Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF13 gas 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 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:.1084,-.6272,.554;-.7576,-1.1556,-.3835;.2867,.748,.2999;-.3339,-.8348,1.8439;1.4755,-1.2531,.4227;-1.1302,1.5984,.5037;1.9796,-1.2988,-.5755;4.8694,.6724,-2.6359;-2.0985,.0032,3.0082;-4.2245,.5371,-1.2789;2.5906,-1.3396,-1.6973;2.0264,-1.55,-2.4481;-2.0846,1.8072,.6593;-2.3499,1.4154,1.5821;3.1257,-.5268,-1.9249;-2.6254,1.3445,-.0885;-2.7002,.7365,2.8334;-2.7751,1.2493,3.6439;3.9616,.7713,-2.3372;3.9288,1.5765,-1.8148;-3.2689,.591,-1.1876;-2.909,-.2931,-1.3155;1.6008,-2.0623,.9335; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141283/Gau-9134.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141283/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3814 1.4097 1.3794 1.5092 1.665 1.1192 0.9651 0.9893 1.278 0.9607 0.9645 0.9614 0.9625 0.9994 1.0371 1.0323 1.4661 1.5981 1.4799 0.9619 0.9604 0.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.2726 112.0887 110.5008 110.8518 105.9238 108.0198 111.6272 120.1632 114.7904 112.2925 161.4438 114.2931 115.4603 108.3029 107.8794 107.2771 109.9546 110.9564 107.528 119.3906 119.389 106.7282 121.516 122.0921 107.8968 113.8016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 10 1 3 1 10 1 3 1 -1 -1 -1 -1 -2 -2 -2 -2 181.5609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.5929 180.5228 173.9344 178.9278 183.1945 181.8688 181.6733 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 64.5767 -59.4426 -176.3731 50.5566 -88.1804 -67.6803 153.5827 173.4997 34.7627 -6.6542 -40.4995 86.4143 99.9774 -133.1088 58.7101 -59.7062 130.8051 -7.0802 -99.9553 122.1593 -23.9555 102.112 90.9948 -142.9377 175.0688 42.8988 59.6485 -72.5215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 661.5469107335 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.92D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 37 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00074 0.00164 0.00179 0.00210 0.00263 0.00400 0.00518 0.00753 0.01022 0.01290 0.01477 0.01713 0.02056 0.02567 0.03016 0.03191 0.03812 0.03898 0.04132 0.04398 0.05012 0.05564 0.06193 0.08200 0.09641 0.09915 0.10480 0.11112 0.11353 0.12140 0.12791 0.13417 0.13785 0.14979 0.15511 0.15672 0.15937 0.16270 0.16456 0.16673 0.17383 0.20443 0.24977 0.28310 0.30305 0.34941 0.39767 0.41159 0.42589 0.45119 0.47558 0.47799 0.49733 0.54404 0.54736 0.55004 0.55155 0.55246 0.55358 0.55484 0.56579 0.78576 -4.16456825e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63988 2.65355 2.63200 2.86379 3.34078 2.03637 1.82499 1.85898 2.56955 1.82062 1.83156 1.81928 1.81953 1.87113 1.95221 1.94962 2.81040 3.14388 2.82232 1.82037 1.82001 1.83261 1.91585 1.95144 1.90582 1.94368 1.87807 1.86659 2.06312 2.08058 1.99079 1.95924 2.60661 2.09161 2.12430 1.90570 1.85974 1.84666 1.90480 1.96321 1.90729 2.22543 2.17613 1.86846 2.23761 2.25713 1.91428 1.98655 3.17841 2.97172 3.17504 2.93760 3.15912 3.19527 3.11247 3.19260 1.17958 -0.99108 -3.03147 0.64857 -1.73309 -1.43000 2.47153 2.76311 0.38145 -0.05357 -0.52747 1.98859 1.86789 -1.89924 1.05248 -0.97347 2.01471 -1.06986 -1.68647 1.51214 -0.53141 1.90756 1.40437 -2.43984 -3.02124 0.70515 1.32034 -1.23646 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00005 -0.00000 -0.00002 -0.00020 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00006 0.00001 0.00012 0.00014 -0.00008 -0.00000 -0.00000 -0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00001 -0.00000 0.00007 0.00000 -0.00003 0.00003 -0.00006 -0.00001 -0.00006 -0.00006 0.00004 0.00002 0.00007 0.00004 -0.00001 0.00011 -0.00011 -0.00002 0.00009 0.00002 0.00001 0.00010 0.00004 -0.00004 0.00006 -0.00002 -0.00001 -0.00004 0.00020 -0.00001 0.00031 0.00029 0.00031 -0.00058 -0.00059 -0.00057 -0.00058 -0.00054 -0.00055 -0.00057 0.00052 0.00029 0.00051 0.00028 0.00047 0.00037 0.00010 0.00110 -0.00015 0.00085 -0.00010 0.00010 -0.00004 0.00016 0.00034 0.00005 0.00027 -0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00005 -0.00005 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00010 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00009 -0.00003 0.00004 0.00003 0.00000 0.00001 0.00003 -0.00003 0.00002 0.00005 0.00006 0.00003 -0.00018 -0.00017 -0.00017 -0.00016 -0.00018 -0.00017 -0.00004 -0.00016 -0.00034 -0.00016 -0.00034 0.00001 0.00004 -0.00014 -0.00000 -0.00031 -0.00017 0.00005 -0.00002 0.00005 -0.00001 -0.00026 -0.00007 -0.00025 -0.00007 -0.00002 0.00005 -0.00000 -0.00004 -0.00021 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00004 0.00001 0.00007 0.00009 -0.00009 -0.00000 0.00000 -0.00000 -0.00003 0.00004 -0.00002 -0.00004 0.00003 0.00002 0.00008 -0.00005 0.00000 0.00004 -0.00006 -0.00011 -0.00005 -0.00007 0.00004 0.00003 0.00004 0.00000 -0.00002 0.00011 -0.00011 -0.00001 0.00007 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00010 -0.00001 0.00000 -0.00001 0.00017 0.00001 0.00036 0.00035 0.00034 -0.00076 -0.00077 -0.00073 -0.00074 -0.00071 -0.00072 -0.00061 0.00036 -0.00005 0.00035 -0.00006 0.00048 0.00040 -0.00004 0.00109 -0.00046 0.00068 -0.00005 0.00008 0.00001 0.00015 0.00009 -0.00002 0.00002 -0.00009 2.63986 2.65360 2.63199 2.86375 3.34058 2.03638 1.82499 1.85900 2.56955 1.82062 1.83155 1.81928 1.81953 1.87113 1.95217 1.94963 2.81047 3.14397 2.82224 1.82037 1.82002 1.83261 1.91583 1.95148 1.90580 1.94364 1.87810 1.86660 2.06320 2.08053 1.99079 1.95928 2.60655 2.09151 2.12425 1.90563 1.85978 1.84669 1.90484 1.96321 1.90728 2.22554 2.17602 1.86846 2.23769 2.25719 1.91427 1.98655 3.17842 2.97172 3.17514 2.93758 3.15912 3.19526 3.11264 3.19261 1.17993 -0.99073 -3.03113 0.64781 -1.73386 -1.43074 2.47078 2.76239 0.38073 -0.05418 -0.52710 1.98853 1.86825 -1.89930 1.05296 -0.97307 2.01467 -1.06877 -1.68694 1.51281 -0.53146 1.90765 1.40438 -2.43969 -3.02115 0.70513 1.32036 -1.23655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001727 0.000647 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.035217e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.397 1.4042 1.3928 1.5155 1.7679 1.0776 0.9657 0.9837 1.3597 0.9634 0.9692 0.9627 0.9629 0.9902 1.0331 1.0317 1.4872 1.6637 1.4935 0.9633 0.9631 0.9698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.7702 111.8096 109.1952 111.3647 107.6055 106.9475 118.2078 119.2083 114.0636 112.2563 149.3477 119.8405 121.7132 109.1884 106.5552 105.8059 109.1372 112.4835 109.2799 127.5077 124.683 107.0551 128.2058 129.3239 109.6799 113.8209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 10 1 3 1 10 1 3 -1 -1 -1 -1 -2 -2 -2 182.1095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.267 181.9164 168.3118 181.0042 183.0753 178.3315 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 67.5847 -56.7849 -173.6903 37.1603 -99.2987 -81.933 141.608 158.3145 21.8555 -3.0692 -30.2217 113.9377 107.0223 -108.8183 60.3024 -55.7758 115.4345 -61.2987 -96.6279 86.639 -30.4476 109.2954 80.4645 -139.7926 -173.1041 40.4023 75.6498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0196768794 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:.1084,-.6272,.554;-.7576,-1.1556,-.3835;.2867,.748,.2999;-.3339,-.8348,1.8439;1.4755,-1.2531,.4227;-1.1302,1.5984,.5037;1.9796,-1.2988,-.5755;4.8694,.6723,-2.6359;-2.0985,.0032,3.0082;-4.2245,.5371,-1.2789;2.5906,-1.3396,-1.6973;2.0264,-1.55,-2.4481;-2.0846,1.8071,.6593;-2.3499,1.4154,1.5821;3.1257,-.5268,-1.9249;-2.6254,1.3445,-.0885;-2.7002,.7365,2.8334;-2.7751,1.2493,3.6439;3.9616,.7713,-2.3372;3.9288,1.5765,-1.8148;-3.2689,.591,-1.1876;-2.909,-.2931,-1.3155;1.6008,-2.0622,.9335; 0.000000 1.381387 0.000000 1.409747 2.276215 0.000000 1.379379 2.289974 2.296612 0.000000 1.509232 2.376197 2.330803 2.338475 0.000000 2.547478 2.917213 1.664957 2.889749 3.863500 0.000000 2.286481 2.747676 2.796689 3.379493 1.119238 4.385039 0.000000 5.876301 6.330727 5.442982 7.029537 4.957942 6.834437 4.059740 0.000000 3.360233 3.826799 3.684952 2.274164 4.586543 3.123262 5.582924 8.991983 0.000000 4.846568 3.960533 4.784092 5.174083 6.212064 3.725443 6.508109 9.195577 4.814965 0.000000 3.425937 3.601490 3.695249 4.620349 2.396975 5.226872 1.278049 3.181450 6.777371 7.081149 0.000000 3.680040 3.488401 3.982299 4.950128 2.938239 5.346882 1.889929 3.613385 7.014163 6.693019 0.962453 0.000000 3.278132 3.409653 2.621754 3.383547 4.700498 0.989257 5.261977 7.778379 2.961773 3.154173 6.108383 6.150261 0.000000 3.357475 3.606807 3.006831 3.032582 4.806097 1.638338 5.546760 8.394171 2.022704 3.531438 6.538600 6.647422 1.037092 0.000000 3.906250 4.225120 3.825542 5.125172 2.960064 5.341048 1.931404 2.232458 7.204772 7.454846 0.999382 1.590348 6.266714 6.786269 0.000000 3.431355 3.134653 2.997785 3.706073 4.881186 1.628140 5.331965 7.944360 3.415608 2.150856 6.082711 5.965314 1.032293 1.694673 6.320541 0.000000 3.865744 4.207401 3.916699 3.007956 5.215971 2.938623 6.137078 9.339008 0.964529 4.390250 7.268463 7.447376 2.500498 1.466111 7.627507 2.985469 0.000000 4.624158 5.106163 4.561534 3.680035 5.891057 3.562015 6.848519 9.909900 1.553869 5.180858 8.001284 8.246311 3.113820 2.111649 8.305673 3.736557 0.961940 0.000000 5.016194 5.459093 4.523318 6.205903 4.230446 5.889100 3.364155 0.960739 8.117230 8.257596 2.597156 3.024231 6.827021 7.457324 1.598104 6.983859 8.433122 9.021367 0.000000 5.006233 5.610307 4.292245 6.113168 4.362535 5.564982 3.688138 1.541597 7.878138 8.236746 3.210622 3.714184 6.506486 7.140505 2.254081 6.781683 8.139746 8.651326 0.960389 0.000000 3.990437 3.162840 3.857377 4.453953 5.338815 2.906821 5.611812 8.266572 4.395463 0.961448 6.190397 5.849181 2.508500 3.032440 6.533321 1.479857 4.063653 4.901026 7.323600 7.291896 0.000000 3.565344 2.498178 3.729041 4.111800 4.813186 3.170421 5.045524 7.948549 4.408969 1.555955 5.611327 5.217369 2.998403 3.409976 6.069935 2.065878 4.279860 5.195370 7.027315 7.106388 0.963078 0.000000 2.104882 2.849315 3.166353 2.465423 0.965056 4.587244 1.733058 5.558998 4.717552 6.751643 2.902239 3.446534 5.350610 5.303088 3.585144 5.523677 5.471866 6.120484 4.929557 5.119876 5.937379 5.340968 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:.044,-.7422,-.3214;-.2096,.1064,-1.3815;.0925,.0062,.8723;-.8913,-1.752,-.23;1.4049,-1.3781,-.4671;-1.3811,.6968,1.2241;2.3041,-.7424,-.6671;5.4507,.8298,1.3599;-3.1005,-1.745,.3096;-3.1255,2.7859,-1.3198;3.3521,-.0389,-.8678;3.2283,.6886,-1.4857;-2.3231,.9882,1.1446;-2.908,.1423,1.0115;3.7931,.3192,-.0456;-2.3869,1.5953,.3121;-3.6689,-1.0724,.7032;-4.1821,-1.4969,1.3973;4.503,.9383,1.2454;4.109,.866,2.1182;-2.3359,2.4032,-.9267;-1.8194,2.0002,-1.6326;1.416,-2.1982,-.9755; 1.2093602 0.4104047 0.3772204 -24.79002 -24.77850 -24.77444 -19.33367 -19.30753 -19.30401 -19.30396 -19.29736 -19.28908 -7.00031 -1.34504 -1.30126 -1.29363 -1.24123 -1.21227 -1.19615 -1.18992 -1.18649 -1.17268 -0.74709 -0.74258 -0.73770 -0.72578 -0.71440 -0.71368 -0.71296 -0.69959 -0.67117 -0.64495 -0.63892 -0.60443 -0.59085 -0.56620 -0.56062 -0.55837 -0.55489 -0.54247 -0.53264 -0.52927 -0.52118 -0.50453 -0.50062 -0.49762 -0.49637 -0.49036 -0.48218 -0.13781 -0.12512 -0.10861 -0.10165 -0.07779 -0.06717 -0.04816 -0.03511 -0.03002 -0.02056 -0.01079 -0.00433 0.00248 0.00832 0.01463 0.01981 0.02780 0.03564 0.03689 0.04272 0.04960 0.05941 0.06197 0.06747 0.07088 0.07834 0.08784 0.09496 0.09627 0.10556 0.10950 0.12446 0.12638 0.13534 0.14330 0.14872 0.15513 0.15636 0.15853 0.16704 0.18444 0.18837 0.19525 0.20254 0.20804 0.21212 0.23182 0.24249 0.25012 0.25610 0.27003 0.29803 0.31228 0.33245 0.34330 0.35024 0.35981 0.36498 0.37464 0.38116 0.38841 0.39694 0.40679 0.41761 0.42544 0.43672 0.44455 0.45074 0.46737 0.47962 0.48180 0.49285 0.51925 0.62480 0.76770 0.77842 0.78790 0.80016 0.80497 0.80750 0.81768 0.82596 0.84520 0.85768 0.86207 0.86939 0.88542 0.89052 0.89479 0.89935 0.91258 0.92235 0.95767 1.03248 1.06411 1.07515 1.09992 1.10926 1.11767 1.11926 1.14140 1.15929 1.16446 1.17952 1.21645 1.22177 1.22445 1.24202 1.24985 1.26683 1.27324 1.28441 1.30477 1.30955 1.32314 1.33357 1.33764 1.35460 1.35798 1.37722 1.39837 1.42984 1.44123 1.45068 1.45436 1.46452 1.48961 1.50333 1.52366 1.53952 1.57350 1.57865 1.69556 1.70472 1.70726 1.73738 1.77639 1.78412 1.83178 1.83590 1.84379 1.87058 1.89855 1.92775 1.93029 1.96062 1.96387 1.97886 2.06143 2.07737 2.08783 2.11162 2.14414 2.16975 2.18930 2.24573 2.26585 2.28481 2.31594 2.34812 2.36901 2.43709 2.44298 2.47221 2.50024 2.55455 2.58276 2.59822 2.67339 2.70917 2.95335 2.96449 2.99355 2.99685 3.00708 3.01203 3.03449 3.06715 3.10369 3.11146 3.12424 3.13345 3.15176 3.16081 3.17698 3.19550 3.32572 3.44075 3.51371 3.53606 3.53855 3.54349 3.63599 3.64180 3.66032 3.66441 3.67084 3.67696 3.69704 3.69935 3.71925 3.72396 3.72552 3.73644 3.74384 3.77376 3.79227 3.84591 3.85479 3.96371 4.12441 4.14497 4.26331 4.51544 4.52977 4.78767 4.79494 4.79574 4.83139 4.89291 4.95169 5.13279 5.14146 5.21194 5.22926 5.35687 5.46571 5.46820 5.47531 5.54662 5.56765 5.67772 5.80713 6.16111 6.17459 6.25897 6.27287 6.31373 6.34824 6.41875 6.45880 6.48583 14.42494 49.69185 49.70582 49.72467 49.74211 49.74644 49.77576 66.69532 66.70370 66.71693 1-A. 0.8048 0.9884 0.6880 1.4484 14.2772 -43.6952 -43.9850 1.4200 5.0507 -5.7966 38.7449 -19.2275 -19.5173 1.4200 5.0507 -5.7966 92.8343 -8.5163 7.9146 -36.8969 27.1219 69.3514 14.4160 11.4816 -20.3614 39.5983 -833.5676 -510.2299 -295.0608 185.9993 229.6874 -62.6633 -33.3355 62.2467 -21.9824 -309.6036 -209.5275 -108.8611 -88.9327 10.7702 23.6102 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:-.0486,-.3692,.5109;-.7847,-.8828,-.5596;-.0159,1.0326,.4357;-.5494,-.7999,1.7371;1.3798,-.8667,.4177;-1.525,1.9184,.6876;1.841,-.9628,-.5515;5.4475,-.0255,-2.5985;-1.9813,-.1339,2.9389;-4.055,.1387,-1.3935;2.4626,-1.114,-1.7513;1.9456,-1.3266,-2.5353;-2.495,1.9085,.8505;-2.6378,1.4165,1.7476;3.2336,-.5504,-2.0128;-2.9024,1.3458,.0877;-2.702,.5141,2.928;-2.933,.7482,3.8334;4.5697,.3411,-2.446;4.6399,1.2957,-2.5526;-3.2029,.4125,-1.0389;-2.5638,-.3113,-1.129;1.5727,-1.6196,.9908; 0.000000 1.396966 0.000000 1.404198 2.291356 0.000000 1.392793 2.310221 2.310112 0.000000 1.515450 2.374913 2.357038 2.338159 0.000000 2.728347 3.154391 1.767867 3.072922 4.033265 0.000000 2.247583 2.626864 2.898969 3.313296 1.077602 4.600650 0.000000 6.324091 6.613029 6.338349 7.440418 5.133353 7.949363 4.251574 0.000000 3.112213 3.772600 3.389669 1.984545 4.265040 3.080410 5.242120 9.266177 0.000000 4.464946 3.526168 4.523201 4.792851 5.816195 3.728203 6.056776 9.580007 4.810915 0.000000 3.461046 3.466769 3.941334 4.619506 2.436858 5.571779 1.359746 3.288210 6.535098 6.646535 0.000000 3.764751 3.399280 4.270879 4.975561 3.041707 5.741282 2.019631 3.736302 6.841856 6.281595 0.962851 0.000000 3.359730 3.564371 2.661825 3.450643 4.785703 0.983732 5.386138 8.872440 2.965872 3.255968 6.362656 6.453628 0.000000 3.379564 3.747485 2.956806 3.045284 4.808538 1.616817 5.568262 9.291913 2.062425 3.675350 6.682796 6.846578 1.033065 0.000000 4.144258 4.285853 4.365799 5.332429 3.073080 6.002576 2.060293 2.349497 7.203341 7.347214 0.990159 1.591917 6.860167 7.244450 0.000000 3.356211 3.141705 2.924195 3.586290 4.831249 1.607794 5.313889 8.877886 3.341776 2.231531 6.181907 6.125801 1.031694 1.682386 6.757056 0.000000 3.696360 4.217924 3.700828 2.789045 4.986932 2.894400 5.909897 9.861477 0.969219 4.543925 7.156849 7.405208 2.510607 1.487199 7.795924 2.966386 0.000000 4.539510 5.155004 4.487212 3.531693 5.733681 3.639854 6.704142 10.592492 1.576034 5.380685 7.985598 8.286548 3.230424 2.210035 8.596008 3.793242 0.963299 0.000000 5.529656 5.807399 5.459872 6.708625 4.453678 7.032232 3.568672 0.963430 8.493477 8.691036 2.653296 3.110453 7.952021 8.407780 1.663671 7.953696 9.043713 9.792228 0.000000 5.842861 6.176045 5.538514 7.051356 4.911899 6.992240 4.115713 1.549214 8.720122 8.847748 3.345076 3.759752 7.928663 8.454018 2.382727 7.991189 9.195211 9.921149 0.963110 0.000000 3.600313 2.784834 3.565914 4.027093 4.975830 2.839694 5.250657 8.800775 4.196911 0.962722 5.910647 5.636598 2.511732 3.015300 6.580561 1.493510 3.999705 4.891346 7.899259 8.036172 0.000000 3.003104 1.953482 3.278121 3.537107 4.272296 3.057895 4.489979 8.150007 4.113224 1.579912 5.128021 4.831553 2.974971 3.356400 5.869246 2.083499 4.142392 5.087659 7.283367 7.516802 0.969776 0.000000 2.103037 2.916175 3.141082 2.394179 0.965743 4.712269 1.697707 5.517114 4.316662 6.359880 2.926933 3.557910 5.386432 5.245812 3.594923 5.443899 5.155464 5.829946 4.963722 5.519301 5.572780 4.828676 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:-.0732,-.5233,-.3042;-.1492,.5941,-1.1392;-.212,-.1254,1.0353;-1.0155,-1.4902,-.6465;1.2918,-1.1645,-.4528;-1.7769,.5069,1.5614;2.1567,-.5355,-.5849;6.1232,-.0311,.8602;-2.9196,-1.774,-.1649;-2.7739,2.9479,-1.0744;3.2765,.214,-.7672;3.2166,1.0634,-1.2167;-2.6997,.7695,1.3445;-3.1678,-.0754,.9782;3.9908,.2576,-.0828;-2.623,1.468,.5891;-3.6389,-1.3019,.2814;-4.2928,-1.9379,.5911;5.2317,.2948,1.0247;5.2046,.594,1.9398;-2.2313,2.3479,-.5525;-1.526,1.9795,-1.1068;1.3046,-1.9319,-1.039; 1.4003167 0.3735455 0.3487859 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.83D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 3.16636567e-01 3.88859421e-01 2.70670340e-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 0.005150218 -0.002573004 0.000360755 -0.005642769 -0.001751321 -0.005570079 0.000770860 0.007126639 -0.001574067 -0.004303948 -0.000585075 0.006998756 0.001634487 -0.002026190 0.000691199 0.000258771 0.000726973 -0.000110239 -0.002061601 0.000620843 0.002751243 0.003514459 -0.000030930 -0.001711439 0.003179347 -0.003768109 0.000236083 -0.003047156 0.000149491 -0.001335048 0.001205994 0.000386583 -0.001999563 -0.000777628 -0.001018644 -0.002036933 0.000239269 -0.000214725 -0.000321203 0.000254459 0.000887881 -0.001944557 -0.000216954 -0.000963227 -0.000223944 0.001078743 0.001280959 0.001639191 -0.000250340 0.000869940 -0.001196072 -0.001297051 0.001108751 0.002903203 -0.001434210 -0.001675414 0.000058203 -0.000326778 0.003585594 0.001418023 0.000564223 0.001084845 0.000495499 0.002318785 -0.003774583 -0.000527852 -0.000811178 0.000552721 0.000998840 0.007126639 0.002320381 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902069145381 -783.902069359612 -0.000000214231 -783.902069359237 0.000000000375 -783.902069362822 -0.000000003585 -783.902069362841 -0.000000000019 -783.902069363 5 7.815341571145e+02 -3.167124706209e+03 9.414832692132e+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) PT10309.300S Wed Jun 28 09:37:11 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.009708 -0.391106 -0.417963 -0.417228 -0.765401 0.359274 0.611079 0.315823 0.331715 0.322387 -0.677423 0.306853 -0.616018 0.499987 0.487123 0.527779 -0.581613 0.323653 -0.601474 0.309255 -0.585754 0.318829 0.330514 1.00000 -24.79362 -24.79165 -24.78835 -19.34123 -19.32509 -19.29528 -19.29259 -19.28886 -19.27958 -7.01558 -1.35175 -1.30853 -1.30482 -1.24742 -1.22186 -1.18402 -1.17949 -1.17896 -1.16387 -0.75207 -0.74909 -0.74457 -0.73378 -0.70860 -0.70776 -0.70625 -0.68958 -0.67915 -0.65432 -0.64592 -0.60330 -0.59128 -0.56888 -0.56268 -0.55949 -0.55398 -0.54634 -0.53924 -0.53352 -0.52723 -0.51547 -0.50834 -0.49004 -0.48810 -0.48638 -0.47127 -0.13576 -0.12083 -0.10516 -0.09789 -0.07461 -0.07234 -0.04044 -0.03405 -0.02993 -0.01652 -0.00523 -0.00204 0.00499 0.01184 0.01430 0.01956 0.02767 0.03683 0.03952 0.04425 0.05198 0.05839 0.06449 0.06693 0.07477 0.07739 0.08145 0.09098 0.09346 0.10629 0.11445 0.11761 0.12196 0.12636 0.13414 0.14705 0.14967 0.15638 0.15895 0.16436 0.17837 0.18102 0.19193 0.20128 0.20683 0.22709 0.22834 0.23638 0.24341 0.25699 0.28798 0.30137 0.33372 0.33627 0.34558 0.35581 0.36742 0.36814 0.37528 0.37869 0.38987 0.39726 0.41072 0.41873 0.42133 0.43117 0.44589 0.46338 0.46602 0.48124 0.48788 0.50509 0.52431 0.62710 0.75639 0.76875 0.78801 0.79258 0.80893 0.81826 0.83318 0.84281 0.84485 0.86069 0.87048 0.87491 0.88330 0.88925 0.90132 0.90749 0.91320 0.92805 0.95575 1.00939 1.06297 1.08603 1.11385 1.11813 1.12659 1.12921 1.14086 1.15796 1.18077 1.19592 1.20029 1.22730 1.23405 1.25224 1.25835 1.26713 1.27267 1.28397 1.29105 1.30284 1.30544 1.31769 1.33037 1.34360 1.35741 1.36517 1.38048 1.38959 1.39809 1.42784 1.44720 1.47305 1.48332 1.49469 1.54535 1.56098 1.57749 1.60394 1.67292 1.71168 1.71867 1.73047 1.78601 1.79732 1.83991 1.85088 1.86112 1.87988 1.89974 1.92249 1.93546 1.95976 2.00598 2.02950 2.08358 2.09294 2.10278 2.12457 2.13606 2.18538 2.20442 2.21379 2.24854 2.26573 2.32038 2.33538 2.34885 2.42696 2.46034 2.50903 2.51741 2.54550 2.58723 2.59329 2.67819 2.70100 2.92218 2.97558 2.97957 2.98459 2.99042 2.99357 3.01227 3.03584 3.07444 3.08272 3.09543 3.11769 3.13537 3.16465 3.18979 3.20212 3.31180 3.43986 3.54347 3.55917 3.56365 3.57706 3.61050 3.62989 3.64995 3.65585 3.65856 3.67194 3.68172 3.69306 3.70099 3.71809 3.72709 3.75130 3.75323 3.76004 3.76681 3.82642 3.84058 3.95070 4.10121 4.11876 4.23896 4.50161 4.52136 4.78848 4.79242 4.79707 4.81931 4.87901 4.94943 5.12726 5.14167 5.20808 5.21787 5.33480 5.47822 5.48102 5.48968 5.51843 5.54050 5.63604 5.74147 6.15851 6.16263 6.24142 6.25837 6.32582 6.34650 6.41858 6.47085 6.48530 14.39498 49.70006 49.70625 49.73479 49.73985 49.74463 49.77939 66.68213 66.69332 66.70258 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 1.035608 -0.409107 -0.374893 -0.454699 -0.757480 0.336849 0.620918 0.314474 0.336248 0.337833 -0.727981 0.311145 -0.500523 0.482948 0.503351 0.484424 -0.614320 0.338553 -0.627326 0.316344 -0.627758 0.329026 0.346365 1.00000 8.86287408e-01 1.46512346e-01 6.51090645e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2527 0.3724 0.1655 2.2893 23.1610 -39.5734 -50.4310 3.2128 5.9259 -3.5402 45.4422 -17.2923 -28.1499 3.2128 5.9259 -3.5402 194.0757 2.6910 7.0035 -42.3855 -5.5267 69.4821 22.8526 10.0621 -22.5362 26.3416 -382.4178 -387.8757 -275.9329 162.0270 341.1062 -28.5531 -43.9659 66.9065 -3.6234 -318.7846 -327.7985 -102.0205 -53.2031 14.4178 13.5906 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9020694 9.22E-9 4.581E-6 23.0348975,-21.9318387,-1.1030588,-2.6354694,-19.675043,1.9858221 C01 [X(B1F3H13O6)] 0.7298224 -0.0292658 -0.526985 0.000006217 -0.000002649 0.000004380 0.000000843 0.000000093 -0.000004742 -0.000006198 0.000006071 -0.000001685 -0.000001716 0.000000639 -0.000003132 -0.000002383 -0.000003663 0.000000037 0.000006508 -0.000006558 0.000007111 -0.000013732 -0.000001473 0.000004576 -0.000000084 -0.000002962 0.000000628 0.000000800 -0.000000113 -0.000001438 0.000002061 -0.000003184 -0.000004216 0.000011574 -0.000003142 -0.000003120 -0.000006273 0.000001516 0.000000057 0.000004499 0.000008877 -0.000004826 -0.000000093 -0.000004978 0.000005339 0.000002246 0.000002506 -0.000004441 0.000004435 -0.000005689 0.000000721 -0.000002355 0.000002717 -0.000001242 0.000001030 -0.000002689 0.000001383 -0.000001599 0.000000176 -0.000000478 0.000000204 -0.000000074 0.000000678 -0.000011427 0.000014533 0.000004073 0.000003172 -0.000000238 0.000001166 0.000002271 0.000000284 -0.000000830 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:-.0486,-.3692,.5109;-.7847,-.8828,-.5596;-.0159,1.0326,.4357;-.5494,-.7999,1.7371;1.3798,-.8667,.4177;-1.525,1.9184,.6876;1.841,-.9628,-.5515;5.4475,-.0255,-2.5985;-1.9813,-.1339,2.9389;-4.055,.1387,-1.3935;2.4626,-1.114,-1.7513;1.9456,-1.3266,-2.5353;-2.495,1.9085,.8505;-2.6378,1.4165,1.7476;3.2336,-.5504,-2.0128;-2.9024,1.3458,.0877;-2.702,.5141,2.928;-2.933,.7482,3.8334;4.5697,.3411,-2.446;4.6399,1.2957,-2.5526;-3.2029,.4125,-1.0389;-2.5638,-.3113,-1.129;1.5727,-1.6196,.9908; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF13 gas 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:-.0486,-.3692,.5109;-.7847,-.8828,-.5596;-.0159,1.0326,.4357;-.5494,-.7999,1.7371;1.3798,-.8667,.4177;-1.525,1.9184,.6876;1.841,-.9628,-.5515;5.4475,-.0255,-2.5985;-1.9813,-.1339,2.9389;-4.055,.1387,-1.3935;2.4626,-1.114,-1.7513;1.9456,-1.3266,-2.5353;-2.495,1.9085,.8505;-2.6378,1.4165,1.7476;3.2336,-.5504,-2.0128;-2.9024,1.3458,.0877;-2.702,.5141,2.928;-2.933,.7482,3.8334;4.5697,.3411,-2.446;4.6399,1.2957,-2.5526;-3.2029,.4125,-1.0389;-2.5638,-.3113,-1.129;1.5727,-1.6196,.9908; Optimization basicity/ CONF13 gas 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/gas/CONF13/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.397 1.4042 1.3928 1.5155 1.7679 1.0776 0.9657 0.9837 1.3597 0.9634 0.9692 0.9627 0.9629 0.9902 1.0331 1.0317 1.4872 1.6637 1.4935 0.9633 0.9631 0.9698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.7702 111.8096 109.1952 111.3647 107.6055 106.9475 118.2078 119.2083 114.0636 112.2563 149.3477 119.8405 121.7132 109.1884 106.5552 105.8059 109.1372 112.4835 109.2799 127.5077 124.683 107.0551 128.2058 129.3239 109.6799 113.8209 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 10 1 3 1 10 1 3 1 -1 -1 -1 -1 -2 -2 -2 -2 182.1095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.267 181.9164 168.3118 181.0042 183.0753 178.3315 182.9225 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 67.5847 -56.7849 -173.6903 37.1603 -99.2987 -81.933 141.608 158.3145 21.8555 -3.0692 -30.2217 113.9377 107.0223 -108.8183 60.3024 -55.7758 115.4345 -61.2987 -96.6279 86.639 -30.4476 109.2954 80.4645 -139.7926 -173.1041 40.4023 75.6498 -70.8438 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00045 0.00084 0.00089 0.00096 0.00124 0.00163 0.00202 0.00331 0.00417 0.00493 0.00993 0.01125 0.01209 0.01501 0.01729 0.01975 0.02034 0.02293 0.02745 0.02849 0.03033 0.03148 0.03267 0.03538 0.03582 0.03992 0.04521 0.04633 0.04960 0.05144 0.06487 0.07667 0.08019 0.08892 0.09112 0.09707 0.09800 0.10376 0.10413 0.11281 0.13481 0.15400 0.18056 0.25563 0.28330 0.29440 0.30087 0.33134 0.36212 0.39638 0.40330 0.44639 0.44860 0.50782 0.51100 0.52694 0.53480 0.53739 0.53845 0.53946 0.53967 0.82691 Angle between quadratic step and forces= 77.10 degrees. 1 2 3 0.00490460 0.00001086 0.00000000 0.00000417 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63988 2.65355 2.63200 2.86379 3.34078 2.03637 1.82499 1.85898 2.56955 1.82062 1.83156 1.81928 1.81953 1.87113 1.95221 1.94962 2.81040 3.14388 2.82232 1.82037 1.82001 1.83261 1.91585 1.95144 1.90582 1.94368 1.87807 1.86659 2.06312 2.08058 1.99079 1.95924 2.60661 2.09161 2.12430 1.90570 1.85974 1.84666 1.90480 1.96321 1.90729 2.22543 2.17613 1.86846 2.23761 2.25713 1.91428 1.98655 3.17841 2.97172 3.17504 2.93760 3.15912 3.19527 3.11247 3.19260 1.17958 -0.99108 -3.03147 0.64857 -1.73309 -1.43000 2.47153 2.76311 0.38145 -0.05357 -0.52747 1.98859 1.86789 -1.89924 1.05248 -0.97347 2.01471 -1.06986 -1.68647 1.51214 -0.53141 1.90756 1.40437 -2.43984 -3.02124 0.70515 1.32034 -1.23646 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00003 -0.00009 -0.00140 0.00018 -0.00002 0.00007 -0.00029 0.00000 -0.00002 -0.00000 0.00002 0.00003 -0.00004 -0.00008 0.00015 -0.00016 0.00029 0.00000 0.00000 0.00001 -0.00007 0.00017 -0.00026 -0.00023 0.00030 0.00009 0.00005 -0.00012 0.00007 0.00015 0.00075 -0.00084 -0.00015 -0.00005 -0.00003 -0.00007 -0.00010 -0.00008 -0.00002 0.00015 -0.00021 0.00002 0.00017 0.00049 -0.00005 -0.00002 -0.00017 -0.00018 0.00010 -0.00020 0.00000 0.00002 -0.00007 -0.00008 0.00105 0.00104 0.00088 -0.00577 -0.00597 -0.00571 -0.00592 -0.00565 -0.00586 -0.00182 0.00192 -0.00001 0.00201 0.00008 0.00129 0.00145 0.00073 0.00153 -0.00117 -0.00037 0.00042 0.00045 0.00025 0.00028 -0.00024 -0.00103 -0.00010 -0.00088 0.00000 0.00008 0.00003 -0.00009 -0.00140 0.00018 -0.00002 0.00007 -0.00029 0.00000 -0.00002 -0.00000 0.00002 0.00003 -0.00004 -0.00008 0.00015 -0.00016 0.00029 0.00000 0.00000 0.00001 -0.00007 0.00017 -0.00026 -0.00023 0.00030 0.00009 0.00005 -0.00012 0.00007 0.00015 0.00075 -0.00084 -0.00015 -0.00005 -0.00003 -0.00007 -0.00010 -0.00008 -0.00002 0.00015 -0.00021 0.00002 0.00017 0.00049 -0.00005 -0.00002 -0.00017 -0.00018 0.00010 -0.00020 0.00000 0.00002 -0.00007 -0.00008 0.00105 0.00104 0.00088 -0.00577 -0.00597 -0.00571 -0.00592 -0.00565 -0.00586 -0.00182 0.00192 -0.00001 0.00201 0.00008 0.00129 0.00145 0.00073 0.00153 -0.00117 -0.00037 0.00042 0.00045 0.00025 0.00028 -0.00024 -0.00103 -0.00010 -0.00088 2.63988 2.65363 2.63203 2.86369 3.33938 2.03656 1.82498 1.85906 2.56926 1.82062 1.83154 1.81928 1.81954 1.87116 1.95217 1.94953 2.81055 3.14373 2.82261 1.82037 1.82002 1.83262 1.91578 1.95162 1.90556 1.94345 1.87837 1.86668 2.06317 2.08046 1.99086 1.95939 2.60736 2.09078 2.12415 1.90564 1.85971 1.84659 1.90470 1.96313 1.90727 2.22558 2.17591 1.86848 2.23778 2.25762 1.91423 1.98653 3.17824 2.97155 3.17514 2.93739 3.15912 3.19528 3.11240 3.19252 1.18063 -0.99004 -3.03059 0.64280 -1.73906 -1.43571 2.46561 2.75746 0.37559 -0.05539 -0.52554 1.98858 1.86990 -1.89916 1.05376 -0.97202 2.01544 -1.06833 -1.68765 1.51176 -0.53099 1.90802 1.40462 -2.43956 -3.02148 0.70413 1.32024 -1.23734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.013394 0.004903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.616703e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 660.2251248397 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) -0.0199143214 0.000000 1.396966 0.000000 1.404198 2.291356 0.000000 1.392793 2.310221 2.310112 0.000000 1.515450 2.374913 2.357038 2.338159 0.000000 2.728347 3.154391 1.767867 3.072922 4.033265 0.000000 2.247583 2.626864 2.898969 3.313296 1.077602 4.600650 0.000000 6.324091 6.613029 6.338349 7.440418 5.133353 7.949363 4.251574 0.000000 3.112213 3.772600 3.389669 1.984545 4.265040 3.080410 5.242120 9.266177 0.000000 4.464946 3.526168 4.523201 4.792851 5.816195 3.728203 6.056776 9.580007 4.810915 0.000000 3.461046 3.466769 3.941334 4.619506 2.436858 5.571779 1.359746 3.288210 6.535098 6.646535 0.000000 3.764751 3.399280 4.270879 4.975561 3.041707 5.741282 2.019631 3.736302 6.841856 6.281595 0.962851 0.000000 3.359730 3.564371 2.661825 3.450643 4.785703 0.983732 5.386138 8.872440 2.965872 3.255968 6.362656 6.453628 0.000000 3.379564 3.747485 2.956806 3.045284 4.808538 1.616817 5.568262 9.291913 2.062425 3.675350 6.682796 6.846578 1.033065 0.000000 4.144258 4.285853 4.365799 5.332429 3.073080 6.002576 2.060293 2.349497 7.203341 7.347214 0.990159 1.591917 6.860167 7.244450 0.000000 3.356211 3.141705 2.924195 3.586290 4.831249 1.607794 5.313889 8.877886 3.341776 2.231531 6.181907 6.125801 1.031694 1.682386 6.757056 0.000000 3.696360 4.217924 3.700828 2.789045 4.986932 2.894400 5.909897 9.861477 0.969219 4.543925 7.156849 7.405208 2.510607 1.487199 7.795924 2.966386 0.000000 4.539510 5.155004 4.487212 3.531693 5.733681 3.639854 6.704142 10.592492 1.576034 5.380685 7.985598 8.286548 3.230424 2.210035 8.596008 3.793242 0.963299 0.000000 5.529656 5.807399 5.459872 6.708625 4.453678 7.032232 3.568672 0.963430 8.493477 8.691036 2.653296 3.110453 7.952021 8.407780 1.663671 7.953696 9.043713 9.792228 0.000000 5.842861 6.176045 5.538514 7.051356 4.911899 6.992240 4.115713 1.549214 8.720122 8.847748 3.345076 3.759752 7.928663 8.454018 2.382727 7.991189 9.195211 9.921149 0.963110 0.000000 3.600313 2.784834 3.565914 4.027093 4.975830 2.839694 5.250657 8.800775 4.196911 0.962722 5.910647 5.636598 2.511732 3.015300 6.580561 1.493510 3.999705 4.891346 7.899259 8.036172 0.000000 3.003104 1.953482 3.278121 3.537107 4.272296 3.057895 4.489979 8.150007 4.113224 1.579912 5.128021 4.831553 2.974971 3.356400 5.869246 2.083499 4.142392 5.087659 7.283367 7.516802 0.969776 0.000000 2.103037 2.916175 3.141082 2.394179 0.965743 4.712269 1.697707 5.517114 4.316662 6.359880 2.926933 3.557910 5.386432 5.245812 3.594923 5.443899 5.155464 5.829946 4.963722 5.519301 5.572780 4.828676 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:-.0732,-.5233,-.3042;-.1492,.5941,-1.1392;-.212,-.1254,1.0353;-1.0155,-1.4902,-.6465;1.2918,-1.1645,-.4528;-1.7769,.5069,1.5614;2.1567,-.5355,-.5849;6.1232,-.0311,.8602;-2.9196,-1.774,-.1649;-2.7739,2.9479,-1.0744;3.2765,.214,-.7672;3.2166,1.0634,-1.2167;-2.6997,.7695,1.3445;-3.1678,-.0754,.9782;3.9908,.2576,-.0828;-2.623,1.468,.5891;-3.6389,-1.3019,.2814;-4.2928,-1.9379,.5911;5.2317,.2948,1.0247;5.2046,.594,1.9398;-2.2313,2.3479,-.5525;-1.526,1.9795,-1.1068;1.3046,-1.9319,-1.039; 1.4003167 0.3735455 0.3487859 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.83D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902069362858 -783.902069363 1 7.815341466693e+02 -3.167124707039e+03 9.414832804886e+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 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= 2.76D+01 1.14D+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= 1.93D+00 1.90D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.65D-02 1.79D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.95D-05 9.32D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.02D-07 2.57D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.12D-11 1.44D-06. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.66D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.290 2.492 61.653 0.252 -0.833 56.275 75.186 2.023 73.090 0.138 -0.426 69.603 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2656S Wed Jun 28 09:42:58 2023 -24.79362 -24.79165 -24.78835 -19.34123 -19.32509 -19.29528 -19.29259 -19.28886 -19.27958 -7.01558 -1.35175 -1.30853 -1.30482 -1.24742 -1.22186 -1.18402 -1.17948 -1.17896 -1.16387 -0.75207 -0.74909 -0.74457 -0.73378 -0.70860 -0.70776 -0.70625 -0.68958 -0.67915 -0.65432 -0.64592 -0.60330 -0.59128 -0.56888 -0.56268 -0.55948 -0.55398 -0.54634 -0.53924 -0.53352 -0.52723 -0.51547 -0.50834 -0.49004 -0.48810 -0.48638 -0.47127 -0.13576 -0.12083 -0.10516 -0.09789 -0.07461 -0.07234 -0.04044 -0.03405 -0.02993 -0.01652 -0.00523 -0.00204 0.00499 0.01184 0.01430 0.01956 0.02767 0.03683 0.03952 0.04425 0.05198 0.05839 0.06449 0.06693 0.07477 0.07739 0.08145 0.09098 0.09346 0.10629 0.11445 0.11761 0.12196 0.12636 0.13414 0.14705 0.14967 0.15638 0.15895 0.16436 0.17837 0.18102 0.19193 0.20128 0.20683 0.22709 0.22834 0.23638 0.24341 0.25699 0.28798 0.30137 0.33372 0.33627 0.34558 0.35581 0.36742 0.36814 0.37528 0.37869 0.38987 0.39726 0.41072 0.41873 0.42133 0.43117 0.44589 0.46338 0.46602 0.48124 0.48788 0.50509 0.52431 0.62710 0.75639 0.76875 0.78801 0.79258 0.80893 0.81826 0.83318 0.84281 0.84485 0.86069 0.87048 0.87491 0.88330 0.88925 0.90132 0.90749 0.91320 0.92805 0.95575 1.00939 1.06297 1.08603 1.11385 1.11813 1.12659 1.12921 1.14086 1.15796 1.18077 1.19592 1.20029 1.22730 1.23405 1.25224 1.25835 1.26713 1.27267 1.28397 1.29105 1.30284 1.30544 1.31769 1.33037 1.34360 1.35741 1.36517 1.38048 1.38959 1.39809 1.42784 1.44720 1.47305 1.48332 1.49469 1.54535 1.56098 1.57749 1.60394 1.67292 1.71168 1.71867 1.73047 1.78601 1.79732 1.83991 1.85088 1.86112 1.87988 1.89974 1.92249 1.93546 1.95976 2.00598 2.02950 2.08358 2.09294 2.10278 2.12457 2.13606 2.18538 2.20442 2.21379 2.24854 2.26573 2.32038 2.33538 2.34886 2.42696 2.46034 2.50903 2.51741 2.54550 2.58723 2.59329 2.67819 2.70100 2.92218 2.97558 2.97957 2.98459 2.99042 2.99357 3.01227 3.03584 3.07444 3.08272 3.09543 3.11769 3.13537 3.16465 3.18979 3.20212 3.31180 3.43986 3.54347 3.55917 3.56365 3.57706 3.61050 3.62989 3.64995 3.65585 3.65856 3.67194 3.68172 3.69306 3.70099 3.71809 3.72709 3.75130 3.75323 3.76004 3.76681 3.82642 3.84058 3.95070 4.10121 4.11876 4.23896 4.50161 4.52136 4.78848 4.79242 4.79707 4.81932 4.87901 4.94943 5.12726 5.14167 5.20808 5.21787 5.33480 5.47822 5.48102 5.48968 5.51843 5.54050 5.63604 5.74147 6.15851 6.16263 6.24142 6.25837 6.32582 6.34650 6.41858 6.47085 6.48530 14.39498 49.70006 49.70625 49.73479 49.73985 49.74463 49.77939 66.68213 66.69332 66.70258 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 1.035607 -0.409107 -0.374892 -0.454698 -0.757480 0.336849 0.620918 0.314474 0.336249 0.337833 -0.727980 0.311144 -0.500524 0.482948 0.503351 0.484424 -0.614320 0.338553 -0.627326 0.316345 -0.627758 0.329026 0.346365 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.035607 -0.409107 -0.374892 -0.454698 0.209803 0.086515 0.803698 0.060482 0.003492 0.039101 1.00000 8.86287638e-01 1.46511172e-01 6.51094849e-02 7.02895605e+01 2.49210829e+00 6.16526920e+01 2.52262565e-01 -8.33417072e-01 5.62751569e+01 -3.9371 -0.0005 0.0009 0.0011 1.7902 2.5135 10.7866 18.1241 33.7361 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 -783.9020694 6.983E-9 4.601E-6 0.1723883 0.1923511 -783.7097183 -783.7087741 -783.7812646 23.0348981,-21.9318385,-1.1030596,-2.6354633,-19.6750402,1.9858214 C01 [X(B1F3H13O6)] 0.7298232 -0.0292658 -0.526984 2.1209632 -0.1555349 -0.1612893 -0.2211415 1.793388 0.095781 -0.0071875 0.0185691 1.8269872 -0.8423549 -0.023159 -0.2261031 -0.0374024 -0.5172812 -0.1578253 -0.2958768 -0.1257409 -0.7711083 -0.6697815 0.1114845 0.0637594 0.2167937 -1.0451135 -0.0431805 0.0321771 0.0048107 -0.4432625 -0.6877145 0.0257245 0.3010457 0.006919 -0.501705 0.1234918 0.302661 0.0908679 -0.9735007 -1.2514707 0.2209416 0.3580755 0.2230332 -0.4928514 -0.103608 0.420981 -0.047616 -1.0696109 0.7267622 -0.1447244 -0.0872594 -0.0976226 0.441847 0.018479 -0.0724315 0.0230422 0.2958128 0.6852046 -0.036531 -0.5987576 -0.035917 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0486,-.3692,.5109;-.7847,-.8828,-.5596;-.0159,1.0326,.4357;-.5494,-.7999,1.7371;1.3798,-.8667,.4177;-1.525,1.9184,.6876;1.841,-.9628,-.5515;5.4475,-.0255,-2.5985;-1.9813,-.1339,2.9389;-4.055,.1387,-1.3935;2.4626,-1.114,-1.7513;1.9456,-1.3266,-2.5353;-2.495,1.9085,.8505;-2.6378,1.4165,1.7476;3.2336,-.5504,-2.0128;-2.9024,1.3458,.0877;-2.702,.5141,2.928;-2.933,.7482,3.8334;4.5697,.3411,-2.446;4.6399,1.2957,-2.5526;-3.2029,.4125,-1.0389;-2.5638,-.3113,-1.129;1.5727,-1.6196,.9908; 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 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:-.0486,-.3692,.5109;-.7847,-.8828,-.5596;-.0159,1.0326,.4357;-.5494,-.7999,1.7371;1.3798,-.8667,.4177;-1.525,1.9184,.6876;1.841,-.9628,-.5515;5.4475,-.0255,-2.5985;-1.9813,-.1339,2.9389;-4.055,.1387,-1.3935;2.4626,-1.114,-1.7513;1.9456,-1.3266,-2.5353;-2.495,1.9085,.8505;-2.6378,1.4165,1.7476;3.2336,-.5504,-2.0128;-2.9024,1.3458,.0877;-2.702,.5141,2.928;-2.933,.7482,3.8334;4.5697,.3411,-2.446;4.6399,1.2957,-2.5526;-3.2029,.4125,-1.0389;-2.5638,-.3113,-1.129;1.5727,-1.6196,.9908; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF13 gas 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 46 660.2251248397 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) -0.0199143214 0.000000 1.396966 0.000000 1.404198 2.291356 0.000000 1.392793 2.310221 2.310112 0.000000 1.515450 2.374913 2.357038 2.338159 0.000000 2.728347 3.154391 1.767867 3.072922 4.033265 0.000000 2.247583 2.626864 2.898969 3.313296 1.077602 4.600650 0.000000 6.324091 6.613029 6.338349 7.440418 5.133353 7.949363 4.251574 0.000000 3.112213 3.772600 3.389669 1.984545 4.265040 3.080410 5.242120 9.266177 0.000000 4.464946 3.526168 4.523201 4.792851 5.816195 3.728203 6.056776 9.580007 4.810915 0.000000 3.461046 3.466769 3.941334 4.619506 2.436858 5.571779 1.359746 3.288210 6.535098 6.646535 0.000000 3.764751 3.399280 4.270879 4.975561 3.041707 5.741282 2.019631 3.736302 6.841856 6.281595 0.962851 0.000000 3.359730 3.564371 2.661825 3.450643 4.785703 0.983732 5.386138 8.872440 2.965872 3.255968 6.362656 6.453628 0.000000 3.379564 3.747485 2.956806 3.045284 4.808538 1.616817 5.568262 9.291913 2.062425 3.675350 6.682796 6.846578 1.033065 0.000000 4.144258 4.285853 4.365799 5.332429 3.073080 6.002576 2.060293 2.349497 7.203341 7.347214 0.990159 1.591917 6.860167 7.244450 0.000000 3.356211 3.141705 2.924195 3.586290 4.831249 1.607794 5.313889 8.877886 3.341776 2.231531 6.181907 6.125801 1.031694 1.682386 6.757056 0.000000 3.696360 4.217924 3.700828 2.789045 4.986932 2.894400 5.909897 9.861477 0.969219 4.543925 7.156849 7.405208 2.510607 1.487199 7.795924 2.966386 0.000000 4.539510 5.155004 4.487212 3.531693 5.733681 3.639854 6.704142 10.592492 1.576034 5.380685 7.985598 8.286548 3.230424 2.210035 8.596008 3.793242 0.963299 0.000000 5.529656 5.807399 5.459872 6.708625 4.453678 7.032232 3.568672 0.963430 8.493477 8.691036 2.653296 3.110453 7.952021 8.407780 1.663671 7.953696 9.043713 9.792228 0.000000 5.842861 6.176045 5.538514 7.051356 4.911899 6.992240 4.115713 1.549214 8.720122 8.847748 3.345076 3.759752 7.928663 8.454018 2.382727 7.991189 9.195211 9.921149 0.963110 0.000000 3.600313 2.784834 3.565914 4.027093 4.975830 2.839694 5.250657 8.800775 4.196911 0.962722 5.910647 5.636598 2.511732 3.015300 6.580561 1.493510 3.999705 4.891346 7.899259 8.036172 0.000000 3.003104 1.953482 3.278121 3.537107 4.272296 3.057895 4.489979 8.150007 4.113224 1.579912 5.128021 4.831553 2.974971 3.356400 5.869246 2.083499 4.142392 5.087659 7.283367 7.516802 0.969776 0.000000 2.103037 2.916175 3.141082 2.394179 0.965743 4.712269 1.697707 5.517114 4.316662 6.359880 2.926933 3.557910 5.386432 5.245812 3.594923 5.443899 5.155464 5.829946 4.963722 5.519301 5.572780 4.828676 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:-.0732,-.5233,-.3042;-.1492,.5941,-1.1392;-.212,-.1254,1.0353;-1.0155,-1.4902,-.6465;1.2918,-1.1645,-.4528;-1.7769,.5069,1.5614;2.1567,-.5355,-.5849;6.1232,-.0311,.8602;-2.9196,-1.774,-.1649;-2.7739,2.9479,-1.0744;3.2765,.214,-.7672;3.2166,1.0634,-1.2167;-2.6997,.7695,1.3445;-3.1678,-.0754,.9782;3.9908,.2576,-.0828;-2.623,1.468,.5891;-3.6389,-1.3019,.2814;-4.2928,-1.9379,.5911;5.2317,.2948,1.0247;5.2046,.594,1.9398;-2.2313,2.3479,-.5525;-1.526,1.9795,-1.1068;1.3046,-1.9319,-1.039; 1.4003167 0.3735455 0.3487859 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.83D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902069362850 -783.902069363 1 7.815341623155e+02 -3.167124712184e+03 9.414832699873e+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. PT34.900S Wed Jun 28 09:43:02 2023 -24.79362 -24.79165 -24.78835 -19.34123 -19.32509 -19.29528 -19.29259 -19.28887 -19.27958 -7.01558 -1.35175 -1.30853 -1.30482 -1.24742 -1.22186 -1.18402 -1.17949 -1.17896 -1.16387 -0.75207 -0.74909 -0.74457 -0.73378 -0.70860 -0.70776 -0.70625 -0.68958 -0.67915 -0.65432 -0.64592 -0.60330 -0.59128 -0.56888 -0.56268 -0.55949 -0.55398 -0.54634 -0.53924 -0.53352 -0.52723 -0.51547 -0.50834 -0.49004 -0.48810 -0.48638 -0.47127 -0.13576 -0.12083 -0.10516 -0.09789 -0.07461 -0.07234 -0.04044 -0.03405 -0.02993 -0.01652 -0.00523 -0.00204 0.00499 0.01184 0.01430 0.01956 0.02767 0.03683 0.03952 0.04425 0.05198 0.05839 0.06449 0.06693 0.07477 0.07739 0.08145 0.09098 0.09346 0.10629 0.11445 0.11761 0.12196 0.12636 0.13414 0.14705 0.14967 0.15638 0.15895 0.16436 0.17837 0.18102 0.19193 0.20128 0.20683 0.22709 0.22834 0.23638 0.24341 0.25699 0.28798 0.30137 0.33372 0.33627 0.34558 0.35581 0.36742 0.36814 0.37528 0.37869 0.38987 0.39726 0.41072 0.41873 0.42133 0.43117 0.44589 0.46338 0.46602 0.48124 0.48788 0.50509 0.52431 0.62710 0.75639 0.76875 0.78801 0.79258 0.80893 0.81826 0.83318 0.84281 0.84485 0.86069 0.87048 0.87491 0.88330 0.88925 0.90132 0.90749 0.91320 0.92805 0.95575 1.00939 1.06297 1.08603 1.11385 1.11813 1.12659 1.12921 1.14086 1.15796 1.18077 1.19592 1.20029 1.22730 1.23405 1.25224 1.25835 1.26713 1.27267 1.28397 1.29105 1.30284 1.30544 1.31769 1.33037 1.34360 1.35741 1.36517 1.38048 1.38959 1.39809 1.42784 1.44720 1.47305 1.48332 1.49469 1.54535 1.56098 1.57749 1.60394 1.67292 1.71168 1.71867 1.73047 1.78601 1.79732 1.83991 1.85088 1.86112 1.87988 1.89974 1.92249 1.93546 1.95976 2.00598 2.02950 2.08358 2.09294 2.10278 2.12457 2.13606 2.18538 2.20442 2.21379 2.24854 2.26573 2.32038 2.33538 2.34885 2.42696 2.46034 2.50903 2.51741 2.54550 2.58723 2.59329 2.67819 2.70100 2.92218 2.97558 2.97957 2.98459 2.99042 2.99357 3.01227 3.03584 3.07444 3.08272 3.09543 3.11769 3.13537 3.16465 3.18979 3.20212 3.31180 3.43986 3.54347 3.55917 3.56365 3.57706 3.61050 3.62989 3.64995 3.65585 3.65856 3.67194 3.68172 3.69306 3.70099 3.71809 3.72709 3.75130 3.75323 3.76004 3.76681 3.82642 3.84058 3.95070 4.10121 4.11876 4.23896 4.50161 4.52136 4.78848 4.79242 4.79707 4.81931 4.87901 4.94943 5.12726 5.14167 5.20808 5.21787 5.33480 5.47822 5.48102 5.48968 5.51843 5.54050 5.63604 5.74147 6.15851 6.16263 6.24142 6.25837 6.32582 6.34650 6.41858 6.47085 6.48530 14.39498 49.70006 49.70625 49.73479 49.73985 49.74463 49.77939 66.68213 66.69332 66.70258 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 1.035608 -0.409107 -0.374893 -0.454699 -0.757480 0.336849 0.620918 0.314474 0.336248 0.337833 -0.727982 0.311145 -0.500522 0.482948 0.503352 0.484424 -0.614319 0.338553 -0.627326 0.316344 -0.627758 0.329026 0.346365 1.00000 2.2527 0.3724 0.1655 2.2893 23.1610 -39.5734 -50.4310 3.2128 5.9259 -3.5402 45.4422 -17.2923 -28.1499 3.2128 5.9259 -3.5402 194.0757 2.6910 7.0034 -42.3855 -5.5267 69.4822 22.8526 10.0621 -22.5362 26.3416 -382.4178 -387.8758 -275.9329 162.0270 341.1062 -28.5530 -43.9659 66.9065 -3.6234 -318.7846 -327.7985 -102.0205 -53.2031 14.4178 13.5906 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF13 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9020694 RMSD=9.772e-09 Dipole=0.7298216,-0.0292652,-0.526985 Quadrupole=23.0348989,-21.9318394,-1.1030595,-2.6354694,-19.6750469,1.9858218 PG=C01 [X(B1F3H13O6)] 0 -0.0486346338 -0.3691571292 0.5109143343 0 -0.7846699287 -0.8827602497 -0.5595895471 0 -0.0159011477 1.0326411564 0.4356715275 0 -0.5493677799 -0.7999134634 1.7371232244 0 1.3797860104 -0.8666650959 0.4176933657 0 -1.5249568132 1.918449443 0.6875612627 0 1.8409631321 -0.9627528385 -0.5514861745 0 5.4475186547 -0.0254916756 -2.5984782906 0 -1.9812920402 -0.1338553864 2.9389456354 0 -4.0549901724 0.1387115798 -1.3935345145 0 2.4626056337 -1.1140348538 -1.7513125581 0 1.9456480839 -1.3265932493 -2.53531293 0 -2.4950423548 1.9084564847 0.8505448097 0 -2.6377540744 1.4164543692 1.7476461244 0 3.2335727206 -0.5504300531 -2.0127990183 0 -2.9023768328 1.3458352693 0.0877029605 0 -2.70204197 0.5140540706 2.9280285888 0 -2.9329701971 0.7482207693 3.8334476332 0 4.5697061801 0.3411190398 -2.4460310804 0 4.6398644554 1.2957405462 -2.552599114 0 -3.202884566 0.4125395314 -1.0388961555 0 -2.5638125654 -0.3112984375 -1.1289529847 0 1.5727174414 -1.619616789 0.9908436875 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 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:-.0486,-.3692,.5109;-.7847,-.8828,-.5596;-.0159,1.0326,.4357;-.5494,-.7999,1.7371;1.3798,-.8667,.4177;-1.525,1.9184,.6876;1.841,-.9628,-.5515;5.4475,-.0255,-2.5985;-1.9813,-.1339,2.9389;-4.055,.1387,-1.3935;2.4626,-1.114,-1.7513;1.9456,-1.3266,-2.5353;-2.495,1.9085,.8505;-2.6378,1.4165,1.7476;3.2336,-.5504,-2.0128;-2.9024,1.3458,.0877;-2.702,.5141,2.928;-2.933,.7482,3.8334;4.5697,.3411,-2.446;4.6399,1.2957,-2.5526;-3.2029,.4125,-1.0389;-2.5638,-.3113,-1.129;1.5727,-1.6196,.9908; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF13 gas 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 46 660.2251248397 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) -0.0199143214 0.000000 1.396966 0.000000 1.404198 2.291356 0.000000 1.392793 2.310221 2.310112 0.000000 1.515450 2.374913 2.357038 2.338159 0.000000 2.728347 3.154391 1.767867 3.072922 4.033265 0.000000 2.247583 2.626864 2.898969 3.313296 1.077602 4.600650 0.000000 6.324091 6.613029 6.338349 7.440418 5.133353 7.949363 4.251574 0.000000 3.112213 3.772600 3.389669 1.984545 4.265040 3.080410 5.242120 9.266177 0.000000 4.464946 3.526168 4.523201 4.792851 5.816195 3.728203 6.056776 9.580007 4.810915 0.000000 3.461046 3.466769 3.941334 4.619506 2.436858 5.571779 1.359746 3.288210 6.535098 6.646535 0.000000 3.764751 3.399280 4.270879 4.975561 3.041707 5.741282 2.019631 3.736302 6.841856 6.281595 0.962851 0.000000 3.359730 3.564371 2.661825 3.450643 4.785703 0.983732 5.386138 8.872440 2.965872 3.255968 6.362656 6.453628 0.000000 3.379564 3.747485 2.956806 3.045284 4.808538 1.616817 5.568262 9.291913 2.062425 3.675350 6.682796 6.846578 1.033065 0.000000 4.144258 4.285853 4.365799 5.332429 3.073080 6.002576 2.060293 2.349497 7.203341 7.347214 0.990159 1.591917 6.860167 7.244450 0.000000 3.356211 3.141705 2.924195 3.586290 4.831249 1.607794 5.313889 8.877886 3.341776 2.231531 6.181907 6.125801 1.031694 1.682386 6.757056 0.000000 3.696360 4.217924 3.700828 2.789045 4.986932 2.894400 5.909897 9.861477 0.969219 4.543925 7.156849 7.405208 2.510607 1.487199 7.795924 2.966386 0.000000 4.539510 5.155004 4.487212 3.531693 5.733681 3.639854 6.704142 10.592492 1.576034 5.380685 7.985598 8.286548 3.230424 2.210035 8.596008 3.793242 0.963299 0.000000 5.529656 5.807399 5.459872 6.708625 4.453678 7.032232 3.568672 0.963430 8.493477 8.691036 2.653296 3.110453 7.952021 8.407780 1.663671 7.953696 9.043713 9.792228 0.000000 5.842861 6.176045 5.538514 7.051356 4.911899 6.992240 4.115713 1.549214 8.720122 8.847748 3.345076 3.759752 7.928663 8.454018 2.382727 7.991189 9.195211 9.921149 0.963110 0.000000 3.600313 2.784834 3.565914 4.027093 4.975830 2.839694 5.250657 8.800775 4.196911 0.962722 5.910647 5.636598 2.511732 3.015300 6.580561 1.493510 3.999705 4.891346 7.899259 8.036172 0.000000 3.003104 1.953482 3.278121 3.537107 4.272296 3.057895 4.489979 8.150007 4.113224 1.579912 5.128021 4.831553 2.974971 3.356400 5.869246 2.083499 4.142392 5.087659 7.283367 7.516802 0.969776 0.000000 2.103037 2.916175 3.141082 2.394179 0.965743 4.712269 1.697707 5.517114 4.316662 6.359880 2.926933 3.557910 5.386432 5.245812 3.594923 5.443899 5.155464 5.829946 4.963722 5.519301 5.572780 4.828676 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:-.0732,-.5233,-.3042;-.1492,.5941,-1.1392;-.212,-.1254,1.0353;-1.0155,-1.4902,-.6465;1.2918,-1.1645,-.4528;-1.7769,.5069,1.5614;2.1567,-.5355,-.5849;6.1232,-.0311,.8602;-2.9196,-1.774,-.1649;-2.7739,2.9479,-1.0744;3.2765,.214,-.7672;3.2166,1.0634,-1.2167;-2.6997,.7695,1.3445;-3.1678,-.0754,.9782;3.9908,.2576,-.0828;-2.623,1.468,.5891;-3.6389,-1.3019,.2814;-4.2928,-1.9379,.5911;5.2317,.2948,1.0247;5.2046,.594,1.9398;-2.2313,2.3479,-.5525;-1.526,1.9795,-1.1068;1.3046,-1.9319,-1.039; 1.4003167 0.3735455 0.3487859 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.83D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902069362850 -783.902069363 1 7.815341623155e+02 -3.167124712184e+03 9.414832699873e+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. PT836.800S Wed Jun 28 09:45:02 2023 -24.79362 -24.79165 -24.78835 -19.34123 -19.32509 -19.29528 -19.29259 -19.28887 -19.27958 -7.01558 -1.35175 -1.30853 -1.30482 -1.24742 -1.22186 -1.18402 -1.17949 -1.17896 -1.16387 -0.75207 -0.74909 -0.74457 -0.73378 -0.70860 -0.70776 -0.70625 -0.68958 -0.67915 -0.65432 -0.64592 -0.60330 -0.59128 -0.56888 -0.56268 -0.55949 -0.55398 -0.54634 -0.53924 -0.53352 -0.52723 -0.51547 -0.50834 -0.49004 -0.48810 -0.48638 -0.47127 -0.13576 -0.12083 -0.10516 -0.09789 -0.07461 -0.07234 -0.04044 -0.03405 -0.02993 -0.01652 -0.00523 -0.00204 0.00499 0.01184 0.01430 0.01956 0.02767 0.03683 0.03952 0.04425 0.05198 0.05839 0.06449 0.06693 0.07477 0.07739 0.08145 0.09098 0.09346 0.10629 0.11445 0.11761 0.12196 0.12636 0.13414 0.14705 0.14967 0.15638 0.15895 0.16436 0.17837 0.18102 0.19193 0.20128 0.20683 0.22709 0.22834 0.23638 0.24341 0.25699 0.28798 0.30137 0.33372 0.33627 0.34558 0.35581 0.36742 0.36814 0.37528 0.37869 0.38987 0.39726 0.41072 0.41873 0.42133 0.43117 0.44589 0.46338 0.46602 0.48124 0.48788 0.50509 0.52431 0.62710 0.75639 0.76875 0.78801 0.79258 0.80893 0.81826 0.83318 0.84281 0.84485 0.86069 0.87048 0.87491 0.88330 0.88925 0.90132 0.90749 0.91320 0.92805 0.95575 1.00939 1.06297 1.08603 1.11385 1.11813 1.12659 1.12921 1.14086 1.15796 1.18077 1.19592 1.20029 1.22730 1.23405 1.25224 1.25835 1.26713 1.27267 1.28397 1.29105 1.30284 1.30544 1.31769 1.33037 1.34360 1.35741 1.36517 1.38048 1.38959 1.39809 1.42784 1.44720 1.47305 1.48332 1.49469 1.54535 1.56098 1.57749 1.60394 1.67292 1.71168 1.71867 1.73047 1.78601 1.79732 1.83991 1.85088 1.86112 1.87988 1.89974 1.92249 1.93546 1.95976 2.00598 2.02950 2.08358 2.09294 2.10278 2.12457 2.13606 2.18538 2.20442 2.21379 2.24854 2.26573 2.32038 2.33538 2.34885 2.42696 2.46034 2.50903 2.51741 2.54550 2.58723 2.59329 2.67819 2.70100 2.92218 2.97558 2.97957 2.98459 2.99042 2.99357 3.01227 3.03584 3.07444 3.08272 3.09543 3.11769 3.13537 3.16465 3.18979 3.20212 3.31180 3.43986 3.54347 3.55917 3.56365 3.57706 3.61050 3.62989 3.64995 3.65585 3.65856 3.67194 3.68172 3.69306 3.70099 3.71809 3.72709 3.75130 3.75323 3.76004 3.76681 3.82642 3.84058 3.95070 4.10121 4.11876 4.23896 4.50161 4.52136 4.78848 4.79242 4.79707 4.81931 4.87901 4.94943 5.12726 5.14167 5.20808 5.21787 5.33480 5.47822 5.48102 5.48968 5.51843 5.54050 5.63604 5.74147 6.15851 6.16263 6.24142 6.25837 6.32582 6.34650 6.41858 6.47085 6.48530 14.39498 49.70006 49.70625 49.73479 49.73985 49.74463 49.77939 66.68213 66.69332 66.70258 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 1.035608 -0.409107 -0.374893 -0.454699 -0.757480 0.336849 0.620918 0.314474 0.336248 0.337833 -0.727982 0.311145 -0.500522 0.482948 0.503352 0.484424 -0.614319 0.338553 -0.627326 0.316344 -0.627758 0.329026 0.346365 1.00000 2.2527 0.3724 0.1655 2.2893 23.1610 -39.5734 -50.4310 3.2128 5.9259 -3.5402 45.4422 -17.2923 -28.1499 3.2128 5.9259 -3.5402 194.0757 2.6910 7.0034 -42.3855 -5.5267 69.4822 22.8526 10.0621 -22.5362 26.3416 -382.4178 -387.8758 -275.9329 162.0270 341.1062 -28.5530 -43.9659 66.9065 -3.6234 -318.7846 -327.7985 -102.0205 -53.2031 14.4178 13.5906 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF13 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9020694 RMSD=9.772e-09 Dipole=0.7298216,-0.0292652,-0.526985 Quadrupole=23.0348989,-21.9318394,-1.1030595,-2.6354694,-19.6750469,1.9858218 PG=C01 [X(B1F3H13O6)] 0 -0.0486346338 -0.3691571292 0.5109143343 0 -0.7846699287 -0.8827602497 -0.5595895471 0 -0.0159011477 1.0326411564 0.4356715275 0 -0.5493677799 -0.7999134634 1.7371232244 0 1.3797860104 -0.8666650959 0.4176933657 0 -1.5249568132 1.918449443 0.6875612627 0 1.8409631321 -0.9627528385 -0.5514861745 0 5.4475186547 -0.0254916756 -2.5984782906 0 -1.9812920402 -0.1338553864 2.9389456354 0 -4.0549901724 0.1387115798 -1.3935345145 0 2.4626056337 -1.1140348538 -1.7513125581 0 1.9456480839 -1.3265932493 -2.53531293 0 -2.4950423548 1.9084564847 0.8505448097 0 -2.6377540744 1.4164543692 1.7476461244 0 3.2335727206 -0.5504300531 -2.0127990183 0 -2.9023768328 1.3458352693 0.0877029605 0 -2.70204197 0.5140540706 2.9280285888 0 -2.9329701971 0.7482207693 3.8334476332 0 4.5697061801 0.3411190398 -2.4460310804 0 4.6398644554 1.2957405462 -2.552599114 0 -3.202884566 0.4125395314 -1.0388961555 0 -2.5638125654 -0.3112984375 -1.1289529847 0 1.5727174414 -1.619616789 0.9908436875 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 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:-.0486,-.3692,.5109;-.7847,-.8828,-.5596;-.0159,1.0326,.4357;-.5494,-.7999,1.7371;1.3798,-.8667,.4177;-1.525,1.9184,.6876;1.841,-.9628,-.5515;5.4475,-.0255,-2.5985;-1.9813,-.1339,2.9389;-4.055,.1387,-1.3935;2.4626,-1.114,-1.7513;1.9456,-1.3266,-2.5353;-2.495,1.9085,.8505;-2.6378,1.4165,1.7476;3.2336,-.5504,-2.0128;-2.9024,1.3458,.0877;-2.702,.5141,2.928;-2.933,.7482,3.8334;4.5697,.3411,-2.446;4.6399,1.2957,-2.5526;-3.2029,.4125,-1.0389;-2.5638,-.3113,-1.129;1.5727,-1.6196,.9908; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF13 gas 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 46 660.2251248397 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) -0.0199143214 0.000000 1.396966 0.000000 1.404198 2.291356 0.000000 1.392793 2.310221 2.310112 0.000000 1.515450 2.374913 2.357038 2.338159 0.000000 2.728347 3.154391 1.767867 3.072922 4.033265 0.000000 2.247583 2.626864 2.898969 3.313296 1.077602 4.600650 0.000000 6.324091 6.613029 6.338349 7.440418 5.133353 7.949363 4.251574 0.000000 3.112213 3.772600 3.389669 1.984545 4.265040 3.080410 5.242120 9.266177 0.000000 4.464946 3.526168 4.523201 4.792851 5.816195 3.728203 6.056776 9.580007 4.810915 0.000000 3.461046 3.466769 3.941334 4.619506 2.436858 5.571779 1.359746 3.288210 6.535098 6.646535 0.000000 3.764751 3.399280 4.270879 4.975561 3.041707 5.741282 2.019631 3.736302 6.841856 6.281595 0.962851 0.000000 3.359730 3.564371 2.661825 3.450643 4.785703 0.983732 5.386138 8.872440 2.965872 3.255968 6.362656 6.453628 0.000000 3.379564 3.747485 2.956806 3.045284 4.808538 1.616817 5.568262 9.291913 2.062425 3.675350 6.682796 6.846578 1.033065 0.000000 4.144258 4.285853 4.365799 5.332429 3.073080 6.002576 2.060293 2.349497 7.203341 7.347214 0.990159 1.591917 6.860167 7.244450 0.000000 3.356211 3.141705 2.924195 3.586290 4.831249 1.607794 5.313889 8.877886 3.341776 2.231531 6.181907 6.125801 1.031694 1.682386 6.757056 0.000000 3.696360 4.217924 3.700828 2.789045 4.986932 2.894400 5.909897 9.861477 0.969219 4.543925 7.156849 7.405208 2.510607 1.487199 7.795924 2.966386 0.000000 4.539510 5.155004 4.487212 3.531693 5.733681 3.639854 6.704142 10.592492 1.576034 5.380685 7.985598 8.286548 3.230424 2.210035 8.596008 3.793242 0.963299 0.000000 5.529656 5.807399 5.459872 6.708625 4.453678 7.032232 3.568672 0.963430 8.493477 8.691036 2.653296 3.110453 7.952021 8.407780 1.663671 7.953696 9.043713 9.792228 0.000000 5.842861 6.176045 5.538514 7.051356 4.911899 6.992240 4.115713 1.549214 8.720122 8.847748 3.345076 3.759752 7.928663 8.454018 2.382727 7.991189 9.195211 9.921149 0.963110 0.000000 3.600313 2.784834 3.565914 4.027093 4.975830 2.839694 5.250657 8.800775 4.196911 0.962722 5.910647 5.636598 2.511732 3.015300 6.580561 1.493510 3.999705 4.891346 7.899259 8.036172 0.000000 3.003104 1.953482 3.278121 3.537107 4.272296 3.057895 4.489979 8.150007 4.113224 1.579912 5.128021 4.831553 2.974971 3.356400 5.869246 2.083499 4.142392 5.087659 7.283367 7.516802 0.969776 0.000000 2.103037 2.916175 3.141082 2.394179 0.965743 4.712269 1.697707 5.517114 4.316662 6.359880 2.926933 3.557910 5.386432 5.245812 3.594923 5.443899 5.155464 5.829946 4.963722 5.519301 5.572780 4.828676 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:-.0732,-.5233,-.3042;-.1492,.5941,-1.1392;-.212,-.1254,1.0353;-1.0155,-1.4902,-.6465;1.2918,-1.1645,-.4528;-1.7769,.5069,1.5614;2.1567,-.5355,-.5849;6.1232,-.0311,.8602;-2.9196,-1.774,-.1649;-2.7739,2.9479,-1.0744;3.2765,.214,-.7672;3.2166,1.0634,-1.2167;-2.6997,.7695,1.3445;-3.1678,-.0754,.9782;3.9908,.2576,-.0828;-2.623,1.468,.5891;-3.6389,-1.3019,.2814;-4.2928,-1.9379,.5911;5.2317,.2948,1.0247;5.2046,.594,1.9398;-2.2313,2.3479,-.5525;-1.526,1.9795,-1.1068;1.3046,-1.9319,-1.039; 1.4003167 0.3735455 0.3487859 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= 5.43D-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= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907566655557 -783.925739753717 -0.018173098161 -783.944063769392 -0.018324015674 -783.944267130670 -0.000203361279 -783.944278940946 -0.000011810276 -783.944279873434 -0.000000932489 -783.944279919009 -0.000000045575 -783.944279926842 -0.000000007833 -783.944279926904 -0.000000000061 -783.944279927 9 7.814115628628e+02 -3.167260900175e+03 9.416998468668e+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. PT851.300S Wed Jun 28 09:46:49 2023 -24.79134 -24.78871 -24.78561 -19.34017 -19.32327 -19.29423 -19.29173 -19.28878 -19.27903 -7.00436 -1.34696 -1.30453 -1.30082 -1.24528 -1.21953 -1.18205 -1.17839 -1.17708 -1.16249 -0.74884 -0.74667 -0.74258 -0.73119 -0.70637 -0.70566 -0.70528 -0.68802 -0.67546 -0.65071 -0.64218 -0.60250 -0.59000 -0.56690 -0.56111 -0.55810 -0.55284 -0.54549 -0.53831 -0.53259 -0.52612 -0.51425 -0.50781 -0.48992 -0.48890 -0.48650 -0.47190 -0.13584 -0.12073 -0.10519 -0.09815 -0.07524 -0.07318 -0.04147 -0.03548 -0.03083 -0.01761 -0.00714 -0.00501 0.00427 0.00971 0.01181 0.01892 0.02550 0.03123 0.03643 0.04159 0.04994 0.05627 0.06116 0.06462 0.06910 0.07501 0.07892 0.08724 0.08749 0.09956 0.10617 0.10710 0.11481 0.12269 0.13175 0.14012 0.14224 0.14970 0.15525 0.15866 0.17304 0.17540 0.18599 0.18903 0.19809 0.20849 0.22155 0.22776 0.22892 0.24568 0.26148 0.26849 0.29346 0.30036 0.31205 0.32325 0.33531 0.34682 0.35303 0.35754 0.35935 0.36349 0.37447 0.37719 0.38330 0.39035 0.39755 0.40485 0.40811 0.41844 0.43716 0.44890 0.46234 0.46808 0.48721 0.49641 0.49873 0.50508 0.51756 0.53355 0.54397 0.55286 0.55785 0.57975 0.58714 0.59812 0.61033 0.61868 0.62145 0.65001 0.66530 0.66866 0.67341 0.68813 0.69120 0.71665 0.72601 0.73479 0.73914 0.74700 0.76726 0.78837 0.79194 0.80631 0.81612 0.83292 0.83738 0.84959 0.85971 0.87493 0.88615 0.88875 0.89949 0.90627 0.91261 0.92572 0.92717 0.93685 0.95671 0.96433 0.97750 0.98004 0.99003 1.00181 1.00509 1.01300 1.02301 1.03095 1.03652 1.05362 1.05905 1.06398 1.07262 1.08187 1.09596 1.10164 1.11127 1.12188 1.12847 1.13518 1.15097 1.16455 1.17702 1.18007 1.19623 1.20283 1.20857 1.21377 1.22471 1.22748 1.23998 1.25159 1.25388 1.26107 1.27661 1.29157 1.30372 1.31550 1.32028 1.34130 1.35778 1.36251 1.36869 1.37989 1.39616 1.40750 1.41958 1.43414 1.44382 1.44487 1.46676 1.47753 1.49064 1.50641 1.50789 1.52702 1.53833 1.55879 1.57948 1.59367 1.60201 1.61475 1.63811 1.66847 1.68204 1.70649 1.70910 1.75599 1.78473 1.80117 1.85762 1.87877 1.89304 1.91001 1.97348 2.03628 2.03805 2.09160 2.10127 2.11828 2.13833 2.14752 2.18655 2.19246 2.35455 2.42583 2.45704 2.47040 2.54153 2.55315 2.57717 2.58981 2.59409 2.61558 2.63070 2.65405 2.66714 2.68675 2.71454 2.75256 2.80119 2.82286 2.83569 2.88977 2.90625 2.92382 2.99114 3.00252 3.01303 3.03326 3.04072 3.10613 3.11662 3.11977 3.13673 3.14812 3.15610 3.17681 3.19223 3.19748 3.21538 3.22537 3.23234 3.24792 3.25730 3.27448 3.28564 3.29399 3.30294 3.32941 3.34257 3.36357 3.38039 3.39822 3.40975 3.47348 3.55526 3.62184 3.62571 3.64263 3.66367 3.67425 3.79068 3.80671 3.81071 3.82109 3.85550 3.87454 3.89360 3.90221 3.92265 3.93540 3.96702 3.98382 4.04085 4.06223 4.11008 4.13256 4.14450 4.15815 4.16684 4.20597 4.20874 4.39234 4.41956 4.44353 4.46364 4.49303 4.49781 4.51653 4.52913 4.54141 4.56918 4.58018 4.59367 4.60932 4.61992 4.63344 4.64327 4.65254 4.66577 4.70189 4.74649 4.75114 4.77206 4.78404 4.83368 4.83518 4.84000 4.85317 4.85387 4.87515 4.91523 4.91590 4.92314 4.93089 4.96500 4.98297 4.99497 5.01970 5.04307 5.06322 5.06609 5.07150 5.08861 5.09089 5.09979 5.11349 5.12357 5.13162 5.13917 5.16510 5.19085 5.21752 5.23421 5.24792 5.27957 5.30102 5.30757 5.31083 5.32378 5.32565 5.34479 5.36188 5.37449 5.41010 5.43677 5.43944 5.44320 5.45236 5.48033 5.49312 5.56170 5.59712 5.61680 5.64632 5.64800 5.66440 5.67987 5.72327 5.73039 5.78604 6.03767 6.25967 6.27892 6.32682 6.39127 6.41931 6.44664 6.50244 6.51127 6.51251 6.51619 6.52944 6.53952 6.54797 6.57129 6.61821 6.62038 6.65554 6.66648 6.73619 6.75525 6.76998 6.79239 6.81361 6.85798 6.86785 6.87496 6.88138 6.88750 6.89900 6.91173 6.94023 6.97436 7.02291 7.04266 7.09383 7.21414 7.21941 7.28381 7.32402 7.32929 7.55657 7.89080 7.90915 14.18526 14.19330 14.20156 14.20274 14.22170 14.22429 14.23752 14.24221 14.24569 14.26571 14.27319 14.28976 14.29968 14.31252 14.32355 14.34481 14.35453 14.46592 14.53208 14.53802 14.54171 14.55382 14.60086 14.67600 14.78614 14.81005 14.88630 14.90762 14.91358 14.94921 15.87059 19.20305 19.20995 19.21633 19.23023 19.23929 19.25320 19.26987 19.27459 19.35393 19.37049 19.40723 19.41974 19.47287 19.48415 19.49889 49.80916 49.82893 49.86394 49.87432 49.89589 49.96853 66.84554 66.93242 66.94582 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 1.189742 -0.452173 -0.410094 -0.374189 -0.871211 0.332508 0.663475 0.253561 0.339033 0.271731 -0.652753 0.239696 -0.575855 0.553475 0.474481 0.538085 -0.583672 0.278250 -0.498070 0.254066 -0.568059 0.323298 0.274674 1.00000 2.1718 0.4316 0.2222 2.2254 23.0095 -39.4336 -50.1023 2.7631 5.3530 -3.2541 45.1849 -17.2581 -27.9268 2.7631 5.3530 -3.2541 187.0316 3.5426 7.2332 -41.9974 -5.0342 67.7365 21.9521 9.9506 -21.8970 25.3484 -404.7594 -386.8465 -274.6320 155.9001 324.0910 -31.1394 -42.1808 63.3149 -2.5909 -320.1169 -329.2513 -102.3204 -50.7889 13.2443 12.8976 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF13 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9442799 RMSD=6.480e-09 Dipole=0.6975487,0.002463,-0.5291674 Quadrupole=22.926545,-21.5398595,-1.3866855,-3.0838688,-19.4607158,2.0164005 PG=C01 [X(B1F3H13O6)] 0 -0.0486346338 -0.3691571292 0.5109143343 0 -0.7846699287 -0.8827602497 -0.5595895471 0 -0.0159011477 1.0326411564 0.4356715275 0 -0.5493677799 -0.7999134634 1.7371232244 0 1.3797860104 -0.8666650959 0.4176933657 0 -1.5249568132 1.918449443 0.6875612627 0 1.8409631321 -0.9627528385 -0.5514861745 0 5.4475186547 -0.0254916756 -2.5984782906 0 -1.9812920402 -0.1338553864 2.9389456354 0 -4.0549901724 0.1387115798 -1.3935345145 0 2.4626056337 -1.1140348538 -1.7513125581 0 1.9456480839 -1.3265932493 -2.53531293 0 -2.4950423548 1.9084564847 0.8505448097 0 -2.6377540744 1.4164543692 1.7476461244 0 3.2335727206 -0.5504300531 -2.0127990183 0 -2.9023768328 1.3458352693 0.0877029605 0 -2.70204197 0.5140540706 2.9280285888 0 -2.9329701971 0.7482207693 3.8334476332 0 4.5697061801 0.3411190398 -2.4460310804 0 4.6398644554 1.2957405462 -2.552599114 0 -3.202884566 0.4125395314 -1.0388961555 0 -2.5638125654 -0.3112984375 -1.1289529847 0 1.5727174414 -1.619616789 0.9908436875