.000000 4.013050 3.921965 4.939905 4.916226 2.894633 1.649329 6.508751 7.390015 8.800126 3.146434 7.462408 8.063234 0.969022 1.621334 7.670507 0.000000 5.464549 6.215664 5.464935 4.226841 6.375669 7.723064 2.980496 4.660041 0.964887 9.833054 2.510778 1.471628 8.771935 9.004041 3.009583 9.064285 0.000000 6.232750 6.855475 6.264703 4.973383 7.204234 8.527733 3.597553 5.248911 1.528115 10.444417 2.968410 2.006468 9.561295 9.743350 3.485734 9.829478 0.964782 0.000000 4.166111 4.541132 3.358284 3.958128 5.500700 6.569868 2.923745 0.965679 4.842781 7.935351 2.514347 3.039037 7.468702 7.350575 1.477989 8.118470 4.117825 4.582865 0.000000 4.725980 5.295408 3.808587 4.451328 5.950210 7.084432 3.422192 1.526788 4.738656 8.721713 2.967574 3.192158 8.017644 7.987731 1.998362 8.680618 3.965050 4.451902 0.964424 0.000000 4.117376 3.237000 4.672508 5.324936 3.937517 2.976823 6.496763 6.578659 9.450131 0.964602 7.256211 8.129299 2.510546 1.472266 7.212450 2.972216 9.431111 10.090269 7.331032 8.073443 0.000000 3.511340 2.464725 4.037394 4.680834 3.658286 3.014809 5.708191 5.755160 8.747588 1.526574 6.415372 7.325507 2.888542 1.956048 6.347479 3.417157 8.670643 9.296540 6.467295 7.247715 0.965662 0.000000 2.046828 3.168908 2.531041 2.714594 0.963881 1.943661 4.239501 4.946444 6.133784 5.315375 5.153777 5.528840 2.937477 3.591841 5.241748 3.389642 6.330134 7.219750 5.639643 5.941594 4.702825 4.485263 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:.5558,-.2257,.207;1.1327,.4766,-.8465;.121,.6551,1.1984;-.5764,-.9356,-.2965;1.5234,-1.1914,.7181;2.8931,-1.0706,.5982;-2.0386,-.2769,-.7192;-1.9233,2.163,1.0224;-4.515,-2.2276,-.2992;4.6777,.905,-1.691;-2.8919,.192,-.8796;-3.6705,-.4366,-.5992;3.9534,-.9783,.4911;4.1386,-.1183,-.0632;-2.8858,1.0258,-.2627;4.2671,-1.7341,-.0279;-4.7856,-1.3074,-.1942;-5.516,-1.1942,-.8143;-2.8007,2.2071,.6215;-3.4103,2.0728,1.3566;4.3036,1.1275,-.8302;3.4035,1.4181,-1.025;1.2865,-1.5595,1.5769; 1.5947464 0.3342116 0.3089915 -24.65385 -24.64535 -24.64438 -19.18689 -19.18402 -19.15973 -19.15913 -19.15839 -19.13483 -6.85833 -1.20778 -1.16390 -1.15990 -1.09072 -1.08991 -1.05021 -1.04718 -1.04277 -1.02050 -0.59998 -0.58714 -0.58529 -0.58147 -0.57396 -0.55859 -0.55777 -0.55731 -0.53588 -0.51086 -0.50363 -0.45608 -0.44739 -0.43043 -0.42698 -0.42325 -0.42153 -0.41480 -0.40390 -0.39894 -0.39011 -0.37495 -0.36755 -0.35859 -0.35353 -0.35109 -0.33571 -0.00881 0.00684 0.02262 0.02781 0.04815 0.06005 0.07669 0.09310 0.10501 0.11530 0.11988 0.12329 0.13407 0.13501 0.14289 0.14316 0.15276 0.15771 0.16413 0.17166 0.17491 0.17982 0.18274 0.18546 0.19796 0.20594 0.20699 0.21355 0.22184 0.22487 0.23211 0.23899 0.24561 0.26283 0.26916 0.27182 0.28002 0.28553 0.29040 0.29800 0.30021 0.30762 0.31977 0.32835 0.33814 0.34982 0.35242 0.36410 0.37083 0.39145 0.41760 0.42289 0.43037 0.44629 0.46135 0.47401 0.48027 0.48846 0.49206 0.50135 0.50441 0.52092 0.52759 0.53396 0.53938 0.54871 0.59926 0.60045 0.60853 0.62628 0.63814 0.65761 0.66592 0.76058 0.88415 0.89245 0.91172 0.91378 0.93684 0.94563 0.95102 0.95480 0.97528 0.98464 0.99874 1.00205 1.01688 1.02112 1.02389 1.05500 1.06912 1.08803 1.09767 1.14291 1.15721 1.16726 1.21419 1.25323 1.25948 1.26584 1.27892 1.28064 1.30983 1.32590 1.34438 1.35426 1.36146 1.36869 1.38106 1.39534 1.41372 1.41525 1.42736 1.43526 1.44370 1.44635 1.46175 1.46829 1.47496 1.49025 1.50615 1.55276 1.57557 1.59034 1.61500 1.62687 1.63296 1.63909 1.65674 1.69994 1.74875 1.75576 1.80666 1.82447 1.85163 1.87185 1.91948 1.94090 1.96102 1.96320 1.97793 1.98895 1.99852 2.02486 2.03099 2.05693 2.06466 2.13201 2.13783 2.24025 2.26020 2.29409 2.31069 2.33430 2.34406 2.38630 2.46455 2.55736 2.57136 2.58695 2.59109 2.60190 2.62713 2.65537 2.66173 2.71941 2.77219 2.77673 2.81538 2.81864 3.09142 3.10017 3.10533 3.13749 3.15038 3.16203 3.17438 3.19419 3.25517 3.26101 3.26907 3.28350 3.28470 3.29091 3.29812 3.30582 3.47913 3.49870 3.52114 3.63243 3.64111 3.68857 3.77135 3.78944 3.79769 3.80914 3.81673 3.82343 3.82990 3.85458 3.86095 3.86702 3.87535 3.87793 3.88220 3.90803 3.91297 3.97651 3.99823 4.09736 4.23664 4.25518 4.38309 4.64955 4.65952 4.93616 4.93926 4.95370 5.00651 5.08011 5.11484 5.26971 5.31858 5.36621 5.38793 5.52654 5.57867 5.57980 5.58298 5.68056 5.72918 5.80171 5.86065 6.28045 6.30600 6.34218 6.40073 6.42891 6.44359 6.52798 6.57397 6.64290 14.55768 49.83569 49.84521 49.86320 49.88413 49.89612 49.93129 66.82463 66.82843 66.83650 1-A. -2.6094 -4.7175 -1.2402 5.5319 39.9793 -46.0550 -51.0838 -0.4202 -9.9652 2.8540 59.0324 -27.0018 -32.0306 -0.4202 -9.9652 2.8540 -98.7049 -35.0357 0.3101 -17.2766 -106.7724 -104.7597 8.4946 3.3625 7.0444 -42.0896 -995.0968 -477.7858 -210.2108 89.0049 -88.2805 52.5367 19.8659 -68.5398 -4.4938 -354.3743 -387.8946 -90.2764 114.2243 -14.2947 1.4057 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:-.6577,.2872,-.3655;-.5249,-1.11,-.5186;-.4885,.6189,1.0085;.3983,.9246,-1.099;-1.9486,.6972,-.8737;-3.1087,-.0915,-.5457;2.0149,.5281,-.6986;1.0759,.2122,1.9563;4.3327,2.7752,-1.0711;-2.723,-3.5367,.1039;2.8479,.2512,-.2498;3.561,.9796,-.3864;-3.8971,-.7291,-.2584;-3.4468,-1.5987,.0771;2.6045,.1666,.7503;-4.4329,-.9389,-1.0397;4.6537,2.0234,-.554;5.3943,1.6625,-1.061;2.0098,-.0009,2.1348;2.3208,.6861,2.7398;-2.5702,-2.7134,.5875;-1.6985,-2.3955,.2943;-2.1148,1.6412,-.7545; 0.000000 1.411807 0.000000 1.423604 2.307039 0.000000 1.435059 2.308370 2.306804 0.000000 1.446637 2.327863 2.383461 2.368658 0.000000 2.486551 2.777395 3.128135 3.692892 1.440604 0.000000 2.704088 3.027629 3.031444 1.711999 3.971024 5.163195 0.000000 2.898667 3.230525 1.873817 3.209597 4.170413 4.884968 2.833767 0.000000 5.620754 6.244736 5.676189 4.348029 6.619117 7.991786 3.249684 5.132392 0.000000 4.371227 3.332872 4.804140 5.576042 4.413699 3.526994 6.294023 5.649560 9.539620 0.000000 3.507699 3.647001 3.584707 2.678594 4.857425 5.973720 0.985838 2.829949 3.041406 6.745948 0.000000 4.275259 4.591170 4.298225 3.242460 5.538370 6.757035 1.640653 3.500466 2.070860 7.754148 1.028548 0.000000 3.396763 3.403652 3.878214 4.678887 2.491891 1.053900 6.060268 5.524678 8.981721 3.064686 6.815871 7.652468 0.000000 3.395801 3.021807 3.812687 4.747105 2.901668 1.665477 5.912334 5.221673 8.998382 2.068874 6.569016 7.481475 1.035180 0.000000 3.449927 3.610163 3.136571 2.976869 4.863150 5.864021 1.605508 1.947620 3.620656 6.520356 1.032807 1.693537 6.640126 6.339418 0.000000 4.026131 3.946310 4.709574 5.178477 2.979240 1.647962 6.621411 6.375621 9.520082 3.313601 7.419564 8.246850 0.970375 1.629445 7.345194 0.000000 5.591150 6.052853 5.554828 4.428609 6.741772 8.045298 3.036405 4.731008 0.967309 9.260826 2.548375 1.520325 8.987757 8.895825 3.057419 9.569589 0.000000 6.245140 6.558753 6.322897 5.050307 7.408444 8.697239 3.583017 5.464034 1.537929 9.709711 3.022222 2.069315 9.627766 9.491848 3.647055 10.165674 0.967383 0.000000 3.667490 3.833490 2.809682 3.729683 5.020740 5.778583 2.882328 0.974401 4.835308 6.247118 2.540120 3.118325 6.414805 6.046660 1.516051 7.243368 4.279812 4.943055 0.000000 4.321303 4.684129 3.300598 4.299852 5.593336 6.393559 3.455564 1.545329 4.789089 7.086579 3.066731 3.376017 7.046554 6.750936 2.075650 7.908067 4.252004 4.984514 0.966758 0.000000 3.683611 2.824440 3.951483 4.989049 3.762079 2.906570 5.760589 4.870987 8.973606 0.966994 6.232559 7.223458 2.532537 1.507138 5.924377 3.044087 8.713425 9.235673 5.543300 6.333238 0.000000 2.952219 1.921156 3.325781 4.166649 3.315359 2.828873 4.829422 4.154544 8.060838 1.545327 5.288750 6.286339 2.813609 1.933544 5.028803 3.373166 7.784405 8.283228 4.782663 5.624206 0.973014 0.000000 2.026735 3.186294 2.607307 2.635889 0.965934 2.008395 4.277463 4.423928 6.554147 5.283648 5.178313 5.726086 3.006829 3.600381 5.168246 3.480208 6.782213 7.515351 5.296859 5.726806 4.579350 4.191462 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:.5612,-.5975,.1263;.9312,.2115,-.97;.2729,.2399,1.2409;-.6448,-1.2966,-.2146;1.6293,-1.5326,.4047;2.9898,-1.0591,.3945;-2.0214,-.3734,-.6432;-1.0565,1.5595,1.1906;-4.9792,-1.5396,.029;3.838,1.7036,-1.6274;-2.7073,.3266,-.7494;-3.6302,-.0719,-.532;3.9497,-.6253,.3617;3.8319,.2803,-.1259;-2.4593,1.0586,-.0642;4.5324,-1.1903,-.1701;-5.0192,-.6059,-.2203;-5.58,-.5758,-1.0079;-1.8569,2.0438,.918;-2.3958,2.1228,1.7167;3.4,1.5697,-.7757;2.4751,1.3547,-.988;1.4506,-2.0854,1.1764; 1.6028021 0.3791516 0.3475800 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= 3.26D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 -1.02661059e+00 -1.85599693e+00 -4.87951768e-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 -0.006575774 0.002519252 -0.003644941 -0.001909527 -0.009973440 0.000109874 0.002862535 0.003357100 0.008372688 0.007281882 0.003492829 -0.004675561 -0.001447945 0.000616389 -0.000387790 0.000439763 0.000140565 -0.000050627 -0.000678220 -0.000460694 0.000158640 -0.004138260 -0.000639483 0.000351643 -0.001490589 0.001744453 -0.002332101 -0.001289529 -0.002975916 -0.001785358 0.001048572 -0.000111866 -0.000723233 -0.001473952 -0.002622683 0.001287917 -0.000973471 -0.001093990 0.000474182 -0.000617655 0.002221926 -0.000687036 0.000335390 -0.000013805 -0.002019044 -0.001111207 0.000190209 -0.001113868 0.000031830 0.001511461 0.000646223 0.003239109 -0.000566697 0.000173923 0.000366861 -0.001565710 0.000868010 0.002120009 0.002610612 0.001654458 -0.000869726 -0.000605386 0.001549664 0.003826181 0.001042622 0.001276214 0.001023719 0.001182252 0.000496123 0.009973440 0.002609824 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.016876219281 -784.016876627551 -0.000000408270 -784.016876629633 -0.000000002082 -784.016876631477 -0.000000001844 -784.016876631570 -0.000000000092 -784.016876632 5 7.814107556643e+02 -3.168834455226e+03 9.422412020398e+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) PT16066.700S Wed Jun 28 21:00:30 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.077484 -0.483889 -0.427044 -0.489767 -0.884513 0.617070 0.381404 0.343067 0.342272 0.331246 -0.667662 0.559435 -0.645518 0.542156 0.540678 0.364598 -0.635951 0.346543 -0.611211 0.331477 -0.607139 0.341767 0.333497 1.00000 -24.65816 -24.65485 -24.65283 -19.19612 -19.19316 -19.15723 -19.15289 -19.15083 -19.13866 -6.86839 -1.21022 -1.16796 -1.16471 -1.09758 -1.09607 -1.04385 -1.03987 -1.03645 -1.02439 -0.60095 -0.59647 -0.59141 -0.58200 -0.58092 -0.55725 -0.55623 -0.55341 -0.53850 -0.51280 -0.50683 -0.45509 -0.44558 -0.43503 -0.42658 -0.42456 -0.42061 -0.41606 -0.40831 -0.40276 -0.39682 -0.38218 -0.37504 -0.35598 -0.35035 -0.34745 -0.33988 -0.00842 0.00907 0.02255 0.02997 0.04651 0.06578 0.08241 0.09103 0.10430 0.11691 0.12558 0.12803 0.13167 0.13496 0.14402 0.15336 0.15508 0.15988 0.16382 0.16723 0.17378 0.17753 0.18846 0.19001 0.19860 0.20561 0.21354 0.21627 0.22775 0.23045 0.23312 0.23613 0.25504 0.25772 0.26363 0.27408 0.27933 0.28072 0.29134 0.30011 0.30670 0.31197 0.32239 0.32826 0.33403 0.33610 0.34875 0.36091 0.37301 0.39578 0.41679 0.44218 0.45468 0.46073 0.46814 0.47425 0.48454 0.49125 0.49992 0.50289 0.51001 0.51767 0.52663 0.53699 0.54051 0.55333 0.56827 0.59796 0.61203 0.64004 0.65092 0.66174 0.66933 0.75021 0.89077 0.91195 0.91898 0.92174 0.93140 0.94626 0.95874 0.96650 0.97784 0.98562 1.00065 1.00750 1.02865 1.03569 1.04108 1.06546 1.06974 1.07680 1.10275 1.16031 1.16505 1.18278 1.20145 1.24424 1.25668 1.26188 1.27329 1.28226 1.29490 1.30489 1.33314 1.35163 1.36730 1.37548 1.38023 1.38809 1.39180 1.40888 1.42588 1.43102 1.43806 1.44008 1.44628 1.46899 1.47694 1.48100 1.50308 1.52077 1.57931 1.58670 1.60607 1.61704 1.63300 1.64274 1.66513 1.70473 1.75948 1.77152 1.80155 1.81225 1.83614 1.87470 1.90218 1.93427 1.96123 1.97193 1.99169 1.99823 2.01578 2.04246 2.04874 2.09954 2.12302 2.16758 2.19188 2.22364 2.24628 2.26160 2.29072 2.36312 2.38097 2.40044 2.44617 2.55477 2.56074 2.58037 2.61197 2.61824 2.64299 2.67296 2.69147 2.70611 2.75727 2.76382 2.78378 2.81722 3.09005 3.10560 3.11480 3.12153 3.12881 3.15690 3.18185 3.18349 3.22296 3.24762 3.25090 3.27796 3.28304 3.29143 3.31346 3.32274 3.49035 3.50206 3.51798 3.65305 3.65776 3.67331 3.76716 3.78870 3.80171 3.81001 3.81607 3.82268 3.82461 3.84689 3.85096 3.85990 3.86288 3.87187 3.88175 3.90596 3.91148 3.94704 3.95759 4.08277 4.20880 4.22218 4.35844 4.64287 4.64877 4.93879 4.94596 4.95457 5.01229 5.08570 5.10259 5.26438 5.32627 5.35285 5.37233 5.51602 5.57715 5.59434 5.60496 5.65416 5.67798 5.75197 5.77664 6.28824 6.30639 6.36190 6.40421 6.44108 6.48592 6.57863 6.59223 6.63773 14.52571 49.82856 49.83728 49.86477 49.88097 49.89219 49.92926 66.81996 66.82676 66.83822 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 1.011821 -0.461060 -0.452952 -0.460376 -0.793332 0.573292 0.374656 0.344964 0.342067 0.334867 -0.639112 0.580678 -0.597716 0.531302 0.522650 0.370162 -0.647613 0.343866 -0.644910 0.333095 -0.638303 0.342938 0.329015 1.00000 -5.85426558e-01 -1.47930660e+00 -4.45690548e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4880 -3.7600 -1.1328 4.1994 38.8039 -52.1837 -50.9630 1.4799 -7.5311 -2.3511 60.2515 -30.7361 -29.5154 1.4799 -7.5311 -2.3511 -64.1050 -26.8154 0.5662 -6.9655 -89.0878 -97.2912 -3.4169 10.6659 10.4231 -34.2113 -556.1211 -523.2387 -206.9269 182.4251 50.6349 3.5565 -20.7953 -51.7497 0.8617 -336.3934 -344.4616 -76.6580 6.2866 -36.3528 9.4742 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0168766 6.975E-9 1.039E-5 33.3949781,-9.2816755,-24.1133026,25.2186609,3.2828865,1.6221052 C01 [X(B1F3H13O6)] 0.3215345 0.8439615 -1.3834945 -0.000019375 0.000012340 0.000016966 0.000003250 -0.000012430 0.000002456 0.000002143 -0.000003124 -0.000008090 0.000001602 -0.000000868 -0.000009852 -0.000000405 -0.000009456 0.000014239 0.000002728 -0.000003079 0.000007190 -0.000005803 0.000001131 -0.000009701 0.000009045 0.000005237 -0.000002463 -0.000010542 0.000004941 -0.000020852 0.000006754 -0.000004929 0.000019749 0.000001870 0.000008351 -0.000008010 -0.000008695 0.000005629 -0.000014239 -0.000001727 -0.000011043 0.000025747 0.000002981 -0.000009233 0.000016485 0.000002170 0.000004983 -0.000007778 -0.000000900 -0.000009618 0.000016693 -0.000003698 0.000001587 -0.000026949 -0.000005803 0.000013412 -0.000021661 0.000005745 0.000010617 -0.000011021 0.000009750 0.000009321 -0.000009815 0.000008966 -0.000006948 0.000015858 0.000004816 -0.000001125 0.000011914 -0.000004870 -0.000005698 0.000003136 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:-.6577,.2872,-.3655;-.5249,-1.11,-.5186;-.4885,.6189,1.0085;.3983,.9246,-1.099;-1.9486,.6972,-.8737;-3.1087,-.0915,-.5457;2.0149,.5281,-.6986;1.0759,.2122,1.9563;4.3327,2.7752,-1.0711;-2.723,-3.5367,.1039;2.8479,.2512,-.2498;3.561,.9796,-.3864;-3.8971,-.7291,-.2584;-3.4468,-1.5987,.0771;2.6045,.1666,.7503;-4.4329,-.9389,-1.0397;4.6537,2.0234,-.554;5.3943,1.6625,-1.061;2.0098,-.0009,2.1348;2.3208,.6861,2.7398;-2.5702,-2.7134,.5875;-1.6985,-2.3955,.2943;-2.1148,1.6412,-.7545; Gaussian 16 GINC-CIBELES2-093 LAMSABHI Optimization basicity/ CONF104 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:-.6577,.2872,-.3655;-.5249,-1.11,-.5186;-.4885,.6189,1.0085;.3983,.9246,-1.099;-1.9486,.6972,-.8737;-3.1087,-.0915,-.5457;2.0149,.5281,-.6986;1.0759,.2122,1.9563;4.3327,2.7752,-1.0711;-2.723,-3.5367,.1039;2.8479,.2512,-.2498;3.561,.9796,-.3864;-3.8971,-.7291,-.2584;-3.4468,-1.5987,.0771;2.6045,.1666,.7503;-4.4329,-.9389,-1.0397;4.6537,2.0234,-.554;5.3943,1.6625,-1.061;2.0098,-.0009,2.1348;2.3208,.6861,2.7398;-2.5702,-2.7134,.5875;-1.6985,-2.3955,.2943;-2.1148,1.6412,-.7545; Optimization basicity/ CONF104 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/CONF104/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 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4118 1.4236 1.4351 1.4466 1.712 1.4406 0.9659 1.0539 0.9858 0.9744 0.9673 0.967 1.0285 1.0328 1.5203 1.0352 0.9704 1.5071 1.5161 0.9674 0.9668 0.973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 8 8 15 10 10 14 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 7 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 108.9079 108.3546 109.0464 107.5978 112.2782 110.5637 118.1975 118.9077 112.775 111.6171 109.0512 105.351 110.4833 105.7293 108.9273 108.6322 110.736 105.2957 110.5982 100.637 105.5151 111.5202 111.6147 105.6047 100.2197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 8 20 1 1 22 8 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.8578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.8591 179.1428 169.977 170.5366 178.6636 178.4723 177.6226 177.9296 178.0232 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 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -58.1466 59.4609 -177.5984 43.6155 177.1086 -77.1754 56.3176 162.6491 -63.8579 -150.6394 -34.654 -15.6812 -131.5937 -149.0679 95.0196 0.1583 -116.5075 -115.6103 127.7239 2.0847 -108.4829 118.825 8.2573 -118.3321 -7.8444 -2.7622 107.7256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00001 0.00090 0.00114 0.00167 0.00237 0.00346 0.00684 0.00726 0.01007 0.01080 0.01312 0.01457 0.01507 0.01964 0.02085 0.02150 0.02232 0.02616 0.02715 0.02771 0.03030 0.03417 0.03555 0.03825 0.03988 0.04361 0.04506 0.04816 0.05265 0.05533 0.05634 0.07145 0.07502 0.07870 0.08195 0.08411 0.08841 0.09104 0.09972 0.10151 0.10839 0.13763 0.16604 0.20370 0.24694 0.25904 0.29760 0.30987 0.34391 0.34602 0.35761 0.38843 0.44535 0.48318 0.49040 0.51033 0.51990 0.52074 0.52132 0.52200 0.52612 0.73516 0.86584 Angle between quadratic step and forces= 86.91 degrees. 1 2 3 0.02564679 0.00079422 0.00000033 0.00025697 0.00000231 0.00000231 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 2.66793 2.69022 2.71187 2.73375 3.23521 2.72235 1.82535 1.99158 1.86296 1.84135 1.82795 1.82735 1.94367 1.95172 2.87300 1.95621 1.83374 2.84808 2.86492 1.82809 1.82691 1.83873 1.90080 1.89115 1.90322 1.87794 1.95962 1.92970 2.06294 2.07533 1.96829 1.94809 1.90330 1.83872 1.92830 1.84532 1.90114 1.89599 1.93271 1.83776 1.93030 1.75645 1.84159 1.94640 1.94804 1.84315 1.74916 3.05184 2.89479 3.12663 2.96666 2.97642 3.11827 3.11493 3.10010 3.10546 3.10709 -1.01485 1.03779 -3.09968 0.76123 3.09113 -1.34697 0.98293 2.83876 -1.11453 -2.62915 -0.60483 -0.27369 -2.29674 -2.60173 1.65840 0.00276 -2.03344 -2.01778 2.22920 0.03638 -1.89338 2.07389 0.14412 -2.06528 -0.13691 -0.04821 1.88017 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00032 -0.00058 -0.00008 0.00248 0.00026 -0.00001 -0.00000 -0.00008 0.00007 0.00001 -0.00003 0.00005 0.00040 -0.00011 -0.00040 0.00003 0.00147 -0.00138 0.00002 0.00001 0.00005 -0.00065 0.00102 -0.00055 0.00035 0.00015 -0.00026 0.00499 -0.00192 0.00018 0.00055 -0.00062 -0.00025 -0.00087 0.00076 -0.00018 0.00167 -0.00093 0.00002 0.00144 0.00047 0.00001 -0.00008 0.00062 -0.00006 0.00033 -0.00148 -0.00278 -0.00031 -0.00277 0.00246 0.00228 0.00034 0.00122 -0.00177 0.00064 -0.00708 -0.00712 -0.00687 0.02615 0.02511 0.02725 0.02622 0.02689 0.02586 0.01361 0.01121 -0.04447 -0.04627 -0.04510 -0.04690 0.00075 0.00037 0.00227 0.00189 -0.00621 -0.00675 -0.00748 -0.00802 0.02709 0.02690 0.02863 0.02844 0.00010 0.00032 -0.00058 -0.00008 0.00248 0.00026 -0.00001 -0.00000 -0.00008 0.00007 0.00001 -0.00003 0.00005 0.00040 -0.00011 -0.00040 0.00003 0.00147 -0.00138 0.00002 0.00001 0.00005 -0.00065 0.00102 -0.00055 0.00035 0.00015 -0.00026 0.00499 -0.00192 0.00017 0.00055 -0.00062 -0.00025 -0.00087 0.00076 -0.00019 0.00167 -0.00093 0.00002 0.00144 0.00047 0.00001 -0.00008 0.00062 -0.00006 0.00033 -0.00148 -0.00278 -0.00031 -0.00277 0.00246 0.00228 0.00034 0.00122 -0.00177 0.00064 -0.00708 -0.00712 -0.00687 0.02615 0.02511 0.02725 0.02621 0.02689 0.02585 0.01361 0.01121 -0.04447 -0.04627 -0.04511 -0.04690 0.00075 0.00037 0.00227 0.00189 -0.00621 -0.00675 -0.00748 -0.00802 0.02708 0.02689 0.02863 0.02844 2.66803 2.69054 2.71128 2.73367 3.23769 2.72261 1.82534 1.99158 1.86288 1.84142 1.82796 1.82732 1.94372 1.95212 2.87289 1.95580 1.83377 2.84955 2.86354 1.82811 1.82692 1.83878 1.90015 1.89216 1.90266 1.87828 1.95977 1.92944 2.06793 2.07341 1.96846 1.94864 1.90268 1.83847 1.92742 1.84608 1.90095 1.89766 1.93178 1.83778 1.93174 1.75692 1.84160 1.94632 1.94867 1.84309 1.74950 3.05036 2.89201 3.12632 2.96389 2.97888 3.12055 3.11527 3.10132 3.10369 3.10774 -1.02192 1.03067 -3.10655 0.78738 3.11624 -1.31971 1.00914 2.86566 -1.08868 -2.61554 -0.59362 -0.31816 -2.34301 -2.64683 1.61150 0.00351 -2.03307 -2.01551 2.23109 0.03018 -1.90013 2.06640 0.13609 -2.03820 -0.11002 -0.01958 1.90861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.094812 0.025828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.214819e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 661.1741471864 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) -0.0202867165 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.411807 0.000000 1.423604 2.307039 0.000000 1.435059 2.308370 2.306804 0.000000 1.446637 2.327863 2.383461 2.368658 0.000000 2.486551 2.777395 3.128135 3.692892 1.440604 0.000000 2.704088 3.027629 3.031444 1.711999 3.971024 5.163195 0.000000 2.898667 3.230525 1.873817 3.209597 4.170413 4.884968 2.833767 0.000000 5.620754 6.244736 5.676189 4.348029 6.619117 7.991786 3.249684 5.132392 0.000000 4.371227 3.332872 4.804140 5.576042 4.413699 3.526994 6.294023 5.649560 9.539620 0.000000 3.507699 3.647001 3.584707 2.678594 4.857425 5.973720 0.985838 2.829949 3.041406 6.745948 0.000000 4.275259 4.591170 4.298225 3.242460 5.538370 6.757035 1.640653 3.500466 2.070860 7.754148 1.028548 0.000000 3.396763 3.403652 3.878214 4.678887 2.491891 1.053900 6.060268 5.524678 8.981721 3.064686 6.815871 7.652468 0.000000 3.395801 3.021807 3.812687 4.747105 2.901668 1.665477 5.912334 5.221673 8.998382 2.068874 6.569016 7.481475 1.035180 0.000000 3.449927 3.610163 3.136571 2.976869 4.863150 5.864021 1.605508 1.947620 3.620656 6.520356 1.032807 1.693537 6.640126 6.339418 0.000000 4.026131 3.946310 4.709574 5.178477 2.979240 1.647962 6.621411 6.375621 9.520082 3.313601 7.419564 8.246850 0.970375 1.629445 7.345194 0.000000 5.591150 6.052853 5.554828 4.428609 6.741772 8.045298 3.036405 4.731008 0.967309 9.260826 2.548375 1.520325 8.987757 8.895825 3.057419 9.569589 0.000000 6.245140 6.558753 6.322897 5.050307 7.408444 8.697239 3.583017 5.464034 1.537929 9.709711 3.022222 2.069315 9.627766 9.491848 3.647055 10.165674 0.967383 0.000000 3.667490 3.833490 2.809682 3.729683 5.020740 5.778583 2.882328 0.974401 4.835308 6.247118 2.540120 3.118325 6.414805 6.046660 1.516051 7.243368 4.279812 4.943055 0.000000 4.321303 4.684129 3.300598 4.299852 5.593336 6.393559 3.455564 1.545329 4.789089 7.086579 3.066731 3.376017 7.046554 6.750936 2.075650 7.908067 4.252004 4.984514 0.966758 0.000000 3.683611 2.824440 3.951483 4.989049 3.762079 2.906570 5.760589 4.870987 8.973606 0.966994 6.232559 7.223458 2.532537 1.507138 5.924377 3.044087 8.713425 9.235673 5.543300 6.333238 0.000000 2.952219 1.921156 3.325781 4.166649 3.315359 2.828873 4.829422 4.154544 8.060838 1.545327 5.288750 6.286339 2.813609 1.933544 5.028803 3.373166 7.784405 8.283228 4.782663 5.624206 0.973014 0.000000 2.026735 3.186294 2.607307 2.635889 0.965934 2.008395 4.277463 4.423928 6.554147 5.283648 5.178313 5.726086 3.006829 3.600381 5.168246 3.480208 6.782213 7.515351 5.296859 5.726806 4.579350 4.191462 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:.5612,-.5975,.1263;.9312,.2115,-.97;.2729,.2399,1.2409;-.6448,-1.2966,-.2146;1.6293,-1.5326,.4047;2.9898,-1.0591,.3945;-2.0214,-.3734,-.6432;-1.0565,1.5595,1.1906;-4.9792,-1.5396,.029;3.838,1.7036,-1.6274;-2.7073,.3266,-.7494;-3.6302,-.0719,-.532;3.9497,-.6253,.3617;3.8319,.2803,-.1259;-2.4593,1.0586,-.0642;4.5324,-1.1903,-.1701;-5.0192,-.6059,-.2203;-5.58,-.5758,-1.0079;-1.8569,2.0438,.918;-2.3958,2.1228,1.7167;3.4,1.5697,-.7757;2.4751,1.3547,-.988;1.4506,-2.0854,1.1764; 1.6028021 0.3791516 0.3475800 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= 3.26D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016876631588 -784.016876632 1 7.814107221850e+02 -3.168834457926e+03 9.422412382187e+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= 2.94D+01 9.22D-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= 1.83D+00 1.47D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.56D-02 1.75D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.69D-05 8.75D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.18D-08 3.07D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.09D-10 8.55D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.07D-13 2.34D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 7.96D-17 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.918 1.396 78.478 -0.228 -1.066 72.243 78.603 0.977 74.431 -0.425 -1.445 70.331 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3367.600S Wed Jun 28 21:07:33 2023 -24.65816 -24.65485 -24.65283 -19.19612 -19.19316 -19.15723 -19.15289 -19.15083 -19.13866 -6.86839 -1.21022 -1.16796 -1.16471 -1.09758 -1.09607 -1.04385 -1.03987 -1.03645 -1.02439 -0.60095 -0.59647 -0.59141 -0.58200 -0.58092 -0.55725 -0.55623 -0.55341 -0.53850 -0.51280 -0.50683 -0.45509 -0.44558 -0.43503 -0.42658 -0.42456 -0.42061 -0.41606 -0.40831 -0.40276 -0.39682 -0.38218 -0.37504 -0.35598 -0.35034 -0.34745 -0.33988 -0.00842 0.00907 0.02255 0.02997 0.04651 0.06578 0.08241 0.09103 0.10430 0.11691 0.12558 0.12803 0.13167 0.13496 0.14402 0.15336 0.15508 0.15988 0.16382 0.16723 0.17378 0.17753 0.18846 0.19001 0.19860 0.20561 0.21354 0.21627 0.22775 0.23045 0.23312 0.23613 0.25504 0.25772 0.26363 0.27408 0.27933 0.28072 0.29134 0.30011 0.30670 0.31197 0.32239 0.32826 0.33403 0.33610 0.34875 0.36091 0.37301 0.39578 0.41679 0.44218 0.45468 0.46073 0.46814 0.47425 0.48454 0.49125 0.49992 0.50289 0.51001 0.51767 0.52663 0.53699 0.54051 0.55333 0.56827 0.59796 0.61203 0.64004 0.65092 0.66174 0.66933 0.75021 0.89077 0.91195 0.91898 0.92174 0.93140 0.94626 0.95874 0.96650 0.97784 0.98562 1.00065 1.00750 1.02865 1.03569 1.04108 1.06546 1.06974 1.07680 1.10275 1.16031 1.16505 1.18278 1.20145 1.24424 1.25668 1.26188 1.27329 1.28226 1.29490 1.30489 1.33314 1.35163 1.36730 1.37548 1.38023 1.38809 1.39181 1.40888 1.42588 1.43102 1.43806 1.44008 1.44628 1.46899 1.47694 1.48100 1.50308 1.52077 1.57931 1.58670 1.60607 1.61704 1.63300 1.64274 1.66513 1.70473 1.75948 1.77152 1.80155 1.81225 1.83614 1.87470 1.90218 1.93427 1.96123 1.97193 1.99169 1.99823 2.01578 2.04246 2.04874 2.09954 2.12302 2.16758 2.19188 2.22364 2.24628 2.26160 2.29072 2.36312 2.38097 2.40044 2.44617 2.55477 2.56074 2.58037 2.61197 2.61824 2.64299 2.67296 2.69147 2.70611 2.75727 2.76382 2.78378 2.81722 3.09005 3.10560 3.11480 3.12153 3.12881 3.15690 3.18185 3.18349 3.22296 3.24762 3.25090 3.27796 3.28304 3.29143 3.31346 3.32274 3.49035 3.50206 3.51799 3.65305 3.65776 3.67331 3.76716 3.78870 3.80171 3.81001 3.81607 3.82268 3.82461 3.84689 3.85096 3.85990 3.86288 3.87187 3.88175 3.90596 3.91148 3.94704 3.95759 4.08277 4.20880 4.22218 4.35844 4.64287 4.64877 4.93879 4.94596 4.95457 5.01229 5.08571 5.10259 5.26438 5.32627 5.35285 5.37233 5.51602 5.57715 5.59434 5.60496 5.65416 5.67798 5.75197 5.77664 6.28824 6.30639 6.36190 6.40421 6.44108 6.48592 6.57863 6.59223 6.63773 14.52571 49.82856 49.83728 49.86477 49.88097 49.89219 49.92926 66.81996 66.82676 66.83822 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 1.011821 -0.461060 -0.452951 -0.460376 -0.793331 0.573292 0.374656 0.344964 0.342068 0.334867 -0.639112 0.580678 -0.597715 0.531302 0.522649 0.370161 -0.647613 0.343866 -0.644910 0.333095 -0.638302 0.342937 0.329014 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.011821 -0.461060 -0.452951 -0.460376 -0.464317 0.838872 0.877040 0.038320 0.033149 0.039502 1.00000 -5.85426069e-01 -1.47930585e+00 -4.45689897e-01 8.39180065e+01 1.39640197e+00 7.84783002e+01 -2.27516616e-01 -1.06616510e+00 7.22427303e+01 -18.0685 -3.9073 0.0004 0.0006 0.0014 11.8083 19.0456 29.3170 34.4967 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 -784.0168766 5.611E-9 1.04E-5 0.1716102 0.1895123 -783.8273643 -783.8264201 -783.8921053 33.3949816,-9.2816813,-24.1133003,25.2186589,3.2828745,1.6220995 C01 [X(B1F3H13O6)] 0.3215341 0.8439613 -1.3834935 2.5301813 -0.0194454 0.0702958 0.0528574 2.215713 0.0014011 0.1134619 0.0093455 2.2814402 -0.6696819 0.0117669 0.0250878 -0.0502441 -1.350318 -0.0394637 0.0241349 -0.0202844 -0.5978654 -0.785091 0.006956 -0.2119169 -0.0037439 -0.6161587 -0.1271034 -0.2624326 -0.1381506 -1.315082 -1.3791199 -0.2194511 0.2038223 -0.2037952 -0.7066363 0.1609644 0.2267538 0.1609248 -0.7574651 -1.7291279 -0.0912903 -0.1039101 -0.066951 -0.9646216 0.1658043 -0.1178088 0.1756818 -0.9068835 1.2953792 0.7107733 -0.2188344 0.7417171 0.9353398 -0.1395943 -0.2521692 -0.1553432 0.4173307 0.9718253 -0.0682202 0.1713766 -0.1212422 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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:-.6577,.2872,-.3655;-.5249,-1.11,-.5186;-.4885,.6189,1.0085;.3983,.9246,-1.099;-1.9486,.6972,-.8737;-3.1087,-.0915,-.5457;2.0149,.5281,-.6986;1.0759,.2122,1.9563;4.3327,2.7752,-1.0711;-2.723,-3.5367,.1039;2.8479,.2512,-.2498;3.561,.9796,-.3864;-3.8971,-.7291,-.2584;-3.4468,-1.5987,.0771;2.6045,.1666,.7503;-4.4329,-.9389,-1.0397;4.6537,2.0234,-.554;5.3943,1.6625,-1.061;2.0098,-.0009,2.1348;2.3208,.6861,2.7398;-2.5702,-2.7134,.5875;-1.6985,-2.3955,.2943;-2.1148,1.6412,-.7545; 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:-.6577,.2872,-.3655;-.5249,-1.11,-.5186;-.4885,.6189,1.0085;.3983,.9246,-1.099;-1.9486,.6972,-.8737;-3.1087,-.0915,-.5457;2.0149,.5281,-.6986;1.0759,.2122,1.9563;4.3327,2.7752,-1.0711;-2.723,-3.5367,.1039;2.8479,.2512,-.2498;3.561,.9796,-.3864;-3.8971,-.7291,-.2584;-3.4468,-1.5987,.0771;2.6045,.1666,.7503;-4.4329,-.9389,-1.0397;4.6537,2.0234,-.554;5.3943,1.6625,-1.061;2.0098,-.0009,2.1348;2.3208,.6861,2.7398;-2.5702,-2.7134,.5875;-1.6985,-2.3955,.2943;-2.1148,1.6412,-.7545; 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/ CONF104 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 46 661.1741471864 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) -0.0202867165 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.411807 0.000000 1.423604 2.307039 0.000000 1.435059 2.308370 2.306804 0.000000 1.446637 2.327863 2.383461 2.368658 0.000000 2.486551 2.777395 3.128135 3.692892 1.440604 0.000000 2.704088 3.027629 3.031444 1.711999 3.971024 5.163195 0.000000 2.898667 3.230525 1.873817 3.209597 4.170413 4.884968 2.833767 0.000000 5.620754 6.244736 5.676189 4.348029 6.619117 7.991786 3.249684 5.132392 0.000000 4.371227 3.332872 4.804140 5.576042 4.413699 3.526994 6.294023 5.649560 9.539620 0.000000 3.507699 3.647001 3.584707 2.678594 4.857425 5.973720 0.985838 2.829949 3.041406 6.745948 0.000000 4.275259 4.591170 4.298225 3.242460 5.538370 6.757035 1.640653 3.500466 2.070860 7.754148 1.028548 0.000000 3.396763 3.403652 3.878214 4.678887 2.491891 1.053900 6.060268 5.524678 8.981721 3.064686 6.815871 7.652468 0.000000 3.395801 3.021807 3.812687 4.747105 2.901668 1.665477 5.912334 5.221673 8.998382 2.068874 6.569016 7.481475 1.035180 0.000000 3.449927 3.610163 3.136571 2.976869 4.863150 5.864021 1.605508 1.947620 3.620656 6.520356 1.032807 1.693537 6.640126 6.339418 0.000000 4.026131 3.946310 4.709574 5.178477 2.979240 1.647962 6.621411 6.375621 9.520082 3.313601 7.419564 8.246850 0.970375 1.629445 7.345194 0.000000 5.591150 6.052853 5.554828 4.428609 6.741772 8.045298 3.036405 4.731008 0.967309 9.260826 2.548375 1.520325 8.987757 8.895825 3.057419 9.569589 0.000000 6.245140 6.558753 6.322897 5.050307 7.408444 8.697239 3.583017 5.464034 1.537929 9.709711 3.022222 2.069315 9.627766 9.491848 3.647055 10.165674 0.967383 0.000000 3.667490 3.833490 2.809682 3.729683 5.020740 5.778583 2.882328 0.974401 4.835308 6.247118 2.540120 3.118325 6.414805 6.046660 1.516051 7.243368 4.279812 4.943055 0.000000 4.321303 4.684129 3.300598 4.299852 5.593336 6.393559 3.455564 1.545329 4.789089 7.086579 3.066731 3.376017 7.046554 6.750936 2.075650 7.908067 4.252004 4.984514 0.966758 0.000000 3.683611 2.824440 3.951483 4.989049 3.762079 2.906570 5.760589 4.870987 8.973606 0.966994 6.232559 7.223458 2.532537 1.507138 5.924377 3.044087 8.713425 9.235673 5.543300 6.333238 0.000000 2.952219 1.921156 3.325781 4.166649 3.315359 2.828873 4.829422 4.154544 8.060838 1.545327 5.288750 6.286339 2.813609 1.933544 5.028803 3.373166 7.784405 8.283228 4.782663 5.624206 0.973014 0.000000 2.026735 3.186294 2.607307 2.635889 0.965934 2.008395 4.277463 4.423928 6.554147 5.283648 5.178313 5.726086 3.006829 3.600381 5.168246 3.480208 6.782213 7.515351 5.296859 5.726806 4.579350 4.191462 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:.5612,-.5975,.1263;.9312,.2115,-.97;.2729,.2399,1.2409;-.6448,-1.2966,-.2146;1.6293,-1.5326,.4047;2.9898,-1.0591,.3945;-2.0214,-.3734,-.6432;-1.0565,1.5595,1.1906;-4.9792,-1.5396,.029;3.838,1.7036,-1.6274;-2.7073,.3266,-.7494;-3.6302,-.0719,-.532;3.9497,-.6253,.3617;3.8319,.2803,-.1259;-2.4593,1.0586,-.0642;4.5324,-1.1903,-.1701;-5.0192,-.6059,-.2203;-5.58,-.5758,-1.0079;-1.8569,2.0438,.918;-2.3958,2.1228,1.7167;3.4,1.5697,-.7757;2.4751,1.3547,-.988;1.4506,-2.0854,1.1764; 1.6028021 0.3791516 0.3475800 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= 3.26D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016876631569 -784.016876632 1 7.814107680541e+02 -3.168834470365e+03 9.422412047886e+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. PT66.900S Wed Jun 28 21:07:42 2023 -24.65816 -24.65485 -24.65283 -19.19612 -19.19316 -19.15723 -19.15289 -19.15083 -19.13866 -6.86839 -1.21022 -1.16796 -1.16471 -1.09758 -1.09607 -1.04385 -1.03987 -1.03645 -1.02439 -0.60095 -0.59647 -0.59141 -0.58200 -0.58092 -0.55725 -0.55623 -0.55341 -0.53850 -0.51280 -0.50683 -0.45509 -0.44558 -0.43503 -0.42658 -0.42456 -0.42061 -0.41606 -0.40831 -0.40276 -0.39682 -0.38218 -0.37504 -0.35598 -0.35035 -0.34745 -0.33989 -0.00842 0.00907 0.02255 0.02997 0.04651 0.06578 0.08241 0.09103 0.10430 0.11691 0.12558 0.12803 0.13167 0.13496 0.14402 0.15336 0.15508 0.15988 0.16382 0.16723 0.17378 0.17753 0.18846 0.19001 0.19860 0.20561 0.21354 0.21627 0.22775 0.23045 0.23312 0.23613 0.25504 0.25772 0.26363 0.27408 0.27932 0.28072 0.29134 0.30011 0.30670 0.31197 0.32239 0.32826 0.33403 0.33610 0.34875 0.36091 0.37301 0.39578 0.41679 0.44218 0.45468 0.46073 0.46814 0.47425 0.48454 0.49125 0.49992 0.50289 0.51001 0.51767 0.52663 0.53699 0.54051 0.55333 0.56827 0.59796 0.61203 0.64004 0.65092 0.66174 0.66933 0.75021 0.89077 0.91195 0.91898 0.92174 0.93140 0.94626 0.95874 0.96650 0.97784 0.98562 1.00065 1.00750 1.02865 1.03569 1.04108 1.06546 1.06974 1.07680 1.10275 1.16031 1.16505 1.18278 1.20145 1.24424 1.25668 1.26188 1.27329 1.28226 1.29490 1.30489 1.33314 1.35163 1.36730 1.37548 1.38023 1.38809 1.39180 1.40888 1.42588 1.43102 1.43806 1.44008 1.44628 1.46899 1.47694 1.48100 1.50308 1.52077 1.57931 1.58670 1.60607 1.61704 1.63299 1.64274 1.66513 1.70473 1.75948 1.77152 1.80155 1.81225 1.83614 1.87470 1.90218 1.93427 1.96123 1.97193 1.99169 1.99823 2.01578 2.04246 2.04874 2.09954 2.12302 2.16758 2.19188 2.22364 2.24628 2.26160 2.29072 2.36312 2.38097 2.40044 2.44617 2.55477 2.56074 2.58037 2.61197 2.61824 2.64299 2.67296 2.69147 2.70611 2.75727 2.76382 2.78378 2.81722 3.09005 3.10560 3.11480 3.12153 3.12881 3.15690 3.18185 3.18349 3.22296 3.24762 3.25090 3.27796 3.28304 3.29143 3.31346 3.32274 3.49035 3.50206 3.51798 3.65305 3.65776 3.67331 3.76716 3.78870 3.80171 3.81001 3.81607 3.82268 3.82461 3.84689 3.85096 3.85990 3.86288 3.87187 3.88175 3.90596 3.91148 3.94704 3.95759 4.08277 4.20880 4.22218 4.35844 4.64287 4.64877 4.93879 4.94596 4.95457 5.01229 5.08570 5.10259 5.26438 5.32627 5.35285 5.37233 5.51602 5.57715 5.59434 5.60496 5.65416 5.67798 5.75197 5.77664 6.28824 6.30639 6.36190 6.40421 6.44108 6.48592 6.57863 6.59223 6.63773 14.52571 49.82856 49.83728 49.86477 49.88097 49.89219 49.92926 66.81996 66.82676 66.83822 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 1.011822 -0.461060 -0.452952 -0.460376 -0.793333 0.573293 0.374657 0.344964 0.342067 0.334868 -0.639113 0.580679 -0.597716 0.531302 0.522650 0.370162 -0.647613 0.343865 -0.644910 0.333095 -0.638304 0.342938 0.329015 1.00000 -1.4880 -3.7600 -1.1328 4.1994 38.8039 -52.1837 -50.9630 1.4799 -7.5311 -2.3511 60.2515 -30.7361 -29.5154 1.4799 -7.5311 -2.3511 -64.1049 -26.8154 0.5662 -6.9655 -89.0878 -97.2912 -3.4168 10.6659 10.4231 -34.2114 -556.1209 -523.2386 -206.9268 182.4250 50.6348 3.5565 -20.7953 -51.7497 0.8617 -336.3934 -344.4616 -76.6579 6.2866 -36.3528 9.4743 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-093 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF104 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0168766 RMSD=7.940e-09 Dipole=0.3215351,0.8439616,-1.3834943 Quadrupole=33.3949766,-9.2816724,-24.1133042,25.2186603,3.2828907,1.6221079 PG=C01 [X(B1F3H13O6)] 0 -0.6577266096 0.2871913797 -0.3655427114 0 -0.5248936643 -1.1099900916 -0.5186382358 0 -0.4885111004 0.6188643199 1.0085048606 0 0.3983129688 0.9245824503 -1.0989638911 0 -1.9486215176 0.6971768249 -0.8737360499 0 -3.1086635227 -0.0914966599 -0.5456572527 0 2.0149347513 0.528126027 -0.6985920362 0 1.0759134004 0.2122015765 1.956340599 0 4.3327348395 2.7752315901 -1.0711074253 0 -2.7230355957 -3.5366508409 0.1038760347 0 2.8478788787 0.2511734808 -0.2498395923 0 3.5610306441 0.9796468619 -0.386409998 0 -3.8971321883 -0.7290574942 -0.2583633881 0 -3.4468071514 -1.5986932875 0.0771034757 0 2.6045282193 0.1666204058 0.7503213918 0 -4.4329024146 -0.9388740728 -1.0397429194 0 4.6536762055 2.0234106412 -0.5539525952 0 5.394279714 1.6624670904 -1.0609603644 0 2.0098422557 -0.0008619372 2.1347738557 0 2.320777276 0.6860911924 2.7397835456 0 -2.5701686151 -2.7133532325 0.5874978211 0 -1.6985261808 -2.3955266957 0.2942720647 0 -2.1147892369 1.6412070657 -0.7544709969 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:-.6577,.2872,-.3655;-.5249,-1.11,-.5186;-.4885,.6189,1.0085;.3983,.9246,-1.099;-1.9486,.6972,-.8737;-3.1087,-.0915,-.5457;2.0149,.5281,-.6986;1.0759,.2122,1.9563;4.3327,2.7752,-1.0711;-2.723,-3.5367,.1039;2.8479,.2512,-.2498;3.561,.9796,-.3864;-3.8971,-.7291,-.2584;-3.4468,-1.5987,.0771;2.6045,.1666,.7503;-4.4329,-.9389,-1.0397;4.6537,2.0234,-.554;5.3943,1.6625,-1.061;2.0098,-.0009,2.1348;2.3208,.6861,2.7398;-2.5702,-2.7134,.5875;-1.6985,-2.3955,.2943;-2.1148,1.6412,-.7545; 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/ CONF104 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 46 661.1741471864 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) -0.0202867165 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.411807 0.000000 1.423604 2.307039 0.000000 1.435059 2.308370 2.306804 0.000000 1.446637 2.327863 2.383461 2.368658 0.000000 2.486551 2.777395 3.128135 3.692892 1.440604 0.000000 2.704088 3.027629 3.031444 1.711999 3.971024 5.163195 0.000000 2.898667 3.230525 1.873817 3.209597 4.170413 4.884968 2.833767 0.000000 5.620754 6.244736 5.676189 4.348029 6.619117 7.991786 3.249684 5.132392 0.000000 4.371227 3.332872 4.804140 5.576042 4.413699 3.526994 6.294023 5.649560 9.539620 0.000000 3.507699 3.647001 3.584707 2.678594 4.857425 5.973720 0.985838 2.829949 3.041406 6.745948 0.000000 4.275259 4.591170 4.298225 3.242460 5.538370 6.757035 1.640653 3.500466 2.070860 7.754148 1.028548 0.000000 3.396763 3.403652 3.878214 4.678887 2.491891 1.053900 6.060268 5.524678 8.981721 3.064686 6.815871 7.652468 0.000000 3.395801 3.021807 3.812687 4.747105 2.901668 1.665477 5.912334 5.221673 8.998382 2.068874 6.569016 7.481475 1.035180 0.000000 3.449927 3.610163 3.136571 2.976869 4.863150 5.864021 1.605508 1.947620 3.620656 6.520356 1.032807 1.693537 6.640126 6.339418 0.000000 4.026131 3.946310 4.709574 5.178477 2.979240 1.647962 6.621411 6.375621 9.520082 3.313601 7.419564 8.246850 0.970375 1.629445 7.345194 0.000000 5.591150 6.052853 5.554828 4.428609 6.741772 8.045298 3.036405 4.731008 0.967309 9.260826 2.548375 1.520325 8.987757 8.895825 3.057419 9.569589 0.000000 6.245140 6.558753 6.322897 5.050307 7.408444 8.697239 3.583017 5.464034 1.537929 9.709711 3.022222 2.069315 9.627766 9.491848 3.647055 10.165674 0.967383 0.000000 3.667490 3.833490 2.809682 3.729683 5.020740 5.778583 2.882328 0.974401 4.835308 6.247118 2.540120 3.118325 6.414805 6.046660 1.516051 7.243368 4.279812 4.943055 0.000000 4.321303 4.684129 3.300598 4.299852 5.593336 6.393559 3.455564 1.545329 4.789089 7.086579 3.066731 3.376017 7.046554 6.750936 2.075650 7.908067 4.252004 4.984514 0.966758 0.000000 3.683611 2.824440 3.951483 4.989049 3.762079 2.906570 5.760589 4.870987 8.973606 0.966994 6.232559 7.223458 2.532537 1.507138 5.924377 3.044087 8.713425 9.235673 5.543300 6.333238 0.000000 2.952219 1.921156 3.325781 4.166649 3.315359 2.828873 4.829422 4.154544 8.060838 1.545327 5.288750 6.286339 2.813609 1.933544 5.028803 3.373166 7.784405 8.283228 4.782663 5.624206 0.973014 0.000000 2.026735 3.186294 2.607307 2.635889 0.965934 2.008395 4.277463 4.423928 6.554147 5.283648 5.178313 5.726086 3.006829 3.600381 5.168246 3.480208 6.782213 7.515351 5.296859 5.726806 4.579350 4.191462 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:.5612,-.5975,.1263;.9312,.2115,-.97;.2729,.2399,1.2409;-.6448,-1.2966,-.2146;1.6293,-1.5326,.4047;2.9898,-1.0591,.3945;-2.0214,-.3734,-.6432;-1.0565,1.5595,1.1906;-4.9792,-1.5396,.029;3.838,1.7036,-1.6274;-2.7073,.3266,-.7494;-3.6302,-.0719,-.532;3.9497,-.6253,.3617;3.8319,.2803,-.1259;-2.4593,1.0586,-.0642;4.5324,-1.1903,-.1701;-5.0192,-.6059,-.2203;-5.58,-.5758,-1.0079;-1.8569,2.0438,.918;-2.3958,2.1228,1.7167;3.4,1.5697,-.7757;2.4751,1.3547,-.988;1.4506,-2.0854,1.1764; 1.6028021 0.3791516 0.3475800 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= 3.26D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016876631570 -784.016876632 1 7.814107680541e+02 -3.168834470365e+03 9.422412047886e+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. PT1090.900S Wed Jun 28 21:10:17 2023 -24.65816 -24.65485 -24.65283 -19.19612 -19.19316 -19.15723 -19.15289 -19.15083 -19.13866 -6.86839 -1.21022 -1.16796 -1.16471 -1.09758 -1.09607 -1.04385 -1.03987 -1.03645 -1.02439 -0.60095 -0.59647 -0.59141 -0.58200 -0.58092 -0.55725 -0.55623 -0.55341 -0.53850 -0.51280 -0.50683 -0.45509 -0.44558 -0.43503 -0.42658 -0.42456 -0.42061 -0.41606 -0.40831 -0.40276 -0.39682 -0.38218 -0.37504 -0.35598 -0.35035 -0.34745 -0.33989 -0.00842 0.00907 0.02255 0.02997 0.04651 0.06578 0.08241 0.09103 0.10430 0.11691 0.12558 0.12803 0.13167 0.13496 0.14402 0.15336 0.15508 0.15988 0.16382 0.16723 0.17378 0.17753 0.18846 0.19001 0.19860 0.20561 0.21354 0.21627 0.22775 0.23045 0.23312 0.23613 0.25504 0.25772 0.26363 0.27408 0.27932 0.28072 0.29134 0.30011 0.30670 0.31197 0.32239 0.32826 0.33403 0.33610 0.34875 0.36091 0.37301 0.39578 0.41679 0.44218 0.45468 0.46073 0.46814 0.47425 0.48454 0.49125 0.49992 0.50289 0.51001 0.51767 0.52663 0.53699 0.54051 0.55333 0.56827 0.59796 0.61203 0.64004 0.65092 0.66174 0.66933 0.75021 0.89077 0.91195 0.91898 0.92174 0.93140 0.94626 0.95874 0.96650 0.97784 0.98562 1.00065 1.00750 1.02865 1.03569 1.04108 1.06546 1.06974 1.07680 1.10275 1.16031 1.16505 1.18278 1.20145 1.24424 1.25668 1.26188 1.27329 1.28226 1.29490 1.30489 1.33314 1.35163 1.36730 1.37548 1.38023 1.38809 1.39180 1.40888 1.42588 1.43102 1.43806 1.44008 1.44628 1.46899 1.47694 1.48100 1.50308 1.52077 1.57931 1.58670 1.60607 1.61704 1.63299 1.64274 1.66513 1.70473 1.75948 1.77152 1.80155 1.81225 1.83614 1.87470 1.90218 1.93427 1.96123 1.97193 1.99169 1.99823 2.01578 2.04246 2.04874 2.09954 2.12302 2.16758 2.19188 2.22364 2.24628 2.26160 2.29072 2.36312 2.38097 2.40044 2.44617 2.55477 2.56074 2.58037 2.61197 2.61824 2.64299 2.67296 2.69147 2.70611 2.75727 2.76382 2.78378 2.81722 3.09005 3.10560 3.11480 3.12153 3.12881 3.15690 3.18185 3.18349 3.22296 3.24762 3.25090 3.27796 3.28304 3.29143 3.31346 3.32274 3.49035 3.50206 3.51798 3.65305 3.65776 3.67331 3.76716 3.78870 3.80171 3.81001 3.81607 3.82268 3.82461 3.84689 3.85096 3.85990 3.86288 3.87187 3.88175 3.90596 3.91148 3.94704 3.95759 4.08277 4.20880 4.22218 4.35844 4.64287 4.64877 4.93879 4.94596 4.95457 5.01229 5.08570 5.10259 5.26438 5.32627 5.35285 5.37233 5.51602 5.57715 5.59434 5.60496 5.65416 5.67798 5.75197 5.77664 6.28824 6.30639 6.36190 6.40421 6.44108 6.48592 6.57863 6.59223 6.63773 14.52571 49.82856 49.83728 49.86477 49.88097 49.89219 49.92926 66.81996 66.82676 66.83822 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 1.011822 -0.461060 -0.452952 -0.460376 -0.793333 0.573293 0.374657 0.344964 0.342067 0.334868 -0.639113 0.580679 -0.597716 0.531302 0.522650 0.370162 -0.647613 0.343865 -0.644910 0.333095 -0.638304 0.342938 0.329015 1.00000 -1.4880 -3.7600 -1.1328 4.1994 38.8039 -52.1837 -50.9630 1.4799 -7.5311 -2.3511 60.2515 -30.7361 -29.5154 1.4799 -7.5311 -2.3511 -64.1049 -26.8154 0.5662 -6.9655 -89.0878 -97.2912 -3.4168 10.6659 10.4231 -34.2114 -556.1209 -523.2386 -206.9268 182.4250 50.6348 3.5565 -20.7953 -51.7497 0.8617 -336.3934 -344.4616 -76.6579 6.2866 -36.3528 9.4743 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-093 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF104 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0168766 RMSD=7.940e-09 Dipole=0.3215351,0.8439616,-1.3834943 Quadrupole=33.3949766,-9.2816724,-24.1133042,25.2186603,3.2828907,1.6221079 PG=C01 [X(B1F3H13O6)] 0 -0.6577266096 0.2871913797 -0.3655427114 0 -0.5248936643 -1.1099900916 -0.5186382358 0 -0.4885111004 0.6188643199 1.0085048606 0 0.3983129688 0.9245824503 -1.0989638911 0 -1.9486215176 0.6971768249 -0.8737360499 0 -3.1086635227 -0.0914966599 -0.5456572527 0 2.0149347513 0.528126027 -0.6985920362 0 1.0759134004 0.2122015765 1.956340599 0 4.3327348395 2.7752315901 -1.0711074253 0 -2.7230355957 -3.5366508409 0.1038760347 0 2.8478788787 0.2511734808 -0.2498395923 0 3.5610306441 0.9796468619 -0.386409998 0 -3.8971321883 -0.7290574942 -0.2583633881 0 -3.4468071514 -1.5986932875 0.0771034757 0 2.6045282193 0.1666204058 0.7503213918 0 -4.4329024146 -0.9388740728 -1.0397429194 0 4.6536762055 2.0234106412 -0.5539525952 0 5.394279714 1.6624670904 -1.0609603644 0 2.0098422557 -0.0008619372 2.1347738557 0 2.320777276 0.6860911924 2.7397835456 0 -2.5701686151 -2.7133532325 0.5874978211 0 -1.6985261808 -2.3955266957 0.2942720647 0 -2.1147892369 1.6412070657 -0.7544709969 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:-.6577,.2872,-.3655;-.5249,-1.11,-.5186;-.4885,.6189,1.0085;.3983,.9246,-1.099;-1.9486,.6972,-.8737;-3.1087,-.0915,-.5457;2.0149,.5281,-.6986;1.0759,.2122,1.9563;4.3327,2.7752,-1.0711;-2.723,-3.5367,.1039;2.8479,.2512,-.2498;3.561,.9796,-.3864;-3.8971,-.7291,-.2584;-3.4468,-1.5987,.0771;2.6045,.1666,.7503;-4.4329,-.9389,-1.0397;4.6537,2.0234,-.554;5.3943,1.6625,-1.061;2.0098,-.0009,2.1348;2.3208,.6861,2.7398;-2.5702,-2.7134,.5875;-1.6985,-2.3955,.2943;-2.1148,1.6412,-.7545; 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/ CONF104 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 46 661.1741471864 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) -0.0202867165 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.411807 0.000000 1.423604 2.307039 0.000000 1.435059 2.308370 2.306804 0.000000 1.446637 2.327863 2.383461 2.368658 0.000000 2.486551 2.777395 3.128135 3.692892 1.440604 0.000000 2.704088 3.027629 3.031444 1.711999 3.971024 5.163195 0.000000 2.898667 3.230525 1.873817 3.209597 4.170413 4.884968 2.833767 0.000000 5.620754 6.244736 5.676189 4.348029 6.619117 7.991786 3.249684 5.132392 0.000000 4.371227 3.332872 4.804140 5.576042 4.413699 3.526994 6.294023 5.649560 9.539620 0.000000 3.507699 3.647001 3.584707 2.678594 4.857425 5.973720 0.985838 2.829949 3.041406 6.745948 0.000000 4.275259 4.591170 4.298225 3.242460 5.538370 6.757035 1.640653 3.500466 2.070860 7.754148 1.028548 0.000000 3.396763 3.403652 3.878214 4.678887 2.491891 1.053900 6.060268 5.524678 8.981721 3.064686 6.815871 7.652468 0.000000 3.395801 3.021807 3.812687 4.747105 2.901668 1.665477 5.912334 5.221673 8.998382 2.068874 6.569016 7.481475 1.035180 0.000000 3.449927 3.610163 3.136571 2.976869 4.863150 5.864021 1.605508 1.947620 3.620656 6.520356 1.032807 1.693537 6.640126 6.339418 0.000000 4.026131 3.946310 4.709574 5.178477 2.979240 1.647962 6.621411 6.375621 9.520082 3.313601 7.419564 8.246850 0.970375 1.629445 7.345194 0.000000 5.591150 6.052853 5.554828 4.428609 6.741772 8.045298 3.036405 4.731008 0.967309 9.260826 2.548375 1.520325 8.987757 8.895825 3.057419 9.569589 0.000000 6.245140 6.558753 6.322897 5.050307 7.408444 8.697239 3.583017 5.464034 1.537929 9.709711 3.022222 2.069315 9.627766 9.491848 3.647055 10.165674 0.967383 0.000000 3.667490 3.833490 2.809682 3.729683 5.020740 5.778583 2.882328 0.974401 4.835308 6.247118 2.540120 3.118325 6.414805 6.046660 1.516051 7.243368 4.279812 4.943055 0.000000 4.321303 4.684129 3.300598 4.299852 5.593336 6.393559 3.455564 1.545329 4.789089 7.086579 3.066731 3.376017 7.046554 6.750936 2.075650 7.908067 4.252004 4.984514 0.966758 0.000000 3.683611 2.824440 3.951483 4.989049 3.762079 2.906570 5.760589 4.870987 8.973606 0.966994 6.232559 7.223458 2.532537 1.507138 5.924377 3.044087 8.713425 9.235673 5.543300 6.333238 0.000000 2.952219 1.921156 3.325781 4.166649 3.315359 2.828873 4.829422 4.154544 8.060838 1.545327 5.288750 6.286339 2.813609 1.933544 5.028803 3.373166 7.784405 8.283228 4.782663 5.624206 0.973014 0.000000 2.026735 3.186294 2.607307 2.635889 0.965934 2.008395 4.277463 4.423928 6.554147 5.283648 5.178313 5.726086 3.006829 3.600381 5.168246 3.480208 6.782213 7.515351 5.296859 5.726806 4.579350 4.191462 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:.5612,-.5975,.1263;.9312,.2115,-.97;.2729,.2399,1.2409;-.6448,-1.2966,-.2146;1.6293,-1.5326,.4047;2.9898,-1.0591,.3945;-2.0214,-.3734,-.6432;-1.0565,1.5595,1.1906;-4.9792,-1.5396,.029;3.838,1.7036,-1.6274;-2.7073,.3266,-.7494;-3.6302,-.0719,-.532;3.9497,-.6253,.3617;3.8319,.2803,-.1259;-2.4593,1.0586,-.0642;4.5324,-1.1903,-.1701;-5.0192,-.6059,-.2203;-5.58,-.5758,-1.0079;-1.8569,2.0438,.918;-2.3958,2.1228,1.7167;3.4,1.5697,-.7757;2.4751,1.3547,-.988;1.4506,-2.0854,1.1764; 1.6028021 0.3791516 0.3475800 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= 6.94D-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= 552 552 552 552 552 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.021794079219 -784.055365777134 -0.033571697915 -784.055514530102 -0.000148752968 -784.055663165113 -0.000148635010 -784.055670783109 -0.000007617997 -784.055671584497 -0.000000801388 -784.055671605392 -0.000000020895 -784.055671613330 -0.000000007938 -784.055671613350 -0.000000000019 -784.055671613 9 7.812969737914e+02 -3.169018006303e+03 9.424997400082e+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. PT1202.900S Wed Jun 28 21:12:48 2023 -24.65639 -24.65290 -24.65092 -19.19556 -19.19253 -19.15692 -19.15262 -19.15056 -19.13700 -6.85824 -1.20650 -1.16502 -1.16176 -1.09644 -1.09496 -1.04276 -1.03864 -1.03525 -1.02187 -0.59897 -0.59505 -0.58973 -0.58082 -0.57876 -0.55579 -0.55506 -0.55187 -0.53555 -0.50990 -0.50386 -0.45413 -0.44506 -0.43436 -0.42578 -0.42381 -0.42032 -0.41584 -0.40847 -0.40202 -0.39594 -0.38143 -0.37394 -0.35626 -0.35051 -0.34760 -0.33940 -0.00926 0.00872 0.02170 0.02894 0.04535 0.06435 0.08021 0.08932 0.10132 0.11408 0.12017 0.12611 0.12982 0.13339 0.13676 0.14836 0.15295 0.15610 0.16228 0.16430 0.17163 0.17541 0.18051 0.18742 0.19593 0.20092 0.21060 0.21247 0.22040 0.22470 0.22654 0.23130 0.24498 0.24763 0.25791 0.26425 0.27119 0.27554 0.28422 0.29346 0.30117 0.30190 0.30963 0.30981 0.31427 0.33278 0.33984 0.35330 0.35813 0.38376 0.38887 0.40379 0.40813 0.41833 0.43940 0.45180 0.45293 0.45839 0.46706 0.47693 0.48344 0.48844 0.49343 0.49439 0.50148 0.51744 0.52391 0.53568 0.54649 0.55723 0.56407 0.57813 0.59585 0.60898 0.62099 0.63786 0.64397 0.64622 0.64942 0.66184 0.67428 0.67942 0.68813 0.70395 0.71547 0.73920 0.75109 0.77015 0.77271 0.78306 0.79886 0.81168 0.81774 0.82546 0.83819 0.84372 0.85541 0.86455 0.88473 0.89411 0.90116 0.91952 0.92655 0.93759 0.94699 0.95130 0.97113 0.98694 0.99319 1.00242 1.00690 1.01442 1.02179 1.02528 1.03165 1.03555 1.05827 1.06658 1.08155 1.08763 1.11092 1.11167 1.12640 1.13053 1.13515 1.14567 1.15023 1.15904 1.18235 1.18366 1.20090 1.20876 1.21783 1.22728 1.24378 1.24765 1.25757 1.26872 1.28070 1.28697 1.30797 1.31439 1.32080 1.32805 1.33268 1.33694 1.35508 1.37420 1.38112 1.39069 1.40181 1.41939 1.42302 1.43101 1.43701 1.44815 1.46534 1.47420 1.49341 1.49700 1.50589 1.51404 1.51838 1.54389 1.56037 1.57208 1.57928 1.59563 1.60308 1.60448 1.61329 1.63704 1.65558 1.66117 1.66665 1.66944 1.70143 1.71626 1.73469 1.73703 1.76437 1.78333 1.79349 1.82879 1.86859 1.86949 1.89426 1.90660 1.95706 1.97502 1.98337 2.01768 2.02848 2.09378 2.15027 2.19531 2.21579 2.24233 2.25382 2.25920 2.28805 2.33383 2.35820 2.44442 2.50943 2.53180 2.59694 2.65761 2.66812 2.68549 2.69774 2.71890 2.75843 2.76452 2.76863 2.77633 2.79315 2.82835 2.84852 2.89130 2.92381 2.94408 2.97662 3.00081 3.01504 3.10111 3.11997 3.14152 3.16431 3.17093 3.18206 3.22786 3.23313 3.23610 3.25925 3.27986 3.30502 3.31034 3.31983 3.34361 3.36116 3.37830 3.37982 3.39050 3.41279 3.42006 3.44024 3.46194 3.47837 3.49436 3.51531 3.51793 3.55164 3.55591 3.58579 3.65108 3.71110 3.71990 3.74388 3.83501 3.89436 3.90488 3.91707 3.96791 3.98081 4.00177 4.00897 4.02248 4.02834 4.04622 4.06394 4.09828 4.11067 4.13744 4.15524 4.21096 4.22529 4.28931 4.29774 4.33542 4.36238 4.37632 4.38645 4.53129 4.54364 4.59812 4.60284 4.62687 4.65046 4.66167 4.67205 4.68562 4.70577 4.73418 4.73928 4.74854 4.75985 4.77717 4.80309 4.81561 4.83602 4.84677 4.87773 4.90282 4.92914 4.93320 4.95115 4.95944 4.97335 4.98232 5.01509 5.03159 5.04084 5.06449 5.07621 5.09236 5.09440 5.12161 5.12820 5.14628 5.15065 5.17432 5.18517 5.19739 5.21239 5.23194 5.24839 5.25458 5.27406 5.27873 5.28439 5.29950 5.35619 5.38399 5.39010 5.40565 5.41861 5.42747 5.43514 5.45835 5.47748 5.49515 5.49762 5.57250 5.58019 5.58643 5.60643 5.61225 5.62477 5.62701 5.65573 5.67168 5.71258 5.71510 5.73246 5.73725 5.75818 5.83837 5.83976 5.88888 5.93810 5.94857 6.14639 6.40092 6.42782 6.46058 6.52702 6.54498 6.56979 6.64382 6.64535 6.64940 6.65373 6.68529 6.69341 6.70013 6.70444 6.73315 6.75456 6.77592 6.79430 6.82241 6.85569 6.88735 6.93062 6.94805 6.96943 6.97479 6.98696 6.99393 7.00719 7.03084 7.06550 7.08505 7.09778 7.14019 7.14587 7.20599 7.31550 7.35010 7.37778 7.42998 7.46475 7.66328 8.04755 8.05881 14.35566 14.36018 14.37440 14.37741 14.38329 14.38755 14.38917 14.39523 14.39858 14.40798 14.40865 14.41531 14.43017 14.43722 14.46836 14.47137 14.48798 14.53812 14.64237 14.66067 14.66634 14.67933 14.81114 14.81885 14.90819 14.92875 14.96665 15.04197 15.04670 15.04869 16.01614 19.33275 19.34089 19.35054 19.36397 19.39140 19.39644 19.40348 19.41591 19.45721 19.53598 19.54308 19.55676 19.57118 19.62170 19.64406 49.93955 49.95775 49.98844 50.02686 50.03252 50.16304 66.97018 67.05361 67.06294 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 1.345407 -0.490134 -0.504434 -0.509181 -1.052581 0.724949 0.416739 0.407200 0.309084 0.294373 -0.757467 0.668352 -0.705268 0.642550 0.630902 0.315193 -0.633634 0.313112 -0.716591 0.296075 -0.692244 0.390688 0.306909 1.00000 -1.4672 -3.5283 -1.0817 3.9714 39.1650 -51.5415 -50.8075 1.2209 -7.0529 -2.3789 60.2263 -30.4802 -29.7461 1.2209 -7.0529 -2.3789 -62.4178 -25.2028 0.4876 -6.6377 -85.1333 -94.0589 -3.4613 10.3175 10.3377 -33.2628 -546.1604 -517.7560 -206.8025 174.5579 51.8607 2.9201 -20.2698 -49.6546 0.4273 -334.6213 -343.1785 -77.5563 5.2460 -35.9788 8.6849 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-093 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF104 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0556716 RMSD=7.076e-09 Dipole=0.3297734,0.7967626,-1.3029474 Quadrupole=33.6396963,-9.5276118,-24.1120844,24.9149107,3.2548038,1.413075 PG=C01 [X(B1F3H13O6)] 0 -0.6577266096 0.2871913797 -0.3655427114 0 -0.5248936643 -1.1099900916 -0.5186382358 0 -0.4885111004 0.6188643199 1.0085048606 0 0.3983129688 0.9245824503 -1.0989638911 0 -1.9486215176 0.6971768249 -0.8737360499 0 -3.1086635227 -0.0914966599 -0.5456572527 0 2.0149347513 0.528126027 -0.6985920362 0 1.0759134004 0.2122015765 1.956340599 0 4.3327348395 2.7752315901 -1.0711074253 0 -2.7230355957 -3.5366508409 0.1038760347 0 2.8478788787 0.2511734808 -0.2498395923 0 3.5610306441 0.9796468619 -0.386409998 0 -3.8971321883 -0.7290574942 -0.2583633881 0 -3.4468071514 -1.5986932875 0.0771034757 0 2.6045282193 0.1666204058 0.7503213918 0 -4.4329024146 -0.9388740728 -1.0397429194 0 4.6536762055 2.0234106412 -0.5539525952 0 5.394279714 1.6624670904 -1.0609603644 0 2.0098422557 -0.0008619372 2.1347738557 0 2.320777276 0.6860911924 2.7397835456 0 -2.5701686151 -2.7133532325 0.5874978211 0 -1.6985261808 -2.3955266957 0.2942720647 0 -2.1147892369 1.6412070657 -0.7544709969