Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF20 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:-.136,-.2877,-.7906;-.7707,.8327,-.2246;1.0675,.0838,-1.3787;.129,-1.2133,.2433;-1.059,-.8413,-1.7855;-2.3157,-1.1842,-1.3676;3.5144,1.5843,-.261;3.3391,-1.2787,1.0303;.371,2.3213,.3193;-2.4368,-1.7443,1.8113;3.1924,1.6408,.6526;2.2881,2.1835,.6392;-3.2898,-1.437,-.9818;-3.9313,-.7989,-1.33;3.0006,.6587,.9801;-3.2481,-1.3123,.0466;1.0652,2.9237,.629;.827,3.1337,1.5405;2.7246,-.6694,1.4582;1.8485,-.9243,1.1278;-3.1051,-1.1158,1.511;-2.6946,-.2506,1.6323;-.6795,-1.5698,-2.2924; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141325/Gau-24382.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141325/" 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/ CONF20 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 4 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 9 20 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.4065 1.3901 1.4127 1.4657 1.9533 1.9551 1.3681 0.9652 1.0777 0.9704 0.9654 0.9699 0.9653 1.0547 1.0529 1.4296 0.9695 1.0368 1.4382 1.4843 0.9652 0.9705 0.9653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 2 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 9 20 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 110.3657 108.1867 106.8449 108.8007 111.0382 111.5582 117.0908 113.5283 117.7618 113.1987 109.414 107.6028 107.3984 109.1289 108.3629 106.8931 107.6846 107.0349 105.0724 108.4842 108.2612 104.9443 107.6159 106.7043 104.4788 106.4785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 2 11 11 13 4 5 2 11 11 13 4 6 9 12 15 16 20 6 9 12 15 16 20 13 17 17 19 21 19 13 17 17 19 21 19 22 8 1 1 1 9 22 8 1 1 1 9 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.77 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.7035 180.3284 180.2575 176.7169 173.0261 180.4729 180.4122 179.7807 181.4694 180.3975 186.3797 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 4 4 4 5 5 5 5 5 5 17 17 19 19 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 9 9 9 20 20 20 6 23 6 23 6 23 12 18 8 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -25.9672 92.9663 -146.7969 -88.1876 31.7329 154.5699 -56.0697 174.5645 -176.4698 54.1644 61.9812 -67.3846 -16.3283 -128.9482 -97.3951 15.5021 108.4129 -6.7614 -120.8904 123.9354 77.9853 -169.113 -38.3746 74.5271 31.5487 -81.6694 148.1296 34.9115 -62.231 48.2798 -177.9736 -67.4627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 678.1079881651 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= 2.60D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 66 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00013 0.00092 0.00183 0.00347 0.00539 0.00877 0.01052 0.01176 0.01552 0.01712 0.02013 0.02458 0.02572 0.02995 0.03202 0.03515 0.03712 0.03985 0.04387 0.04934 0.05097 0.05336 0.05630 0.06606 0.06693 0.07698 0.08111 0.08649 0.09068 0.09439 0.10271 0.10425 0.10885 0.11837 0.12471 0.13071 0.13133 0.13598 0.14372 0.14885 0.15944 0.18256 0.20038 0.23093 0.31387 0.33142 0.35123 0.37372 0.40840 0.42605 0.44919 0.50352 0.52826 0.53184 0.53531 0.54150 0.54370 0.54689 0.54778 0.55816 0.60720 0.86841 -2.66987081e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.71308 2.64875 2.70200 2.74005 3.44068 3.37000 2.70747 1.82573 1.99922 1.83403 1.82698 1.84206 1.82729 1.97206 1.97643 2.78351 1.83417 1.95279 2.77245 2.85933 1.82718 1.84537 1.83785 1.90333 1.87454 1.87387 1.89470 1.96553 1.94924 2.03369 2.05679 2.03768 1.96347 1.93446 1.89307 1.89356 1.90715 1.90464 1.84335 1.89117 1.87023 1.84527 1.93801 1.93564 1.84868 1.88414 1.95140 1.84097 1.75876 3.04681 3.00468 3.13023 3.14205 2.98036 3.02083 3.16798 3.12531 3.13464 3.20557 3.10586 3.11450 -0.39329 1.65675 -2.52775 -1.42120 0.63447 2.81182 -0.89676 3.12124 -2.99207 1.02593 1.15381 -1.11137 -0.54710 -2.59008 -1.93328 0.14377 2.27719 0.26052 -1.73853 2.52799 1.63832 -2.64034 -0.42033 1.58420 0.58886 -1.44192 2.65811 0.62734 -1.81318 0.10919 2.46572 -1.89510 0.00002 0.00008 0.00000 0.00007 -0.00004 0.00001 0.00006 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00005 0.00007 0.00002 0.00005 0.00008 -0.00001 -0.00003 0.00000 0.00005 0.00001 0.00001 -0.00003 0.00004 0.00003 -0.00004 -0.00001 0.00009 -0.00003 0.00003 0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 0.00006 -0.00006 -0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00006 -0.00007 0.00008 -0.00003 0.00004 0.00001 0.00002 -0.00001 0.00010 -0.00001 -0.00004 0.00004 0.00005 -0.00002 -0.00000 0.00002 0.00002 0.00004 0.00005 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00000 -0.00001 -0.00000 0.00003 -0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00006 0.00008 -0.00013 -0.00001 0.00005 0.00001 -0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00000 -0.00000 0.00001 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00000 0.00001 0.00003 0.00001 -0.00008 -0.00003 -0.00001 -0.00003 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00010 -0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00000 -0.00006 0.00001 0.00000 -0.00004 -0.00028 0.00004 -0.00000 -0.00003 0.00001 -0.00022 -0.00021 -0.00020 -0.00004 -0.00003 -0.00004 -0.00008 -0.00011 -0.00007 -0.00010 -0.00007 -0.00010 0.00033 0.00028 -0.00020 -0.00022 -0.00017 -0.00011 -0.00014 -0.00008 -0.00035 -0.00032 -0.00032 -0.00029 0.00045 0.00050 0.00040 0.00045 0.00016 0.00011 0.00022 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00006 0.00008 -0.00013 -0.00001 0.00005 0.00001 -0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00000 -0.00000 0.00001 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00000 0.00001 0.00003 0.00001 -0.00008 -0.00003 -0.00001 -0.00003 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00009 -0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00000 -0.00006 0.00001 0.00000 -0.00004 -0.00028 0.00004 -0.00000 -0.00003 0.00001 -0.00022 -0.00021 -0.00020 -0.00004 -0.00003 -0.00004 -0.00008 -0.00011 -0.00007 -0.00010 -0.00007 -0.00010 0.00034 0.00028 -0.00020 -0.00022 -0.00017 -0.00011 -0.00014 -0.00008 -0.00035 -0.00032 -0.00032 -0.00029 0.00045 0.00050 0.00040 0.00046 0.00016 0.00011 0.00022 0.00016 2.71306 2.64873 2.70198 2.74006 3.44074 3.37008 2.70734 1.82572 1.99927 1.83404 1.82697 1.84207 1.82728 1.97209 1.97642 2.78347 1.83417 1.95279 2.77246 2.85937 1.82718 1.84536 1.83785 1.90333 1.87454 1.87387 1.89470 1.96552 1.94925 2.03369 2.05682 2.03771 1.96346 1.93447 1.89310 1.89356 1.90707 1.90462 1.84334 1.89114 1.87022 1.84529 1.93801 1.93565 1.84869 1.88405 1.95138 1.84094 1.75873 3.04680 3.00472 3.13023 3.14199 2.98037 3.02083 3.16794 3.12504 3.13468 3.20556 3.10583 3.11451 -0.39351 1.65654 -2.52795 -1.42123 0.63444 2.81178 -0.89684 3.12113 -2.99214 1.02583 1.15374 -1.11148 -0.54677 -2.58980 -1.93348 0.14355 2.27701 0.26040 -1.73867 2.52791 1.63796 -2.64066 -0.42066 1.58391 0.58930 -1.44142 2.65852 0.62779 -1.81301 0.10930 2.46593 -1.89494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000035 0.001227 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.902321e-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 R23 1 1 1 1 2 4 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 9 20 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.4357 1.4017 1.4298 1.45 1.8207 1.7833 1.4327 0.9661 1.0579 0.9705 0.9668 0.9748 0.967 1.0436 1.0459 1.473 0.9706 1.0334 1.4671 1.5131 0.9669 0.9765 0.9726 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 2 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 9 20 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 109.0527 107.4031 107.3651 108.5582 112.6168 111.6835 116.522 117.8452 116.7505 112.4983 110.8365 108.4649 108.4928 109.2716 109.128 105.6161 108.3562 107.1561 105.7261 111.0401 110.9039 105.9216 107.9533 111.8068 105.4798 100.7693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 2 11 11 13 4 5 2 11 11 13 6 9 12 15 16 20 6 9 12 15 16 13 17 17 19 21 19 13 17 17 19 21 22 8 1 1 1 9 22 8 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.5693 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.1557 179.3488 180.0261 170.7622 173.0807 181.5117 179.0673 179.6019 183.6654 177.9527 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 2 2 2 4 4 4 5 5 5 5 5 5 17 17 19 19 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 9 9 9 20 20 20 6 23 6 23 6 23 12 18 8 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -22.5341 94.925 -144.8292 -81.4286 36.3524 161.1054 -51.3804 178.8341 -171.4332 58.7813 66.1085 -63.677 -31.3467 -148.4006 -110.7688 8.2374 130.4732 14.9265 -99.6104 144.843 93.8686 -151.2802 -24.0833 90.768 33.739 -82.6158 152.2986 35.9438 -103.8873 6.2562 141.2751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0210111775 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:-.136,-.2877,-.7906;-.7707,.8326,-.2247;1.0675,.0838,-1.3787;.1291,-1.2133,.2433;-1.059,-.8413,-1.7855;-2.3157,-1.1842,-1.3676;3.5144,1.5843,-.261;3.3391,-1.2787,1.0303;.371,2.3214,.3193;-2.4368,-1.7443,1.8113;3.1924,1.6408,.6526;2.2881,2.1835,.6392;-3.2898,-1.437,-.9818;-3.9313,-.7989,-1.33;3.0006,.6587,.9801;-3.2481,-1.3123,.0466;1.0652,2.9237,.629;.827,3.1337,1.5405;2.7246,-.6693,1.4582;1.8485,-.9243,1.1278;-3.1051,-1.1158,1.5109;-2.6946,-.2506,1.6323;-.6796,-1.5698,-2.2924; 0.000000 1.406503 0.000000 1.390065 2.295941 0.000000 1.412747 2.283520 2.279016 0.000000 1.465726 2.306816 2.354461 2.380325 0.000000 2.426508 2.785888 3.613076 2.927921 1.368052 0.000000 4.136465 4.350645 3.080262 4.420612 5.396666 6.548268 0.000000 4.046469 4.787785 3.580454 3.305766 5.240588 6.142965 3.145669 0.000000 2.880289 1.953331 2.893940 3.543772 4.059237 4.727889 3.280408 4.719717 0.000000 3.766285 3.682602 5.079145 3.053542 3.956078 3.230097 7.126760 5.847017 5.161286 0.000000 4.108571 4.138693 3.326511 4.206894 5.493648 6.511664 0.970361 2.947508 2.921430 6.670031 0.000000 3.745280 3.453540 3.157544 4.044328 5.121666 6.046783 1.634966 3.639293 1.948496 6.255058 1.054741 0.000000 3.362101 3.474234 4.632087 3.638556 2.444808 1.077732 7.479612 6.929314 5.405454 2.936505 7.359542 6.844541 0.000000 3.867351 3.724664 5.076343 4.374144 2.908430 1.661258 7.890531 7.658947 5.564665 3.604842 7.786521 7.173049 0.969502 0.000000 3.724145 3.962851 3.103422 3.506169 5.136080 6.096841 1.631327 1.967394 3.180571 6.002523 1.052910 1.717246 6.914451 7.450640 0.000000 3.381718 3.288196 4.754490 3.384325 2.893215 1.698749 7.363204 6.660329 5.135732 1.989664 7.111161 6.574291 1.036759 1.620333 6.618355 0.000000 3.710971 2.910607 3.477915 4.259156 4.951497 5.682596 2.929996 4.795039 0.969875 5.954139 2.484281 1.429554 6.369912 6.531457 2.999937 6.073518 0.000000 4.250546 3.311049 4.228593 4.589843 5.515399 6.080935 3.587196 5.102989 1.535920 5.875413 2.934654 1.962158 6.648348 6.807788 3.341298 6.213309 0.965169 0.000000 3.658653 4.159920 3.370625 2.917011 4.986720 5.801327 2.942543 0.965439 3.972518 5.283954 2.490909 3.000004 6.535715 7.217454 1.438194 6.170841 4.043700 4.250989 0.000000 2.832551 3.431572 2.812178 1.955067 4.116761 4.861585 3.316201 1.535291 3.656598 4.416220 2.934567 3.176514 5.578038 6.281855 1.963417 5.224410 3.958477 4.204883 0.970472 0.000000 3.846871 3.501211 5.215329 3.475099 3.889531 2.985588 7.365359 6.464160 5.031630 0.965299 6.927810 6.382166 2.520085 2.975571 6.380461 1.484343 5.872558 5.789718 5.847022 4.972060 0.000000 3.523973 2.885041 4.830268 3.290816 3.834784 3.164569 6.745650 6.150231 4.211528 1.526280 6.260563 5.633718 2.931721 3.256564 5.804123 1.986937 5.021870 4.885081 5.438177 4.620403 0.965292 0.000000 2.048089 3.171046 2.573226 2.685237 0.965242 1.918621 5.627099 5.222504 4.802670 4.467497 5.828663 5.611418 2.923820 3.477664 5.405465 3.483515 5.636517 6.251668 5.144537 4.301758 4.533751 4.604796 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:-.3666,-.3708,-.6702;-.3756,1.0079,-.392;.7676,-.71,-1.3988;-.3441,-1.0683,.5582;-1.5861,-.6587,-1.4307;-2.784,-.3081,-.8706;3.764,-.2487,-.8538;2.6297,-2.3789,1.1638;1.3539,1.9135,-.3271;-2.602,-.05,2.344;3.6497,.142,.027;3.0641,1.0123,-.0835;-3.6969,-.0116,-.3805;-4.0629,.7521,-.8525;3.1239,-.5554,.615;-3.4386,.3019,.5734;2.2761,2.1964,-.2269;2.3003,2.6828,.6063;2.4037,-1.4833,1.4448;1.4597,-1.3879,1.2413;-2.988,.7277,1.9221;-2.2413,1.324,1.7857;-1.6328,-1.5706,-1.7434; 1.2557954 0.4570980 0.4538091 -24.64978 -24.64778 -24.64369 -19.18911 -19.18588 -19.15901 -19.15848 -19.15751 -19.13669 -6.85746 -1.20705 -1.16238 -1.15927 -1.09293 -1.08943 -1.04958 -1.04668 -1.04182 -1.02128 -0.58820 -0.58660 -0.58527 -0.58510 -0.57921 -0.55963 -0.55838 -0.55770 -0.53521 -0.50847 -0.50440 -0.45531 -0.44807 -0.43428 -0.42748 -0.42395 -0.41466 -0.41250 -0.40794 -0.39540 -0.39231 -0.37420 -0.36719 -0.35624 -0.35410 -0.35318 -0.33716 -0.01222 0.00894 0.01870 0.02558 0.06072 0.06516 0.07311 0.09809 0.10732 0.11282 0.12248 0.13015 0.13267 0.13793 0.14738 0.15102 0.15329 0.16228 0.16909 0.17056 0.18124 0.18393 0.18769 0.19144 0.19931 0.20436 0.21110 0.21514 0.22145 0.22718 0.23152 0.25348 0.26252 0.26509 0.27326 0.27710 0.28086 0.29059 0.29517 0.30024 0.30846 0.31546 0.32645 0.33483 0.34023 0.35461 0.35785 0.37184 0.38918 0.39602 0.41726 0.44002 0.46455 0.46966 0.47792 0.48996 0.49625 0.50089 0.50858 0.51845 0.52423 0.53636 0.54020 0.55088 0.56951 0.58938 0.59289 0.60176 0.60996 0.64122 0.64280 0.65430 0.67374 0.74920 0.88165 0.89081 0.91893 0.93162 0.93752 0.94699 0.96404 0.97093 0.98084 0.99252 1.01183 1.01621 1.02121 1.02784 1.04950 1.08209 1.09141 1.10149 1.10541 1.14597 1.15908 1.17680 1.18057 1.24036 1.25475 1.26235 1.27599 1.28657 1.30695 1.31717 1.33261 1.33363 1.36802 1.38117 1.40016 1.40859 1.41819 1.42342 1.43429 1.44822 1.45370 1.46340 1.48263 1.48407 1.50128 1.52634 1.53427 1.57487 1.59553 1.61578 1.63465 1.64301 1.65520 1.66482 1.68034 1.69886 1.74408 1.76726 1.79911 1.80752 1.83366 1.85978 1.93438 1.94754 1.96762 1.97415 1.99226 2.00120 2.01718 2.03074 2.04164 2.07283 2.11479 2.15309 2.16698 2.24475 2.25902 2.30343 2.33300 2.36827 2.37223 2.37957 2.44445 2.56465 2.57923 2.59043 2.59991 2.61037 2.62344 2.66652 2.70378 2.71228 2.78577 2.79224 2.82333 2.84206 3.10146 3.10787 3.12472 3.13145 3.16065 3.18213 3.18710 3.21360 3.24320 3.26556 3.26705 3.27066 3.28843 3.28929 3.29358 3.29878 3.48439 3.49419 3.50854 3.61626 3.67406 3.70469 3.77457 3.78719 3.80355 3.81807 3.82159 3.82413 3.83839 3.84583 3.85460 3.87030 3.87509 3.88382 3.89267 3.90417 3.91627 3.95832 3.97589 4.10423 4.24380 4.26497 4.38241 4.64707 4.66324 4.94030 4.95083 4.96509 5.01308 5.10295 5.11908 5.25686 5.31329 5.36046 5.38568 5.52340 5.57435 5.59618 5.61101 5.67567 5.68077 5.82902 5.85648 6.30909 6.31954 6.35095 6.40594 6.47232 6.49124 6.56350 6.61440 6.62185 14.56361 49.84652 49.85001 49.87603 49.89136 49.89625 49.93451 66.83069 66.84109 66.84932 1-A. 0.0358 -0.0837 1.8989 1.9011 -14.0957 -41.9479 -56.1812 -7.3466 3.1871 5.1972 23.3126 -4.5396 -18.7730 -7.3466 3.1871 5.1972 -1.9760 -9.5549 5.5832 19.7815 -2.2373 -39.9233 -13.6846 -3.6117 14.5315 12.2033 -1591.0530 -357.3353 -464.0788 -171.0775 47.2422 -34.9923 36.6027 -22.4922 8.6774 -302.5493 -382.9815 -134.6240 -15.0322 65.8417 30.3278 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:-.1213,-.3293,-.9106;-.7826,.6473,-.0919;.977,.2708,-1.5416;.359,-1.3597,-.0434;-1.0985,-.8358,-1.8545;-2.3419,-1.2957,-1.3112;3.568,1.7564,.0427;3.4119,-1.364,.9735;.2146,2.0772,.4337;-2.6115,-1.1033,2.129;3.0967,1.6314,.8819;2.1695,2.1054,.8141;-3.2243,-1.6059,-.8169;-3.9934,-1.2242,-1.2696;2.9504,.6065,1.0307;-3.1698,-1.1987,.1313;.8519,2.7572,.7194;.5477,3.0529,1.5882;2.6945,-.8107,1.311;1.8958,-1.076,.8158;-2.8851,-.487,1.436;-2.0837,.0109,1.2002;-.7243,-1.4905,-2.4585; 0.000000 1.435702 0.000000 1.401656 2.310779 0.000000 1.429839 2.309468 2.298867 0.000000 1.449971 2.325141 2.372806 2.383040 0.000000 2.454638 2.773694 3.677233 2.984321 1.432730 0.000000 4.343906 4.491667 3.380843 4.473725 5.665214 6.787795 0.000000 4.135665 4.772181 3.863486 3.217716 5.349735 6.191077 3.260003 0.000000 2.776839 1.820729 2.783187 3.472792 3.930066 4.577808 3.391230 4.728159 0.000000 4.004952 3.367853 5.314102 3.689129 4.269608 3.456115 7.121545 6.138769 4.580056 0.000000 4.172860 4.118887 3.495381 4.158986 5.583409 6.554017 0.970528 3.013324 2.950579 6.451161 0.000000 3.761615 3.414849 3.215133 4.002433 5.143102 6.036234 1.634786 3.688601 1.991705 5.906155 1.043569 0.000000 3.356629 3.400661 4.658142 3.674128 2.487732 1.057941 7.627467 6.877666 5.191794 3.050630 7.302078 6.747294 0.000000 3.990297 3.898577 5.197480 4.523855 2.978794 1.653557 8.232837 7.738733 5.613154 3.670817 7.940538 7.308106 0.970599 0.000000 3.752306 3.898312 3.259421 3.425592 5.176705 6.091859 1.636983 2.024675 3.162851 5.921537 1.045880 1.703925 6.814315 7.540467 0.000000 3.336844 3.025942 4.706815 3.536805 2.892321 1.666038 7.357787 6.637333 4.719821 2.076411 6.916713 6.315877 1.033373 1.625316 6.443895 0.000000 3.623544 2.789473 3.363022 4.215807 4.830986 5.545191 2.972548 4.858182 0.974774 5.374571 2.516487 1.472971 6.165361 6.579089 3.020867 5.671735 0.000000 4.258031 3.221687 4.209580 4.708373 5.448342 5.972143 3.631983 5.300077 1.547901 5.248579 3.002830 2.031548 6.458839 6.861660 3.473981 5.832511 0.966902 0.000000 3.618859 4.022933 3.500947 2.755042 4.940441 5.698779 2.993511 0.966796 3.906301 5.376711 2.511850 3.004326 6.339757 7.180402 1.467118 5.994325 4.058884 4.428669 0.000000 2.758027 3.311698 2.866225 1.783328 4.019187 4.746559 3.378783 1.551219 3.593721 4.694815 2.962501 3.193142 5.400144 6.249223 1.997316 5.113051 3.973926 4.411587 0.976529 0.000000 3.629027 2.835831 4.935244 3.670799 3.760442 2.914747 6.972532 6.374562 4.145874 0.966959 6.369987 5.714566 2.538101 3.015248 5.950903 1.513094 5.000403 4.933448 5.590428 4.856818 0.000000 2.902106 1.941013 4.117446 3.064677 3.319496 2.842721 6.027219 5.669482 3.184211 1.543651 5.437226 4.756586 2.825537 3.357465 5.072014 1.945570 4.048566 4.040849 4.849605 4.143131 0.972551 0.000000 2.026803 3.189721 2.614782 2.650137 0.966134 1.992702 5.934769 5.376045 4.687660 4.975642 5.958520 5.658064 2.993057 3.488715 5.484083 3.573905 5.534045 6.215796 5.134127 4.213948 4.565399 4.181922 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:-.4174,-.6753,-.5325;-.4616,.759,-.4857;.6747,-1.0741,-1.3154;-.2133,-1.1406,.804;-1.6847,-1.1301,-1.0704;-2.8699,-.6166,-.4504;3.9039,-.2725,-.7156;2.7314,-1.9137,1.8456;1.1001,1.632,-.8232;-2.3362,1.5324,2.2032;3.6029,.3059,.0033;2.9427,1.01,-.3935;-3.6826,-.1808,.0681;-4.3154,.1766,-.5752;3.1006,-.2781,.7108;-3.2812,.6075,.6022;1.9964,1.9959,-.9432;2.0161,2.8175,-.4338;2.3731,-1.0213,1.7455;1.4517,-1.135,1.4429;-2.4815,1.7087,1.2636;-1.6153,1.5843,.8392;-1.7283,-2.0918,-1.1513; 1.2210198 0.5001299 0.4703422 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.89D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 1.40914095e-02 -3.29218455e-02 7.47073660e-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 -0.006348578 -0.002730784 -0.004370151 -0.002495724 0.009001178 0.003882701 0.008826234 0.002895641 -0.004648689 0.003533879 -0.006075394 0.006982731 -0.000005715 -0.001120085 -0.001722917 0.001192676 0.001072988 0.000360488 0.000674829 0.000137583 -0.000131153 0.001756184 -0.001926035 -0.000289724 -0.003185007 -0.003304117 -0.001874987 0.001376540 -0.002243126 0.001554080 0.000133935 -0.000290724 -0.000892803 0.002219375 -0.001083711 0.000333014 -0.002288248 -0.000652419 0.001167110 -0.000675943 0.000005295 -0.000762279 0.000355800 0.002460206 -0.000480228 -0.000644168 -0.000030205 -0.002473585 -0.000466357 0.001421433 -0.000470388 -0.000652564 0.001557194 0.002337712 0.000259680 -0.000542475 0.001820181 -0.004343404 -0.000707124 -0.001660911 -0.001116824 -0.000779674 0.000710167 0.000693503 0.003140756 0.000649136 0.001199895 -0.000206402 -0.000019504 0.009001178 0.002699311 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018045231618 -784.018098499446 -0.000053267828 -784.018098742014 -0.000000242568 -784.018098998870 -0.000000256855 -784.018099014208 -0.000000015338 -784.018099014340 -0.000000000132 -784.018099014474 -0.000000000134 -784.018099014 7 7.814114845324e+02 -3.215245663855e+03 9.649480333342e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22799.300S Wed Jun 28 13:06:08 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.910945 -0.437322 -0.384728 -0.429028 -0.816345 0.561709 0.349008 0.337905 0.358128 0.315623 -0.630834 0.562422 -0.620365 0.358794 0.565141 0.524919 -0.654270 0.340729 -0.651428 0.354295 -0.570340 0.319470 0.335571 1.00000 -24.66213 -24.65409 -24.64727 -19.19577 -19.19514 -19.15306 -19.15305 -19.15231 -19.13917 -6.86749 -1.21013 -1.16904 -1.16178 -1.09714 -1.09656 -1.04190 -1.03993 -1.03670 -1.02453 -0.59594 -0.59361 -0.59113 -0.58748 -0.58205 -0.56035 -0.55898 -0.55242 -0.53708 -0.50962 -0.50808 -0.45529 -0.44576 -0.43998 -0.43095 -0.42650 -0.41466 -0.40971 -0.40729 -0.40078 -0.39775 -0.38083 -0.37272 -0.35359 -0.35191 -0.35009 -0.33992 -0.01061 0.01059 0.01960 0.02823 0.05922 0.06812 0.07405 0.09315 0.10736 0.11720 0.12287 0.13162 0.13330 0.13962 0.14597 0.14942 0.15445 0.16298 0.16948 0.17295 0.18211 0.18481 0.19108 0.19791 0.20393 0.21071 0.21767 0.21975 0.22200 0.23111 0.23580 0.24128 0.25727 0.26609 0.26827 0.27394 0.27677 0.28936 0.29305 0.30326 0.31490 0.31512 0.32936 0.33296 0.33741 0.34692 0.36088 0.36888 0.37635 0.40333 0.41659 0.43354 0.44935 0.46855 0.47466 0.48392 0.48821 0.50054 0.50470 0.51570 0.52189 0.52318 0.53123 0.54291 0.55729 0.56598 0.59063 0.60252 0.63010 0.63449 0.64602 0.64889 0.68021 0.74932 0.88940 0.90285 0.92258 0.93359 0.93723 0.95119 0.96457 0.97561 0.98486 0.99177 1.00957 1.02263 1.04022 1.04445 1.05516 1.07335 1.08298 1.11027 1.11861 1.15123 1.17637 1.18535 1.20094 1.22246 1.25036 1.25648 1.29143 1.30327 1.31086 1.32165 1.33548 1.35061 1.37303 1.37888 1.39097 1.39413 1.41001 1.41869 1.43262 1.43707 1.44717 1.45856 1.46718 1.47652 1.48308 1.50165 1.53759 1.56307 1.58876 1.60958 1.62217 1.62667 1.64284 1.66381 1.68777 1.72008 1.74224 1.76235 1.79560 1.80707 1.84676 1.85865 1.91744 1.93997 1.94827 1.97529 1.99817 2.00830 2.01609 2.04472 2.05965 2.10480 2.14398 2.17242 2.20151 2.22730 2.25490 2.28706 2.33141 2.36821 2.38319 2.41391 2.49015 2.54368 2.57246 2.57380 2.60522 2.61272 2.65007 2.69369 2.69883 2.71812 2.74904 2.77702 2.79764 2.81646 3.10041 3.10399 3.12014 3.13210 3.14286 3.17974 3.19191 3.20207 3.21765 3.25276 3.25952 3.27119 3.28313 3.28777 3.29853 3.31459 3.47737 3.50328 3.51897 3.64947 3.68132 3.71745 3.77057 3.79692 3.80067 3.81022 3.81394 3.82544 3.83359 3.84354 3.84988 3.85603 3.86438 3.87302 3.89480 3.90706 3.91734 3.94087 3.96200 4.08474 4.21057 4.23030 4.35659 4.64129 4.65118 4.93870 4.95847 4.96300 5.01319 5.09199 5.10004 5.26024 5.31402 5.35314 5.37591 5.51726 5.59816 5.62084 5.63368 5.65489 5.65967 5.77662 5.79319 6.30160 6.32194 6.35596 6.42097 6.45863 6.50990 6.57423 6.63055 6.66285 14.53011 49.83298 49.84008 49.88032 49.88061 49.89916 49.93466 66.82033 66.83882 66.84490 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.930408 -0.465987 -0.390764 -0.436905 -0.771031 0.547514 0.357574 0.343089 0.360014 0.333559 -0.599029 0.550110 -0.584570 0.368942 0.558237 0.523894 -0.678945 0.341405 -0.679820 0.350654 -0.638679 0.346493 0.333837 1.00000 -1.57281489e-01 4.96952655e-02 8.12243222e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3998 0.1263 2.0645 2.1067 -1.2808 -43.3615 -58.7181 -3.6749 2.3243 2.2143 33.1727 -8.9080 -24.2646 -3.6749 2.3243 2.2143 -29.5729 -5.9367 22.3830 29.8844 -23.0917 -29.0942 -17.6601 -1.2133 8.9133 -16.8267 -1009.5368 -417.6245 -401.8600 -145.2059 42.9276 68.9661 -7.7253 -45.5184 20.7220 -326.0395 -317.5823 -140.6818 -7.2760 57.4129 -46.9909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.018099 4.289E-9 5.07E-5 20.7659347,-9.3829192,-11.3830155,9.829345,4.7177273,7.6588903 C01 [X(B1F3H13O6)] -0.1053581 -0.4996286 0.652853 -0.000017013 -0.000009742 0.000095908 0.000089989 0.000050473 0.000030316 0.000048432 0.000028818 -0.000071195 -0.000017593 -0.000040291 -0.000033860 0.000039013 -0.000027190 -0.000049039 -0.000058641 0.000027465 -0.000002285 -0.000052392 0.000026374 -0.000003062 0.000040352 0.000022760 -0.000013729 -0.000059042 0.000005175 0.000015557 -0.000016138 -0.000064035 0.000016689 0.000087444 0.000086773 0.000086168 -0.000042922 -0.000005412 -0.000067309 0.000107607 -0.000182107 -0.000038107 -0.000021945 0.000026428 -0.000014768 0.000006758 -0.000072758 -0.000034345 -0.000021556 0.000086020 0.000063143 -0.000044851 0.000019270 0.000028218 -0.000020387 -0.000012020 0.000025199 -0.000015349 0.000053673 0.000040974 -0.000024220 0.000007032 -0.000022606 0.000037536 -0.000071170 0.000046921 -0.000026126 0.000014401 -0.000069870 -0.000018955 0.000030063 -0.000028919 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:-.1213,-.3293,-.9106;-.7826,.6473,-.0919;.977,.2708,-1.5416;.359,-1.3597,-.0434;-1.0985,-.8358,-1.8545;-2.3419,-1.2957,-1.3112;3.568,1.7564,.0427;3.4119,-1.364,.9735;.2146,2.0772,.4337;-2.6115,-1.1033,2.129;3.0967,1.6314,.8819;2.1695,2.1054,.8141;-3.2243,-1.6059,-.8169;-3.9934,-1.2242,-1.2696;2.9504,.6065,1.0307;-3.1698,-1.1987,.1313;.8519,2.7572,.7194;.5477,3.0529,1.5882;2.6945,-.8107,1.311;1.8958,-1.076,.8158;-2.8851,-.487,1.436;-2.0837,.0109,1.2002;-.7243,-1.4905,-2.4585; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF20 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:-.1213,-.3293,-.9106;-.7826,.6473,-.0919;.977,.2708,-1.5416;.359,-1.3597,-.0434;-1.0985,-.8358,-1.8545;-2.3419,-1.2957,-1.3112;3.568,1.7564,.0427;3.4119,-1.364,.9735;.2146,2.0772,.4337;-2.6115,-1.1033,2.129;3.0967,1.6314,.8819;2.1695,2.1054,.8141;-3.2243,-1.6059,-.8169;-3.9934,-1.2242,-1.2696;2.9504,.6065,1.0307;-3.1698,-1.1987,.1313;.8519,2.7572,.7194;.5477,3.0529,1.5882;2.6945,-.8107,1.311;1.8958,-1.076,.8158;-2.8851,-.487,1.436;-2.0837,.0109,1.2002;-.7243,-1.4905,-2.4585; Optimization basicity/ CONF20 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/CONF20/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 4 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 9 20 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.4357 1.4017 1.4298 1.45 1.8207 1.7833 1.4327 0.9661 1.0579 0.9705 0.9668 0.9748 0.967 1.0436 1.0459 1.473 0.9706 1.0334 1.4671 1.5131 0.9669 0.9765 0.9726 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 2 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 9 20 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 109.0527 107.4031 107.3651 108.5582 112.6168 111.6835 116.522 117.8452 116.7505 112.4983 110.8365 108.4649 108.4928 109.2716 109.128 105.6161 108.3562 107.1561 105.7261 111.0401 110.9039 105.9216 107.9533 111.8068 105.4798 100.7693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 2 11 11 13 4 5 2 11 11 13 4 6 9 12 15 16 20 6 9 12 15 16 20 13 17 17 19 21 19 13 17 17 19 21 19 22 8 1 1 1 9 22 8 1 1 1 9 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.5693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.1557 179.3488 180.0261 170.7622 173.0807 181.5117 179.0673 179.6019 183.6654 177.9527 178.4478 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 4 4 4 5 5 5 5 5 5 17 17 19 19 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 9 9 9 20 20 20 6 23 6 23 6 23 12 18 8 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -22.5341 94.925 -144.8292 -81.4286 36.3524 161.1054 -51.3804 178.8341 -171.4332 58.7813 66.1085 -63.677 -31.3467 -148.4006 -110.7688 8.2374 130.4732 14.9265 -99.6104 144.843 93.8686 -151.2802 -24.0833 90.768 33.739 -82.6158 152.2986 35.9438 -103.8873 6.2562 141.2751 -108.5814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00028 0.00057 0.00122 0.00268 0.00319 0.00375 0.00550 0.00828 0.00883 0.00963 0.01012 0.01043 0.01180 0.01253 0.01328 0.01437 0.01713 0.01988 0.02138 0.02306 0.02594 0.02709 0.02753 0.02979 0.03234 0.03867 0.03949 0.04203 0.04377 0.04625 0.05225 0.06106 0.06787 0.07106 0.07312 0.07563 0.07762 0.07963 0.08396 0.08828 0.09400 0.10221 0.10443 0.14124 0.15906 0.23605 0.24301 0.26383 0.30093 0.31384 0.32368 0.34965 0.38428 0.47574 0.49119 0.49481 0.50876 0.50973 0.51907 0.52150 0.52164 0.52197 0.74334 Angle between quadratic step and forces= 77.37 degrees. 1 2 3 0.03190633 0.00112431 0.00000076 0.00057092 0.00012395 0.00012395 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.71308 2.64875 2.70200 2.74005 3.44068 3.37000 2.70747 1.82573 1.99922 1.83403 1.82698 1.84206 1.82729 1.97206 1.97643 2.78351 1.83417 1.95279 2.77245 2.85933 1.82718 1.84537 1.83785 1.90333 1.87454 1.87387 1.89470 1.96553 1.94924 2.03369 2.05679 2.03768 1.96347 1.93446 1.89307 1.89356 1.90715 1.90464 1.84335 1.89117 1.87023 1.84527 1.93801 1.93564 1.84868 1.88414 1.95140 1.84097 1.75876 3.04681 3.00468 3.13023 3.14205 2.98036 3.02083 3.16798 3.12531 3.13464 3.20557 3.10586 3.11450 -0.39329 1.65675 -2.52775 -1.42120 0.63447 2.81182 -0.89676 3.12124 -2.99207 1.02593 1.15381 -1.11137 -0.54710 -2.59008 -1.93328 0.14377 2.27719 0.26052 -1.73853 2.52799 1.63832 -2.64034 -0.42033 1.58420 0.58886 -1.44192 2.65811 0.62734 -1.81318 0.10919 2.46572 -1.89510 0.00002 0.00008 0.00000 0.00007 -0.00004 0.00001 0.00006 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00005 0.00007 0.00002 0.00005 0.00008 -0.00001 -0.00003 0.00000 0.00005 0.00001 0.00001 -0.00003 0.00004 0.00003 -0.00004 -0.00001 0.00009 -0.00003 0.00003 0.00002 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 0.00006 -0.00006 -0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00006 -0.00007 0.00008 -0.00003 0.00004 0.00001 0.00002 -0.00001 0.00010 -0.00001 -0.00004 0.00004 0.00005 -0.00002 -0.00000 0.00002 0.00002 0.00004 0.00005 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00000 -0.00001 -0.00000 0.00003 -0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00117 -0.00007 -0.00081 0.00003 -0.01180 0.00926 0.00384 -0.00045 -0.00139 0.00002 0.00012 0.00025 0.00004 0.00085 -0.00002 -0.00142 0.00014 0.00111 0.00133 -0.00304 0.00002 -0.00005 0.00026 0.00032 -0.00035 -0.00211 0.00049 0.00007 0.00152 0.02356 -0.01197 0.00061 0.00171 -0.00188 -0.00106 -0.00166 -0.00108 -0.00125 -0.00055 -0.00041 -0.00991 -0.00026 -0.00165 -0.00235 -0.00064 0.00283 -0.00038 0.00037 -0.00078 -0.00079 -0.01908 -0.00272 0.00276 -0.00146 0.00687 -0.00072 0.00322 -0.00058 -0.00383 0.00039 0.01365 0.04721 0.04778 0.04823 0.06935 0.06980 0.07127 -0.01599 -0.01551 -0.01502 -0.01455 -0.01685 -0.01637 -0.04925 -0.03736 -0.06200 -0.06653 0.03012 0.03161 0.03241 0.03390 -0.00714 -0.01431 -0.00312 -0.01029 0.03293 0.03351 0.03014 0.03072 -0.01357 -0.01394 -0.01188 -0.01225 0.00112 -0.00007 -0.00085 0.00003 -0.01179 0.00920 0.00384 -0.00045 -0.00139 0.00002 0.00012 0.00027 0.00004 0.00092 -0.00000 -0.00135 0.00014 0.00111 0.00134 -0.00304 0.00002 -0.00009 0.00026 0.00020 -0.00027 -0.00204 0.00041 0.00009 0.00155 0.02309 -0.01237 0.00061 0.00170 -0.00188 -0.00100 -0.00160 -0.00124 -0.00126 -0.00055 -0.00041 -0.00998 -0.00019 -0.00177 -0.00209 -0.00066 0.00265 -0.00038 0.00037 -0.00078 -0.00079 -0.01931 -0.00272 0.00264 -0.00146 0.00657 -0.00072 0.00305 -0.00086 -0.00343 0.00039 0.01365 0.04718 0.04762 0.04819 0.06961 0.06991 0.07137 -0.01607 -0.01559 -0.01502 -0.01454 -0.01678 -0.01630 -0.04945 -0.03751 -0.06172 -0.06620 0.03012 0.03161 0.03241 0.03391 -0.00716 -0.01433 -0.00321 -0.01038 0.03297 0.03351 0.03024 0.03078 -0.01357 -0.01394 -0.01188 -0.01225 2.71420 2.64868 2.70115 2.74008 3.42889 3.37921 2.71130 1.82528 1.99783 1.83405 1.82710 1.84233 1.82733 1.97298 1.97643 2.78216 1.83431 1.95391 2.77379 2.85629 1.82720 1.84528 1.83811 1.90353 1.87426 1.87184 1.89511 1.96562 1.95079 2.05678 2.04442 2.03829 1.96517 1.93259 1.89207 1.89196 1.90591 1.90339 1.84280 1.89076 1.86025 1.84508 1.93624 1.93354 1.84802 1.88679 1.95101 1.84134 1.75797 3.04602 2.98537 3.12751 3.14468 2.97890 3.02739 3.16726 3.12836 3.13378 3.20214 3.10625 3.12815 -0.34611 1.70437 -2.47956 -1.35159 0.70437 2.88319 -0.91282 3.10565 -3.00709 1.01139 1.13703 -1.12767 -0.59655 -2.62759 -1.99500 0.07757 2.30730 0.29213 -1.70612 2.56189 1.63116 -2.65467 -0.42354 1.57382 0.62183 -1.40841 2.68835 0.65812 -1.82675 0.09525 2.45383 -1.90735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000035 0.113589 0.032210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.070399e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 684.8781659120 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) -0.0214427157 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.435702 0.000000 1.401656 2.310779 0.000000 1.429839 2.309468 2.298867 0.000000 1.449971 2.325141 2.372806 2.383040 0.000000 2.454638 2.773694 3.677233 2.984321 1.432730 0.000000 4.343906 4.491667 3.380843 4.473725 5.665214 6.787795 0.000000 4.135665 4.772181 3.863486 3.217716 5.349735 6.191077 3.260003 0.000000 2.776839 1.820729 2.783187 3.472792 3.930066 4.577808 3.391230 4.728159 0.000000 4.004952 3.367853 5.314102 3.689129 4.269608 3.456115 7.121545 6.138769 4.580056 0.000000 4.172860 4.118887 3.495381 4.158986 5.583409 6.554017 0.970528 3.013324 2.950579 6.451161 0.000000 3.761615 3.414849 3.215133 4.002433 5.143102 6.036234 1.634786 3.688601 1.991705 5.906155 1.043569 0.000000 3.356629 3.400661 4.658142 3.674128 2.487732 1.057941 7.627467 6.877666 5.191794 3.050630 7.302078 6.747294 0.000000 3.990297 3.898577 5.197480 4.523855 2.978794 1.653557 8.232837 7.738733 5.613154 3.670817 7.940538 7.308106 0.970599 0.000000 3.752306 3.898312 3.259421 3.425592 5.176705 6.091859 1.636983 2.024675 3.162851 5.921537 1.045880 1.703925 6.814315 7.540467 0.000000 3.336844 3.025942 4.706815 3.536805 2.892321 1.666038 7.357787 6.637333 4.719821 2.076411 6.916713 6.315877 1.033373 1.625316 6.443895 0.000000 3.623544 2.789473 3.363022 4.215807 4.830986 5.545191 2.972548 4.858182 0.974774 5.374571 2.516487 1.472971 6.165361 6.579089 3.020867 5.671735 0.000000 4.258031 3.221687 4.209580 4.708373 5.448342 5.972143 3.631983 5.300077 1.547901 5.248579 3.002830 2.031548 6.458839 6.861660 3.473981 5.832511 0.966902 0.000000 3.618859 4.022933 3.500947 2.755042 4.940441 5.698779 2.993511 0.966796 3.906301 5.376711 2.511850 3.004326 6.339757 7.180402 1.467118 5.994325 4.058884 4.428669 0.000000 2.758027 3.311698 2.866225 1.783328 4.019187 4.746559 3.378783 1.551219 3.593721 4.694815 2.962501 3.193142 5.400144 6.249223 1.997316 5.113051 3.973926 4.411587 0.976529 0.000000 3.629027 2.835831 4.935244 3.670799 3.760442 2.914747 6.972532 6.374562 4.145874 0.966959 6.369987 5.714566 2.538101 3.015248 5.950903 1.513094 5.000403 4.933448 5.590428 4.856818 0.000000 2.902106 1.941013 4.117446 3.064677 3.319496 2.842721 6.027219 5.669482 3.184211 1.543651 5.437226 4.756586 2.825537 3.357465 5.072014 1.945570 4.048566 4.040849 4.849605 4.143131 0.972551 0.000000 2.026803 3.189721 2.614782 2.650137 0.966134 1.992702 5.934769 5.376045 4.687660 4.975642 5.958520 5.658064 2.993057 3.488715 5.484083 3.573905 5.534045 6.215796 5.134127 4.213948 4.565399 4.181922 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:-.4174,-.6753,-.5325;-.4616,.759,-.4857;.6747,-1.0741,-1.3154;-.2133,-1.1406,.804;-1.6847,-1.1301,-1.0704;-2.8699,-.6166,-.4504;3.9039,-.2725,-.7156;2.7314,-1.9137,1.8456;1.1001,1.632,-.8232;-2.3362,1.5324,2.2032;3.6029,.3059,.0033;2.9427,1.01,-.3935;-3.6826,-.1808,.0681;-4.3154,.1766,-.5752;3.1006,-.2781,.7108;-3.2812,.6075,.6022;1.9964,1.9959,-.9432;2.0161,2.8175,-.4338;2.3731,-1.0213,1.7455;1.4517,-1.135,1.4429;-2.4815,1.7087,1.2636;-1.6153,1.5843,.8392;-1.7283,-2.0918,-1.1513; 1.2210198 0.5001299 0.4703422 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= 2.89D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018099014456 -784.018099014 1 7.814114738678e+02 -3.215245654991e+03 9.649480351341e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.87D+01 1.07D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.38D+00 1.39D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.82D-02 2.13D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.51D-05 7.39D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.44D-08 3.22D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.14D-10 1.10D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.50D-14 2.56D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 8.68D-17 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.460 -1.309 78.759 -0.615 0.536 75.960 77.072 -1.559 75.322 -0.941 0.766 72.500 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3166.400S Wed Jun 28 13:12:49 2023 -24.66213 -24.65409 -24.64727 -19.19577 -19.19514 -19.15306 -19.15305 -19.15231 -19.13917 -6.86749 -1.21013 -1.16904 -1.16178 -1.09713 -1.09656 -1.04190 -1.03993 -1.03670 -1.02453 -0.59594 -0.59361 -0.59113 -0.58748 -0.58205 -0.56035 -0.55898 -0.55242 -0.53708 -0.50962 -0.50808 -0.45529 -0.44576 -0.43998 -0.43095 -0.42650 -0.41466 -0.40971 -0.40729 -0.40078 -0.39775 -0.38083 -0.37272 -0.35359 -0.35191 -0.35009 -0.33992 -0.01061 0.01059 0.01960 0.02823 0.05922 0.06812 0.07405 0.09315 0.10736 0.11720 0.12287 0.13162 0.13330 0.13962 0.14597 0.14942 0.15445 0.16298 0.16948 0.17295 0.18211 0.18481 0.19108 0.19791 0.20393 0.21071 0.21767 0.21975 0.22200 0.23111 0.23580 0.24128 0.25727 0.26609 0.26827 0.27394 0.27677 0.28936 0.29305 0.30326 0.31490 0.31512 0.32936 0.33296 0.33741 0.34692 0.36088 0.36888 0.37635 0.40333 0.41659 0.43354 0.44935 0.46855 0.47466 0.48392 0.48821 0.50054 0.50470 0.51570 0.52189 0.52318 0.53123 0.54291 0.55729 0.56598 0.59063 0.60252 0.63010 0.63449 0.64602 0.64889 0.68021 0.74932 0.88940 0.90285 0.92258 0.93359 0.93723 0.95119 0.96457 0.97561 0.98486 0.99177 1.00957 1.02263 1.04022 1.04445 1.05516 1.07335 1.08298 1.11027 1.11861 1.15123 1.17637 1.18535 1.20094 1.22246 1.25036 1.25648 1.29143 1.30327 1.31086 1.32165 1.33548 1.35061 1.37303 1.37888 1.39097 1.39413 1.41001 1.41869 1.43262 1.43707 1.44717 1.45856 1.46718 1.47652 1.48308 1.50165 1.53759 1.56307 1.58876 1.60958 1.62217 1.62667 1.64284 1.66381 1.68777 1.72008 1.74224 1.76235 1.79560 1.80707 1.84676 1.85865 1.91744 1.93997 1.94827 1.97529 1.99817 2.00830 2.01609 2.04472 2.05965 2.10480 2.14398 2.17242 2.20151 2.22730 2.25490 2.28706 2.33141 2.36821 2.38319 2.41391 2.49015 2.54368 2.57246 2.57380 2.60522 2.61272 2.65007 2.69369 2.69883 2.71812 2.74904 2.77702 2.79764 2.81646 3.10041 3.10399 3.12014 3.13210 3.14286 3.17974 3.19191 3.20207 3.21765 3.25276 3.25952 3.27119 3.28313 3.28777 3.29853 3.31459 3.47737 3.50328 3.51897 3.64947 3.68132 3.71745 3.77057 3.79692 3.80067 3.81022 3.81394 3.82544 3.83359 3.84354 3.84988 3.85603 3.86438 3.87302 3.89480 3.90706 3.91734 3.94087 3.96200 4.08474 4.21057 4.23030 4.35659 4.64129 4.65118 4.93870 4.95847 4.96300 5.01319 5.09199 5.10004 5.26024 5.31402 5.35314 5.37591 5.51726 5.59816 5.62084 5.63368 5.65489 5.65967 5.77662 5.79319 6.30160 6.32194 6.35596 6.42097 6.45863 6.50990 6.57423 6.63055 6.66285 14.53011 49.83298 49.84009 49.88032 49.88061 49.89916 49.93466 66.82033 66.83882 66.84490 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.930408 -0.465987 -0.390764 -0.436905 -0.771031 0.547514 0.357574 0.343089 0.360014 0.333559 -0.599029 0.550110 -0.584570 0.368942 0.558237 0.523894 -0.678945 0.341405 -0.679821 0.350654 -0.638679 0.346493 0.333837 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.930408 -0.465987 -0.390764 -0.436905 -0.437194 0.866892 0.855780 0.022474 0.013923 0.041373 1.00000 -1.57281302e-01 4.96945621e-02 8.12243382e-01 8.14603130e+01 -1.30923217e+00 7.87593557e+01 -6.15070009e-01 5.35889317e-01 7.59604386e+01 -32.1205 -0.0008 -0.0006 0.0008 8.6584 11.6502 19.9559 35.5594 47.6459 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 -784.018099 2.726E-9 5.067E-5 0.1719364 0.1892028 -783.8288962 -783.827952 -783.891361 20.765935,-9.3829178,-11.3830172,9.8293508,4.7177291,7.6588921 C01 [X(B1F3H13O6)] -0.1053576 -0.4996291 0.6528528 2.390296 0.0680985 0.068958 0.0209408 2.2694224 0.0067919 0.2093965 0.069221 2.3389576 -0.8494588 0.0950932 0.193335 0.087673 -1.0585766 -0.3273291 0.2092107 -0.3251668 -0.908504 -1.0833063 -0.2733615 0.2422199 -0.2621235 -0.7328288 0.1326902 0.2063037 0.1116315 -0.7469809 -0.9027087 0.1505873 -0.299085 0.1900408 -0.9216558 0.289798 -0.3224574 0.2790354 -0.9515126 -1.5067543 -0.3516833 -0.0982063 -0.3638189 -0.8997685 -0.0519498 -0.1415153 -0.0899825 -1.1751762 1.5832969 0.3349628 -0.5446566 0.3414904 0.4881155 -0.1488325 -0.5827957 -0.159766 0.5911713 0.4708225 0.0524765 -0.0473741 0.055917 0.3987262 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-0.000042782 -0.000005474 -0.000067296 0.000107626 -0.000181967 -0.000038086 -0.000021869 0.000026382 -0.000014722 0.000006792 -0.000072582 -0.000034369 -0.000021575 0.000085946 0.000062997 -0.000044890 0.000019280 0.000028216 -0.000020390 -0.000012018 0.000025197 -0.000015350 0.000053651 0.000041030 -0.000024262 0.000007026 -0.000022635 0.000037517 -0.000071144 0.000046950 -0.000026108 0.000014410 -0.000069878 -0.000018957 0.000030081 -0.000028905 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:-.1213,-.3293,-.9106;-.7826,.6473,-.0919;.977,.2708,-1.5416;.359,-1.3597,-.0434;-1.0985,-.8358,-1.8545;-2.3419,-1.2957,-1.3112;3.568,1.7564,.0427;3.4119,-1.364,.9735;.2146,2.0772,.4337;-2.6115,-1.1033,2.129;3.0967,1.6314,.8819;2.1695,2.1054,.8141;-3.2243,-1.6059,-.8169;-3.9934,-1.2242,-1.2696;2.9504,.6065,1.0307;-3.1698,-1.1987,.1313;.8519,2.7572,.7194;.5477,3.0529,1.5882;2.6945,-.8107,1.311;1.8958,-1.076,.8158;-2.8851,-.487,1.436;-2.0837,.0109,1.2002;-.7243,-1.4905,-2.4585; 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:-.1213,-.3293,-.9106;-.7826,.6473,-.0919;.977,.2708,-1.5416;.359,-1.3597,-.0434;-1.0985,-.8358,-1.8545;-2.3419,-1.2957,-1.3112;3.568,1.7564,.0427;3.4119,-1.364,.9735;.2146,2.0772,.4337;-2.6115,-1.1033,2.129;3.0967,1.6314,.8819;2.1695,2.1054,.8141;-3.2243,-1.6059,-.8169;-3.9934,-1.2242,-1.2696;2.9504,.6065,1.0307;-3.1698,-1.1987,.1313;.8519,2.7572,.7194;.5477,3.0529,1.5882;2.6945,-.8107,1.311;1.8958,-1.076,.8158;-2.8851,-.487,1.436;-2.0837,.0109,1.2002;-.7243,-1.4905,-2.4585; 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/ CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 684.8781659120 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) -0.0214427157 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.435702 0.000000 1.401656 2.310779 0.000000 1.429839 2.309468 2.298867 0.000000 1.449971 2.325141 2.372806 2.383040 0.000000 2.454638 2.773694 3.677233 2.984321 1.432730 0.000000 4.343906 4.491667 3.380843 4.473725 5.665214 6.787795 0.000000 4.135665 4.772181 3.863486 3.217716 5.349735 6.191077 3.260003 0.000000 2.776839 1.820729 2.783187 3.472792 3.930066 4.577808 3.391230 4.728159 0.000000 4.004952 3.367853 5.314102 3.689129 4.269608 3.456115 7.121545 6.138769 4.580056 0.000000 4.172860 4.118887 3.495381 4.158986 5.583409 6.554017 0.970528 3.013324 2.950579 6.451161 0.000000 3.761615 3.414849 3.215133 4.002433 5.143102 6.036234 1.634786 3.688601 1.991705 5.906155 1.043569 0.000000 3.356629 3.400661 4.658142 3.674128 2.487732 1.057941 7.627467 6.877666 5.191794 3.050630 7.302078 6.747294 0.000000 3.990297 3.898577 5.197480 4.523855 2.978794 1.653557 8.232837 7.738733 5.613154 3.670817 7.940538 7.308106 0.970599 0.000000 3.752306 3.898312 3.259421 3.425592 5.176705 6.091859 1.636983 2.024675 3.162851 5.921537 1.045880 1.703925 6.814315 7.540467 0.000000 3.336844 3.025942 4.706815 3.536805 2.892321 1.666038 7.357787 6.637333 4.719821 2.076411 6.916713 6.315877 1.033373 1.625316 6.443895 0.000000 3.623544 2.789473 3.363022 4.215807 4.830986 5.545191 2.972548 4.858182 0.974774 5.374571 2.516487 1.472971 6.165361 6.579089 3.020867 5.671735 0.000000 4.258031 3.221687 4.209580 4.708373 5.448342 5.972143 3.631983 5.300077 1.547901 5.248579 3.002830 2.031548 6.458839 6.861660 3.473981 5.832511 0.966902 0.000000 3.618859 4.022933 3.500947 2.755042 4.940441 5.698779 2.993511 0.966796 3.906301 5.376711 2.511850 3.004326 6.339757 7.180402 1.467118 5.994325 4.058884 4.428669 0.000000 2.758027 3.311698 2.866225 1.783328 4.019187 4.746559 3.378783 1.551219 3.593721 4.694815 2.962501 3.193142 5.400144 6.249223 1.997316 5.113051 3.973926 4.411587 0.976529 0.000000 3.629027 2.835831 4.935244 3.670799 3.760442 2.914747 6.972532 6.374562 4.145874 0.966959 6.369987 5.714566 2.538101 3.015248 5.950903 1.513094 5.000403 4.933448 5.590428 4.856818 0.000000 2.902106 1.941013 4.117446 3.064677 3.319496 2.842721 6.027219 5.669482 3.184211 1.543651 5.437226 4.756586 2.825537 3.357465 5.072014 1.945570 4.048566 4.040849 4.849605 4.143131 0.972551 0.000000 2.026803 3.189721 2.614782 2.650137 0.966134 1.992702 5.934769 5.376045 4.687660 4.975642 5.958520 5.658064 2.993057 3.488715 5.484083 3.573905 5.534045 6.215796 5.134127 4.213948 4.565399 4.181922 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:-.4174,-.6753,-.5325;-.4616,.759,-.4857;.6747,-1.0741,-1.3154;-.2133,-1.1406,.804;-1.6847,-1.1301,-1.0704;-2.8699,-.6166,-.4504;3.9039,-.2725,-.7156;2.7314,-1.9137,1.8456;1.1001,1.632,-.8232;-2.3362,1.5324,2.2032;3.6029,.3059,.0033;2.9427,1.01,-.3935;-3.6826,-.1808,.0681;-4.3154,.1766,-.5752;3.1006,-.2781,.7108;-3.2812,.6075,.6022;1.9964,1.9959,-.9432;2.0161,2.8175,-.4338;2.3731,-1.0213,1.7455;1.4517,-1.135,1.4429;-2.4815,1.7087,1.2636;-1.6153,1.5843,.8392;-1.7283,-2.0918,-1.1513; 1.2210198 0.5001299 0.4703422 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= 2.89D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018099014467 -784.018099014 1 7.814114885234e+02 -3.215245661180e+03 9.649480266684e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT63.800S Wed Jun 28 13:12:58 2023 -24.66213 -24.65409 -24.64727 -19.19577 -19.19514 -19.15306 -19.15305 -19.15231 -19.13917 -6.86749 -1.21013 -1.16904 -1.16178 -1.09714 -1.09656 -1.04190 -1.03993 -1.03670 -1.02453 -0.59594 -0.59361 -0.59113 -0.58748 -0.58205 -0.56035 -0.55898 -0.55242 -0.53708 -0.50962 -0.50808 -0.45529 -0.44576 -0.43998 -0.43095 -0.42650 -0.41466 -0.40971 -0.40729 -0.40078 -0.39775 -0.38083 -0.37272 -0.35359 -0.35191 -0.35009 -0.33992 -0.01061 0.01059 0.01960 0.02823 0.05922 0.06812 0.07405 0.09315 0.10736 0.11720 0.12287 0.13162 0.13330 0.13962 0.14597 0.14942 0.15445 0.16298 0.16948 0.17295 0.18211 0.18481 0.19108 0.19791 0.20393 0.21071 0.21767 0.21975 0.22200 0.23111 0.23580 0.24128 0.25727 0.26609 0.26827 0.27394 0.27677 0.28936 0.29305 0.30326 0.31490 0.31512 0.32936 0.33296 0.33741 0.34692 0.36088 0.36888 0.37635 0.40333 0.41659 0.43354 0.44935 0.46855 0.47466 0.48392 0.48821 0.50054 0.50470 0.51570 0.52189 0.52318 0.53123 0.54291 0.55729 0.56598 0.59063 0.60252 0.63010 0.63449 0.64602 0.64889 0.68021 0.74932 0.88940 0.90285 0.92258 0.93359 0.93723 0.95119 0.96457 0.97561 0.98486 0.99177 1.00957 1.02263 1.04022 1.04445 1.05516 1.07335 1.08298 1.11027 1.11861 1.15123 1.17637 1.18535 1.20094 1.22246 1.25036 1.25648 1.29143 1.30327 1.31086 1.32165 1.33548 1.35061 1.37303 1.37888 1.39097 1.39413 1.41001 1.41869 1.43262 1.43707 1.44717 1.45856 1.46718 1.47652 1.48308 1.50165 1.53759 1.56307 1.58876 1.60958 1.62217 1.62667 1.64284 1.66381 1.68777 1.72008 1.74224 1.76235 1.79560 1.80707 1.84676 1.85865 1.91744 1.93997 1.94827 1.97529 1.99817 2.00830 2.01609 2.04472 2.05965 2.10480 2.14398 2.17242 2.20151 2.22730 2.25490 2.28706 2.33141 2.36821 2.38319 2.41391 2.49015 2.54368 2.57246 2.57380 2.60522 2.61272 2.65007 2.69369 2.69883 2.71812 2.74904 2.77702 2.79764 2.81646 3.10041 3.10399 3.12014 3.13210 3.14286 3.17974 3.19191 3.20207 3.21765 3.25276 3.25952 3.27119 3.28313 3.28777 3.29853 3.31459 3.47737 3.50328 3.51897 3.64947 3.68132 3.71745 3.77057 3.79692 3.80067 3.81022 3.81394 3.82544 3.83359 3.84354 3.84988 3.85603 3.86438 3.87302 3.89480 3.90706 3.91734 3.94087 3.96200 4.08474 4.21057 4.23030 4.35659 4.64129 4.65118 4.93870 4.95847 4.96300 5.01319 5.09199 5.10004 5.26024 5.31402 5.35314 5.37591 5.51726 5.59816 5.62084 5.63368 5.65489 5.65967 5.77662 5.79319 6.30160 6.32194 6.35596 6.42097 6.45863 6.50990 6.57423 6.63055 6.66285 14.53011 49.83298 49.84008 49.88032 49.88061 49.89916 49.93466 66.82033 66.83882 66.84490 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.930408 -0.465987 -0.390764 -0.436905 -0.771031 0.547514 0.357574 0.343089 0.360014 0.333559 -0.599030 0.550111 -0.584571 0.368943 0.558237 0.523894 -0.678945 0.341405 -0.679820 0.350654 -0.638679 0.346493 0.333837 1.00000 -0.3998 0.1263 2.0645 2.1067 -1.2808 -43.3615 -58.7181 -3.6749 2.3243 2.2143 33.1727 -8.9080 -24.2646 -3.6749 2.3243 2.2143 -29.5729 -5.9368 22.3830 29.8844 -23.0917 -29.0942 -17.6601 -1.2133 8.9133 -16.8268 -1009.5368 -417.6245 -401.8601 -145.2060 42.9276 68.9661 -7.7253 -45.5184 20.7220 -326.0394 -317.5823 -140.6818 -7.2760 57.4128 -46.9909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF20 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.018099 RMSD=3.866e-09 Dipole=-0.1053585,-0.4996284,0.6528531 Quadrupole=20.7659353,-9.3829205,-11.3830147,9.8293426,4.7177264,7.6588893 PG=C01 [X(B1F3H13O6)] 0 -0.121319785 -0.3292745644 -0.9105939012 0 -0.7825605909 0.647325413 -0.0919041786 0 0.9770442364 0.2707562866 -1.5416239652 0 0.3590492738 -1.3596677669 -0.0434288941 0 -1.0984876448 -0.8358035526 -1.8545151152 0 -2.3418619674 -1.2957034454 -1.3111655462 0 3.56795004 1.7563783028 0.0427479845 0 3.4118526624 -1.3640415825 0.9734637253 0 0.2146343252 2.0771637181 0.4336616327 0 -2.6115309024 -1.1033084795 2.1290373726 0 3.0966891752 1.631356839 0.881918569 0 2.169465662 2.1053747648 0.8140902088 0 -3.2243037045 -1.6058564072 -0.8168574275 0 -3.9933505385 -1.2242310091 -1.269616886 0 2.9503802656 0.6065096204 1.0307372017 0 -3.1697642628 -1.1986824158 0.1313484323 0 0.8519473365 2.757153703 0.7193705835 0 0.5477083577 3.0529257958 1.5881956629 0 2.6945211297 -0.8106817773 1.3109875465 0 1.8957860234 -1.0760168068 0.8157814598 0 -2.8851314327 -0.4870377236 1.4359549086 0 -2.0836931682 0.0109423884 1.2002266958 0 -0.7242786203 -1.4904776753 -2.4584886246 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:-.1213,-.3293,-.9106;-.7826,.6473,-.0919;.977,.2708,-1.5416;.359,-1.3597,-.0434;-1.0985,-.8358,-1.8545;-2.3419,-1.2957,-1.3112;3.568,1.7564,.0427;3.4119,-1.364,.9735;.2146,2.0772,.4337;-2.6115,-1.1033,2.129;3.0967,1.6314,.8819;2.1695,2.1054,.8141;-3.2243,-1.6059,-.8169;-3.9934,-1.2242,-1.2696;2.9504,.6065,1.0307;-3.1698,-1.1987,.1313;.8519,2.7572,.7194;.5477,3.0529,1.5882;2.6945,-.8107,1.311;1.8958,-1.076,.8158;-2.8851,-.487,1.436;-2.0837,.0109,1.2002;-.7243,-1.4905,-2.4585; 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/ CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 684.8781659120 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) -0.0214427157 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.435702 0.000000 1.401656 2.310779 0.000000 1.429839 2.309468 2.298867 0.000000 1.449971 2.325141 2.372806 2.383040 0.000000 2.454638 2.773694 3.677233 2.984321 1.432730 0.000000 4.343906 4.491667 3.380843 4.473725 5.665214 6.787795 0.000000 4.135665 4.772181 3.863486 3.217716 5.349735 6.191077 3.260003 0.000000 2.776839 1.820729 2.783187 3.472792 3.930066 4.577808 3.391230 4.728159 0.000000 4.004952 3.367853 5.314102 3.689129 4.269608 3.456115 7.121545 6.138769 4.580056 0.000000 4.172860 4.118887 3.495381 4.158986 5.583409 6.554017 0.970528 3.013324 2.950579 6.451161 0.000000 3.761615 3.414849 3.215133 4.002433 5.143102 6.036234 1.634786 3.688601 1.991705 5.906155 1.043569 0.000000 3.356629 3.400661 4.658142 3.674128 2.487732 1.057941 7.627467 6.877666 5.191794 3.050630 7.302078 6.747294 0.000000 3.990297 3.898577 5.197480 4.523855 2.978794 1.653557 8.232837 7.738733 5.613154 3.670817 7.940538 7.308106 0.970599 0.000000 3.752306 3.898312 3.259421 3.425592 5.176705 6.091859 1.636983 2.024675 3.162851 5.921537 1.045880 1.703925 6.814315 7.540467 0.000000 3.336844 3.025942 4.706815 3.536805 2.892321 1.666038 7.357787 6.637333 4.719821 2.076411 6.916713 6.315877 1.033373 1.625316 6.443895 0.000000 3.623544 2.789473 3.363022 4.215807 4.830986 5.545191 2.972548 4.858182 0.974774 5.374571 2.516487 1.472971 6.165361 6.579089 3.020867 5.671735 0.000000 4.258031 3.221687 4.209580 4.708373 5.448342 5.972143 3.631983 5.300077 1.547901 5.248579 3.002830 2.031548 6.458839 6.861660 3.473981 5.832511 0.966902 0.000000 3.618859 4.022933 3.500947 2.755042 4.940441 5.698779 2.993511 0.966796 3.906301 5.376711 2.511850 3.004326 6.339757 7.180402 1.467118 5.994325 4.058884 4.428669 0.000000 2.758027 3.311698 2.866225 1.783328 4.019187 4.746559 3.378783 1.551219 3.593721 4.694815 2.962501 3.193142 5.400144 6.249223 1.997316 5.113051 3.973926 4.411587 0.976529 0.000000 3.629027 2.835831 4.935244 3.670799 3.760442 2.914747 6.972532 6.374562 4.145874 0.966959 6.369987 5.714566 2.538101 3.015248 5.950903 1.513094 5.000403 4.933448 5.590428 4.856818 0.000000 2.902106 1.941013 4.117446 3.064677 3.319496 2.842721 6.027219 5.669482 3.184211 1.543651 5.437226 4.756586 2.825537 3.357465 5.072014 1.945570 4.048566 4.040849 4.849605 4.143131 0.972551 0.000000 2.026803 3.189721 2.614782 2.650137 0.966134 1.992702 5.934769 5.376045 4.687660 4.975642 5.958520 5.658064 2.993057 3.488715 5.484083 3.573905 5.534045 6.215796 5.134127 4.213948 4.565399 4.181922 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:-.4174,-.6753,-.5325;-.4616,.759,-.4857;.6747,-1.0741,-1.3154;-.2133,-1.1406,.804;-1.6847,-1.1301,-1.0704;-2.8699,-.6166,-.4504;3.9039,-.2725,-.7156;2.7314,-1.9137,1.8456;1.1001,1.632,-.8232;-2.3362,1.5324,2.2032;3.6029,.3059,.0033;2.9427,1.01,-.3935;-3.6826,-.1808,.0681;-4.3154,.1766,-.5752;3.1006,-.2781,.7108;-3.2812,.6075,.6022;1.9964,1.9959,-.9432;2.0161,2.8175,-.4338;2.3731,-1.0213,1.7455;1.4517,-1.135,1.4429;-2.4815,1.7087,1.2636;-1.6153,1.5843,.8392;-1.7283,-2.0918,-1.1513; 1.2210198 0.5001299 0.4703422 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= 2.89D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018099014467 -784.018099014 1 7.814114885234e+02 -3.215245661180e+03 9.649480266684e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT978S Wed Jun 28 13:15:17 2023 -24.66213 -24.65409 -24.64727 -19.19577 -19.19514 -19.15306 -19.15305 -19.15231 -19.13917 -6.86749 -1.21013 -1.16904 -1.16178 -1.09714 -1.09656 -1.04190 -1.03993 -1.03670 -1.02453 -0.59594 -0.59361 -0.59113 -0.58748 -0.58205 -0.56035 -0.55898 -0.55242 -0.53708 -0.50962 -0.50808 -0.45529 -0.44576 -0.43998 -0.43095 -0.42650 -0.41466 -0.40971 -0.40729 -0.40078 -0.39775 -0.38083 -0.37272 -0.35359 -0.35191 -0.35009 -0.33992 -0.01061 0.01059 0.01960 0.02823 0.05922 0.06812 0.07405 0.09315 0.10736 0.11720 0.12287 0.13162 0.13330 0.13962 0.14597 0.14942 0.15445 0.16298 0.16948 0.17295 0.18211 0.18481 0.19108 0.19791 0.20393 0.21071 0.21767 0.21975 0.22200 0.23111 0.23580 0.24128 0.25727 0.26609 0.26827 0.27394 0.27677 0.28936 0.29305 0.30326 0.31490 0.31512 0.32936 0.33296 0.33741 0.34692 0.36088 0.36888 0.37635 0.40333 0.41659 0.43354 0.44935 0.46855 0.47466 0.48392 0.48821 0.50054 0.50470 0.51570 0.52189 0.52318 0.53123 0.54291 0.55729 0.56598 0.59063 0.60252 0.63010 0.63449 0.64602 0.64889 0.68021 0.74932 0.88940 0.90285 0.92258 0.93359 0.93723 0.95119 0.96457 0.97561 0.98486 0.99177 1.00957 1.02263 1.04022 1.04445 1.05516 1.07335 1.08298 1.11027 1.11861 1.15123 1.17637 1.18535 1.20094 1.22246 1.25036 1.25648 1.29143 1.30327 1.31086 1.32165 1.33548 1.35061 1.37303 1.37888 1.39097 1.39413 1.41001 1.41869 1.43262 1.43707 1.44717 1.45856 1.46718 1.47652 1.48308 1.50165 1.53759 1.56307 1.58876 1.60958 1.62217 1.62667 1.64284 1.66381 1.68777 1.72008 1.74224 1.76235 1.79560 1.80707 1.84676 1.85865 1.91744 1.93997 1.94827 1.97529 1.99817 2.00830 2.01609 2.04472 2.05965 2.10480 2.14398 2.17242 2.20151 2.22730 2.25490 2.28706 2.33141 2.36821 2.38319 2.41391 2.49015 2.54368 2.57246 2.57380 2.60522 2.61272 2.65007 2.69369 2.69883 2.71812 2.74904 2.77702 2.79764 2.81646 3.10041 3.10399 3.12014 3.13210 3.14286 3.17974 3.19191 3.20207 3.21765 3.25276 3.25952 3.27119 3.28313 3.28777 3.29853 3.31459 3.47737 3.50328 3.51897 3.64947 3.68132 3.71745 3.77057 3.79692 3.80067 3.81022 3.81394 3.82544 3.83359 3.84354 3.84988 3.85603 3.86438 3.87302 3.89480 3.90706 3.91734 3.94087 3.96200 4.08474 4.21057 4.23030 4.35659 4.64129 4.65118 4.93870 4.95847 4.96300 5.01319 5.09199 5.10004 5.26024 5.31402 5.35314 5.37591 5.51726 5.59816 5.62084 5.63368 5.65489 5.65967 5.77662 5.79319 6.30160 6.32194 6.35596 6.42097 6.45863 6.50990 6.57423 6.63055 6.66285 14.53011 49.83298 49.84008 49.88032 49.88061 49.89916 49.93466 66.82033 66.83882 66.84490 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.930408 -0.465987 -0.390764 -0.436905 -0.771031 0.547514 0.357574 0.343089 0.360014 0.333559 -0.599030 0.550111 -0.584571 0.368943 0.558237 0.523894 -0.678945 0.341405 -0.679820 0.350654 -0.638679 0.346493 0.333837 1.00000 -0.3998 0.1263 2.0645 2.1067 -1.2808 -43.3615 -58.7181 -3.6749 2.3243 2.2143 33.1727 -8.9080 -24.2646 -3.6749 2.3243 2.2143 -29.5729 -5.9368 22.3830 29.8844 -23.0917 -29.0942 -17.6601 -1.2133 8.9133 -16.8268 -1009.5368 -417.6245 -401.8601 -145.2060 42.9276 68.9661 -7.7253 -45.5184 20.7220 -326.0394 -317.5823 -140.6818 -7.2760 57.4128 -46.9909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF20 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.018099 RMSD=3.866e-09 Dipole=-0.1053585,-0.4996284,0.6528531 Quadrupole=20.7659353,-9.3829205,-11.3830147,9.8293426,4.7177264,7.6588893 PG=C01 [X(B1F3H13O6)] 0 -0.121319785 -0.3292745644 -0.9105939012 0 -0.7825605909 0.647325413 -0.0919041786 0 0.9770442364 0.2707562866 -1.5416239652 0 0.3590492738 -1.3596677669 -0.0434288941 0 -1.0984876448 -0.8358035526 -1.8545151152 0 -2.3418619674 -1.2957034454 -1.3111655462 0 3.56795004 1.7563783028 0.0427479845 0 3.4118526624 -1.3640415825 0.9734637253 0 0.2146343252 2.0771637181 0.4336616327 0 -2.6115309024 -1.1033084795 2.1290373726 0 3.0966891752 1.631356839 0.881918569 0 2.169465662 2.1053747648 0.8140902088 0 -3.2243037045 -1.6058564072 -0.8168574275 0 -3.9933505385 -1.2242310091 -1.269616886 0 2.9503802656 0.6065096204 1.0307372017 0 -3.1697642628 -1.1986824158 0.1313484323 0 0.8519473365 2.757153703 0.7193705835 0 0.5477083577 3.0529257958 1.5881956629 0 2.6945211297 -0.8106817773 1.3109875465 0 1.8957860234 -1.0760168068 0.8157814598 0 -2.8851314327 -0.4870377236 1.4359549086 0 -2.0836931682 0.0109423884 1.2002266958 0 -0.7242786203 -1.4904776753 -2.4584886246 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:-.1213,-.3293,-.9106;-.7826,.6473,-.0919;.977,.2708,-1.5416;.359,-1.3597,-.0434;-1.0985,-.8358,-1.8545;-2.3419,-1.2957,-1.3112;3.568,1.7564,.0427;3.4119,-1.364,.9735;.2146,2.0772,.4337;-2.6115,-1.1033,2.129;3.0967,1.6314,.8819;2.1695,2.1054,.8141;-3.2243,-1.6059,-.8169;-3.9934,-1.2242,-1.2696;2.9504,.6065,1.0307;-3.1698,-1.1987,.1313;.8519,2.7572,.7194;.5477,3.0529,1.5882;2.6945,-.8107,1.311;1.8958,-1.076,.8158;-2.8851,-.487,1.436;-2.0837,.0109,1.2002;-.7243,-1.4905,-2.4585; 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/ CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 684.8781659120 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) -0.0214427157 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.435702 0.000000 1.401656 2.310779 0.000000 1.429839 2.309468 2.298867 0.000000 1.449971 2.325141 2.372806 2.383040 0.000000 2.454638 2.773694 3.677233 2.984321 1.432730 0.000000 4.343906 4.491667 3.380843 4.473725 5.665214 6.787795 0.000000 4.135665 4.772181 3.863486 3.217716 5.349735 6.191077 3.260003 0.000000 2.776839 1.820729 2.783187 3.472792 3.930066 4.577808 3.391230 4.728159 0.000000 4.004952 3.367853 5.314102 3.689129 4.269608 3.456115 7.121545 6.138769 4.580056 0.000000 4.172860 4.118887 3.495381 4.158986 5.583409 6.554017 0.970528 3.013324 2.950579 6.451161 0.000000 3.761615 3.414849 3.215133 4.002433 5.143102 6.036234 1.634786 3.688601 1.991705 5.906155 1.043569 0.000000 3.356629 3.400661 4.658142 3.674128 2.487732 1.057941 7.627467 6.877666 5.191794 3.050630 7.302078 6.747294 0.000000 3.990297 3.898577 5.197480 4.523855 2.978794 1.653557 8.232837 7.738733 5.613154 3.670817 7.940538 7.308106 0.970599 0.000000 3.752306 3.898312 3.259421 3.425592 5.176705 6.091859 1.636983 2.024675 3.162851 5.921537 1.045880 1.703925 6.814315 7.540467 0.000000 3.336844 3.025942 4.706815 3.536805 2.892321 1.666038 7.357787 6.637333 4.719821 2.076411 6.916713 6.315877 1.033373 1.625316 6.443895 0.000000 3.623544 2.789473 3.363022 4.215807 4.830986 5.545191 2.972548 4.858182 0.974774 5.374571 2.516487 1.472971 6.165361 6.579089 3.020867 5.671735 0.000000 4.258031 3.221687 4.209580 4.708373 5.448342 5.972143 3.631983 5.300077 1.547901 5.248579 3.002830 2.031548 6.458839 6.861660 3.473981 5.832511 0.966902 0.000000 3.618859 4.022933 3.500947 2.755042 4.940441 5.698779 2.993511 0.966796 3.906301 5.376711 2.511850 3.004326 6.339757 7.180402 1.467118 5.994325 4.058884 4.428669 0.000000 2.758027 3.311698 2.866225 1.783328 4.019187 4.746559 3.378783 1.551219 3.593721 4.694815 2.962501 3.193142 5.400144 6.249223 1.997316 5.113051 3.973926 4.411587 0.976529 0.000000 3.629027 2.835831 4.935244 3.670799 3.760442 2.914747 6.972532 6.374562 4.145874 0.966959 6.369987 5.714566 2.538101 3.015248 5.950903 1.513094 5.000403 4.933448 5.590428 4.856818 0.000000 2.902106 1.941013 4.117446 3.064677 3.319496 2.842721 6.027219 5.669482 3.184211 1.543651 5.437226 4.756586 2.825537 3.357465 5.072014 1.945570 4.048566 4.040849 4.849605 4.143131 0.972551 0.000000 2.026803 3.189721 2.614782 2.650137 0.966134 1.992702 5.934769 5.376045 4.687660 4.975642 5.958520 5.658064 2.993057 3.488715 5.484083 3.573905 5.534045 6.215796 5.134127 4.213948 4.565399 4.181922 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:-.4174,-.6753,-.5325;-.4616,.759,-.4857;.6747,-1.0741,-1.3154;-.2133,-1.1406,.804;-1.6847,-1.1301,-1.0704;-2.8699,-.6166,-.4504;3.9039,-.2725,-.7156;2.7314,-1.9137,1.8456;1.1001,1.632,-.8232;-2.3362,1.5324,2.2032;3.6029,.3059,.0033;2.9427,1.01,-.3935;-3.6826,-.1808,.0681;-4.3154,.1766,-.5752;3.1006,-.2781,.7108;-3.2812,.6075,.6022;1.9964,1.9959,-.9432;2.0161,2.8175,-.4338;2.3731,-1.0213,1.7455;1.4517,-1.135,1.4429;-2.4815,1.7087,1.2636;-1.6153,1.5843,.8392;-1.7283,-2.0918,-1.1513; 1.2210198 0.5001299 0.4703422 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.73D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023084093381 -784.056509301553 -0.033425208173 -784.056656250520 -0.000146948966 -784.056808020556 -0.000151770037 -784.056815505138 -0.000007484582 -784.056816290907 -0.000000785769 -784.056816309260 -0.000000018352 -784.056816316775 -0.000000007516 -784.056816316774 0.000000000002 -784.056816317 9 7.812975776008e+02 -3.215466783812e+03 9.652443429204e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT988.900S Wed Jun 28 13:17:22 2023 -24.66024 -24.65216 -24.64521 -19.19523 -19.19464 -19.15285 -19.15283 -19.15197 -19.13749 -6.85731 -1.20640 -1.16614 -1.15861 -1.09601 -1.09558 -1.04078 -1.03877 -1.03550 -1.02201 -0.59447 -0.59093 -0.58957 -0.58652 -0.58074 -0.55898 -0.55754 -0.55102 -0.53403 -0.50667 -0.50513 -0.45435 -0.44550 -0.43897 -0.43016 -0.42572 -0.41436 -0.40928 -0.40722 -0.40005 -0.39702 -0.37999 -0.37166 -0.35383 -0.35214 -0.35020 -0.33939 -0.01140 0.01026 0.01878 0.02716 0.05715 0.06656 0.07249 0.09129 0.10453 0.11468 0.11737 0.12858 0.13118 0.13753 0.14371 0.14693 0.15170 0.15856 0.16689 0.16960 0.17757 0.18053 0.18693 0.19100 0.19919 0.20432 0.21224 0.21490 0.21804 0.22256 0.23346 0.23543 0.24997 0.25333 0.26255 0.26873 0.27233 0.27967 0.28614 0.29405 0.30147 0.30500 0.30813 0.32474 0.32668 0.33633 0.34733 0.35281 0.37113 0.37974 0.39055 0.40706 0.41804 0.43081 0.43225 0.45062 0.45972 0.46941 0.47589 0.48136 0.49118 0.49808 0.49957 0.50484 0.51266 0.52302 0.53007 0.53849 0.54948 0.55349 0.57862 0.58658 0.60228 0.61128 0.62193 0.63425 0.64960 0.65364 0.66324 0.67030 0.68218 0.68636 0.70173 0.70914 0.73003 0.74505 0.77149 0.77901 0.78891 0.79744 0.80341 0.81698 0.82445 0.83026 0.84215 0.84869 0.85438 0.86812 0.89229 0.89929 0.90527 0.92250 0.93810 0.94288 0.95892 0.97225 0.97731 0.98817 1.00134 1.00566 1.01611 1.03019 1.03336 1.03834 1.04223 1.05613 1.07224 1.08741 1.09422 1.10252 1.10923 1.11652 1.12626 1.13420 1.14711 1.15348 1.16334 1.17210 1.18131 1.19370 1.21654 1.21766 1.22685 1.23734 1.25250 1.25786 1.26276 1.26693 1.27492 1.29007 1.29332 1.30336 1.31527 1.33370 1.35053 1.35615 1.36890 1.37537 1.38984 1.40520 1.41090 1.41967 1.42883 1.43982 1.44661 1.45769 1.48504 1.49726 1.50791 1.51225 1.53216 1.53919 1.54695 1.56598 1.57632 1.58628 1.60103 1.60722 1.61989 1.62431 1.62646 1.65221 1.65824 1.67526 1.69044 1.71122 1.73054 1.73208 1.74517 1.75644 1.79208 1.80123 1.80836 1.81514 1.85794 1.87080 1.89482 1.90723 1.92664 1.98055 1.99223 2.02462 2.06247 2.10225 2.15167 2.19444 2.22668 2.25608 2.27600 2.29708 2.32151 2.35258 2.35613 2.38756 2.51291 2.56551 2.59837 2.66602 2.66999 2.67703 2.69954 2.73884 2.74402 2.76411 2.77180 2.79668 2.80385 2.83403 2.84690 2.89939 2.91289 2.92317 2.98127 2.99884 3.02630 3.10516 3.14317 3.15327 3.17368 3.17717 3.20164 3.23231 3.24578 3.25750 3.27305 3.28455 3.31835 3.32239 3.33061 3.35233 3.36023 3.37590 3.38692 3.41699 3.42948 3.44115 3.45262 3.47861 3.48426 3.50618 3.52511 3.53139 3.54190 3.55585 3.60216 3.70306 3.71502 3.74390 3.76367 3.78861 3.81246 3.86897 3.88345 3.89992 4.00274 4.00795 4.01329 4.06409 4.09031 4.10205 4.10755 4.12683 4.14407 4.14982 4.15816 4.22963 4.27417 4.28300 4.28882 4.31256 4.32571 4.36072 4.36544 4.51465 4.52940 4.58642 4.61502 4.62552 4.64209 4.66267 4.67523 4.68572 4.68681 4.72941 4.74949 4.75492 4.78805 4.80436 4.81943 4.82716 4.85978 4.86413 4.87695 4.89908 4.92125 4.92940 4.94084 4.95402 4.96321 4.99030 5.03864 5.04458 5.06133 5.07773 5.08730 5.08959 5.10016 5.11267 5.12987 5.14935 5.15355 5.17396 5.19033 5.19364 5.20932 5.21608 5.25187 5.26792 5.27094 5.27528 5.29072 5.30009 5.31855 5.36230 5.38885 5.40141 5.42032 5.44207 5.45006 5.46854 5.47340 5.48735 5.51622 5.56611 5.57367 5.57796 5.60805 5.63073 5.64513 5.66312 5.68226 5.69397 5.71735 5.72267 5.73839 5.74204 5.75026 5.81421 5.82944 5.88153 5.90880 5.93604 6.13261 6.42814 6.44852 6.47388 6.52337 6.56581 6.61213 6.64418 6.64804 6.65700 6.66664 6.67198 6.68552 6.70191 6.71188 6.73036 6.77241 6.77671 6.79024 6.83057 6.85806 6.89159 6.92768 6.94179 6.97690 6.98957 7.00360 7.01434 7.02745 7.06665 7.07745 7.08422 7.10906 7.13630 7.16250 7.22207 7.32206 7.36696 7.37861 7.44711 7.46840 7.64994 8.04249 8.07495 14.35578 14.35653 14.37574 14.38087 14.38393 14.39135 14.39641 14.39892 14.40160 14.41607 14.41825 14.42079 14.43353 14.44622 14.45971 14.46248 14.46879 14.53390 14.65663 14.65836 14.66124 14.67682 14.78995 14.80921 14.91015 14.91459 14.96683 15.04121 15.04501 15.04952 16.02239 19.34062 19.34572 19.35180 19.36342 19.39752 19.40232 19.41000 19.43099 19.46363 19.50571 19.53757 19.54734 19.56842 19.62845 19.63560 49.94833 49.96132 50.01632 50.02920 50.04809 50.16065 66.97745 67.05541 67.06350 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 1.240073 -0.464758 -0.458897 -0.464294 -1.026872 0.702643 0.305281 0.310319 0.419086 0.297227 -0.693189 0.677789 -0.709307 0.321677 0.691837 0.649325 -0.756842 0.309581 -0.754433 0.411481 -0.695664 0.382287 0.305649 1.00000 -0.3756 0.2916 2.0903 2.1437 0.0063 -43.1201 -58.1063 -3.4803 2.1884 2.0629 33.7463 -9.3801 -24.3662 -3.4803 2.1884 2.0629 -28.5156 -4.9960 22.4070 28.9233 -21.2007 -27.4709 -16.6376 -0.8544 8.7202 -17.0118 -983.4954 -416.0410 -398.8297 -141.1019 41.1625 67.4077 -7.5617 -44.1861 19.8345 -321.4069 -313.4122 -140.1636 -7.4511 54.8515 -46.1367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF20 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0568163 RMSD=6.896e-09 Dipole=-0.1244233,-0.4555229,0.6988137 Quadrupole=20.9234151,-9.3009132,-11.622502,10.1746966,4.8946438,7.5943053 PG=C01 [X(B1F3H13O6)] 0 -0.121319785 -0.3292745644 -0.9105939012 0 -0.7825605909 0.647325413 -0.0919041786 0 0.9770442364 0.2707562866 -1.5416239652 0 0.3590492738 -1.3596677669 -0.0434288941 0 -1.0984876448 -0.8358035526 -1.8545151152 0 -2.3418619674 -1.2957034454 -1.3111655462 0 3.56795004 1.7563783028 0.0427479845 0 3.4118526624 -1.3640415825 0.9734637253 0 0.2146343252 2.0771637181 0.4336616327 0 -2.6115309024 -1.1033084795 2.1290373726 0 3.0966891752 1.631356839 0.881918569 0 2.169465662 2.1053747648 0.8140902088 0 -3.2243037045 -1.6058564072 -0.8168574275 0 -3.9933505385 -1.2242310091 -1.269616886 0 2.9503802656 0.6065096204 1.0307372017 0 -3.1697642628 -1.1986824158 0.1313484323 0 0.8519473365 2.757153703 0.7193705835 0 0.5477083577 3.0529257958 1.5881956629 0 2.6945211297 -0.8106817773 1.3109875465 0 1.8957860234 -1.0760168068 0.8157814598 0 -2.8851314327 -0.4870377236 1.4359549086 0 -2.0836931682 0.0109423884 1.2002266958 0 -0.7242786203 -1.4904776753 -2.4584886246