Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF105 water EM64L-G16RevC.01 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 0 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6792,.5476,-.0078;2.1501,-.2785,.9988;.7792,1.4857,.5105;2.7239,1.2085,-.6425;.9971,-.3144,-1.0317;.5145,-1.1563,-.6777;.3491,.2007,-1.6678;-2.6681,.5438,-.3702;-1.9201,-.0949,1.6308;-1.748,-2.3316,2.6594;-.586,.9244,-2.5091;-1.4774,.7679,-2.0903;-.1914,-2.3857,-.223;.4702,-3.0691,-.0685;-.4042,1.8621,-2.3792;-.5718,-2.1936,.664;-2.1644,.7745,1.2648;-1.3168,1.2126,1.1305;-2.8951,.443,-1.3242;-3.4734,1.1871,-1.5198;-1.1957,-1.6918,2.196;-.4554,-1.5165,2.7878; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4237503/Gau-21890.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4237503/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF105 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 5 5 6 7 8 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 21 12 15 19 14 16 21 18 20 22 1.3847 1.3996 1.3896 1.5022 1.0329 1.0439 1.4889 1.4512 1.7263 0.9858 0.9744 1.8424 0.9638 0.9972 0.9639 1.6439 0.9636 0.984 1.7286 0.9635 0.9624 0.9638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A27 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 12 9 9 9 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 12 20 20 10 16 22 16 22 22 110.4429 111.1092 107.9169 109.4965 110.1819 107.6406 116.4982 114.4598 108.7263 104.7311 106.5861 105.3535 108.0003 107.2955 105.0327 108.0406 100.686 103.7309 103.4285 104.8311 105.7029 119.8377 96.9853 109.4282 116.1184 105.4089 108.6443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 17 17 11 13 5 5 17 17 11 13 6 7 8 9 12 16 6 7 8 9 12 16 13 11 19 21 19 21 13 11 19 21 19 21 8 3 1 1 2 1 8 3 1 1 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.1156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.5375 176.3668 170.8153 176.2688 174.667 177.7367 181.7489 182.0935 180.1958 181.4092 177.9277 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 14 14 14 9 9 18 18 8 8 8 18 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 19 19 19 19 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 10 22 9 10 22 12 20 12 20 10 16 22 10 16 22 33.0426 161.423 -87.6165 40.764 153.0421 -78.5774 -97.2479 13.7156 34.0424 145.0059 -79.0951 34.101 149.3628 -97.4411 42.4765 152.4424 -69.1409 40.825 48.1537 176.2599 -64.3128 162.196 -69.6978 49.7295 -94.639 155.6344 13.278 -96.4486 -92.6829 32.9497 144.3702 163.3791 -70.9883 40.4321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 673.7317254256 22 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= 292 RedAO= T EigKep= 1.94D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 34 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00027 0.00062 0.00073 0.00186 0.00285 0.00413 0.00606 0.00700 0.00739 0.01084 0.01831 0.02170 0.02492 0.02858 0.03369 0.03565 0.04217 0.04560 0.04657 0.05556 0.05676 0.06153 0.06222 0.06750 0.07368 0.07650 0.07819 0.08316 0.08828 0.09118 0.09536 0.10286 0.10508 0.11218 0.11566 0.12154 0.12806 0.14065 0.14497 0.22059 0.22709 0.25863 0.27991 0.38089 0.41164 0.42076 0.45790 0.47771 0.49085 0.49406 0.50191 0.52248 0.52911 0.54631 0.54669 0.54824 0.55139 0.55869 0.68953 -2.82553897e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.63929 2.68070 2.64037 2.83289 1.93826 1.94277 2.88304 2.87891 3.31132 1.86537 1.84658 3.48248 1.82615 1.87370 1.82573 3.24880 1.82540 1.85981 3.31907 1.83476 1.82380 1.82677 1.92278 1.94685 1.88187 1.90429 1.91234 1.89524 2.01502 2.01580 1.89727 1.81384 1.90476 1.84405 1.92250 1.88851 1.84516 1.94228 1.78893 1.81791 1.77382 1.83904 1.95666 2.09144 1.54216 1.95831 2.05959 1.84399 1.96168 3.13360 3.16074 3.03509 3.03362 3.01811 3.04244 3.09548 3.20323 3.16211 3.14053 3.22018 3.05781 0.48557 2.72572 -1.60724 0.63291 2.59753 -1.44550 -1.61458 0.34502 0.66799 2.62759 -1.58939 0.43010 2.39247 -1.87122 0.64628 2.60534 -1.34255 0.61652 0.82995 2.96387 -1.13079 2.88812 -1.26114 0.92738 -1.78038 2.47532 0.13647 -1.89101 -1.42235 0.69808 2.66874 2.97696 -1.18579 0.78487 -0.00003 -0.00009 0.00000 0.00014 0.00011 0.00000 -0.00005 0.00004 -0.00003 -0.00002 0.00002 -0.00004 -0.00005 0.00003 0.00000 -0.00008 0.00000 0.00003 0.00004 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 0.00001 -0.00003 0.00005 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00004 -0.00008 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00008 0.00003 0.00005 -0.00000 0.00000 0.00001 -0.00006 -0.00006 0.00003 -0.00001 -0.00004 0.00004 0.00006 -0.00004 0.00001 -0.00002 -0.00007 0.00003 -0.00003 -0.00008 0.00000 -0.00004 -0.00002 -0.00006 0.00005 0.00004 0.00003 0.00002 -0.00005 -0.00006 0.00002 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00005 -0.00005 0.00004 -0.00004 -0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00000 0.00002 0.00001 0.00005 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00000 0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00003 0.00003 -0.00003 0.00003 0.00005 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00005 -0.00001 0.00005 -0.00001 0.00005 0.00009 0.00008 0.00014 0.00014 0.00007 0.00009 0.00003 0.00004 -0.00008 -0.00008 -0.00010 -0.00010 -0.00010 -0.00006 -0.00009 -0.00008 -0.00004 -0.00007 0.00000 0.00000 0.00002 0.00002 0.00007 0.00009 0.00007 0.00006 0.00007 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 -0.00000 0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00003 0.00003 -0.00003 0.00003 0.00005 0.00001 -0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00005 -0.00001 0.00005 -0.00001 0.00005 0.00009 0.00008 0.00014 0.00014 0.00007 0.00009 0.00003 0.00004 -0.00008 -0.00008 -0.00010 -0.00010 -0.00010 -0.00006 -0.00009 -0.00008 -0.00004 -0.00007 0.00000 0.00000 0.00002 0.00002 0.00007 0.00009 0.00007 0.00006 0.00007 0.00006 2.63928 2.68069 2.64037 2.83290 1.93825 1.94277 2.88307 2.87890 3.31135 1.86537 1.84658 3.48250 1.82615 1.87370 1.82574 3.24884 1.82540 1.85981 3.31908 1.83476 1.82381 1.82677 1.92278 1.94686 1.88186 1.90429 1.91234 1.89524 2.01504 2.01581 1.89729 1.81383 1.90477 1.84405 1.92250 1.88853 1.84516 1.94227 1.78895 1.81791 1.77382 1.83903 1.95665 2.09146 1.54219 1.95829 2.05959 1.84399 1.96167 3.13358 3.16071 3.03513 3.03359 3.01815 3.04249 3.09549 3.20323 3.16209 3.14052 3.22021 3.05784 0.48556 2.72577 -1.60726 0.63296 2.59752 -1.44545 -1.61450 0.34510 0.66813 2.62772 -1.58932 0.43019 2.39250 -1.87118 0.64620 2.60526 -1.34265 0.61642 0.82985 2.96381 -1.13088 2.88804 -1.26118 0.92731 -1.78038 2.47532 0.13649 -1.89100 -1.42228 0.69817 2.66881 2.97702 -1.18572 0.78493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000040 0.000303 0.000107 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.831159e-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 5 5 6 7 8 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 21 12 15 19 14 16 21 18 20 22 1.3966 1.4186 1.3972 1.4991 1.0257 1.0281 1.5256 1.5235 1.7523 0.9871 0.9772 1.8429 0.9664 0.9915 0.9661 1.7192 0.966 0.9842 1.7564 0.9709 0.9651 0.9667 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 12 9 9 9 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 12 20 20 10 16 22 16 22 22 110.167 111.5463 107.8233 109.1077 109.5689 108.5894 115.4519 115.4968 108.7055 103.9252 109.1347 105.6564 110.1509 108.2036 105.7198 111.2847 102.4982 104.1587 101.6322 105.369 112.1083 119.8306 88.3595 112.203 118.0057 105.6529 112.3963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 17 17 11 13 5 5 17 17 11 6 7 8 9 12 16 6 7 8 9 12 13 11 19 21 19 21 13 11 19 21 19 8 3 1 1 2 1 8 3 1 1 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.5419 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 181.0971 173.8981 173.8138 172.9252 174.3189 177.3579 183.5316 181.1756 179.939 184.5026 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 14 14 14 9 9 18 18 8 8 8 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 19 19 19 19 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 10 22 9 10 22 12 20 12 20 10 16 22 10 16 27.821 156.1722 -92.0883 36.2629 148.8277 -82.8211 -92.5087 19.768 38.2729 150.5496 -91.0654 24.6431 137.0785 -107.213 37.0289 149.275 -76.9222 35.3239 47.5527 169.8172 -64.7896 165.4773 -72.2582 53.135 -102.0085 141.8253 7.8191 -108.3471 -81.4947 39.9972 152.9076 170.5672 -67.9409 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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) -0.0211676374 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6793,.5476,-.0078;2.1501,-.2785,.9988;.7792,1.4857,.5105;2.7239,1.2085,-.6425;.9971,-.3144,-1.0317;.5146,-1.1563,-.6777;.3491,.2007,-1.6678;-2.6681,.5438,-.3702;-1.9201,-.0949,1.6308;-1.748,-2.3316,2.6594;-.586,.9244,-2.5091;-1.4774,.7679,-2.0903;-.1914,-2.3858,-.223;.4702,-3.0691,-.0685;-.4041,1.8621,-2.3792;-.5718,-2.1936,.664;-2.1644,.7745,1.2648;-1.3168,1.2126,1.1305;-2.8951,.443,-1.3242;-3.4734,1.1871,-1.5198;-1.1957,-1.6918,2.196;-.4554,-1.5165,2.7878; 0.000000 1.384674 0.000000 1.399636 2.286944 0.000000 1.389609 2.287857 2.277771 0.000000 1.502225 2.335343 2.380428 2.335146 0.000000 2.169849 2.501223 2.908964 3.236499 1.032925 0.000000 2.155230 3.253274 2.565400 2.776126 1.043898 1.687901 0.000000 4.362463 5.075969 3.680621 5.439703 3.822011 3.621373 3.302276 0.000000 4.006609 4.123003 3.322542 5.332290 3.955611 3.518958 4.014591 2.229686 0.000000 5.210539 4.708290 5.057302 6.590378 5.022832 4.199594 5.434563 4.277006 2.467891 0.000000 3.395538 4.608518 3.361081 3.810605 2.494667 2.982381 1.451212 3.009132 4.467349 6.218100 0.000000 3.788138 4.878167 3.517391 4.465637 2.900889 3.109040 1.958697 2.103997 3.845393 5.678008 0.997235 0.000000 3.485688 3.378763 4.058142 4.646961 2.521344 1.488894 3.011535 3.839026 3.416550 3.276248 4.042198 3.884143 0.000000 3.813924 3.427689 4.601913 4.869024 2.965487 2.008021 3.642003 4.795150 4.176981 3.592445 4.797985 4.754379 0.963639 0.000000 3.419369 4.745232 3.145267 3.637076 2.918252 3.584665 1.958003 3.301488 4.712554 6.691833 0.963919 1.559695 4.768542 5.515530 0.000000 3.610035 3.344884 3.922508 4.913555 2.977947 2.014018 3.466664 3.599678 2.675301 2.320366 4.448678 4.144532 0.984027 1.545575 5.073267 0.000000 4.055231 4.449093 3.120831 5.265165 4.056429 3.831194 3.904713 1.726288 0.974437 3.430194 4.093378 3.424707 4.011665 4.846906 4.190496 3.421575 0.000000 3.273259 3.776194 2.202744 4.412564 3.515754 3.497799 3.410143 2.127282 1.524352 3.883883 3.723338 3.255290 4.005758 4.792048 3.684132 3.517743 0.963536 0.000000 4.761160 5.600978 4.237221 5.711790 3.975968 3.821214 3.271341 0.985795 3.157858 4.988301 2.639631 1.643878 4.065065 5.023690 3.054812 4.037662 2.710452 3.018051 0.000000 5.407835 6.333603 4.721837 6.259144 4.741054 4.701520 3.950472 1.543959 3.739306 5.729172 3.063431 2.117794 5.021795 5.981112 3.258002 4.961601 3.104401 3.416913 0.962445 0.000000 4.258812 3.824324 4.103438 5.642081 4.138131 3.386758 4.571327 3.708302 1.842399 0.963842 5.417984 4.949999 2.709550 3.130539 5.847229 1.728629 2.808648 3.096064 4.453927 5.223328 0.000000 4.078323 3.394386 3.965295 5.413027 4.259524 3.616653 4.842313 4.371929 2.346228 1.533518 5.833692 5.482611 3.144835 3.380214 6.173792 2.232144 3.238670 3.307025 5.167229 5.913769 0.963849 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.7498,-.1303,-.2896;-1.8954,-1.5053,-.2161;-1.0117,.2231,-1.4251;-2.9864,.5027,-.3247;-1.0398,.3263,.953;-.3454,-.3255,1.3529;-.6071,1.2736,.8802;2.4104,1.1719,-.4575;2.0875,-.9338,-1.1157;2.5367,-3.076,.0245;.0315,2.5695,.7435;.983,2.362,.529;.6616,-1.2286,1.9751;.1884,-1.9018,2.4765;-.3286,2.9709,-.0554;1.1055,-1.7182,1.246;2.0891,-.0858,-1.5956;1.1571,.0742,-1.7803;2.5258,1.9097,.186;2.8999,2.6306,-.3303;1.8038,-2.473,-.1435;1.1278,-3.006,-.5771; 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0.000000 1.396650 0.000000 1.418564 2.308473 0.000000 1.397225 2.310024 2.293947 0.000000 1.499101 2.340862 2.384151 2.352653 0.000000 2.149632 2.460076 2.926923 3.224919 1.025685 0.000000 2.151990 3.240224 2.547217 2.829455 1.028068 1.668922 0.000000 4.237681 4.834461 3.580518 5.400315 3.714851 3.489993 3.247020 0.000000 3.713116 3.635601 3.170033 5.080172 3.728882 3.277668 3.882007 2.295310 0.000000 5.208427 4.528014 5.172754 6.569268 5.086650 4.269339 5.536570 4.325713 2.470156 0.000000 3.492329 4.676495 3.421321 3.992958 2.550396 3.009082 1.523451 3.033721 4.500183 6.392869 0.000000 3.835137 4.879603 3.535057 4.591404 2.933735 3.129490 2.007748 2.148100 3.927459 5.866819 0.991521 0.000000 3.496968 3.334971 4.118284 4.659666 2.550656 1.525638 3.022846 3.684815 3.184942 3.325719 4.058020 3.897343 0.000000 3.920814 3.548613 4.765314 4.943090 3.024609 2.067852 3.645280 4.650385 4.001507 3.692474 4.778582 4.734164 0.965960 0.000000 3.607111 4.914686 3.301066 3.903553 3.024694 3.666953 2.054081 3.400342 4.853868 6.954177 0.966137 1.559991 4.846290 5.577354 0.000000 3.608573 3.210550 4.024652 4.900788 3.019508 2.057733 3.533806 3.566303 2.509108 2.369103 4.566937 4.276184 0.984168 1.554605 5.265284 0.000000 3.677067 3.923510 2.828910 4.952558 3.738865 3.511960 3.673501 1.752278 0.977168 3.427385 4.040678 3.420452 3.734029 4.624063 4.249643 3.242298 0.000000 2.825726 3.222699 1.863138 4.040633 3.119306 3.115918 3.107467 2.179336 1.536774 3.922316 3.642201 3.232850 3.709016 4.553614 3.741862 3.337402 0.970914 0.000000 4.729727 5.461469 4.198624 5.779650 3.959199 3.770495 3.302832 0.987110 3.224903 5.050099 2.704095 1.719189 3.964132 4.900266 3.156692 4.053625 2.735703 3.062679 0.000000 5.440978 6.232455 4.728170 6.425560 4.788338 4.688017 4.062869 1.552681 3.800778 5.712765 3.233473 2.266270 4.918810 5.859227 3.473684 4.954135 3.163263 3.543565 0.965116 0.000000 4.244927 3.594355 4.241487 5.606207 4.196062 3.442583 4.689470 3.825191 1.842851 0.966358 5.638372 5.194443 2.735320 3.194278 6.162141 1.756374 2.816297 3.137995 4.593388 5.312987 0.000000 4.151005 3.242497 4.220671 5.430770 4.387191 3.738919 5.023563 4.538113 2.382640 1.540268 6.123883 5.786703 3.233546 3.528205 6.574962 2.305025 3.290691 3.412546 5.356411 6.068449 0.966687 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.7052,-.2172,-.2183;-1.6225,-1.6091,-.1388;-1.0934,.2416,-1.4131;-3.0317,.2206,-.1864;-.9849,.3537,.966;-.2283,-.2268,1.3436;-.6377,1.3146,.8517;2.2536,1.2391,-.624;1.8224,-.9635,-1.1049;2.6767,-3.0275,-.0506;-.0404,2.7089,.7104;.8864,2.5412,.4005;.9155,-1.0359,1.9474;.5812,-1.6171,2.6427;-.4792,3.1692,-.017;1.272,-1.632,1.2501;1.707,-.1203,-1.5851;.7452,.0109,-1.6068;2.4598,2.0179,-.0536;2.8996,2.651,-.6343;1.8508,-2.5341,-.1413;1.1999,-3.1721,-.4634; 0.8592620 0.7078240 0.5359377 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= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 1.77D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 22 MxSgA2= 22. 1 3.07315531e+00 -1.82063693e+00 1.38308961e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.003661213 -0.004318834 -0.006502299 0.002743639 -0.007026150 0.008093382 -0.007735864 0.005299394 0.003555798 0.006990563 0.005063673 -0.004009437 -0.001139011 -0.000817141 -0.000852693 0.002243229 0.003692042 -0.000433007 0.002469035 -0.001695354 0.002681215 0.000111402 0.000034559 0.002025760 0.001036006 -0.003344789 0.001157529 -0.001652060 -0.001786619 0.001169475 -0.000981080 -0.000130033 -0.003132941 -0.000030643 0.000024622 -0.000322272 -0.001807353 -0.001073886 -0.000833330 0.001760512 -0.002442422 -0.000356933 0.000423541 0.002670856 -0.000508083 -0.000886220 0.000570870 0.001389301 -0.002837529 0.001056016 0.000074653 0.005055271 0.002320298 -0.000893085 -0.000472774 -0.002241030 -0.001259960 -0.002831730 0.001892563 -0.000967796 -0.001203202 0.001596116 -0.002104327 0.002405481 0.000655249 0.002029048 0.008093382 0.002927025 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.590842462763 -783.590844780593 -0.000002317830 -783.590844793056 -0.000000012463 -783.590844799196 -0.000000006140 -783.590844799541 -0.000000000345 -783.590844799572 -0.000000000030 -783.590844800 6 7.810644616327e+02 -3.211780397946e+03 9.710193683200e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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) PT26204.300S Wed Oct 12 15:21:27 2022 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 B F F F O H H H H H O H O H H H O H O H O H 1.009697 -0.442119 -0.434851 -0.436537 -0.960269 0.591392 0.581095 0.416357 0.384941 0.342907 -0.770061 0.487715 -0.761200 0.331850 0.322724 0.459734 -0.664876 0.303709 -0.757546 0.324077 -0.650020 0.321282 -0.00000 -24.65292 -24.64906 -24.64650 -19.16440 -19.14946 -19.13859 -19.13547 -19.12468 -19.12103 -6.86986 -1.20739 -1.16413 -1.16150 -1.06503 -1.03942 -1.02702 -1.02025 -1.01352 -1.00174 -0.59407 -0.58279 -0.55138 -0.54797 -0.54441 -0.54151 -0.53132 -0.52488 -0.51043 -0.49964 -0.44223 -0.43693 -0.42757 -0.42453 -0.41787 -0.40357 -0.40157 -0.39813 -0.38972 -0.38195 -0.37344 -0.36710 -0.34280 -0.34111 -0.33490 -0.32484 -0.32153 -0.00519 0.01876 0.02671 0.03302 0.06078 0.07109 0.07937 0.09184 0.10932 0.11919 0.12773 0.13844 0.13884 0.14606 0.15198 0.15629 0.16727 0.17267 0.18266 0.18877 0.19267 0.20081 0.20713 0.21448 0.21704 0.22417 0.24037 0.24260 0.24335 0.24763 0.25643 0.26223 0.27365 0.27778 0.27944 0.28392 0.29322 0.29879 0.30376 0.30858 0.31399 0.32054 0.32998 0.34545 0.35092 0.36076 0.37233 0.38500 0.38869 0.40788 0.43284 0.44216 0.46123 0.47908 0.48657 0.50203 0.51163 0.52077 0.53347 0.54436 0.54803 0.55982 0.56769 0.58018 0.59576 0.61504 0.62714 0.63466 0.67383 0.68545 0.69418 0.76561 0.90933 0.93661 0.95047 0.96152 0.97335 0.98592 1.00362 1.00786 1.01160 1.04137 1.05517 1.06413 1.06762 1.08500 1.09697 1.09964 1.11295 1.13429 1.14917 1.16994 1.23015 1.24654 1.26685 1.27630 1.28753 1.29305 1.29658 1.31048 1.32016 1.32960 1.34995 1.35696 1.36697 1.37326 1.38738 1.39112 1.40023 1.40730 1.42766 1.43279 1.44917 1.46036 1.48157 1.49070 1.50772 1.51505 1.53757 1.56890 1.58264 1.60740 1.61433 1.64366 1.64729 1.65865 1.69742 1.70530 1.74227 1.77473 1.80345 1.82572 1.86396 1.96044 1.97474 2.00239 2.01247 2.02851 2.03658 2.05376 2.09741 2.12422 2.20793 2.22972 2.26730 2.29706 2.30219 2.32795 2.35566 2.38247 2.39901 2.44690 2.55722 2.58632 2.60238 2.63070 2.64668 2.68966 2.73299 2.74305 2.76334 2.80338 2.85005 2.86678 3.09020 3.09280 3.10127 3.10475 3.11086 3.13618 3.14180 3.15436 3.17189 3.19496 3.22119 3.27078 3.29120 3.29866 3.31405 3.32018 3.35352 3.46624 3.60895 3.67070 3.69138 3.69777 3.73330 3.77273 3.79131 3.80097 3.80150 3.80921 3.82377 3.84611 3.87151 3.87605 3.89700 3.90596 3.92207 3.93024 3.94955 3.95952 3.97346 4.08577 4.23710 4.25266 4.37312 4.63776 4.64725 4.97238 4.99670 5.00345 5.01196 5.04697 5.08634 5.36313 5.39247 5.40241 5.41804 5.45985 5.54709 5.60479 5.65203 5.65465 5.67597 5.72492 5.77462 6.30122 6.31033 6.32369 6.38007 6.41314 6.42956 6.45483 6.58617 6.62740 14.54402 49.86375 49.87539 49.88697 49.92536 49.93082 49.95377 66.82163 66.83614 66.84745 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 B F F F O H H H H H O H O H H H O H O H O H 0.988856 -0.442989 -0.422118 -0.410190 -0.907476 0.571782 0.576791 0.400520 0.399733 0.346895 -0.751825 0.455919 -0.755463 0.337738 0.322533 0.450392 -0.695807 0.298401 -0.748704 0.327463 -0.666789 0.324341 -0.00000 2.93107665e+00 -1.59761320e+00 4.29773844e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.4501 -4.0607 1.0924 8.5549 -73.2497 -32.5239 -64.7160 -12.4478 -3.9088 -12.1062 -16.4198 24.3059 -7.8861 -12.4478 -3.9088 -12.1062 65.2054 -44.0738 25.4190 56.1278 -17.9101 -6.2698 -8.5929 -21.2342 -23.0472 -11.0342 -1212.5645 -603.4138 -419.4076 -54.3146 -32.2837 -119.3260 -81.7471 19.6393 -58.7168 -203.4633 -295.7992 -209.8829 -34.5689 -27.6433 4.1881 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5908448 4.952E-9 6.325E-5 -12.7352831,9.5821596,3.1531236,-5.9533465,-2.7794981,-15.9669889 C01 [X(B1F3H12O6)] -2.2818838 -2.0593751 1.3712273 -0.000029945 0.000163886 0.000135750 -0.000050809 0.000028151 -0.000010038 0.000046497 -0.000055104 -0.000044082 0.000020974 -0.000011338 0.000022912 0.000157859 0.000087162 -0.000147856 -0.000064086 -0.000166813 -0.000032940 -0.000098804 -0.000093254 0.000077019 0.000038036 0.000017852 -0.000020148 -0.000036928 -0.000079453 -0.000000295 -0.000040052 0.000096832 -0.000045044 -0.000032028 0.000024735 0.000002766 -0.000097360 -0.000041585 0.000026268 0.000006990 -0.000027191 -0.000013056 0.000009677 -0.000003328 -0.000009733 0.000023321 -0.000007250 -0.000017272 0.000036889 0.000058495 -0.000005156 -0.000059514 0.000041976 0.000071590 -0.000006184 -0.000014780 -0.000060166 0.000072947 0.000024962 -0.000021675 -0.000003517 -0.000021062 0.000018480 0.000138099 0.000045907 0.000040252 -0.000032060 -0.000068801 0.000032423 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6001,.5982,.0752;1.9036,-.2325,1.1561;.689,1.609,.4759;2.7479,1.1985,-.4487;.9738,-.248,-.9921;.476,-1.0806,-.659;.3704,.2531,-1.6568;-2.6104,.5278,-.3989;-1.7035,-.14,1.6011;-1.783,-2.3297,2.7415;-.5894,.9332,-2.6248;-1.4783,.8153,-2.2017;-.2889,-2.3288,-.2297;.3038,-3.0913,-.208;-.4225,1.8848,-2.6202;-.5917,-2.2,.6978;-1.9012,.7248,1.1913;-1.0276,1.0961,.9872;-2.9117,.4309,-1.3339;-3.5981,1.0991,-1.4519;-1.1462,-1.7504,2.3026;-.4167,-1.6436,2.9278; Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF105 water EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6001,.5982,.0752;1.9036,-.2325,1.1561;.689,1.609,.4759;2.7479,1.1985,-.4487;.9738,-.248,-.9921;.476,-1.0806,-.659;.3704,.2531,-1.6568;-2.6104,.5278,-.3989;-1.7035,-.14,1.6011;-1.783,-2.3297,2.7415;-.5894,.9332,-2.6248;-1.4783,.8153,-2.2017;-.2889,-2.3288,-.2297;.3038,-3.0913,-.208;-.4225,1.8848,-2.6202;-.5917,-2.2,.6978;-1.9012,.7248,1.1913;-1.0276,1.0961,.9872;-2.9117,.4309,-1.3339;-3.5981,1.0991,-1.4519;-1.1462,-1.7504,2.3026;-.4167,-1.6436,2.9278; Optimization 6Agua-BF3 CONF105 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF105/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 5 5 6 7 8 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 21 12 15 19 14 16 21 18 20 22 1.3966 1.4186 1.3972 1.4991 1.0257 1.0281 1.5256 1.5235 1.7523 0.9871 0.9772 1.8429 0.9664 0.9915 0.9661 1.7192 0.966 0.9842 1.7564 0.9709 0.9651 0.9667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A27 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 12 9 9 9 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 12 20 20 10 16 22 16 22 22 110.167 111.5463 107.8233 109.1077 109.5689 108.5894 115.4519 115.4968 108.7055 103.9252 109.1347 105.6564 110.1509 108.2036 105.7198 111.2847 102.4982 104.1587 101.6322 105.369 112.1083 119.8306 88.3595 112.203 118.0057 105.6529 112.3963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 17 17 11 13 5 5 17 17 11 13 6 7 8 9 12 16 6 7 8 9 12 16 13 11 19 21 19 21 13 11 19 21 19 21 8 3 1 1 2 1 8 3 1 1 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.5419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.0971 173.8981 173.8138 172.9252 174.3189 177.3579 183.5316 181.1756 179.939 184.5026 175.1994 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 6 14 14 14 9 9 18 18 8 8 8 18 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 21 21 19 19 19 19 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 10 22 9 10 22 12 20 12 20 10 16 22 10 16 22 27.821 156.1722 -92.0883 36.2629 148.8277 -82.8211 -92.5087 19.768 38.2729 150.5496 -91.0654 24.6431 137.0785 -107.213 37.0289 149.275 -76.9222 35.3239 47.5527 169.8172 -64.7896 165.4773 -72.2582 53.135 -102.0085 141.8253 7.8191 -108.3471 -81.4947 39.9972 152.9076 170.5672 -67.9409 44.9695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00036 0.00054 0.00130 0.00190 0.00228 0.00264 0.00419 0.00587 0.00599 0.00692 0.00763 0.00824 0.01013 0.01030 0.01169 0.01276 0.01371 0.01416 0.01543 0.01619 0.01687 0.01967 0.02103 0.02185 0.02331 0.02623 0.02799 0.03219 0.03459 0.03961 0.05320 0.06128 0.06611 0.06815 0.07057 0.07486 0.09258 0.09708 0.10405 0.14160 0.18486 0.19187 0.27064 0.29241 0.32026 0.34237 0.34703 0.39426 0.41752 0.43800 0.45188 0.47529 0.49436 0.51641 0.52129 0.52382 0.52443 0.52518 0.52721 Angle between NR and scaled steps= 8.55 degrees. Angle between quadratic step and forces= 65.31 degrees. 1 2 3 4 0.06106783 0.00267301 0.00000579 0.00000000 0.00234505 0.00015976 0.00015972 0.00015972 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.63929 2.68070 2.64037 2.83289 1.93826 1.94277 2.88304 2.87891 3.31132 1.86537 1.84658 3.48248 1.82615 1.87370 1.82573 3.24880 1.82540 1.85981 3.31907 1.83476 1.82380 1.82677 1.92278 1.94685 1.88187 1.90429 1.91234 1.89524 2.01502 2.01580 1.89727 1.81384 1.90476 1.84405 1.92250 1.88851 1.84516 1.94228 1.78893 1.81791 1.77382 1.83904 1.95666 2.09144 1.54216 1.95831 2.05959 1.84399 1.96168 3.13360 3.16074 3.03509 3.03362 3.01811 3.04244 3.09548 3.20323 3.16211 3.14053 3.22018 3.05781 0.48557 2.72572 -1.60724 0.63291 2.59753 -1.44550 -1.61458 0.34502 0.66799 2.62759 -1.58939 0.43010 2.39247 -1.87122 0.64628 2.60534 -1.34255 0.61652 0.82995 2.96387 -1.13079 2.88812 -1.26114 0.92738 -1.78038 2.47532 0.13647 -1.89101 -1.42235 0.69808 2.66874 2.97696 -1.18579 0.78487 -0.00003 -0.00009 0.00000 0.00014 0.00011 0.00000 -0.00005 0.00004 -0.00003 -0.00002 0.00002 -0.00004 -0.00005 0.00003 0.00000 -0.00008 0.00000 0.00003 0.00004 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 0.00001 -0.00003 0.00005 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00004 -0.00008 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00008 0.00003 0.00005 -0.00000 0.00000 0.00001 -0.00006 -0.00006 0.00003 -0.00001 -0.00004 0.00004 0.00006 -0.00004 0.00001 -0.00002 -0.00007 0.00003 -0.00003 -0.00008 0.00000 -0.00004 -0.00002 -0.00006 0.00005 0.00004 0.00003 0.00002 -0.00005 -0.00006 0.00002 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00005 -0.00005 0.00004 -0.00004 -0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00000 0.00002 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00109 -0.00194 -0.00024 0.00395 0.00002 -0.00038 0.00198 0.00315 0.00087 0.00007 0.00086 -0.01016 -0.00002 0.00028 -0.00004 -0.00259 -0.00000 -0.00007 0.00872 -0.00025 -0.00004 0.00002 0.00133 -0.00307 0.00136 0.00157 -0.00475 0.00349 -0.00414 0.00119 -0.00997 -0.00111 0.00209 -0.00020 0.00405 -0.01712 -0.00002 -0.02720 -0.01152 0.00116 -0.00119 -0.00010 0.00408 -0.02398 0.02048 0.02482 -0.00154 -0.00004 -0.01766 -0.01650 0.00569 -0.00116 0.03475 -0.00289 -0.01398 0.00468 0.00819 -0.00383 0.01665 -0.00329 0.00631 -0.10056 -0.11823 -0.10024 -0.11791 -0.10144 -0.11911 0.03363 0.03371 0.01704 0.01711 -0.02075 -0.02702 -0.00099 -0.00727 0.02418 0.02486 0.02352 0.02420 -0.00039 -0.01590 -0.03366 -0.00920 -0.02472 -0.04248 0.01807 0.01286 0.00382 -0.00139 -0.01900 -0.01606 -0.02191 -0.00563 -0.00269 -0.00854 0.00109 -0.00194 -0.00024 0.00396 0.00007 -0.00046 0.00204 0.00306 0.00094 0.00014 0.00089 -0.01012 -0.00002 0.00019 -0.00004 -0.00267 -0.00000 -0.00006 0.00873 -0.00025 -0.00004 0.00002 0.00133 -0.00307 0.00137 0.00157 -0.00475 0.00349 -0.00405 0.00098 -0.00997 -0.00145 0.00221 -0.00009 0.00387 -0.01716 0.00012 -0.02709 -0.01110 0.00076 -0.00113 -0.00011 0.00406 -0.02409 0.02056 0.02517 -0.00129 0.00003 -0.01832 -0.01637 0.00565 -0.00097 0.03498 -0.00314 -0.01414 0.00479 0.00828 -0.00384 0.01660 -0.00320 0.00644 -0.10056 -0.11823 -0.10024 -0.11792 -0.10143 -0.11911 0.03379 0.03377 0.01700 0.01698 -0.02053 -0.02695 -0.00100 -0.00742 0.02418 0.02484 0.02356 0.02423 -0.00033 -0.01578 -0.03346 -0.00920 -0.02464 -0.04232 0.01785 0.01257 0.00416 -0.00112 -0.01900 -0.01632 -0.02167 -0.00542 -0.00274 -0.00809 2.64037 2.67876 2.64014 2.83685 1.93833 1.94230 2.88507 2.88196 3.31227 1.86550 1.84747 3.47236 1.82613 1.87389 1.82569 3.24612 1.82540 1.85974 3.32780 1.83451 1.82377 1.82679 1.92411 1.94378 1.88324 1.90586 1.90759 1.89873 2.01096 2.01678 1.88730 1.81239 1.90697 1.84396 1.92637 1.87135 1.84528 1.91520 1.77783 1.81867 1.77268 1.83893 1.96072 2.06735 1.56273 1.98348 2.05830 1.84402 1.94337 3.11723 3.16639 3.03412 3.06860 3.01498 3.02830 3.10027 3.21151 3.15827 3.15713 3.21697 3.06425 0.38501 2.60748 -1.70748 0.51499 2.49610 -1.56461 -1.58079 0.37879 0.68499 2.64456 -1.60992 0.40316 2.39147 -1.87864 0.67045 2.63018 -1.31898 0.64074 0.82962 2.94809 -1.16425 2.87893 -1.28579 0.88506 -1.76253 2.48789 0.14062 -1.89213 -1.44136 0.68176 2.64707 2.97154 -1.18853 0.77678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000040 0.311790 0.061454 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.898704e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 676.1161596742 22 22 22 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) -0.0215154385 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.396650 0.000000 1.418564 2.308473 0.000000 1.397225 2.310024 2.293947 0.000000 1.499101 2.340862 2.384151 2.352653 0.000000 2.149632 2.460076 2.926923 3.224919 1.025685 0.000000 2.151990 3.240224 2.547217 2.829455 1.028068 1.668922 0.000000 4.237681 4.834461 3.580518 5.400315 3.714851 3.489993 3.247020 0.000000 3.713116 3.635601 3.170033 5.080172 3.728882 3.277668 3.882007 2.295310 0.000000 5.208427 4.528014 5.172754 6.569268 5.086650 4.269339 5.536570 4.325713 2.470156 0.000000 3.492329 4.676495 3.421321 3.992958 2.550396 3.009082 1.523451 3.033721 4.500183 6.392869 0.000000 3.835137 4.879603 3.535057 4.591404 2.933735 3.129490 2.007748 2.148100 3.927459 5.866819 0.991521 0.000000 3.496968 3.334971 4.118284 4.659666 2.550656 1.525638 3.022846 3.684815 3.184942 3.325719 4.058020 3.897343 0.000000 3.920814 3.548613 4.765314 4.943090 3.024609 2.067852 3.645280 4.650385 4.001507 3.692474 4.778582 4.734164 0.965960 0.000000 3.607111 4.914686 3.301066 3.903553 3.024694 3.666953 2.054081 3.400342 4.853868 6.954177 0.966137 1.559991 4.846290 5.577354 0.000000 3.608573 3.210550 4.024652 4.900788 3.019508 2.057733 3.533806 3.566303 2.509108 2.369103 4.566937 4.276184 0.984168 1.554605 5.265284 0.000000 3.677067 3.923510 2.828910 4.952558 3.738865 3.511960 3.673501 1.752278 0.977168 3.427385 4.040678 3.420452 3.734029 4.624063 4.249643 3.242298 0.000000 2.825726 3.222699 1.863138 4.040633 3.119306 3.115918 3.107467 2.179336 1.536774 3.922316 3.642201 3.232850 3.709016 4.553614 3.741862 3.337402 0.970914 0.000000 4.729727 5.461469 4.198624 5.779650 3.959199 3.770495 3.302832 0.987110 3.224903 5.050099 2.704095 1.719189 3.964132 4.900266 3.156692 4.053625 2.735703 3.062679 0.000000 5.440978 6.232455 4.728170 6.425560 4.788338 4.688017 4.062869 1.552681 3.800778 5.712765 3.233473 2.266270 4.918810 5.859227 3.473684 4.954135 3.163263 3.543565 0.965116 0.000000 4.244927 3.594355 4.241487 5.606207 4.196062 3.442583 4.689470 3.825191 1.842851 0.966358 5.638372 5.194443 2.735320 3.194278 6.162141 1.756374 2.816297 3.137995 4.593388 5.312987 0.000000 4.151005 3.242497 4.220671 5.430770 4.387191 3.738919 5.023563 4.538113 2.382640 1.540268 6.123883 5.786703 3.233546 3.528205 6.574962 2.305025 3.290691 3.412546 5.356411 6.068449 0.966687 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.7052,-.2172,-.2183;-1.6225,-1.6091,-.1388;-1.0934,.2416,-1.4131;-3.0317,.2206,-.1864;-.9849,.3537,.966;-.2283,-.2268,1.3436;-.6377,1.3146,.8517;2.2536,1.2391,-.624;1.8224,-.9635,-1.1049;2.6767,-3.0275,-.0506;-.0404,2.7089,.7104;.8864,2.5412,.4005;.9155,-1.0359,1.9474;.5812,-1.6171,2.6427;-.4792,3.1692,-.017;1.272,-1.632,1.2501;1.707,-.1203,-1.5851;.7452,.0109,-1.6068;2.4598,2.0179,-.0536;2.8996,2.651,-.6343;1.8508,-2.5341,-.1413;1.1999,-3.1721,-.4634; 0.8592620 0.7078240 0.5359377 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= 292 RedAO= T EigKep= 1.77D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.590844799566 -783.590844800 1 7.810644655116e+02 -3.211780413433e+03 9.710193799281e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.10D+01 1.15D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.53D+00 1.66D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 4.02D-02 2.94D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.17D-04 1.30D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.01D-07 4.33D-05. 47 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.72D-10 1.39D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.66D-13 3.98D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 3.26D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 385 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.846 -1.462 85.382 -0.024 -0.636 77.080 78.473 -1.517 80.479 -0.128 -1.474 72.596 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6631.300S Wed Oct 12 15:35:22 2022 -24.65292 -24.64906 -24.64650 -19.16440 -19.14946 -19.13859 -19.13547 -19.12468 -19.12103 -6.86986 -1.20739 -1.16413 -1.16150 -1.06503 -1.03942 -1.02702 -1.02025 -1.01352 -1.00174 -0.59407 -0.58279 -0.55138 -0.54797 -0.54441 -0.54151 -0.53132 -0.52488 -0.51043 -0.49964 -0.44223 -0.43693 -0.42757 -0.42453 -0.41787 -0.40357 -0.40157 -0.39813 -0.38972 -0.38195 -0.37344 -0.36710 -0.34280 -0.34111 -0.33490 -0.32484 -0.32153 -0.00519 0.01876 0.02671 0.03302 0.06078 0.07109 0.07937 0.09184 0.10932 0.11919 0.12773 0.13844 0.13884 0.14606 0.15198 0.15629 0.16727 0.17267 0.18266 0.18877 0.19267 0.20081 0.20713 0.21448 0.21704 0.22417 0.24037 0.24260 0.24335 0.24763 0.25643 0.26223 0.27365 0.27778 0.27944 0.28392 0.29322 0.29879 0.30376 0.30858 0.31399 0.32054 0.32998 0.34545 0.35092 0.36076 0.37233 0.38500 0.38869 0.40788 0.43284 0.44216 0.46123 0.47908 0.48657 0.50203 0.51163 0.52077 0.53347 0.54436 0.54803 0.55982 0.56769 0.58018 0.59576 0.61504 0.62714 0.63466 0.67383 0.68545 0.69418 0.76561 0.90933 0.93661 0.95047 0.96152 0.97335 0.98592 1.00362 1.00786 1.01160 1.04137 1.05517 1.06413 1.06762 1.08500 1.09697 1.09964 1.11295 1.13429 1.14917 1.16994 1.23015 1.24654 1.26685 1.27630 1.28753 1.29305 1.29658 1.31048 1.32016 1.32960 1.34995 1.35696 1.36697 1.37326 1.38738 1.39112 1.40023 1.40730 1.42766 1.43279 1.44917 1.46036 1.48157 1.49070 1.50772 1.51505 1.53757 1.56890 1.58264 1.60740 1.61433 1.64366 1.64729 1.65865 1.69742 1.70530 1.74227 1.77473 1.80345 1.82572 1.86396 1.96044 1.97474 2.00239 2.01247 2.02851 2.03658 2.05376 2.09741 2.12422 2.20793 2.22972 2.26730 2.29706 2.30219 2.32795 2.35566 2.38247 2.39901 2.44690 2.55722 2.58632 2.60238 2.63070 2.64668 2.68966 2.73299 2.74305 2.76334 2.80338 2.85005 2.86678 3.09020 3.09280 3.10127 3.10475 3.11086 3.13618 3.14180 3.15436 3.17189 3.19496 3.22119 3.27078 3.29120 3.29866 3.31405 3.32018 3.35352 3.46624 3.60895 3.67070 3.69138 3.69777 3.73330 3.77273 3.79131 3.80097 3.80150 3.80921 3.82377 3.84611 3.87151 3.87605 3.89700 3.90596 3.92207 3.93024 3.94955 3.95952 3.97346 4.08577 4.23710 4.25266 4.37312 4.63776 4.64725 4.97238 4.99670 5.00345 5.01196 5.04697 5.08634 5.36313 5.39247 5.40241 5.41804 5.45985 5.54709 5.60479 5.65203 5.65465 5.67597 5.72492 5.77462 6.30122 6.31033 6.32369 6.38007 6.41314 6.42956 6.45483 6.58617 6.62740 14.54402 49.86375 49.87539 49.88697 49.92536 49.93082 49.95377 66.82163 66.83614 66.84745 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 B F F F O H H H H H O H O H H H O H O H O H 0.988856 -0.442990 -0.422118 -0.410190 -0.907476 0.571782 0.576791 0.400520 0.399733 0.346895 -0.751825 0.455919 -0.755463 0.337738 0.322533 0.450392 -0.695807 0.298401 -0.748704 0.327463 -0.666789 0.324341 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.988856 -0.442990 -0.422118 -0.410190 0.241096 0.026628 0.032667 0.002327 -0.020721 0.004447 -0.00000 2.93107659e+00 -1.59761332e+00 4.29773788e-01 8.28463199e+01 -1.46228303e+00 8.53819206e+01 -2.36303279e-02 -6.35527819e-01 7.70799675e+01 -17.3979 -14.5329 -11.2432 -0.0014 0.0002 0.0012 20.3693 24.7771 35.3305 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 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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) 0 1-A -783.5908448 1.501E-9 6.326E-5 0.1590245 0.1781493 -783.4126955 -783.4117513 -783.4807504 -12.7352838,9.5821603,3.1531235,-5.9533464,-2.7794974,-15.9669895 C01 [X(B1F3H12O6)] -2.2818838 -2.0593751 1.3712274 2.4128508 0.0775186 0.0196556 0.048182 2.3082465 0.0778344 0.063369 0.058976 2.2963047 -0.6510795 0.0722074 -0.1360327 0.0939084 -0.8193336 0.3061149 -0.1723661 0.2976908 -1.0225297 -1.0486882 0.2732198 0.1844462 0.2605397 -0.9572966 -0.1768933 0.1663644 -0.154566 -0.6821348 -1.1128167 -0.2826975 0.2011833 -0.2719587 -0.7344502 0.0924001 0.2078121 0.1050512 -0.6785602 -1.158543 -0.2091182 -0.3461401 -0.1951484 -1.485609 0.1419698 -0.3652268 0.1309868 -1.3205917 0.6253269 0.4889789 -0.2031621 0.4790647 1.3485384 -0.3220486 -0.212833 -0.3355733 0.4742615 0.8578817 -0.4052502 0.4997739 -0.4243495 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-0.0916417 0.1398412 0.4113546 -0.0070149 -0.1065331 0.0036622 0.4365218 -1.0852896 -0.1588982 -0.0255112 -0.1793147 -0.7282551 0.0820929 -0.0371937 0.1076329 -1.1428926 0.376328 0.0605339 -0.0002495 0.0752612 0.3461174 -0.0132391 0.0427535 -0.0548449 0.3676439 -0.7749017 0.0949615 0.0887641 0.0971921 -0.9247723 -0.0525569 0.093842 -0.0438792 -0.8895003 0.4064887 -0.0117996 -0.0031482 0.00236 0.4127191 0.0513286 -0.0304159 0.0339068 0.3302004 82.1797041|0.8604283|80.9382104|0.0383376|-4.4026299|82.1902934 -0.000029980 0.000163889 0.000135739 -0.000050817 0.000028176 -0.000010067 0.000046534 -0.000055152 -0.000044096 0.000020954 -0.000011353 0.000022922 0.000157849 0.000087191 -0.000147809 -0.000064066 -0.000166782 -0.000032957 -0.000098781 -0.000093277 0.000077042 0.000038026 0.000017849 -0.000020172 -0.000036923 -0.000079484 -0.000000286 -0.000040056 0.000096824 -0.000045042 -0.000032014 0.000024722 0.000002739 -0.000097391 -0.000041592 0.000026285 0.000006973 -0.000027191 -0.000013075 0.000009693 -0.000003342 -0.000009731 0.000023328 -0.000007227 -0.000017268 0.000036882 0.000058501 -0.000005133 -0.000059547 0.000041994 0.000071598 -0.000006149 -0.000014769 -0.000060179 0.000072951 0.000024979 -0.000021660 -0.000003508 -0.000021075 0.000018484 0.000138098 0.000045914 0.000040239 -0.000032055 -0.000068796 0.000032427 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6001,.5982,.0752;1.9036,-.2325,1.1561;.689,1.609,.4759;2.7479,1.1985,-.4487;.9738,-.248,-.9921;.476,-1.0806,-.659;.3704,.2531,-1.6568;-2.6104,.5278,-.3989;-1.7035,-.14,1.6011;-1.783,-2.3297,2.7415;-.5894,.9332,-2.6248;-1.4783,.8153,-2.2017;-.2889,-2.3288,-.2297;.3038,-3.0913,-.208;-.4225,1.8848,-2.6202;-.5917,-2.2,.6978;-1.9012,.7248,1.1913;-1.0276,1.0961,.9872;-2.9117,.4309,-1.3339;-3.5981,1.0991,-1.4519;-1.1462,-1.7504,2.3026;-.4167,-1.6436,2.9278; Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6001,.5982,.0752;1.9036,-.2325,1.1561;.689,1.609,.4759;2.7479,1.1985,-.4487;.9738,-.248,-.9921;.476,-1.0806,-.659;.3704,.2531,-1.6568;-2.6104,.5278,-.3989;-1.7035,-.14,1.6011;-1.783,-2.3297,2.7415;-.5894,.9332,-2.6248;-1.4783,.8153,-2.2017;-.2889,-2.3288,-.2297;.3038,-3.0913,-.208;-.4225,1.8848,-2.6202;-.5917,-2.2,.6978;-1.9012,.7248,1.1913;-1.0276,1.0961,.9872;-2.9117,.4309,-1.3339;-3.5981,1.0991,-1.4519;-1.1462,-1.7504,2.3026;-.4167,-1.6436,2.9278; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF105 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 676.1161596742 22 22 22 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) -0.0215154385 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396650 0.000000 1.418564 2.308473 0.000000 1.397225 2.310024 2.293947 0.000000 1.499101 2.340862 2.384151 2.352653 0.000000 2.149632 2.460076 2.926923 3.224919 1.025685 0.000000 2.151990 3.240224 2.547217 2.829455 1.028068 1.668922 0.000000 4.237681 4.834461 3.580518 5.400315 3.714851 3.489993 3.247020 0.000000 3.713116 3.635601 3.170033 5.080172 3.728882 3.277668 3.882007 2.295310 0.000000 5.208427 4.528014 5.172754 6.569268 5.086650 4.269339 5.536570 4.325713 2.470156 0.000000 3.492329 4.676495 3.421321 3.992958 2.550396 3.009082 1.523451 3.033721 4.500183 6.392869 0.000000 3.835137 4.879603 3.535057 4.591404 2.933735 3.129490 2.007748 2.148100 3.927459 5.866819 0.991521 0.000000 3.496968 3.334971 4.118284 4.659666 2.550656 1.525638 3.022846 3.684815 3.184942 3.325719 4.058020 3.897343 0.000000 3.920814 3.548613 4.765314 4.943090 3.024609 2.067852 3.645280 4.650385 4.001507 3.692474 4.778582 4.734164 0.965960 0.000000 3.607111 4.914686 3.301066 3.903553 3.024694 3.666953 2.054081 3.400342 4.853868 6.954177 0.966137 1.559991 4.846290 5.577354 0.000000 3.608573 3.210550 4.024652 4.900788 3.019508 2.057733 3.533806 3.566303 2.509108 2.369103 4.566937 4.276184 0.984168 1.554605 5.265284 0.000000 3.677067 3.923510 2.828910 4.952558 3.738865 3.511960 3.673501 1.752278 0.977168 3.427385 4.040678 3.420452 3.734029 4.624063 4.249643 3.242298 0.000000 2.825726 3.222699 1.863138 4.040633 3.119306 3.115918 3.107467 2.179336 1.536774 3.922316 3.642201 3.232850 3.709016 4.553614 3.741862 3.337402 0.970914 0.000000 4.729727 5.461469 4.198624 5.779650 3.959199 3.770495 3.302832 0.987110 3.224903 5.050099 2.704095 1.719189 3.964132 4.900266 3.156692 4.053625 2.735703 3.062679 0.000000 5.440978 6.232455 4.728170 6.425560 4.788338 4.688017 4.062869 1.552681 3.800778 5.712765 3.233473 2.266270 4.918810 5.859227 3.473684 4.954135 3.163263 3.543565 0.965116 0.000000 4.244927 3.594355 4.241487 5.606207 4.196062 3.442583 4.689470 3.825191 1.842851 0.966358 5.638372 5.194443 2.735320 3.194278 6.162141 1.756374 2.816297 3.137995 4.593388 5.312987 0.000000 4.151005 3.242497 4.220671 5.430770 4.387191 3.738919 5.023563 4.538113 2.382640 1.540268 6.123883 5.786703 3.233546 3.528205 6.574962 2.305025 3.290691 3.412546 5.356411 6.068449 0.966687 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.7052,-.2172,-.2183;-1.6225,-1.6091,-.1388;-1.0934,.2416,-1.4131;-3.0317,.2206,-.1864;-.9849,.3537,.966;-.2283,-.2268,1.3436;-.6377,1.3146,.8517;2.2536,1.2391,-.624;1.8224,-.9635,-1.1049;2.6767,-3.0275,-.0506;-.0404,2.7089,.7104;.8864,2.5412,.4005;.9155,-1.0359,1.9474;.5812,-1.6171,2.6427;-.4792,3.1692,-.017;1.272,-1.632,1.2501;1.707,-.1203,-1.5851;.7452,.0109,-1.6068;2.4598,2.0179,-.0536;2.8996,2.651,-.6343;1.8508,-2.5341,-.1413;1.1999,-3.1721,-.4634; 0.8592620 0.7078240 0.5359377 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= 292 RedAO= T EigKep= 1.77D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.590844799581 -783.590844800 1 7.810644588801e+02 -3.211780408947e+03 9.710193820740e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. PT137.100S Wed Oct 12 15:35:41 2022 -24.65292 -24.64906 -24.64650 -19.16440 -19.14946 -19.13859 -19.13547 -19.12468 -19.12103 -6.86986 -1.20739 -1.16413 -1.16150 -1.06503 -1.03942 -1.02702 -1.02025 -1.01352 -1.00174 -0.59407 -0.58279 -0.55138 -0.54797 -0.54441 -0.54151 -0.53132 -0.52488 -0.51043 -0.49964 -0.44223 -0.43693 -0.42757 -0.42453 -0.41787 -0.40357 -0.40157 -0.39813 -0.38972 -0.38195 -0.37344 -0.36710 -0.34280 -0.34111 -0.33490 -0.32484 -0.32153 -0.00519 0.01876 0.02671 0.03302 0.06078 0.07109 0.07937 0.09184 0.10932 0.11919 0.12773 0.13844 0.13884 0.14606 0.15198 0.15629 0.16727 0.17267 0.18266 0.18877 0.19267 0.20081 0.20713 0.21448 0.21704 0.22417 0.24037 0.24260 0.24335 0.24763 0.25643 0.26223 0.27365 0.27778 0.27944 0.28392 0.29322 0.29879 0.30376 0.30858 0.31399 0.32054 0.32998 0.34545 0.35092 0.36076 0.37233 0.38500 0.38869 0.40788 0.43284 0.44216 0.46123 0.47908 0.48657 0.50203 0.51163 0.52077 0.53347 0.54436 0.54803 0.55982 0.56769 0.58018 0.59576 0.61504 0.62714 0.63466 0.67383 0.68545 0.69418 0.76561 0.90933 0.93661 0.95047 0.96152 0.97335 0.98592 1.00362 1.00786 1.01160 1.04137 1.05517 1.06413 1.06762 1.08500 1.09697 1.09964 1.11295 1.13429 1.14917 1.16994 1.23015 1.24654 1.26685 1.27630 1.28753 1.29305 1.29658 1.31048 1.32016 1.32960 1.34995 1.35696 1.36697 1.37326 1.38738 1.39112 1.40023 1.40730 1.42766 1.43279 1.44917 1.46036 1.48157 1.49070 1.50772 1.51505 1.53757 1.56890 1.58264 1.60740 1.61433 1.64366 1.64729 1.65865 1.69742 1.70530 1.74227 1.77473 1.80345 1.82572 1.86396 1.96044 1.97474 2.00239 2.01247 2.02851 2.03658 2.05376 2.09741 2.12422 2.20793 2.22972 2.26730 2.29706 2.30219 2.32795 2.35566 2.38247 2.39901 2.44690 2.55722 2.58632 2.60238 2.63070 2.64668 2.68966 2.73299 2.74305 2.76334 2.80338 2.85005 2.86678 3.09020 3.09280 3.10127 3.10475 3.11086 3.13618 3.14180 3.15436 3.17189 3.19496 3.22119 3.27078 3.29120 3.29866 3.31405 3.32018 3.35352 3.46624 3.60895 3.67070 3.69138 3.69777 3.73330 3.77273 3.79131 3.80097 3.80150 3.80921 3.82377 3.84611 3.87151 3.87605 3.89700 3.90596 3.92207 3.93024 3.94955 3.95952 3.97346 4.08577 4.23710 4.25266 4.37312 4.63776 4.64725 4.97238 4.99670 5.00345 5.01196 5.04697 5.08634 5.36313 5.39247 5.40241 5.41804 5.45985 5.54709 5.60479 5.65203 5.65465 5.67597 5.72492 5.77462 6.30122 6.31033 6.32369 6.38007 6.41314 6.42956 6.45483 6.58617 6.62740 14.54402 49.86375 49.87539 49.88697 49.92536 49.93082 49.95377 66.82163 66.83614 66.84745 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 B F F F O H H H H H O H O H H H O H O H O H 0.988856 -0.442989 -0.422118 -0.410190 -0.907477 0.571782 0.576791 0.400520 0.399733 0.346895 -0.751825 0.455919 -0.755463 0.337738 0.322533 0.450392 -0.695807 0.298401 -0.748704 0.327463 -0.666789 0.324341 -0.00000 7.4501 -4.0607 1.0924 8.5549 -73.2497 -32.5239 -64.7160 -12.4478 -3.9088 -12.1062 -16.4198 24.3059 -7.8861 -12.4478 -3.9088 -12.1062 65.2054 -44.0738 25.4190 56.1278 -17.9101 -6.2698 -8.5929 -21.2342 -23.0472 -11.0342 -1212.5645 -603.4138 -419.4076 -54.3146 -32.2837 -119.3260 -81.7471 19.6393 -58.7168 -203.4633 -295.7992 -209.8829 -34.5689 -27.6433 4.1881 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Wavefunction 6Agua-BF3 CONF105 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5908448 RMSD=1.882e-09 Dipole=-2.2818838,-2.059375,1.3712273 Quadrupole=-12.7352823,9.5821588,3.1531235,-5.9533466,-2.7794983,-15.9669887 PG=C01 [X(B1F3H12O6)] 0 1.6001205303 0.5981799383 0.0751792111 0 1.9035930291 -0.232540549 1.1561226518 0 0.6890166276 1.6089538196 0.4758644848 0 2.7478933878 1.1985376296 -0.4486773066 0 0.9738240924 -0.2479509537 -0.9921157997 0 0.475990545 -1.0805650338 -0.6590305222 0 0.3704448838 0.253061583 -1.6568288273 0 -2.6103712721 0.5277716767 -0.3988899234 0 -1.703482857 -0.1399967377 1.6011322277 0 -1.7830467286 -2.3297231778 2.7415006953 0 -0.589412482 0.9331609175 -2.6248385131 0 -1.4783393402 0.8153413114 -2.2017050209 0 -0.2889261789 -2.3288216066 -0.2296962029 0 0.3037631698 -3.0912700065 -0.2080134427 0 -0.4225004537 1.8847593132 -2.6201811055 0 -0.5917311793 -2.2000144977 0.6978296642 0 -1.9011748094 0.7247653772 1.1913021084 0 -1.027604615 1.0961218022 0.9872325032 0 -2.9117451018 0.430885726 -1.3338622425 0 -3.5980831982 1.0990547056 -1.4519238638 0 -1.1461672195 -1.7504105429 2.3026055332 0 -0.4166687901 -1.6436371145 2.9278379873 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6001,.5982,.0752;1.9036,-.2325,1.1561;.689,1.609,.4759;2.7479,1.1985,-.4487;.9738,-.248,-.9921;.476,-1.0806,-.659;.3704,.2531,-1.6568;-2.6104,.5278,-.3989;-1.7035,-.14,1.6011;-1.783,-2.3297,2.7415;-.5894,.9332,-2.6248;-1.4783,.8153,-2.2017;-.2889,-2.3288,-.2297;.3038,-3.0913,-.208;-.4225,1.8848,-2.6202;-.5917,-2.2,.6978;-1.9012,.7248,1.1913;-1.0276,1.0961,.9872;-2.9117,.4309,-1.3339;-3.5981,1.0991,-1.4519;-1.1462,-1.7504,2.3026;-.4167,-1.6436,2.9278; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF105 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 676.1161596742 22 22 22 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) -0.0215154385 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396650 0.000000 1.418564 2.308473 0.000000 1.397225 2.310024 2.293947 0.000000 1.499101 2.340862 2.384151 2.352653 0.000000 2.149632 2.460076 2.926923 3.224919 1.025685 0.000000 2.151990 3.240224 2.547217 2.829455 1.028068 1.668922 0.000000 4.237681 4.834461 3.580518 5.400315 3.714851 3.489993 3.247020 0.000000 3.713116 3.635601 3.170033 5.080172 3.728882 3.277668 3.882007 2.295310 0.000000 5.208427 4.528014 5.172754 6.569268 5.086650 4.269339 5.536570 4.325713 2.470156 0.000000 3.492329 4.676495 3.421321 3.992958 2.550396 3.009082 1.523451 3.033721 4.500183 6.392869 0.000000 3.835137 4.879603 3.535057 4.591404 2.933735 3.129490 2.007748 2.148100 3.927459 5.866819 0.991521 0.000000 3.496968 3.334971 4.118284 4.659666 2.550656 1.525638 3.022846 3.684815 3.184942 3.325719 4.058020 3.897343 0.000000 3.920814 3.548613 4.765314 4.943090 3.024609 2.067852 3.645280 4.650385 4.001507 3.692474 4.778582 4.734164 0.965960 0.000000 3.607111 4.914686 3.301066 3.903553 3.024694 3.666953 2.054081 3.400342 4.853868 6.954177 0.966137 1.559991 4.846290 5.577354 0.000000 3.608573 3.210550 4.024652 4.900788 3.019508 2.057733 3.533806 3.566303 2.509108 2.369103 4.566937 4.276184 0.984168 1.554605 5.265284 0.000000 3.677067 3.923510 2.828910 4.952558 3.738865 3.511960 3.673501 1.752278 0.977168 3.427385 4.040678 3.420452 3.734029 4.624063 4.249643 3.242298 0.000000 2.825726 3.222699 1.863138 4.040633 3.119306 3.115918 3.107467 2.179336 1.536774 3.922316 3.642201 3.232850 3.709016 4.553614 3.741862 3.337402 0.970914 0.000000 4.729727 5.461469 4.198624 5.779650 3.959199 3.770495 3.302832 0.987110 3.224903 5.050099 2.704095 1.719189 3.964132 4.900266 3.156692 4.053625 2.735703 3.062679 0.000000 5.440978 6.232455 4.728170 6.425560 4.788338 4.688017 4.062869 1.552681 3.800778 5.712765 3.233473 2.266270 4.918810 5.859227 3.473684 4.954135 3.163263 3.543565 0.965116 0.000000 4.244927 3.594355 4.241487 5.606207 4.196062 3.442583 4.689470 3.825191 1.842851 0.966358 5.638372 5.194443 2.735320 3.194278 6.162141 1.756374 2.816297 3.137995 4.593388 5.312987 0.000000 4.151005 3.242497 4.220671 5.430770 4.387191 3.738919 5.023563 4.538113 2.382640 1.540268 6.123883 5.786703 3.233546 3.528205 6.574962 2.305025 3.290691 3.412546 5.356411 6.068449 0.966687 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.7052,-.2172,-.2183;-1.6225,-1.6091,-.1388;-1.0934,.2416,-1.4131;-3.0317,.2206,-.1864;-.9849,.3537,.966;-.2283,-.2268,1.3436;-.6377,1.3146,.8517;2.2536,1.2391,-.624;1.8224,-.9635,-1.1049;2.6767,-3.0275,-.0506;-.0404,2.7089,.7104;.8864,2.5412,.4005;.9155,-1.0359,1.9474;.5812,-1.6171,2.6427;-.4792,3.1692,-.017;1.272,-1.632,1.2501;1.707,-.1203,-1.5851;.7452,.0109,-1.6068;2.4598,2.0179,-.0536;2.8996,2.651,-.6343;1.8508,-2.5341,-.1413;1.1999,-3.1721,-.4634; 0.8592620 0.7078240 0.5359377 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= 292 RedAO= T EigKep= 1.77D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.590844799581 -783.590844800 1 7.810644588801e+02 -3.211780408947e+03 9.710193820740e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. 1 Singlet-A 7.7573 159.83 0.0304 0.000 45 47 -0.14992 46 47 0.67197 -783.305770631 2 Singlet-A 7.9025 156.89 0.0470 0.000 45 47 0.65245 45 49 0.16020 46 47 0.14093 3 Singlet-A 8.1166 152.75 0.0305 0.000 43 47 -0.10542 43 48 0.12239 44 47 0.66064 44 48 0.11475 4 Singlet-A 8.2143 150.94 0.0820 0.000 42 47 0.63065 42 48 -0.22683 43 47 0.15712 5 Singlet-A 8.2643 150.02 0.0808 0.000 42 47 -0.15270 43 47 0.63935 44 48 0.19374 6 Singlet-A 8.5816 144.48 0.0033 0.000 46 48 0.67409 46 49 0.12942 7 Singlet-A 8.6730 142.95 0.0289 0.000 45 47 -0.16870 45 48 0.60358 45 49 0.25278 45 51 0.11061 8 Singlet-A 8.8392 140.27 0.0352 0.000 41 47 0.13633 43 47 -0.11482 44 47 -0.12007 44 48 0.35380 45 49 0.10555 46 48 -0.11057 46 49 0.48408 46 51 0.10007 9 Singlet-A 8.8496 140.10 0.0021 0.000 41 47 0.18368 43 47 -0.12849 44 47 -0.11273 44 48 0.46019 44 49 0.10332 45 48 0.12561 46 48 0.10926 46 49 -0.39081 10 Singlet-A 8.9193 139.01 0.0164 0.000 45 47 -0.11658 45 48 -0.28582 45 49 0.55799 45 51 0.16501 46 49 -0.16179 11 Singlet-A 9.0029 137.72 0.0044 0.000 41 47 0.42184 43 48 -0.22756 44 48 -0.12650 45 50 -0.10658 46 50 0.45579 12 Singlet-A 9.0102 137.60 0.0127 0.000 41 47 -0.38342 42 48 -0.10746 43 48 0.23080 44 48 0.10458 46 50 0.47815 13 Singlet-A 9.0915 136.37 0.0010 0.000 40 47 0.12698 41 47 0.24847 42 48 0.16220 43 48 0.55012 44 48 -0.18938 14 Singlet-A 9.1040 136.19 0.0223 0.000 40 47 0.17480 41 47 -0.16229 42 47 0.22119 42 48 0.55742 42 51 0.11389 43 48 -0.13812 46 50 0.10452 15 Singlet-A 9.1596 135.36 0.0005 0.000 45 50 0.67372 46 50 0.13633 16 Singlet-A 9.1935 134.86 0.0133 0.000 40 47 0.63656 42 48 -0.18880 44 49 -0.12370 17 Singlet-A 9.2084 134.64 0.0031 0.000 40 47 0.11365 41 47 -0.11102 44 48 -0.11482 44 49 0.63620 44 50 -0.15567 18 Singlet-A 9.2758 133.66 0.0109 0.000 43 48 -0.14608 43 49 0.12664 43 50 -0.33082 44 49 0.12609 44 50 0.54751 19 Singlet-A 9.3848 132.11 0.0030 0.000 39 47 0.11314 43 49 0.58798 43 50 -0.17369 44 49 -0.11395 44 50 -0.24214 20 Singlet-A 9.3957 131.96 0.0340 0.000 39 47 0.63100 40 49 -0.11742 42 49 -0.13138 43 50 0.13401 PT5706.100S Wed Oct 12 15:47:35 2022 -24.65292 -24.64906 -24.64650 -19.16440 -19.14946 -19.13859 -19.13547 -19.12468 -19.12103 -6.86986 -1.20739 -1.16413 -1.16150 -1.06503 -1.03942 -1.02702 -1.02025 -1.01352 -1.00174 -0.59407 -0.58279 -0.55138 -0.54797 -0.54441 -0.54151 -0.53132 -0.52488 -0.51043 -0.49964 -0.44223 -0.43693 -0.42757 -0.42453 -0.41787 -0.40357 -0.40157 -0.39813 -0.38972 -0.38195 -0.37344 -0.36710 -0.34280 -0.34111 -0.33490 -0.32484 -0.32153 -0.00519 0.01876 0.02671 0.03302 0.06078 0.07109 0.07937 0.09184 0.10932 0.11919 0.12773 0.13844 0.13884 0.14606 0.15198 0.15629 0.16727 0.17267 0.18266 0.18877 0.19267 0.20081 0.20713 0.21448 0.21704 0.22417 0.24037 0.24260 0.24335 0.24763 0.25643 0.26223 0.27365 0.27778 0.27944 0.28392 0.29322 0.29879 0.30376 0.30858 0.31399 0.32054 0.32998 0.34545 0.35092 0.36076 0.37233 0.38500 0.38869 0.40788 0.43284 0.44216 0.46123 0.47908 0.48657 0.50203 0.51163 0.52077 0.53347 0.54436 0.54803 0.55982 0.56769 0.58018 0.59576 0.61504 0.62714 0.63466 0.67383 0.68545 0.69418 0.76561 0.90933 0.93661 0.95047 0.96152 0.97335 0.98592 1.00362 1.00786 1.01160 1.04137 1.05517 1.06413 1.06762 1.08500 1.09697 1.09964 1.11295 1.13429 1.14917 1.16994 1.23015 1.24654 1.26685 1.27630 1.28753 1.29305 1.29658 1.31048 1.32016 1.32960 1.34995 1.35696 1.36697 1.37326 1.38738 1.39112 1.40023 1.40730 1.42766 1.43279 1.44917 1.46036 1.48157 1.49070 1.50772 1.51505 1.53757 1.56890 1.58264 1.60740 1.61433 1.64366 1.64729 1.65865 1.69742 1.70530 1.74227 1.77473 1.80345 1.82572 1.86396 1.96044 1.97474 2.00239 2.01247 2.02851 2.03658 2.05376 2.09741 2.12422 2.20793 2.22972 2.26730 2.29706 2.30219 2.32795 2.35566 2.38247 2.39901 2.44690 2.55722 2.58632 2.60238 2.63070 2.64668 2.68966 2.73299 2.74305 2.76334 2.80338 2.85005 2.86678 3.09020 3.09280 3.10127 3.10475 3.11086 3.13618 3.14180 3.15436 3.17189 3.19496 3.22119 3.27078 3.29120 3.29866 3.31405 3.32018 3.35352 3.46624 3.60895 3.67070 3.69138 3.69777 3.73330 3.77273 3.79131 3.80097 3.80150 3.80921 3.82377 3.84611 3.87151 3.87605 3.89700 3.90596 3.92207 3.93024 3.94955 3.95952 3.97346 4.08577 4.23710 4.25266 4.37312 4.63776 4.64725 4.97238 4.99670 5.00345 5.01196 5.04697 5.08634 5.36313 5.39247 5.40241 5.41804 5.45985 5.54709 5.60479 5.65203 5.65465 5.67597 5.72492 5.77462 6.30122 6.31033 6.32369 6.38007 6.41314 6.42956 6.45483 6.58617 6.62740 14.54402 49.86375 49.87539 49.88697 49.92536 49.93082 49.95377 66.82163 66.83614 66.84745 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 B F F F O H H H H H O H O H H H O H O H O H 0.988856 -0.442989 -0.422118 -0.410190 -0.907477 0.571782 0.576791 0.400520 0.399733 0.346895 -0.751825 0.455919 -0.755463 0.337738 0.322533 0.450392 -0.695807 0.298401 -0.748704 0.327463 -0.666789 0.324341 -0.00000 7.4501 -4.0607 1.0924 8.5549 -73.2497 -32.5239 -64.7160 -12.4478 -3.9088 -12.1062 -16.4198 24.3059 -7.8861 -12.4478 -3.9088 -12.1062 65.2054 -44.0738 25.4190 56.1278 -17.9101 -6.2698 -8.5929 -21.2342 -23.0472 -11.0342 -1212.5645 -603.4138 -419.4076 -54.3146 -32.2837 -119.3260 -81.7471 19.6393 -58.7168 -203.4633 -295.7992 -209.8829 -34.5689 -27.6433 4.1881 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Electronic spectrum 6Agua-BF3 CONF105 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5908448 RMSD=1.882e-09 PG=C01 [X(B1F3H12O6)] 0 1.6001205303 0.5981799383 0.0751792111 0 1.9035930291 -0.232540549 1.1561226518 0 0.6890166276 1.6089538196 0.4758644848 0 2.7478933878 1.1985376296 -0.4486773066 0 0.9738240924 -0.2479509537 -0.9921157997 0 0.475990545 -1.0805650338 -0.6590305222 0 0.3704448838 0.253061583 -1.6568288273 0 -2.6103712721 0.5277716767 -0.3988899234 0 -1.703482857 -0.1399967377 1.6011322277 0 -1.7830467286 -2.3297231778 2.7415006953 0 -0.589412482 0.9331609175 -2.6248385131 0 -1.4783393402 0.8153413114 -2.2017050209 0 -0.2889261789 -2.3288216066 -0.2296962029 0 0.3037631698 -3.0912700065 -0.2080134427 0 -0.4225004537 1.8847593132 -2.6201811055 0 -0.5917311793 -2.2000144977 0.6978296642 0 -1.9011748094 0.7247653772 1.1913021084 0 -1.027604615 1.0961218022 0.9872325032 0 -2.9117451018 0.430885726 -1.3338622425 0 -3.5980831982 1.0990547056 -1.4519238638 0 -1.1461672195 -1.7504105429 2.3026055332 0 -0.4166687901 -1.6436371145 2.9278379873 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6001,.5982,.0752;1.9036,-.2325,1.1561;.689,1.609,.4759;2.7479,1.1985,-.4487;.9738,-.248,-.9921;.476,-1.0806,-.659;.3704,.2531,-1.6568;-2.6104,.5278,-.3989;-1.7035,-.14,1.6011;-1.783,-2.3297,2.7415;-.5894,.9332,-2.6248;-1.4783,.8153,-2.2017;-.2889,-2.3288,-.2297;.3038,-3.0913,-.208;-.4225,1.8848,-2.6202;-.5917,-2.2,.6978;-1.9012,.7248,1.1913;-1.0276,1.0961,.9872;-2.9117,.4309,-1.3339;-3.5981,1.0991,-1.4519;-1.1462,-1.7504,2.3026;-.4167,-1.6436,2.9278; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF105 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 676.1161596742 22 22 22 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) -0.0215154385 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.396650 0.000000 1.418564 2.308473 0.000000 1.397225 2.310024 2.293947 0.000000 1.499101 2.340862 2.384151 2.352653 0.000000 2.149632 2.460076 2.926923 3.224919 1.025685 0.000000 2.151990 3.240224 2.547217 2.829455 1.028068 1.668922 0.000000 4.237681 4.834461 3.580518 5.400315 3.714851 3.489993 3.247020 0.000000 3.713116 3.635601 3.170033 5.080172 3.728882 3.277668 3.882007 2.295310 0.000000 5.208427 4.528014 5.172754 6.569268 5.086650 4.269339 5.536570 4.325713 2.470156 0.000000 3.492329 4.676495 3.421321 3.992958 2.550396 3.009082 1.523451 3.033721 4.500183 6.392869 0.000000 3.835137 4.879603 3.535057 4.591404 2.933735 3.129490 2.007748 2.148100 3.927459 5.866819 0.991521 0.000000 3.496968 3.334971 4.118284 4.659666 2.550656 1.525638 3.022846 3.684815 3.184942 3.325719 4.058020 3.897343 0.000000 3.920814 3.548613 4.765314 4.943090 3.024609 2.067852 3.645280 4.650385 4.001507 3.692474 4.778582 4.734164 0.965960 0.000000 3.607111 4.914686 3.301066 3.903553 3.024694 3.666953 2.054081 3.400342 4.853868 6.954177 0.966137 1.559991 4.846290 5.577354 0.000000 3.608573 3.210550 4.024652 4.900788 3.019508 2.057733 3.533806 3.566303 2.509108 2.369103 4.566937 4.276184 0.984168 1.554605 5.265284 0.000000 3.677067 3.923510 2.828910 4.952558 3.738865 3.511960 3.673501 1.752278 0.977168 3.427385 4.040678 3.420452 3.734029 4.624063 4.249643 3.242298 0.000000 2.825726 3.222699 1.863138 4.040633 3.119306 3.115918 3.107467 2.179336 1.536774 3.922316 3.642201 3.232850 3.709016 4.553614 3.741862 3.337402 0.970914 0.000000 4.729727 5.461469 4.198624 5.779650 3.959199 3.770495 3.302832 0.987110 3.224903 5.050099 2.704095 1.719189 3.964132 4.900266 3.156692 4.053625 2.735703 3.062679 0.000000 5.440978 6.232455 4.728170 6.425560 4.788338 4.688017 4.062869 1.552681 3.800778 5.712765 3.233473 2.266270 4.918810 5.859227 3.473684 4.954135 3.163263 3.543565 0.965116 0.000000 4.244927 3.594355 4.241487 5.606207 4.196062 3.442583 4.689470 3.825191 1.842851 0.966358 5.638372 5.194443 2.735320 3.194278 6.162141 1.756374 2.816297 3.137995 4.593388 5.312987 0.000000 4.151005 3.242497 4.220671 5.430770 4.387191 3.738919 5.023563 4.538113 2.382640 1.540268 6.123883 5.786703 3.233546 3.528205 6.574962 2.305025 3.290691 3.412546 5.356411 6.068449 0.966687 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.7052,-.2172,-.2183;-1.6225,-1.6091,-.1388;-1.0934,.2416,-1.4131;-3.0317,.2206,-.1864;-.9849,.3537,.966;-.2283,-.2268,1.3436;-.6377,1.3146,.8517;2.2536,1.2391,-.624;1.8224,-.9635,-1.1049;2.6767,-3.0275,-.0506;-.0404,2.7089,.7104;.8864,2.5412,.4005;.9155,-1.0359,1.9474;.5812,-1.6171,2.6427;-.4792,3.1692,-.017;1.272,-1.632,1.2501;1.707,-.1203,-1.5851;.7452,.0109,-1.6068;2.4598,2.0179,-.0536;2.8996,2.651,-.6343;1.8508,-2.5341,-.1413;1.1999,-3.1721,-.4634; 0.8592620 0.7078240 0.5359377 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= 498 RedAO= T EigKep= 5.32D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.595557472792 -783.628977773433 -0.033420300642 -783.629133781510 -0.000156008077 -783.629292318657 -0.000158537147 -783.629301235142 -0.000008916485 -783.629302007355 -0.000000772214 -783.629302040131 -0.000000032776 -783.629302048694 -0.000000008563 -783.629302048720 -0.000000000026 -783.629302048755 -0.000000000035 -783.629302049 10 7.809560198221e+02 -3.211978230895e+03 9.712871858303e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886804258 LenY= 1886492336 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. PT2601.900S Wed Oct 12 15:53:08 2022 -24.65086 -24.64688 -24.64456 -19.16233 -19.14916 -19.13825 -19.13506 -19.12444 -19.12086 -6.85920 -1.20334 -1.16081 -1.15823 -1.06277 -1.03856 -1.02590 -1.01903 -1.01238 -1.00062 -0.59053 -0.58047 -0.55041 -0.54674 -0.54281 -0.53948 -0.53007 -0.52289 -0.50730 -0.49677 -0.44143 -0.43649 -0.42681 -0.42330 -0.41687 -0.40323 -0.40109 -0.39740 -0.38888 -0.38172 -0.37281 -0.36655 -0.34305 -0.34111 -0.33483 -0.32501 -0.32176 -0.00596 0.01791 0.02617 0.03183 0.05893 0.06958 0.07717 0.08913 0.10722 0.11605 0.12515 0.13542 0.13728 0.14453 0.14896 0.15286 0.16290 0.17113 0.17765 0.18490 0.18604 0.19743 0.20238 0.21115 0.21332 0.21490 0.23100 0.23505 0.23881 0.24178 0.25186 0.25356 0.26175 0.27313 0.27548 0.27825 0.28413 0.28837 0.29189 0.29595 0.30196 0.31041 0.31529 0.33751 0.34569 0.35134 0.36746 0.37316 0.38442 0.39650 0.40624 0.41720 0.42292 0.44417 0.45287 0.45830 0.47284 0.47498 0.49448 0.49965 0.50946 0.51260 0.52755 0.53459 0.54578 0.55297 0.55873 0.56622 0.58320 0.59452 0.60505 0.61766 0.62213 0.63378 0.64935 0.65643 0.67075 0.67958 0.69547 0.70080 0.71349 0.72680 0.73162 0.75695 0.76314 0.77329 0.78441 0.79504 0.80990 0.83312 0.84060 0.85456 0.86653 0.87738 0.88427 0.89176 0.90923 0.93189 0.94337 0.95452 0.95844 0.97551 0.98546 0.99384 1.00415 1.01054 1.01759 1.02901 1.03628 1.05134 1.05496 1.06874 1.07981 1.09458 1.10242 1.10689 1.11377 1.12246 1.13145 1.13808 1.14375 1.15557 1.16200 1.17624 1.18636 1.19354 1.21028 1.21705 1.22193 1.23467 1.24666 1.25762 1.26797 1.27770 1.28488 1.29712 1.31054 1.31678 1.32433 1.33833 1.34176 1.35129 1.35727 1.36114 1.37482 1.39078 1.39510 1.40290 1.41329 1.42106 1.44366 1.45919 1.47047 1.47768 1.49764 1.51274 1.52759 1.53504 1.54326 1.55897 1.57226 1.57718 1.58445 1.60100 1.60854 1.62369 1.64055 1.65658 1.65823 1.67343 1.68969 1.69683 1.72199 1.74005 1.75834 1.78028 1.79170 1.79945 1.83062 1.83886 1.88892 1.90356 1.95165 1.97334 2.00917 2.04204 2.06311 2.09618 2.10226 2.13009 2.18984 2.23944 2.26687 2.27129 2.28133 2.30881 2.32263 2.35303 2.39981 2.51370 2.57052 2.59960 2.61758 2.68487 2.71477 2.74316 2.75051 2.76982 2.77355 2.79852 2.80770 2.81717 2.84262 2.85885 2.86766 2.93900 2.97350 3.02887 3.04290 3.12872 3.15260 3.16905 3.17874 3.21468 3.21842 3.26691 3.28660 3.29973 3.30805 3.33152 3.33766 3.34979 3.36293 3.37584 3.38817 3.40759 3.43764 3.44369 3.46337 3.47598 3.48034 3.49050 3.50690 3.53358 3.55517 3.57835 3.62684 3.63765 3.65323 3.65916 3.72535 3.78582 3.79906 3.81419 3.84438 3.94180 3.97995 4.01852 4.03156 4.03821 4.04669 4.09628 4.10382 4.14315 4.17667 4.20682 4.22156 4.22580 4.27657 4.28295 4.32163 4.32629 4.34325 4.36963 4.40470 4.56935 4.62552 4.62799 4.64240 4.64373 4.65335 4.65648 4.66978 4.68924 4.70519 4.70805 4.72692 4.74275 4.75712 4.76160 4.77250 4.78732 4.82038 4.84729 4.85885 4.86787 4.88501 4.91618 4.93830 4.95218 4.97797 5.00534 5.03618 5.05971 5.06818 5.08299 5.08616 5.14452 5.14714 5.15530 5.17795 5.18146 5.19352 5.20703 5.23067 5.25713 5.26420 5.28277 5.30223 5.30471 5.31158 5.33821 5.36184 5.37766 5.40026 5.41318 5.41937 5.44397 5.44807 5.45944 5.46776 5.48763 5.50116 5.54419 5.55878 5.57061 5.58363 5.59622 5.60958 5.62460 5.63015 5.64466 5.68340 5.70324 5.72201 5.72957 5.74115 5.77686 5.80200 5.80784 5.84356 5.87718 5.91676 5.96083 6.07770 6.35956 6.42561 6.47658 6.48909 6.50601 6.56673 6.64263 6.64721 6.64870 6.65025 6.66762 6.71363 6.72534 6.73351 6.76586 6.79461 6.87439 6.89462 6.91000 6.93715 6.94642 6.96215 6.96599 6.98437 6.99445 7.00446 7.01711 7.04010 7.06819 7.08804 7.12313 7.14605 7.15448 7.22037 7.34939 7.36149 7.41292 7.43524 7.43955 7.65074 8.02576 8.04127 14.37417 14.38355 14.38949 14.40596 14.40855 14.41033 14.41756 14.41824 14.42631 14.43543 14.44091 14.45270 14.45948 14.46153 14.46634 14.48721 14.51224 14.58505 14.65560 14.66966 14.67733 14.68334 14.69304 14.76716 14.93769 15.04044 15.05066 15.06121 15.06367 15.09268 15.98393 19.32441 19.34285 19.34570 19.36082 19.36763 19.38051 19.38995 19.39335 19.43561 19.44731 19.47003 19.54938 19.57528 19.60587 19.62846 49.99943 50.01554 50.02227 50.03541 50.06578 50.12038 66.97947 67.06394 67.07214 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 B F F F O H H H H H O H O H H H O H O H O H 1.224384 -0.393681 -0.470483 -0.514032 -1.160717 0.688651 0.692661 0.490693 0.440737 0.302489 -0.836709 0.531001 -0.833192 0.305280 0.295553 0.510424 -0.804865 0.357566 -0.813562 0.299980 -0.606837 0.294657 -0.00000 7.4739 -3.8891 1.2201 8.5131 -72.4767 -32.7171 -64.0418 -12.2828 -3.7688 -11.5750 -16.0649 23.6948 -7.6299 -12.2828 -3.7688 -11.5750 65.3460 -42.6365 25.2945 55.0971 -17.3833 -5.9803 -8.1076 -20.2135 -21.9748 -10.5554 -1205.3749 -607.1416 -415.8677 -53.4589 -31.2928 -117.1033 -77.7636 18.9846 -57.4359 -203.5465 -292.9239 -208.9061 -33.1570 -26.8426 4.5830 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Single Point 6Agua-BF3 CONF105 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.629302 RMSD=2.809e-09 Dipole=-2.2998308,-2.0658816,1.2887081 Quadrupole=-12.5336014,9.2710125,3.2625889,-5.7017439,-2.769654,-15.519845 PG=C01 [X(B1F3H12O6)] 0 1.6001205303 0.5981799383 0.0751792111 0 1.9035930291 -0.232540549 1.1561226518 0 0.6890166276 1.6089538196 0.4758644848 0 2.7478933878 1.1985376296 -0.4486773066 0 0.9738240924 -0.2479509537 -0.9921157997 0 0.475990545 -1.0805650338 -0.6590305222 0 0.3704448838 0.253061583 -1.6568288273 0 -2.6103712721 0.5277716767 -0.3988899234 0 -1.703482857 -0.1399967377 1.6011322277 0 -1.7830467286 -2.3297231778 2.7415006953 0 -0.589412482 0.9331609175 -2.6248385131 0 -1.4783393402 0.8153413114 -2.2017050209 0 -0.2889261789 -2.3288216066 -0.2296962029 0 0.3037631698 -3.0912700065 -0.2080134427 0 -0.4225004537 1.8847593132 -2.6201811055 0 -0.5917311793 -2.2000144977 0.6978296642 0 -1.9011748094 0.7247653772 1.1913021084 0 -1.027604615 1.0961218022 0.9872325032 0 -2.9117451018 0.430885726 -1.3338622425 0 -3.5980831982 1.0990547056 -1.4519238638 0 -1.1461672195 -1.7504105429 2.3026055332 0 -0.4166687901 -1.6436371145 2.9278379873