Gaussian 16 GINC-CIBELES2-318 LAMSABHI Optimization 6Agua-BF3 CONF113 water EM64L-G16RevC.01 30-Sep-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:1.7967,.0291,-.0048;2.6098,-.7512,.8064;1.6079,1.2935,.5475;2.3484,.1396,-1.2754;.4494,-.6339,-.1335;.3501,-1.614,.1973;-.3705,-.1231,.2112;-1.7678,2.0439,-1.7029;.2511,2.5468,-1.0593;-2.2662,-1.2406,1.4254;-1.6877,.4409,.6992;-2.113,.8907,-.0852;.0052,-2.9527,.7014;-.8723,-2.7701,1.1245;-1.5247,1.1348,1.3484;.6034,-3.1511,1.4308;-.1432,2.6797,-1.9279;.3225,2.0517,-2.4901;-2.6205,1.6251,-1.4508;-3.1872,2.358,-1.1889;-2.3539,-2.1643,1.7182;-3.0443,-2.531,1.1564; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212333/Gau-26514.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212333/" 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 CONF113 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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 14 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 19 14 16 21 18 20 22 1.3886 1.3926 1.3897 1.507 1.0392 1.0256 1.4715 1.5137 1.7591 0.9828 0.9631 0.9729 0.9993 0.9641 1.6315 0.9912 0.964 1.7072 0.963 0.9627 0.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 12 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 12 20 20 14 22 22 110.9717 110.2603 109.0405 110.136 108.1862 108.1698 118.2398 117.8337 106.6329 106.5623 109.7593 106.0557 100.7253 107.5159 105.3303 102.2906 106.5974 103.8019 97.8509 104.8374 107.34 98.8585 104.5195 106.5165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 8 12 14 6 7 8 12 14 13 11 19 19 21 13 11 19 19 21 10 9 5 4 3 10 9 5 4 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 186.8698 172.3955 172.8021 170.2792 178.1187 175.3447 175.3989 180.5308 175.0199 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 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 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 12 20 12 20 -12.0832 118.5338 -132.8741 -2.2572 107.8389 -121.5442 96.5589 -19.558 -127.6806 116.2025 136.3118 27.1342 1.8119 -107.3657 -44.0683 -151.8498 71.1796 -36.6019 1.127 107.9989 111.0897 -142.0385 -15.5148 93.3128 92.0257 -159.1467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 657.4459134186 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= 1.98D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 54 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00065 0.00077 0.00193 0.00439 0.00564 0.00891 0.01598 0.01687 0.02045 0.02175 0.02528 0.02803 0.03127 0.03262 0.03421 0.04349 0.05073 0.05432 0.05781 0.06215 0.06534 0.06910 0.07303 0.08124 0.08402 0.09705 0.10662 0.10955 0.11273 0.12032 0.13658 0.14086 0.14967 0.15306 0.15679 0.16945 0.18207 0.18510 0.22837 0.24523 0.26511 0.30618 0.38901 0.41444 0.42638 0.44496 0.46228 0.47021 0.49528 0.51647 0.52153 0.54591 0.54676 0.54820 0.54878 0.54982 0.56503 1.19506 1.76219 -4.69707287e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.64579 2.66961 2.63658 2.83678 1.93656 1.92906 2.91509 2.93123 3.33608 1.86176 1.83647 1.84956 1.87917 1.82591 3.19206 1.86797 1.82545 3.31518 1.82473 1.82415 1.82411 1.91405 1.93463 1.93091 1.93486 1.86732 1.88080 2.02202 2.00900 1.86077 1.87631 1.94807 1.85824 1.73384 1.93185 1.84645 1.87312 1.92288 1.83102 1.75944 1.84124 1.95014 1.75775 1.83814 1.96874 2.97862 3.21153 3.02666 3.00707 2.91928 3.08048 3.05966 3.13650 3.08458 3.09196 -1.12540 1.06161 3.07367 -1.02251 0.99213 -3.10405 1.67790 -0.37805 -2.33727 1.88997 2.35715 0.43889 0.10632 -1.81194 -0.46420 -2.40651 1.60726 -0.33505 0.00191 1.91750 1.96517 -2.40242 -0.08204 1.93644 1.88232 -2.38238 -0.00010 -0.00004 -0.00013 -0.00006 -0.00002 -0.00003 -0.00002 0.00004 -0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00008 -0.00002 0.00001 -0.00004 -0.00004 -0.00009 0.00005 0.00003 -0.00009 0.00006 0.00000 0.00006 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00010 0.00000 0.00002 0.00001 0.00001 -0.00008 0.00004 0.00003 -0.00001 -0.00009 -0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00005 -0.00004 -0.00003 -0.00001 -0.00000 0.00002 0.00003 0.00000 0.00002 -0.00005 -0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00007 -0.00006 -0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00008 0.00001 0.00000 0.00002 0.00001 0.00006 -0.00010 -0.00006 -0.00009 0.00007 0.00000 -0.00007 0.00013 0.00001 0.00005 0.00006 0.00008 0.00007 0.00007 0.00006 0.00007 0.00006 -0.00018 -0.00016 -0.00018 -0.00016 -0.00005 -0.00005 -0.00005 -0.00005 -0.00019 -0.00025 -0.00022 -0.00028 0.00012 0.00017 0.00014 0.00018 0.00026 0.00029 0.00024 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00007 -0.00006 -0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00008 0.00001 0.00000 0.00002 0.00001 0.00006 -0.00010 -0.00006 -0.00009 0.00007 0.00000 -0.00007 0.00013 0.00001 0.00005 0.00006 0.00008 0.00007 0.00007 0.00006 0.00007 0.00006 -0.00018 -0.00016 -0.00018 -0.00016 -0.00005 -0.00005 -0.00005 -0.00005 -0.00019 -0.00025 -0.00022 -0.00028 0.00012 0.00017 0.00014 0.00018 0.00026 0.00029 0.00024 0.00028 2.64580 2.66960 2.63659 2.83677 1.93656 1.92907 2.91513 2.93119 3.33608 1.86176 1.83647 1.84956 1.87918 1.82592 3.19200 1.86796 1.82545 3.31518 1.82473 1.82415 1.82411 1.91404 1.93462 1.93092 1.93485 1.86734 1.88079 2.02204 2.00900 1.86076 1.87638 1.94801 1.85823 1.73386 1.93186 1.84644 1.87308 1.92290 1.83103 1.75952 1.84125 1.95014 1.75777 1.83814 1.96880 2.97852 3.21147 3.02657 3.00714 2.91928 3.08041 3.05979 3.13651 3.08463 3.09202 -1.12532 1.06168 3.07374 -1.02245 0.99219 -3.10399 1.67772 -0.37821 -2.33745 1.88981 2.35710 0.43884 0.10627 -1.81199 -0.46440 -2.40676 1.60703 -0.33533 0.00203 1.91767 1.96531 -2.40224 -0.08178 1.93674 1.88256 -2.38210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000040 0.001401 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.488101e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 14 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 19 14 16 21 18 20 22 1.4001 1.4127 1.3952 1.5012 1.0248 1.0208 1.5426 1.5511 1.7654 0.9852 0.9718 0.9787 0.9944 0.9662 1.6892 0.9885 0.966 1.7543 0.9656 0.9653 0.9653 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 12 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 12 20 20 14 22 22 109.6667 110.8461 110.6332 110.8594 106.9896 107.7617 115.8533 115.1075 106.6143 107.5044 111.6162 106.4691 99.3416 110.6869 105.7939 107.3218 110.1732 104.91 100.8087 105.4954 111.7347 100.7114 105.3176 112.8005 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 11 13 5 5 17 11 6 7 8 12 14 6 7 8 12 13 11 19 19 21 13 11 19 19 10 9 5 4 3 10 9 5 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 170.6623 -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 = 0.0 184.007 173.4147 172.2924 167.2623 176.4986 175.3057 179.7083 176.7333 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 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 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 12 20 12 -64.4806 60.8257 176.1084 -58.5852 56.8446 -177.849 96.1365 -21.6606 -133.9157 108.2871 135.0549 25.1464 6.0918 -103.8167 -26.5969 -137.8827 92.0891 -19.1967 0.1095 109.8647 112.5962 -137.6486 -4.7006 110.9501 107.849 -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|-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) -0.0207636707 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:1.7966,.0291,-.0048;2.6098,-.7512,.8064;1.6079,1.2935,.5475;2.3484,.1396,-1.2754;.4494,-.6339,-.1335;.3501,-1.614,.1972;-.3705,-.1231,.2112;-1.7678,2.0439,-1.7029;.2511,2.5468,-1.0593;-2.2662,-1.2406,1.4254;-1.6877,.4409,.6992;-2.113,.8907,-.0852;.0052,-2.9527,.7014;-.8723,-2.7701,1.1245;-1.5247,1.1348,1.3484;.6034,-3.1511,1.4308;-.1432,2.6797,-1.9279;.3225,2.0517,-2.4901;-2.6205,1.6251,-1.4508;-3.1872,2.358,-1.1889;-2.3539,-2.1643,1.7182;-3.0443,-2.531,1.1564; 0.000000 1.388593 0.000000 1.392587 2.291656 0.000000 1.389658 2.279425 2.280975 0.000000 1.507009 2.358950 2.349546 2.346983 0.000000 2.198422 2.494380 3.187165 3.039258 1.039206 0.000000 2.183204 3.103417 2.456396 3.109934 1.025647 1.655923 0.000000 4.432633 5.768266 4.125858 4.555481 3.814342 4.634213 3.211266 0.000000 3.136766 4.463301 2.448138 3.199979 3.318530 4.347471 3.021423 2.177883 0.000000 4.490492 4.939512 4.711792 5.522167 3.189536 2.914257 2.513308 4.563155 5.182168 0.000000 3.578559 4.461151 3.407477 4.503380 2.532980 2.937236 1.513729 2.888920 3.359456 1.920832 0.000000 4.004317 5.079037 3.795767 4.678192 2.982093 3.524256 2.037703 2.016390 3.046401 2.616860 0.999251 0.000000 3.549564 3.412036 4.541210 4.354444 2.504344 1.471534 2.896213 5.821537 5.779712 2.935097 3.792480 4.458455 0.000000 4.029142 4.037618 4.795475 4.959738 2.809469 1.921109 2.844670 5.654223 5.856605 2.091108 3.340102 4.050215 0.991154 0.000000 3.752955 4.576572 3.237178 4.782817 3.036629 3.520752 2.051240 3.193038 3.308117 2.489692 0.964092 1.568711 4.412150 3.965322 0.000000 3.687567 3.189814 4.641461 4.604021 2.967703 1.987077 3.406516 6.513854 6.228168 3.447457 4.322877 5.100366 0.963955 1.554605 4.785883 0.000000 3.806160 5.179432 3.333985 3.617435 3.814491 4.816119 3.533164 1.759052 0.963132 5.578571 3.781430 3.236692 6.217660 6.288764 3.876696 6.770219 0.000000 3.527166 4.894409 3.384413 3.039081 3.575171 4.545326 3.536591 2.233661 1.515724 5.733425 4.099685 3.614334 5.943998 6.143520 4.357346 6.520845 0.962954 0.000000 4.914217 6.172405 4.688561 5.189192 4.032700 4.693869 3.298691 0.982821 3.041194 4.075625 2.625849 1.631512 5.699406 5.385763 3.045773 6.442803 2.734350 3.150131 0.000000 5.627121 6.874159 5.209706 5.964194 4.825965 5.496410 4.006270 1.541874 3.445894 4.542362 3.080365 2.127191 6.478324 6.083420 3.270777 7.182055 3.148854 3.755618 0.962727 0.000000 5.000693 5.240929 5.387271 6.031720 3.691866 3.150845 3.220439 5.454892 6.057616 0.972944 2.875651 3.555749 2.687156 1.707203 3.421807 3.130884 6.453312 6.530524 4.947063 5.440309 0.000000 5.597950 5.937959 6.053103 6.490529 4.179597 3.644533 3.720249 5.543850 6.446131 1.530656 3.298743 3.757259 3.111917 2.185320 3.972977 3.710213 6.714181 6.755256 4.924494 5.424350 0.962634 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:.2599,-1.734,.1254;-.7146,-2.6644,.4614;1.0263,-1.3916,1.2365;1.0754,-2.2339,-.8827;-.4092,-.4848,-.3875;-1.4237,-.5259,-.6091;-.2569,.3872,.1306;2.3856,2.1097,-.4712;2.7407,.1607,.4335;-2.0702,2.0851,.5122;-.1963,1.7554,.7754;.5333,2.2566,.3118;-2.8629,-.3761,-.8766;-3.0367,.507,-.4616;.0811,1.6704,1.6948;-3.3287,-1.0137,-.3236;3.2484,.5909,-.2627;3.0627,.0596,-1.0441;1.792,2.892,-.5091;2.2077,3.5449,.0633;-3.0158,2.041,.2874;-3.1275,2.69,-.4148; 0.7438544 0.7183909 0.4163717 -24.64642 -24.64457 -24.64131 -19.15385 -19.13933 -19.13810 -19.13788 -19.13288 -19.12967 -6.86072 -1.20615 -1.16147 -1.15797 -1.05874 -1.03556 -1.02969 -1.02704 -1.01557 -1.00830 -0.59124 -0.57348 -0.54881 -0.54670 -0.54123 -0.53794 -0.53588 -0.53105 -0.50820 -0.49926 -0.44456 -0.43036 -0.42474 -0.42147 -0.41425 -0.41049 -0.40114 -0.39448 -0.38964 -0.38665 -0.37078 -0.35937 -0.34092 -0.33525 -0.33498 -0.33090 -0.32705 -0.00611 0.01797 0.02500 0.03446 0.06102 0.06478 0.07905 0.10091 0.10536 0.11617 0.12211 0.13075 0.14138 0.14416 0.14797 0.15724 0.16336 0.16716 0.18191 0.18522 0.19106 0.19991 0.20477 0.21056 0.22033 0.22439 0.23158 0.23356 0.24670 0.24855 0.25637 0.26429 0.26549 0.26652 0.27001 0.28445 0.28695 0.29205 0.29832 0.30874 0.32030 0.32584 0.33319 0.33991 0.35143 0.35794 0.37003 0.39147 0.40121 0.41364 0.43242 0.43800 0.45415 0.46609 0.48516 0.49586 0.51100 0.51741 0.52107 0.53818 0.55276 0.55917 0.56408 0.57582 0.59358 0.59696 0.62611 0.63108 0.66082 0.68898 0.70318 0.77845 0.90473 0.92501 0.93942 0.94645 0.95119 0.96709 0.97974 0.99141 0.99778 1.01254 1.01862 1.02863 1.06085 1.07853 1.08904 1.09401 1.10354 1.12589 1.14479 1.17731 1.22076 1.23684 1.24898 1.27662 1.28909 1.30014 1.30316 1.30742 1.32300 1.33052 1.34475 1.36435 1.37137 1.38511 1.39168 1.40255 1.41439 1.42050 1.42557 1.43858 1.43995 1.45570 1.46407 1.48618 1.49929 1.53530 1.55169 1.57702 1.58208 1.59468 1.62340 1.63582 1.64806 1.66417 1.69967 1.72379 1.74843 1.76162 1.79647 1.84677 1.87486 1.95289 1.97765 2.00215 2.01034 2.01642 2.02532 2.03927 2.07137 2.10561 2.14760 2.23223 2.29360 2.30090 2.31407 2.32287 2.33830 2.39496 2.39890 2.41156 2.60801 2.62071 2.63211 2.63791 2.67520 2.69951 2.73622 2.75689 2.75802 2.77820 2.81293 2.90811 3.07637 3.08644 3.09241 3.09702 3.10424 3.13180 3.15148 3.16862 3.17875 3.19394 3.21842 3.27494 3.29422 3.31500 3.32195 3.34234 3.34723 3.48521 3.59468 3.66060 3.68853 3.71660 3.72256 3.77438 3.79563 3.80113 3.80352 3.80847 3.83130 3.84025 3.87317 3.88182 3.89401 3.90387 3.91226 3.93559 3.95548 3.97151 3.99401 4.10721 4.25946 4.26859 4.38341 4.64071 4.64933 4.98433 4.98984 4.99932 5.00358 5.06536 5.10692 5.36116 5.38154 5.39831 5.41073 5.45550 5.59898 5.60840 5.64706 5.65554 5.66703 5.69089 5.80363 6.30047 6.31621 6.32992 6.37645 6.39368 6.41513 6.43526 6.56816 6.58488 14.56795 49.87365 49.87833 49.88787 49.90301 49.93371 49.96499 66.82209 66.83379 66.84451 1-A. -1.4392 9.2503 2.1144 9.5974 -59.2056 -65.5775 -63.7503 5.2882 3.1544 4.9401 3.6389 -2.7330 -0.9058 5.2882 3.1544 4.9401 -31.4504 81.7063 12.2225 -0.6352 3.2417 -6.9251 11.2187 9.7631 12.0890 24.7446 -1516.1623 -1218.0641 -211.4049 43.9574 15.2468 36.1179 41.7976 -14.1761 19.3553 -365.1900 -287.1864 -268.7574 -31.4468 83.9180 -1.8488 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:1.7788,.1418,.1733;2.0305,.1661,1.5504;1.6653,1.4635,-.3126;2.7831,-.5516,-.5028;.4751,-.5447,-.1141;.4305,-1.5391,.1295;-.3469,-.105,.3019;-1.8151,2.142,-1.5269;.4359,2.0337,-1.5881;-2.2453,-1.2982,1.2585;-1.675,.4207,.9068;-2.1037,1.0042,.2253;.0981,-2.9986,.5024;-.801,-2.8643,.8905;-1.518,.975,1.6824;.6565,-3.3004,1.2306;-.2095,2.4074,-2.2112;-.1025,1.8903,-3.0197;-2.6648,1.9089,-1.0862;-3.0476,2.7488,-.8035;-2.3457,-2.2521,1.4532;-3.0859,-2.547,.9083; 0.000000 1.400093 0.000000 1.412696 2.299411 0.000000 1.395220 2.301563 2.312145 0.000000 1.501159 2.386418 2.342756 2.340507 0.000000 2.155303 2.736169 3.276500 2.628669 1.024786 0.000000 2.143826 2.698904 2.624259 3.262498 1.020813 1.640266 0.000000 4.450584 5.306854 3.748106 5.426586 3.802544 4.619162 3.248006 0.000000 2.912939 3.985083 1.861050 3.656626 2.970222 3.964214 2.959605 2.254464 0.000000 4.409586 4.528989 5.038641 5.379985 3.138846 2.914123 2.437740 4.447311 5.137472 0.000000 3.541787 3.769543 3.705667 4.775644 2.568461 2.979519 1.551138 2.984253 3.644520 1.844842 0.000000 3.977477 4.421541 3.834816 5.179938 3.027314 3.591601 2.079130 2.109045 3.286037 2.527606 0.994415 0.000000 3.577021 3.853282 4.798952 3.769253 2.558086 1.542598 2.934417 5.848401 5.459661 2.992389 3.872792 4.576815 0.000000 4.025701 4.199522 5.124385 4.487271 2.831652 1.962584 2.857629 5.651114 5.627044 2.161906 3.399233 4.135803 0.988485 0.000000 3.720293 3.641923 3.788458 5.060191 3.083772 3.539608 2.108052 3.427863 3.954155 2.424130 0.966232 1.570750 4.449051 3.985161 0.000000 3.771755 3.742573 5.108152 3.883679 3.071636 2.089389 3.475533 6.582691 6.037046 3.525557 4.403010 5.211414 0.965987 1.558851 4.817855 0.000000 3.843439 4.918380 2.830292 4.542010 3.685242 4.632808 3.556238 1.765378 0.971819 5.469395 3.977006 3.390166 6.056577 6.144960 4.350201 6.721154 0.000000 4.097780 5.329926 3.261203 4.541403 3.834741 4.686406 3.882570 2.285756 1.536138 5.749873 4.477724 3.914064 6.028799 6.195468 4.995149 6.751597 0.965604 0.000000 4.945187 5.659953 4.421206 6.006212 4.101746 4.790351 3.369833 0.985201 3.143601 3.994895 2.677091 1.689167 5.851564 5.492225 3.138910 6.598116 2.746396 3.210042 0.000000 5.571735 6.164224 4.909617 6.706697 4.871491 5.599372 4.081657 1.552602 3.641675 4.612331 3.198334 2.234437 6.680771 6.278783 3.415499 7.379000 3.186349 3.784445 0.965300 0.000000 4.937714 5.000891 5.745634 5.746569 3.650915 3.157209 3.151338 5.335823 5.946061 0.978743 2.809308 3.488578 2.726503 1.754319 3.339503 3.187756 6.300963 6.496070 4.885134 5.531206 0.000000 5.606752 5.826772 6.336315 6.357559 4.211387 3.739981 3.719331 5.434355 6.294326 1.545592 3.286026 3.747360 3.241415 2.306918 3.932268 3.831046 6.523108 6.634766 4.900074 5.565730 0.965278 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:-.1532,-1.7342,.2287;-.8231,-1.8829,1.449;1.2424,-1.7738,.4445;-.5441,-2.7219,-.676;-.4642,-.4007,-.3865;-1.4408,-.2509,-.6585;-.1893,.4085,.1717;2.8101,1.5327,-.3664;2.4909,-.6984,-.4205;-1.4722,2.4706,.3828;.1268,1.7271,.925;1.0105,2.0507,.6038;-2.8514,.2351,-1.0506;-2.8198,1.1456,-.667;.2177,1.5809,1.8758;-3.5273,-.2384,-.5485;3.1885,-.1368,-.7978;3.116,-.2586,-1.753;2.4914,2.4303,-.1145;3.1288,2.7581,.5321;-2.3837,2.6686,.0865;-2.2942,3.3888,-.55; 0.7212898 0.7153116 0.4230578 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= 2.24D-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 -5.66242402e-01 3.63934939e+00 8.31885517e-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 -0.008099609 -0.003106124 -0.001036042 0.004818193 -0.005606065 0.005665077 -0.003039263 0.008726505 0.002759222 0.004223503 0.000815609 -0.008908209 -0.001234347 -0.001064589 -0.000163720 0.001780108 0.004163831 -0.001244365 0.002741605 -0.000939926 -0.000484661 0.001780770 0.000884713 -0.000879003 0.002581502 -0.000719036 0.004819380 0.000956831 0.004342357 -0.001507039 -0.001863353 -0.001630070 0.000984148 0.000294670 -0.000499221 0.001353363 -0.000305976 -0.002564738 -0.000297276 -0.000256794 -0.000335008 0.000001286 0.000163147 0.001339415 0.001846992 0.001923125 -0.001350947 0.001675995 -0.002126442 0.001857013 -0.001259775 0.001844140 -0.002194020 -0.002807669 -0.001309917 -0.001552155 -0.001655796 -0.002678261 0.002118767 0.000355751 0.000733738 -0.000890107 0.001990256 -0.002927370 -0.001796207 -0.001207916 0.008908209 0.002852691 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.589115033533 -783.589115758958 -0.000000725425 -783.589115762112 -0.000000003154 -783.589115765957 -0.000000003845 -783.589115766102 -0.000000000145 -783.589115766 5 7.810592930836e+02 -3.168693202485e+03 9.491446107441e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT44435.800S Fri Sep 30 03:33:18 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 1.130103 -0.462292 -0.490273 -0.430699 -1.032342 0.600501 0.588923 0.425646 0.305851 0.402588 -0.802410 0.494015 -0.733077 0.444425 0.327585 0.323923 -0.582598 0.301515 -0.756659 0.327108 -0.697593 0.315761 0.00000 -24.65586 -24.64887 -24.64694 -19.16886 -19.14145 -19.13684 -19.13309 -19.12920 -19.12772 -6.87112 -1.20871 -1.16648 -1.16144 -1.06931 -1.03208 -1.02650 -1.02285 -1.01153 -1.00687 -0.59809 -0.58306 -0.55150 -0.54996 -0.54271 -0.53560 -0.53417 -0.52835 -0.51066 -0.50049 -0.44454 -0.43066 -0.42744 -0.42022 -0.41840 -0.41243 -0.40407 -0.39537 -0.38987 -0.38433 -0.37613 -0.36936 -0.34344 -0.33653 -0.33082 -0.32807 -0.32662 -0.00505 0.02003 0.02460 0.03226 0.06162 0.06625 0.07813 0.09454 0.10838 0.12114 0.12821 0.13125 0.14077 0.14411 0.15141 0.15977 0.16174 0.16938 0.17950 0.18199 0.18859 0.19897 0.20626 0.21335 0.22143 0.22397 0.23053 0.23647 0.24343 0.24861 0.25372 0.25875 0.26421 0.27316 0.27656 0.28113 0.28341 0.29071 0.29432 0.30373 0.31066 0.32126 0.32567 0.32997 0.33687 0.34883 0.35575 0.37624 0.38646 0.40849 0.42543 0.43725 0.44736 0.46932 0.47497 0.50074 0.50221 0.51054 0.51516 0.53003 0.53929 0.55906 0.56851 0.58107 0.60540 0.61362 0.62839 0.63177 0.65481 0.67978 0.71744 0.76769 0.92992 0.93344 0.93668 0.94870 0.95733 0.96992 0.98234 0.98979 1.00053 1.01036 1.03899 1.05630 1.07420 1.07972 1.08747 1.09624 1.10469 1.10832 1.13405 1.16739 1.23017 1.25599 1.26554 1.27411 1.28582 1.28848 1.31046 1.31569 1.32625 1.33942 1.34864 1.35075 1.36499 1.37084 1.37411 1.38566 1.39070 1.41360 1.42480 1.42921 1.43965 1.44034 1.45644 1.46331 1.47635 1.49941 1.52197 1.56643 1.57829 1.58793 1.61131 1.61706 1.62643 1.63917 1.68927 1.72778 1.73763 1.74286 1.79345 1.83125 1.86911 1.95863 1.96991 1.99963 2.01682 2.01850 2.02113 2.02778 2.03841 2.06189 2.21309 2.24268 2.27863 2.30942 2.31595 2.34353 2.34794 2.37117 2.41195 2.42527 2.57623 2.58631 2.59851 2.62208 2.67541 2.70531 2.71819 2.72987 2.74829 2.77603 2.81999 2.90707 3.07797 3.08934 3.09193 3.09923 3.11019 3.13341 3.15157 3.16238 3.17324 3.18871 3.20814 3.27400 3.29152 3.30240 3.31056 3.32937 3.33751 3.45550 3.61842 3.66997 3.67933 3.71645 3.72471 3.76880 3.77248 3.79505 3.79964 3.81365 3.82347 3.83246 3.87622 3.88410 3.89225 3.90021 3.90686 3.92586 3.93881 3.95998 3.96838 4.08361 4.23587 4.25788 4.38579 4.63256 4.64454 4.98360 4.98871 4.99169 4.99455 5.04185 5.11032 5.35774 5.38181 5.38273 5.40296 5.44559 5.53706 5.63458 5.63833 5.65024 5.65817 5.67046 5.73948 6.28804 6.30053 6.34263 6.36948 6.39216 6.43013 6.43529 6.57541 6.64127 14.54259 49.87328 49.87733 49.88924 49.90061 49.92064 49.95257 66.82034 66.82914 66.83453 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 0.957086 -0.414956 -0.427510 -0.413906 -0.892511 0.579966 0.587259 0.425865 0.343792 0.415290 -0.805351 0.477887 -0.743409 0.432641 0.333659 0.325217 -0.665255 0.312953 -0.751389 0.324844 -0.723425 0.321252 -0.00000 1.79501764e-01 3.40050669e+00 2.39827866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4562 8.6432 0.6096 8.6767 -56.0718 -70.0860 -59.7013 3.0368 1.3107 5.4953 5.8812 -8.1329 2.2517 3.0368 1.3107 5.4953 -23.6753 63.3019 5.2898 5.9619 10.3378 -0.1244 28.9473 15.6823 0.4981 27.1717 -1313.1464 -1268.7154 -238.3096 141.6884 9.5491 -40.0307 -22.2443 -37.7074 31.3034 -410.3483 -261.1861 -258.7360 21.6896 84.8754 -5.1748 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5891158 8.191E-9 4.932E-5 -5.5950188,3.7858829,1.8091359,-4.8809348,-1.8616087,-0.486997 C01 [X(B1F3H12O6)] -3.3925333 -0.025237 0.3785039 0.000183288 -0.000149358 0.000052434 -0.000054989 0.000039512 -0.000098264 -0.000015212 -0.000042474 -0.000013535 -0.000127372 0.000069248 0.000006510 -0.000056214 0.000079823 0.000034900 0.000065146 -0.000009962 0.000001529 0.000037996 0.000005251 -0.000105197 -0.000014397 -0.000028931 0.000024978 -0.000011136 0.000011922 -0.000018458 0.000007707 0.000007878 0.000026152 0.000010254 0.000018673 0.000057829 0.000020212 -0.000034794 0.000022722 -0.000017003 0.000053832 -0.000000610 0.000004100 -0.000049908 0.000048610 -0.000029848 -0.000000134 0.000006349 -0.000000801 0.000027881 -0.000003339 0.000004321 -0.000030573 -0.000004896 -0.000023152 -0.000007474 0.000007642 -0.000073271 0.000022434 -0.000069471 0.000049436 0.000004265 0.000003851 -0.000005098 0.000023309 0.000017480 0.000046032 -0.000010418 0.000002784 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:1.7788,.1418,.1733;2.0305,.1661,1.5504;1.6653,1.4635,-.3126;2.7831,-.5516,-.5028;.4751,-.5447,-.1141;.4305,-1.5391,.1295;-.3469,-.105,.3019;-1.8151,2.142,-1.5269;.4359,2.0337,-1.5881;-2.2453,-1.2982,1.2585;-1.675,.4207,.9068;-2.1037,1.0042,.2253;.0981,-2.9986,.5024;-.801,-2.8643,.8905;-1.518,.975,1.6824;.6565,-3.3004,1.2306;-.2095,2.4074,-2.2112;-.1025,1.8903,-3.0197;-2.6648,1.9089,-1.0862;-3.0476,2.7488,-.8035;-2.3457,-2.2521,1.4532;-3.0859,-2.547,.9083; Gaussian 16 GINC-CIBELES2-318 LAMSABHI Optimization 6Agua-BF3 CONF113 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:1.7788,.1418,.1733;2.0305,.1661,1.5504;1.6653,1.4635,-.3126;2.7831,-.5516,-.5028;.4751,-.5447,-.1141;.4305,-1.5391,.1295;-.3469,-.105,.3019;-1.8151,2.142,-1.5269;.4359,2.0337,-1.5881;-2.2453,-1.2982,1.2585;-1.675,.4207,.9068;-2.1037,1.0042,.2253;.0981,-2.9986,.5024;-.801,-2.8643,.8905;-1.518,.975,1.6824;.6565,-3.3004,1.2306;-.2095,2.4074,-2.2112;-.1025,1.8903,-3.0197;-2.6648,1.9089,-1.0862;-3.0476,2.7488,-.8035;-2.3457,-2.2521,1.4532;-3.0859,-2.547,.9083; Optimization 6Agua-BF3 CONF113 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/CONF113/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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 14 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 19 14 16 21 18 20 22 1.4001 1.4127 1.3952 1.5012 1.0248 1.0208 1.5426 1.5511 1.7654 0.9852 0.9718 0.9787 0.9944 0.9662 1.6892 0.9885 0.966 1.7543 0.9656 0.9653 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 12 10 10 14 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 12 20 20 14 22 22 109.6667 110.8461 110.6332 110.8594 106.9896 107.7617 115.8533 115.1075 106.6143 107.5044 111.6162 106.4691 99.3416 110.6869 105.7939 107.3218 110.1732 104.91 100.8087 105.4954 111.7347 100.7114 105.3176 112.8005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 8 12 14 6 7 8 12 14 13 11 19 19 21 13 11 19 19 21 10 9 5 4 3 10 9 5 4 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.6623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.007 173.4147 172.2924 167.2623 176.4986 175.3057 179.7083 176.7333 177.156 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 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 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 12 20 12 20 -64.4806 60.8257 176.1084 -58.5852 56.8446 -177.849 96.1365 -21.6606 -133.9157 108.2871 135.0549 25.1464 6.0918 -103.8167 -26.5969 -137.8827 92.0891 -19.1967 0.1095 109.8647 112.5962 -137.6486 -4.7006 110.9501 107.849 -136.5003 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00049 0.00061 0.00181 0.00374 0.00399 0.00488 0.00699 0.00828 0.00845 0.01035 0.01152 0.01196 0.01295 0.01402 0.01519 0.01613 0.01935 0.02011 0.02283 0.02371 0.02430 0.02522 0.02898 0.03330 0.03658 0.04429 0.05231 0.05644 0.06041 0.06978 0.07354 0.07444 0.08895 0.09210 0.09415 0.10746 0.12133 0.14020 0.15844 0.18012 0.19908 0.28328 0.28988 0.34377 0.34947 0.37543 0.39771 0.42295 0.43991 0.45274 0.45851 0.49194 0.52397 0.52415 0.52544 0.52678 0.52699 1.13529 1.35361 Angle between quadratic step and forces= 83.90 degrees. 1 2 3 0.04595762 0.00108937 0.00000054 0.00076945 0.00001317 0.00001317 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.64579 2.66961 2.63658 2.83678 1.93656 1.92906 2.91509 2.93123 3.33608 1.86176 1.83647 1.84956 1.87917 1.82591 3.19206 1.86797 1.82545 3.31518 1.82473 1.82415 1.82411 1.91405 1.93463 1.93091 1.93486 1.86732 1.88080 2.02202 2.00900 1.86077 1.87631 1.94807 1.85824 1.73384 1.93185 1.84645 1.87312 1.92288 1.83102 1.75944 1.84124 1.95014 1.75775 1.83814 1.96874 2.97862 3.21153 3.02666 3.00707 2.91928 3.08048 3.05966 3.13650 3.08458 3.09196 -1.12540 1.06161 3.07367 -1.02251 0.99213 -3.10405 1.67790 -0.37805 -2.33727 1.88997 2.35715 0.43889 0.10632 -1.81194 -0.46420 -2.40651 1.60726 -0.33505 0.00191 1.91750 1.96517 -2.40242 -0.08204 1.93644 1.88232 -2.38238 -0.00010 -0.00004 -0.00013 -0.00006 -0.00002 -0.00003 -0.00003 0.00004 -0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00008 -0.00002 0.00001 -0.00004 -0.00004 -0.00009 0.00005 0.00003 -0.00009 0.00006 0.00000 0.00006 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00009 0.00000 0.00002 0.00001 0.00001 -0.00008 0.00004 0.00003 -0.00001 -0.00009 -0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00005 -0.00004 -0.00003 -0.00001 -0.00000 0.00002 0.00003 0.00000 0.00002 -0.00005 -0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 0.00020 -0.00075 -0.00021 0.00048 -0.00099 -0.00200 0.00339 -0.00190 0.00006 0.00000 0.00012 -0.00027 -0.00007 0.00296 0.00023 0.00008 0.00045 -0.00017 -0.00002 -0.00002 -0.00094 0.00113 0.00009 -0.00025 0.00053 -0.00056 -0.00055 0.00211 0.00026 0.00703 0.00494 0.00011 -0.00079 -0.00397 -0.00043 0.00488 -0.00160 0.00098 -0.00124 -0.00107 -0.00655 -0.00224 -0.00097 -0.01210 0.00097 0.00581 0.00598 0.00505 -0.00114 -0.00075 -0.00257 0.00387 -0.00027 0.00257 -0.02718 -0.02536 -0.02641 -0.02460 -0.02610 -0.02429 -0.02824 -0.03781 -0.02839 -0.03796 0.04568 0.04779 0.04032 0.04243 0.02385 0.02792 0.03499 0.03906 -0.04446 -0.05100 -0.04936 -0.05590 0.00322 -0.00380 0.00712 0.00010 -0.00041 0.00020 -0.00075 -0.00021 0.00048 -0.00099 -0.00200 0.00339 -0.00190 0.00006 0.00000 0.00012 -0.00027 -0.00007 0.00296 0.00023 0.00008 0.00045 -0.00017 -0.00002 -0.00002 -0.00094 0.00113 0.00009 -0.00025 0.00053 -0.00056 -0.00054 0.00210 0.00025 0.00700 0.00492 0.00007 -0.00079 -0.00398 -0.00044 0.00488 -0.00160 0.00099 -0.00125 -0.00108 -0.00657 -0.00227 -0.00104 -0.01211 0.00097 0.00580 0.00598 0.00505 -0.00115 -0.00074 -0.00257 0.00387 -0.00027 0.00256 -0.02718 -0.02536 -0.02641 -0.02460 -0.02610 -0.02429 -0.02822 -0.03782 -0.02838 -0.03798 0.04568 0.04779 0.04032 0.04242 0.02385 0.02791 0.03499 0.03905 -0.04449 -0.05097 -0.04938 -0.05587 0.00322 -0.00379 0.00711 0.00010 2.64538 2.66981 2.63583 2.83657 1.93705 1.92807 2.91309 2.93462 3.33418 1.86182 1.83648 1.84968 1.87890 1.82585 3.19502 1.86819 1.82553 3.31564 1.82456 1.82413 1.82409 1.91311 1.93576 1.93100 1.93461 1.86785 1.88023 2.02148 2.01111 1.86103 1.88331 1.95299 1.85831 1.73305 1.92787 1.84602 1.87800 1.92129 1.83201 1.75819 1.84016 1.94357 1.75547 1.83710 1.95663 2.97959 3.21733 3.03264 3.01212 2.91813 3.07974 3.05709 3.14037 3.08431 3.09452 -1.15258 1.03625 3.04726 -1.04710 0.96602 -3.12834 1.64968 -0.41587 -2.36565 1.85199 2.40284 0.48668 0.14664 -1.76952 -0.44035 -2.37859 1.64225 -0.29599 -0.04258 1.86653 1.91579 -2.45829 -0.07882 1.93265 1.88943 -2.38228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000040 0.204243 0.046119 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.328334e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 654.9090547857 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) -0.0203207181 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.400093 0.000000 1.412696 2.299411 0.000000 1.395220 2.301563 2.312145 0.000000 1.501159 2.386418 2.342756 2.340507 0.000000 2.155303 2.736169 3.276500 2.628669 1.024786 0.000000 2.143826 2.698904 2.624259 3.262498 1.020813 1.640266 0.000000 4.450584 5.306854 3.748106 5.426586 3.802544 4.619162 3.248006 0.000000 2.912939 3.985083 1.861050 3.656626 2.970222 3.964214 2.959605 2.254464 0.000000 4.409586 4.528989 5.038641 5.379985 3.138846 2.914123 2.437740 4.447311 5.137472 0.000000 3.541787 3.769543 3.705667 4.775644 2.568461 2.979519 1.551138 2.984253 3.644520 1.844842 0.000000 3.977477 4.421541 3.834816 5.179938 3.027314 3.591601 2.079130 2.109045 3.286037 2.527606 0.994415 0.000000 3.577021 3.853282 4.798952 3.769253 2.558086 1.542598 2.934417 5.848401 5.459661 2.992389 3.872792 4.576815 0.000000 4.025701 4.199522 5.124385 4.487271 2.831652 1.962584 2.857629 5.651114 5.627044 2.161906 3.399233 4.135803 0.988485 0.000000 3.720293 3.641923 3.788458 5.060191 3.083772 3.539608 2.108052 3.427863 3.954155 2.424130 0.966232 1.570750 4.449051 3.985161 0.000000 3.771755 3.742573 5.108152 3.883679 3.071636 2.089389 3.475533 6.582691 6.037046 3.525557 4.403010 5.211414 0.965987 1.558851 4.817855 0.000000 3.843439 4.918380 2.830292 4.542010 3.685242 4.632808 3.556238 1.765378 0.971819 5.469395 3.977006 3.390166 6.056577 6.144960 4.350201 6.721154 0.000000 4.097780 5.329926 3.261203 4.541403 3.834741 4.686406 3.882570 2.285756 1.536138 5.749873 4.477724 3.914064 6.028799 6.195468 4.995149 6.751597 0.965604 0.000000 4.945187 5.659953 4.421206 6.006212 4.101746 4.790351 3.369833 0.985201 3.143601 3.994895 2.677091 1.689167 5.851564 5.492225 3.138910 6.598116 2.746396 3.210042 0.000000 5.571735 6.164224 4.909617 6.706697 4.871491 5.599372 4.081657 1.552602 3.641675 4.612331 3.198334 2.234437 6.680771 6.278783 3.415499 7.379000 3.186349 3.784445 0.965300 0.000000 4.937714 5.000891 5.745634 5.746569 3.650915 3.157209 3.151338 5.335823 5.946061 0.978743 2.809308 3.488578 2.726503 1.754319 3.339503 3.187756 6.300963 6.496070 4.885134 5.531206 0.000000 5.606752 5.826772 6.336315 6.357559 4.211387 3.739981 3.719331 5.434355 6.294326 1.545592 3.286026 3.747360 3.241415 2.306918 3.932268 3.831046 6.523108 6.634766 4.900074 5.565730 0.965278 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:-.1532,-1.7342,.2287;-.8231,-1.8829,1.449;1.2424,-1.7738,.4445;-.5441,-2.7219,-.676;-.4642,-.4007,-.3865;-1.4408,-.2509,-.6585;-.1893,.4085,.1717;2.8101,1.5327,-.3664;2.4909,-.6984,-.4205;-1.4722,2.4706,.3828;.1268,1.7271,.925;1.0105,2.0507,.6038;-2.8514,.2351,-1.0506;-2.8198,1.1456,-.667;.2177,1.5809,1.8758;-3.5273,-.2384,-.5485;3.1885,-.1368,-.7978;3.116,-.2586,-1.753;2.4914,2.4303,-.1145;3.1288,2.7581,.5321;-2.3837,2.6686,.0865;-2.2942,3.3888,-.55; 0.7212898 0.7153116 0.4230578 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= 2.24D-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 -783.589115766096 -783.589115766 1 7.810593156982e+02 -3.168693207873e+03 9.491445935182e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 1415577600 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= 3.04D+01 1.01D+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= 1.82D+00 1.44D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.19D-02 2.34D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 9.12D-05 1.06D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.87D-07 4.82D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.39D-10 1.44D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 2.21D-13 3.73D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 2.61D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.932 1.404 83.413 0.938 2.224 76.915 78.581 2.101 77.647 0.814 1.757 74.238 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6659.100S Fri Sep 30 03:49:11 2022 -24.65586 -24.64887 -24.64694 -19.16886 -19.14145 -19.13684 -19.13309 -19.12919 -19.12772 -6.87112 -1.20871 -1.16648 -1.16144 -1.06931 -1.03208 -1.02650 -1.02285 -1.01153 -1.00686 -0.59809 -0.58306 -0.55150 -0.54996 -0.54271 -0.53560 -0.53417 -0.52835 -0.51066 -0.50049 -0.44454 -0.43066 -0.42744 -0.42022 -0.41840 -0.41243 -0.40407 -0.39537 -0.38987 -0.38433 -0.37613 -0.36936 -0.34344 -0.33653 -0.33082 -0.32807 -0.32662 -0.00505 0.02003 0.02460 0.03226 0.06162 0.06625 0.07813 0.09454 0.10838 0.12114 0.12821 0.13125 0.14077 0.14411 0.15141 0.15977 0.16174 0.16938 0.17950 0.18199 0.18859 0.19897 0.20626 0.21335 0.22143 0.22397 0.23053 0.23647 0.24343 0.24861 0.25372 0.25875 0.26421 0.27316 0.27656 0.28113 0.28341 0.29071 0.29432 0.30373 0.31066 0.32126 0.32567 0.32997 0.33687 0.34883 0.35575 0.37624 0.38646 0.40849 0.42543 0.43725 0.44736 0.46932 0.47497 0.50074 0.50221 0.51054 0.51516 0.53003 0.53929 0.55906 0.56851 0.58107 0.60540 0.61362 0.62839 0.63177 0.65481 0.67978 0.71744 0.76769 0.92992 0.93344 0.93668 0.94870 0.95733 0.96992 0.98234 0.98979 1.00053 1.01036 1.03899 1.05630 1.07420 1.07972 1.08747 1.09624 1.10469 1.10832 1.13405 1.16739 1.23017 1.25599 1.26554 1.27411 1.28582 1.28848 1.31046 1.31569 1.32625 1.33942 1.34864 1.35075 1.36499 1.37084 1.37411 1.38566 1.39070 1.41360 1.42480 1.42921 1.43965 1.44034 1.45644 1.46331 1.47635 1.49941 1.52197 1.56643 1.57829 1.58793 1.61131 1.61706 1.62643 1.63917 1.68927 1.72778 1.73763 1.74286 1.79345 1.83125 1.86911 1.95863 1.96991 1.99963 2.01682 2.01850 2.02113 2.02778 2.03841 2.06188 2.21309 2.24268 2.27863 2.30942 2.31595 2.34353 2.34794 2.37117 2.41195 2.42527 2.57623 2.58631 2.59851 2.62208 2.67541 2.70531 2.71819 2.72987 2.74829 2.77603 2.81999 2.90707 3.07797 3.08934 3.09193 3.09923 3.11019 3.13341 3.15157 3.16238 3.17324 3.18871 3.20814 3.27400 3.29152 3.30240 3.31056 3.32937 3.33751 3.45549 3.61842 3.66997 3.67933 3.71645 3.72471 3.76880 3.77248 3.79505 3.79964 3.81365 3.82347 3.83246 3.87622 3.88410 3.89225 3.90021 3.90686 3.92586 3.93881 3.95998 3.96838 4.08361 4.23587 4.25788 4.38579 4.63256 4.64454 4.98360 4.98871 4.99169 4.99455 5.04185 5.11032 5.35774 5.38181 5.38273 5.40296 5.44559 5.53706 5.63458 5.63833 5.65024 5.65817 5.67046 5.73947 6.28804 6.30053 6.34263 6.36948 6.39216 6.43013 6.43529 6.57541 6.64127 14.54259 49.87328 49.87733 49.88924 49.90061 49.92064 49.95257 66.82034 66.82914 66.83452 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 0.957088 -0.414956 -0.427511 -0.413906 -0.892512 0.579966 0.587259 0.425864 0.343792 0.415290 -0.805351 0.477887 -0.743408 0.432641 0.333659 0.325217 -0.665255 0.312953 -0.751388 0.324843 -0.723425 0.321252 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 0.957088 -0.414956 -0.427511 -0.413906 0.274713 0.006196 0.014449 -0.008510 -0.000680 0.013117 0.00000 1.79500255e-01 3.40050732e+00 2.39826486e-01 8.39317561e+01 1.40361465e+00 8.34131996e+01 9.38399415e-01 2.22356630e+00 7.69153328e+01 -16.2549 -12.8978 -8.3921 -0.0010 0.0007 0.0009 12.4287 22.9453 30.1735 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 -783.5891158 6.178E-9 4.931E-5 0.1592298 0.1783716 -783.4107442 -783.4098 -783.479788 -5.5950122,3.7858778,1.8091344,-4.8809354,-1.8616089,-0.4869919 C01 [X(B1F3H12O6)] -3.3925338 -0.0252391 0.3785034 2.432463 0.0896416 -0.0312892 0.02596 2.3155241 -0.0752646 0.0546492 0.0097261 2.3096004 -0.6679087 -0.030135 -0.137859 -0.0173148 -0.6025971 -0.0094046 -0.1965113 -0.03246 -1.2658844 -0.6861724 0.0903533 -0.0955468 0.074672 -1.2550282 0.310996 -0.103498 0.2947361 -0.760977 -1.0118451 0.2286531 0.2516663 0.2547089 -0.7516277 -0.1488799 0.2494797 -0.1619047 -0.7433159 -1.5755109 -0.100267 0.1044238 -0.1306828 -1.5133506 0.0302429 0.1342214 0.0017281 -0.7775015 0.361818 0.1636293 -0.0397859 0.2215356 1.5902494 -0.2713136 -0.0530265 -0.2770237 0.4829623 1.2642136 -0.440716 -0.3345941 -0.4807952 0.5598462 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0.0522685 0.3595188 -0.0667977 -0.0031999 -0.0354877 0.3821017 -1.117468 0.0826647 0.012217 0.0503092 -0.7253294 0.1854371 -0.0039529 0.1865943 -1.1055549 0.4088279 -0.0334351 0.0220238 0.0185624 0.2859902 -0.0187999 0.0225923 0.0094288 0.4120013 -0.9912142 -0.0038578 0.2117886 -0.0070749 -1.0176079 -0.0452974 0.2039425 -0.0256473 -0.7727794 0.3499216 -0.0004756 -0.0678272 0.0464203 0.3860014 0.0330537 -0.0761048 0.0025744 0.371276 83.6245374|-2.4339127|82.657587|-1.472389|-2.4230329|77.9781641 0.000183386 -0.000149450 0.000052391 -0.000054984 0.000039516 -0.000098190 -0.000015210 -0.000042385 -0.000013553 -0.000127394 0.000069263 0.000006530 -0.000056122 0.000079913 0.000034707 0.000065122 -0.000010232 0.000001597 0.000037788 0.000005359 -0.000105073 -0.000014655 -0.000028970 0.000025067 -0.000011131 0.000011894 -0.000018415 0.000007708 0.000007847 0.000026154 0.000010313 0.000018580 0.000057839 0.000020166 -0.000034747 0.000022645 -0.000017011 0.000053919 -0.000000507 0.000004203 -0.000049948 0.000048571 -0.000029827 -0.000000120 0.000006389 -0.000000861 0.000027900 -0.000003416 0.000004341 -0.000030464 -0.000004843 -0.000023142 -0.000007542 0.000007529 -0.000073094 0.000022585 -0.000069472 0.000049492 0.000004151 0.000003783 -0.000005108 0.000023347 0.000017480 0.000046022 -0.000010415 0.000002786 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:1.7788,.1418,.1733;2.0305,.1661,1.5504;1.6653,1.4635,-.3126;2.7831,-.5516,-.5028;.4751,-.5447,-.1141;.4305,-1.5391,.1295;-.3469,-.105,.3019;-1.8151,2.142,-1.5269;.4359,2.0337,-1.5881;-2.2453,-1.2982,1.2585;-1.675,.4207,.9068;-2.1037,1.0042,.2253;.0981,-2.9986,.5024;-.801,-2.8643,.8905;-1.518,.975,1.6824;.6565,-3.3004,1.2306;-.2095,2.4074,-2.2112;-.1025,1.8903,-3.0197;-2.6648,1.9089,-1.0862;-3.0476,2.7488,-.8035;-2.3457,-2.2521,1.4532;-3.0859,-2.547,.9083; Gaussian 16 30-Sep-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:1.7788,.1418,.1733;2.0305,.1661,1.5504;1.6653,1.4635,-.3126;2.7831,-.5516,-.5028;.4751,-.5447,-.1141;.4305,-1.5391,.1295;-.3469,-.105,.3019;-1.8151,2.142,-1.5269;.4359,2.0337,-1.5881;-2.2453,-1.2982,1.2585;-1.675,.4207,.9068;-2.1037,1.0042,.2253;.0981,-2.9986,.5024;-.801,-2.8643,.8905;-1.518,.975,1.6824;.6565,-3.3004,1.2306;-.2095,2.4074,-2.2112;-.1025,1.8903,-3.0197;-2.6648,1.9089,-1.0862;-3.0476,2.7488,-.8035;-2.3457,-2.2521,1.4532;-3.0859,-2.547,.9083; 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 CONF113 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 46 654.9090547857 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) -0.0203207181 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.400093 0.000000 1.412696 2.299411 0.000000 1.395220 2.301563 2.312145 0.000000 1.501159 2.386418 2.342756 2.340507 0.000000 2.155303 2.736169 3.276500 2.628669 1.024786 0.000000 2.143826 2.698904 2.624259 3.262498 1.020813 1.640266 0.000000 4.450584 5.306854 3.748106 5.426586 3.802544 4.619162 3.248006 0.000000 2.912939 3.985083 1.861050 3.656626 2.970222 3.964214 2.959605 2.254464 0.000000 4.409586 4.528989 5.038641 5.379985 3.138846 2.914123 2.437740 4.447311 5.137472 0.000000 3.541787 3.769543 3.705667 4.775644 2.568461 2.979519 1.551138 2.984253 3.644520 1.844842 0.000000 3.977477 4.421541 3.834816 5.179938 3.027314 3.591601 2.079130 2.109045 3.286037 2.527606 0.994415 0.000000 3.577021 3.853282 4.798952 3.769253 2.558086 1.542598 2.934417 5.848401 5.459661 2.992389 3.872792 4.576815 0.000000 4.025701 4.199522 5.124385 4.487271 2.831652 1.962584 2.857629 5.651114 5.627044 2.161906 3.399233 4.135803 0.988485 0.000000 3.720293 3.641923 3.788458 5.060191 3.083772 3.539608 2.108052 3.427863 3.954155 2.424130 0.966232 1.570750 4.449051 3.985161 0.000000 3.771755 3.742573 5.108152 3.883679 3.071636 2.089389 3.475533 6.582691 6.037046 3.525557 4.403010 5.211414 0.965987 1.558851 4.817855 0.000000 3.843439 4.918380 2.830292 4.542010 3.685242 4.632808 3.556238 1.765378 0.971819 5.469395 3.977006 3.390166 6.056577 6.144960 4.350201 6.721154 0.000000 4.097780 5.329926 3.261203 4.541403 3.834741 4.686406 3.882570 2.285756 1.536138 5.749873 4.477724 3.914064 6.028799 6.195468 4.995149 6.751597 0.965604 0.000000 4.945187 5.659953 4.421206 6.006212 4.101746 4.790351 3.369833 0.985201 3.143601 3.994895 2.677091 1.689167 5.851564 5.492225 3.138910 6.598116 2.746396 3.210042 0.000000 5.571735 6.164224 4.909617 6.706697 4.871491 5.599372 4.081657 1.552602 3.641675 4.612331 3.198334 2.234437 6.680771 6.278783 3.415499 7.379000 3.186349 3.784445 0.965300 0.000000 4.937714 5.000891 5.745634 5.746569 3.650915 3.157209 3.151338 5.335823 5.946061 0.978743 2.809308 3.488578 2.726503 1.754319 3.339503 3.187756 6.300963 6.496070 4.885134 5.531206 0.000000 5.606752 5.826772 6.336315 6.357559 4.211387 3.739981 3.719331 5.434355 6.294326 1.545592 3.286026 3.747360 3.241415 2.306918 3.932268 3.831046 6.523108 6.634766 4.900074 5.565730 0.965278 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:-.1532,-1.7342,.2287;-.8231,-1.8829,1.449;1.2424,-1.7738,.4445;-.5441,-2.7219,-.676;-.4642,-.4007,-.3865;-1.4408,-.2509,-.6585;-.1893,.4085,.1717;2.8101,1.5327,-.3664;2.4909,-.6984,-.4205;-1.4722,2.4706,.3828;.1268,1.7271,.925;1.0105,2.0507,.6038;-2.8514,.2351,-1.0506;-2.8198,1.1456,-.667;.2177,1.5809,1.8758;-3.5273,-.2384,-.5485;3.1885,-.1368,-.7978;3.116,-.2586,-1.753;2.4914,2.4303,-.1145;3.1288,2.7581,.5321;-2.3837,2.6686,.0865;-2.2942,3.3888,-.55; 0.7212898 0.7153116 0.4230578 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= 2.24D-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 -783.589115766097 -783.589115766 1 7.810592855463e+02 -3.168693195953e+03 9.491446117498e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT128.800S Fri Sep 30 03:49:28 2022 -24.65585 -24.64887 -24.64694 -19.16886 -19.14145 -19.13684 -19.13309 -19.12920 -19.12773 -6.87112 -1.20871 -1.16648 -1.16144 -1.06931 -1.03208 -1.02650 -1.02285 -1.01153 -1.00687 -0.59809 -0.58306 -0.55150 -0.54996 -0.54271 -0.53560 -0.53417 -0.52835 -0.51065 -0.50049 -0.44454 -0.43066 -0.42744 -0.42022 -0.41840 -0.41243 -0.40407 -0.39537 -0.38987 -0.38433 -0.37613 -0.36936 -0.34344 -0.33653 -0.33082 -0.32807 -0.32662 -0.00505 0.02003 0.02460 0.03226 0.06162 0.06625 0.07813 0.09454 0.10838 0.12114 0.12821 0.13125 0.14077 0.14411 0.15141 0.15977 0.16174 0.16938 0.17950 0.18199 0.18859 0.19897 0.20626 0.21335 0.22143 0.22397 0.23053 0.23647 0.24343 0.24861 0.25372 0.25875 0.26421 0.27316 0.27656 0.28113 0.28341 0.29071 0.29432 0.30373 0.31066 0.32126 0.32567 0.32997 0.33687 0.34883 0.35575 0.37624 0.38646 0.40849 0.42543 0.43725 0.44736 0.46932 0.47497 0.50074 0.50221 0.51054 0.51516 0.53003 0.53929 0.55906 0.56851 0.58107 0.60540 0.61362 0.62839 0.63177 0.65481 0.67978 0.71744 0.76769 0.92992 0.93344 0.93668 0.94870 0.95733 0.96992 0.98234 0.98979 1.00053 1.01036 1.03899 1.05630 1.07420 1.07972 1.08747 1.09624 1.10469 1.10832 1.13405 1.16739 1.23017 1.25599 1.26554 1.27411 1.28582 1.28848 1.31046 1.31569 1.32625 1.33942 1.34864 1.35075 1.36499 1.37084 1.37411 1.38566 1.39070 1.41360 1.42480 1.42921 1.43965 1.44034 1.45644 1.46331 1.47635 1.49941 1.52197 1.56643 1.57829 1.58793 1.61131 1.61706 1.62643 1.63917 1.68927 1.72778 1.73763 1.74286 1.79345 1.83125 1.86911 1.95863 1.96991 1.99963 2.01682 2.01850 2.02113 2.02778 2.03841 2.06189 2.21309 2.24268 2.27863 2.30942 2.31595 2.34353 2.34794 2.37117 2.41195 2.42527 2.57623 2.58631 2.59851 2.62208 2.67541 2.70531 2.71819 2.72987 2.74829 2.77603 2.81999 2.90707 3.07797 3.08934 3.09193 3.09923 3.11019 3.13341 3.15157 3.16238 3.17324 3.18871 3.20814 3.27400 3.29152 3.30240 3.31056 3.32937 3.33751 3.45550 3.61842 3.66997 3.67933 3.71645 3.72471 3.76880 3.77248 3.79505 3.79964 3.81365 3.82347 3.83246 3.87622 3.88410 3.89225 3.90021 3.90686 3.92586 3.93881 3.95998 3.96838 4.08361 4.23587 4.25788 4.38579 4.63256 4.64454 4.98360 4.98871 4.99169 4.99455 5.04185 5.11032 5.35774 5.38181 5.38273 5.40296 5.44559 5.53706 5.63458 5.63833 5.65024 5.65817 5.67046 5.73948 6.28804 6.30053 6.34264 6.36949 6.39216 6.43013 6.43529 6.57541 6.64127 14.54259 49.87328 49.87733 49.88924 49.90061 49.92064 49.95257 66.82034 66.82914 66.83453 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 0.957086 -0.414956 -0.427510 -0.413906 -0.892511 0.579966 0.587259 0.425865 0.343791 0.415290 -0.805350 0.477887 -0.743409 0.432641 0.333659 0.325217 -0.665254 0.312953 -0.751390 0.324844 -0.723425 0.321252 -0.00000 0.4562 8.6432 0.6096 8.6767 -56.0718 -70.0860 -59.7013 3.0368 1.3107 5.4953 5.8812 -8.1329 2.2517 3.0368 1.3107 5.4953 -23.6753 63.3020 5.2898 5.9619 10.3378 -0.1243 28.9473 15.6823 0.4981 27.1717 -1313.1461 -1268.7154 -238.3096 141.6886 9.5491 -40.0307 -22.2443 -37.7073 31.3034 -410.3483 -261.1861 -258.7360 21.6896 84.8754 -5.1748 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-318 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF113 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5891158 RMSD=9.292e-09 Dipole=-3.3925328,-0.0252358,0.3785043 Quadrupole=-5.5950231,3.7858865,1.8091367,-4.8809347,-1.8616088,-0.4870001 PG=C01 [X(B1F3H12O6)] 0 1.7788156269 0.1418435547 0.173331257 0 2.030508867 0.1661374828 1.5504006137 0 1.665330005 1.4634600445 -0.3126312887 0 2.7831337814 -0.5515750099 -0.5028011077 0 0.4751384406 -0.5446574004 -0.1141059101 0 0.4304902737 -1.539058589 0.1295311293 0 -0.3468626629 -0.105018151 0.3019358483 0 -1.8150928063 2.1419877965 -1.5269456619 0 0.4359369402 2.0336933305 -1.5881440832 0 -2.2452563122 -1.2982207813 1.258463293 0 -1.6749550543 0.4206555526 0.9068051663 0 -2.1036985982 1.004229695 0.2252768717 0 0.0981426375 -2.9985642773 0.5023524082 0 -0.8009641158 -2.8642586521 0.8905170053 0 -1.5179892528 0.9750420062 1.6824483664 0 0.6564990212 -3.3003666673 1.2305584612 0 -0.2095029149 2.4073637464 -2.2112093236 0 -0.1024634224 1.8903468461 -3.0196808838 0 -2.6648225594 1.908911276 -1.0862011592 0 -3.0475608101 2.7487854838 -0.8034877122 0 -2.3457331359 -2.2521188062 1.4531981931 0 -3.0858986096 -2.5470378177 0.9082761711 Gaussian 16 30-Sep-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:1.7788,.1418,.1733;2.0305,.1661,1.5504;1.6653,1.4635,-.3126;2.7831,-.5516,-.5028;.4751,-.5447,-.1141;.4305,-1.5391,.1295;-.3469,-.105,.3019;-1.8151,2.142,-1.5269;.4359,2.0337,-1.5881;-2.2453,-1.2982,1.2585;-1.675,.4207,.9068;-2.1037,1.0042,.2253;.0981,-2.9986,.5024;-.801,-2.8643,.8905;-1.518,.975,1.6824;.6565,-3.3004,1.2306;-.2095,2.4074,-2.2112;-.1025,1.8903,-3.0197;-2.6648,1.9089,-1.0862;-3.0476,2.7488,-.8035;-2.3457,-2.2521,1.4532;-3.0859,-2.547,.9083; 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 CONF113 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 46 654.9090547857 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) -0.0203207181 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.400093 0.000000 1.412696 2.299411 0.000000 1.395220 2.301563 2.312145 0.000000 1.501159 2.386418 2.342756 2.340507 0.000000 2.155303 2.736169 3.276500 2.628669 1.024786 0.000000 2.143826 2.698904 2.624259 3.262498 1.020813 1.640266 0.000000 4.450584 5.306854 3.748106 5.426586 3.802544 4.619162 3.248006 0.000000 2.912939 3.985083 1.861050 3.656626 2.970222 3.964214 2.959605 2.254464 0.000000 4.409586 4.528989 5.038641 5.379985 3.138846 2.914123 2.437740 4.447311 5.137472 0.000000 3.541787 3.769543 3.705667 4.775644 2.568461 2.979519 1.551138 2.984253 3.644520 1.844842 0.000000 3.977477 4.421541 3.834816 5.179938 3.027314 3.591601 2.079130 2.109045 3.286037 2.527606 0.994415 0.000000 3.577021 3.853282 4.798952 3.769253 2.558086 1.542598 2.934417 5.848401 5.459661 2.992389 3.872792 4.576815 0.000000 4.025701 4.199522 5.124385 4.487271 2.831652 1.962584 2.857629 5.651114 5.627044 2.161906 3.399233 4.135803 0.988485 0.000000 3.720293 3.641923 3.788458 5.060191 3.083772 3.539608 2.108052 3.427863 3.954155 2.424130 0.966232 1.570750 4.449051 3.985161 0.000000 3.771755 3.742573 5.108152 3.883679 3.071636 2.089389 3.475533 6.582691 6.037046 3.525557 4.403010 5.211414 0.965987 1.558851 4.817855 0.000000 3.843439 4.918380 2.830292 4.542010 3.685242 4.632808 3.556238 1.765378 0.971819 5.469395 3.977006 3.390166 6.056577 6.144960 4.350201 6.721154 0.000000 4.097780 5.329926 3.261203 4.541403 3.834741 4.686406 3.882570 2.285756 1.536138 5.749873 4.477724 3.914064 6.028799 6.195468 4.995149 6.751597 0.965604 0.000000 4.945187 5.659953 4.421206 6.006212 4.101746 4.790351 3.369833 0.985201 3.143601 3.994895 2.677091 1.689167 5.851564 5.492225 3.138910 6.598116 2.746396 3.210042 0.000000 5.571735 6.164224 4.909617 6.706697 4.871491 5.599372 4.081657 1.552602 3.641675 4.612331 3.198334 2.234437 6.680771 6.278783 3.415499 7.379000 3.186349 3.784445 0.965300 0.000000 4.937714 5.000891 5.745634 5.746569 3.650915 3.157209 3.151338 5.335823 5.946061 0.978743 2.809308 3.488578 2.726503 1.754319 3.339503 3.187756 6.300963 6.496070 4.885134 5.531206 0.000000 5.606752 5.826772 6.336315 6.357559 4.211387 3.739981 3.719331 5.434355 6.294326 1.545592 3.286026 3.747360 3.241415 2.306918 3.932268 3.831046 6.523108 6.634766 4.900074 5.565730 0.965278 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:-.1532,-1.7342,.2287;-.8231,-1.8829,1.449;1.2424,-1.7738,.4445;-.5441,-2.7219,-.676;-.4642,-.4007,-.3865;-1.4408,-.2509,-.6585;-.1893,.4085,.1717;2.8101,1.5327,-.3664;2.4909,-.6984,-.4205;-1.4722,2.4706,.3828;.1268,1.7271,.925;1.0105,2.0507,.6038;-2.8514,.2351,-1.0506;-2.8198,1.1456,-.667;.2177,1.5809,1.8758;-3.5273,-.2384,-.5485;3.1885,-.1368,-.7978;3.116,-.2586,-1.753;2.4914,2.4303,-.1145;3.1288,2.7581,.5321;-2.3837,2.6686,.0865;-2.2942,3.3888,-.55; 0.7212898 0.7153116 0.4230578 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= 2.24D-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 -783.589115766097 -783.589115766 1 7.810592855463e+02 -3.168693195953e+03 9.491446117498e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.9240 156.47 0.0433 0.000 45 47 -0.11755 46 47 0.64837 46 48 0.17007 46 49 0.11074 -783.297915103 2 Singlet-A 7.9777 155.41 0.0278 0.000 44 47 -0.33452 44 48 -0.13074 45 47 0.56176 45 48 -0.12026 45 49 0.13269 3 Singlet-A 7.9859 155.25 0.1047 0.000 44 47 0.54891 44 48 0.20901 45 47 0.32552 46 47 0.13720 4 Singlet-A 8.1484 152.16 0.0388 0.000 43 47 0.65770 43 48 -0.18458 5 Singlet-A 8.3106 149.19 0.0855 0.000 42 47 0.66970 42 49 0.12647 6 Singlet-A 8.7557 141.60 0.0153 0.000 44 47 0.10169 44 48 -0.14944 46 47 -0.19792 46 48 0.61315 46 51 -0.10765 7 Singlet-A 8.8038 140.83 0.0356 0.000 43 48 0.11763 45 47 0.20433 45 48 0.59243 45 49 -0.17995 45 50 0.11604 45 51 -0.13143 8 Singlet-A 8.8153 140.65 0.0110 0.000 44 47 -0.25416 44 48 0.54743 44 49 -0.12579 44 50 -0.14404 46 48 0.16232 46 49 0.17019 9 Singlet-A 8.9019 139.28 0.0164 0.000 41 47 -0.24236 43 47 0.19332 43 48 0.53778 45 49 0.22690 45 51 0.11039 10 Singlet-A 8.9318 138.81 0.0194 0.000 43 48 -0.10059 44 48 -0.15568 46 47 -0.10443 46 48 -0.14275 46 49 0.62247 46 52 0.14284 11 Singlet-A 8.9526 138.49 0.0054 0.000 41 47 0.10496 43 48 -0.19105 45 48 0.29043 45 49 0.55151 45 51 0.15068 12 Singlet-A 9.0435 137.10 0.0215 0.000 41 47 -0.23590 44 48 0.18899 44 49 0.59743 44 50 0.12832 13 Singlet-A 9.0701 136.70 0.0135 0.000 41 47 0.57217 42 49 -0.12497 43 48 0.24829 44 49 0.24376 14 Singlet-A 9.1681 135.23 0.0022 0.000 42 48 0.20050 43 49 0.61179 46 50 0.20187 15 Singlet-A 9.1862 134.97 0.0009 0.000 42 48 0.27725 43 49 -0.28568 44 50 -0.11173 46 50 0.53823 16 Singlet-A 9.1973 134.80 0.0026 0.000 42 48 0.55899 43 49 -0.10268 44 50 0.18137 45 50 0.17348 46 50 -0.27690 17 Singlet-A 9.2172 134.51 0.0086 0.000 42 48 -0.10157 42 49 -0.13078 44 50 -0.12808 45 48 -0.13599 45 49 0.10336 45 50 0.60675 45 51 -0.12566 46 50 0.10151 18 Singlet-A 9.2461 134.09 0.0028 0.000 40 47 0.54702 42 48 0.13046 44 49 0.11830 44 50 -0.34591 46 50 -0.11489 19 Singlet-A 9.2494 134.05 0.0031 0.000 40 47 0.41014 44 49 -0.11398 44 50 0.49872 46 50 0.17982 20 Singlet-A 9.3180 133.06 0.0002 0.000 41 47 0.14509 42 47 -0.13318 42 49 0.59625 42 50 0.14896 43 50 0.11926 45 50 0.17123 PT5162.800S Fri Sep 30 04:00:16 2022 -24.65585 -24.64887 -24.64694 -19.16886 -19.14145 -19.13684 -19.13309 -19.12920 -19.12773 -6.87112 -1.20871 -1.16648 -1.16144 -1.06931 -1.03208 -1.02650 -1.02285 -1.01153 -1.00687 -0.59809 -0.58306 -0.55150 -0.54996 -0.54271 -0.53560 -0.53417 -0.52835 -0.51065 -0.50049 -0.44454 -0.43066 -0.42744 -0.42022 -0.41840 -0.41243 -0.40407 -0.39537 -0.38987 -0.38433 -0.37613 -0.36936 -0.34344 -0.33653 -0.33082 -0.32807 -0.32662 -0.00505 0.02003 0.02460 0.03226 0.06162 0.06625 0.07813 0.09454 0.10838 0.12114 0.12821 0.13125 0.14077 0.14411 0.15141 0.15977 0.16174 0.16938 0.17950 0.18199 0.18859 0.19897 0.20626 0.21335 0.22143 0.22397 0.23053 0.23647 0.24343 0.24861 0.25372 0.25875 0.26421 0.27316 0.27656 0.28113 0.28341 0.29071 0.29432 0.30373 0.31066 0.32126 0.32567 0.32997 0.33687 0.34883 0.35575 0.37624 0.38646 0.40849 0.42543 0.43725 0.44736 0.46932 0.47497 0.50074 0.50221 0.51054 0.51516 0.53003 0.53929 0.55906 0.56851 0.58107 0.60540 0.61362 0.62839 0.63177 0.65481 0.67978 0.71744 0.76769 0.92992 0.93344 0.93668 0.94870 0.95733 0.96992 0.98234 0.98979 1.00053 1.01036 1.03899 1.05630 1.07420 1.07972 1.08747 1.09624 1.10469 1.10832 1.13405 1.16739 1.23017 1.25599 1.26554 1.27411 1.28582 1.28848 1.31046 1.31569 1.32625 1.33942 1.34864 1.35075 1.36499 1.37084 1.37411 1.38566 1.39070 1.41360 1.42480 1.42921 1.43965 1.44034 1.45644 1.46331 1.47635 1.49941 1.52197 1.56643 1.57829 1.58793 1.61131 1.61706 1.62643 1.63917 1.68927 1.72778 1.73763 1.74286 1.79345 1.83125 1.86911 1.95863 1.96991 1.99963 2.01682 2.01850 2.02113 2.02778 2.03841 2.06189 2.21309 2.24268 2.27863 2.30942 2.31595 2.34353 2.34794 2.37117 2.41195 2.42527 2.57623 2.58631 2.59851 2.62208 2.67541 2.70531 2.71819 2.72987 2.74829 2.77603 2.81999 2.90707 3.07797 3.08934 3.09193 3.09923 3.11019 3.13341 3.15157 3.16238 3.17324 3.18871 3.20814 3.27400 3.29152 3.30240 3.31056 3.32937 3.33751 3.45550 3.61842 3.66997 3.67933 3.71645 3.72471 3.76880 3.77248 3.79505 3.79964 3.81365 3.82347 3.83246 3.87622 3.88410 3.89225 3.90021 3.90686 3.92586 3.93881 3.95998 3.96838 4.08361 4.23587 4.25788 4.38579 4.63256 4.64454 4.98360 4.98871 4.99169 4.99455 5.04185 5.11032 5.35774 5.38181 5.38273 5.40296 5.44559 5.53706 5.63458 5.63833 5.65024 5.65817 5.67046 5.73948 6.28804 6.30053 6.34264 6.36949 6.39216 6.43013 6.43529 6.57541 6.64127 14.54259 49.87328 49.87733 49.88924 49.90061 49.92064 49.95257 66.82034 66.82914 66.83453 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 0.957086 -0.414956 -0.427510 -0.413906 -0.892511 0.579966 0.587259 0.425865 0.343791 0.415290 -0.805350 0.477887 -0.743409 0.432641 0.333659 0.325217 -0.665254 0.312953 -0.751390 0.324844 -0.723425 0.321252 -0.00000 0.4562 8.6432 0.6096 8.6767 -56.0718 -70.0860 -59.7013 3.0368 1.3107 5.4953 5.8812 -8.1329 2.2517 3.0368 1.3107 5.4953 -23.6753 63.3020 5.2898 5.9619 10.3378 -0.1243 28.9473 15.6823 0.4981 27.1717 -1313.1461 -1268.7154 -238.3096 141.6886 9.5491 -40.0307 -22.2443 -37.7073 31.3034 -410.3483 -261.1861 -258.7360 21.6896 84.8754 -5.1748 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-318 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF113 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5891158 RMSD=9.292e-09 PG=C01 [X(B1F3H12O6)] 0 1.7788156269 0.1418435547 0.173331257 0 2.030508867 0.1661374828 1.5504006137 0 1.665330005 1.4634600445 -0.3126312887 0 2.7831337814 -0.5515750099 -0.5028011077 0 0.4751384406 -0.5446574004 -0.1141059101 0 0.4304902737 -1.539058589 0.1295311293 0 -0.3468626629 -0.105018151 0.3019358483 0 -1.8150928063 2.1419877965 -1.5269456619 0 0.4359369402 2.0336933305 -1.5881440832 0 -2.2452563122 -1.2982207813 1.258463293 0 -1.6749550543 0.4206555526 0.9068051663 0 -2.1036985982 1.004229695 0.2252768717 0 0.0981426375 -2.9985642773 0.5023524082 0 -0.8009641158 -2.8642586521 0.8905170053 0 -1.5179892528 0.9750420062 1.6824483664 0 0.6564990212 -3.3003666673 1.2305584612 0 -0.2095029149 2.4073637464 -2.2112093236 0 -0.1024634224 1.8903468461 -3.0196808838 0 -2.6648225594 1.908911276 -1.0862011592 0 -3.0475608101 2.7487854838 -0.8034877122 0 -2.3457331359 -2.2521188062 1.4531981931 0 -3.0858986096 -2.5470378177 0.9082761711 Gaussian 16 30-Sep-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:1.7788,.1418,.1733;2.0305,.1661,1.5504;1.6653,1.4635,-.3126;2.7831,-.5516,-.5028;.4751,-.5447,-.1141;.4305,-1.5391,.1295;-.3469,-.105,.3019;-1.8151,2.142,-1.5269;.4359,2.0337,-1.5881;-2.2453,-1.2982,1.2585;-1.675,.4207,.9068;-2.1037,1.0042,.2253;.0981,-2.9986,.5024;-.801,-2.8643,.8905;-1.518,.975,1.6824;.6565,-3.3004,1.2306;-.2095,2.4074,-2.2112;-.1025,1.8903,-3.0197;-2.6648,1.9089,-1.0862;-3.0476,2.7488,-.8035;-2.3457,-2.2521,1.4532;-3.0859,-2.547,.9083; 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 CONF113 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 46 654.9090547857 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) -0.0203207181 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.400093 0.000000 1.412696 2.299411 0.000000 1.395220 2.301563 2.312145 0.000000 1.501159 2.386418 2.342756 2.340507 0.000000 2.155303 2.736169 3.276500 2.628669 1.024786 0.000000 2.143826 2.698904 2.624259 3.262498 1.020813 1.640266 0.000000 4.450584 5.306854 3.748106 5.426586 3.802544 4.619162 3.248006 0.000000 2.912939 3.985083 1.861050 3.656626 2.970222 3.964214 2.959605 2.254464 0.000000 4.409586 4.528989 5.038641 5.379985 3.138846 2.914123 2.437740 4.447311 5.137472 0.000000 3.541787 3.769543 3.705667 4.775644 2.568461 2.979519 1.551138 2.984253 3.644520 1.844842 0.000000 3.977477 4.421541 3.834816 5.179938 3.027314 3.591601 2.079130 2.109045 3.286037 2.527606 0.994415 0.000000 3.577021 3.853282 4.798952 3.769253 2.558086 1.542598 2.934417 5.848401 5.459661 2.992389 3.872792 4.576815 0.000000 4.025701 4.199522 5.124385 4.487271 2.831652 1.962584 2.857629 5.651114 5.627044 2.161906 3.399233 4.135803 0.988485 0.000000 3.720293 3.641923 3.788458 5.060191 3.083772 3.539608 2.108052 3.427863 3.954155 2.424130 0.966232 1.570750 4.449051 3.985161 0.000000 3.771755 3.742573 5.108152 3.883679 3.071636 2.089389 3.475533 6.582691 6.037046 3.525557 4.403010 5.211414 0.965987 1.558851 4.817855 0.000000 3.843439 4.918380 2.830292 4.542010 3.685242 4.632808 3.556238 1.765378 0.971819 5.469395 3.977006 3.390166 6.056577 6.144960 4.350201 6.721154 0.000000 4.097780 5.329926 3.261203 4.541403 3.834741 4.686406 3.882570 2.285756 1.536138 5.749873 4.477724 3.914064 6.028799 6.195468 4.995149 6.751597 0.965604 0.000000 4.945187 5.659953 4.421206 6.006212 4.101746 4.790351 3.369833 0.985201 3.143601 3.994895 2.677091 1.689167 5.851564 5.492225 3.138910 6.598116 2.746396 3.210042 0.000000 5.571735 6.164224 4.909617 6.706697 4.871491 5.599372 4.081657 1.552602 3.641675 4.612331 3.198334 2.234437 6.680771 6.278783 3.415499 7.379000 3.186349 3.784445 0.965300 0.000000 4.937714 5.000891 5.745634 5.746569 3.650915 3.157209 3.151338 5.335823 5.946061 0.978743 2.809308 3.488578 2.726503 1.754319 3.339503 3.187756 6.300963 6.496070 4.885134 5.531206 0.000000 5.606752 5.826772 6.336315 6.357559 4.211387 3.739981 3.719331 5.434355 6.294326 1.545592 3.286026 3.747360 3.241415 2.306918 3.932268 3.831046 6.523108 6.634766 4.900074 5.565730 0.965278 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:-.1532,-1.7342,.2287;-.8231,-1.8829,1.449;1.2424,-1.7738,.4445;-.5441,-2.7219,-.676;-.4642,-.4007,-.3865;-1.4408,-.2509,-.6585;-.1893,.4085,.1717;2.8101,1.5327,-.3664;2.4909,-.6984,-.4205;-1.4722,2.4706,.3828;.1268,1.7271,.925;1.0105,2.0507,.6038;-2.8514,.2351,-1.0506;-2.8198,1.1456,-.667;.2177,1.5809,1.8758;-3.5273,-.2384,-.5485;3.1885,-.1368,-.7978;3.116,-.2586,-1.753;2.4914,2.4303,-.1145;3.1288,2.7581,.5321;-2.3837,2.6686,.0865;-2.2942,3.3888,-.55; 0.7212898 0.7153116 0.4230578 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= 6.45D-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 -783.593777517226 -783.627594557812 -0.033817040587 -783.627753395849 -0.000158838037 -783.627911144521 -0.000157748672 -783.627920510344 -0.000009365824 -783.627921302321 -0.000000791977 -783.627921332003 -0.000000029681 -783.627921340641 -0.000000008638 -783.627921340699 -0.000000000058 -783.627921340719 -0.000000000020 -783.627921341 10 7.809472090028e+02 -3.168900320696e+03 9.494250074618e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT2443.100S Fri Sep 30 04:05:23 2022 -24.65388 -24.64683 -24.64499 -19.16673 -19.14102 -19.13652 -19.13285 -19.12909 -19.12750 -6.86043 -1.20471 -1.16322 -1.15812 -1.06702 -1.03107 -1.02529 -1.02175 -1.01041 -1.00575 -0.59456 -0.58081 -0.54972 -0.54854 -0.54132 -0.53449 -0.53305 -0.52579 -0.50755 -0.49764 -0.44388 -0.43000 -0.42625 -0.41913 -0.41771 -0.41210 -0.40351 -0.39459 -0.38962 -0.38421 -0.37540 -0.36881 -0.34341 -0.33647 -0.33102 -0.32837 -0.32684 -0.00561 0.01958 0.02400 0.03158 0.05953 0.06435 0.07564 0.09089 0.10565 0.11826 0.12517 0.12883 0.13898 0.14196 0.14869 0.15680 0.15934 0.16686 0.17730 0.17994 0.18579 0.19514 0.20066 0.20768 0.21311 0.21619 0.22435 0.23506 0.23615 0.24042 0.24918 0.25167 0.25795 0.26318 0.26938 0.27393 0.28044 0.28218 0.28775 0.29409 0.29654 0.30318 0.31564 0.31786 0.32170 0.34335 0.35080 0.36723 0.37907 0.38396 0.39037 0.40782 0.41595 0.44016 0.44688 0.45793 0.46446 0.47217 0.48837 0.48977 0.49828 0.50964 0.52315 0.53379 0.53897 0.55077 0.55990 0.57238 0.57687 0.59628 0.59900 0.60751 0.63054 0.64047 0.64722 0.65241 0.67336 0.67492 0.69105 0.70424 0.71029 0.72942 0.73252 0.75263 0.76696 0.78764 0.78954 0.80449 0.80658 0.82348 0.82836 0.83412 0.84089 0.84556 0.86239 0.88050 0.90836 0.92093 0.93539 0.94139 0.94973 0.95723 0.96309 0.97694 0.99658 1.00081 1.01063 1.01725 1.02645 1.02985 1.04539 1.06081 1.07323 1.07716 1.09003 1.09275 1.09833 1.11545 1.11852 1.12515 1.13359 1.14103 1.14752 1.16319 1.16938 1.18291 1.19028 1.20841 1.20910 1.22830 1.23939 1.25089 1.26562 1.27581 1.28394 1.29433 1.31133 1.31191 1.31839 1.32250 1.32922 1.34504 1.35267 1.35789 1.37120 1.37599 1.38386 1.39550 1.40836 1.41504 1.43236 1.44940 1.45591 1.47749 1.50426 1.51435 1.52523 1.53066 1.54046 1.55037 1.55077 1.56577 1.57883 1.58676 1.60067 1.60794 1.63460 1.64691 1.64932 1.65499 1.66235 1.68496 1.70890 1.72572 1.75129 1.77319 1.77441 1.82736 1.83420 1.85227 1.86774 1.88562 1.93234 1.96037 1.99102 2.01770 2.06196 2.10293 2.12195 2.16950 2.17901 2.19171 2.19768 2.27649 2.29622 2.31805 2.32868 2.35564 2.46676 2.52760 2.55123 2.60228 2.65341 2.68821 2.69473 2.71145 2.73888 2.75122 2.77938 2.79394 2.80231 2.82596 2.83390 2.84648 2.86815 2.94513 2.97885 3.08166 3.10671 3.13999 3.14520 3.16077 3.17144 3.19432 3.23141 3.24610 3.26412 3.28426 3.30057 3.31010 3.31709 3.33549 3.34758 3.35854 3.38646 3.40145 3.42941 3.43854 3.45074 3.46548 3.48028 3.49213 3.50856 3.51878 3.53801 3.56809 3.59570 3.61804 3.65358 3.66395 3.73388 3.75420 3.77108 3.77636 3.80710 3.90105 4.01031 4.01954 4.02850 4.03575 4.05069 4.05355 4.13213 4.16245 4.18246 4.20725 4.21144 4.24703 4.27858 4.30294 4.30781 4.32069 4.34180 4.36964 4.39282 4.61358 4.61638 4.61830 4.62670 4.63133 4.64138 4.64531 4.66220 4.67387 4.67965 4.70907 4.71366 4.73771 4.77193 4.78474 4.80209 4.81808 4.83046 4.83945 4.84520 4.87659 4.87915 4.90665 4.94739 4.95342 4.98120 4.98677 5.05021 5.05679 5.06631 5.07299 5.07508 5.09196 5.10848 5.14706 5.15160 5.16758 5.18505 5.20702 5.23555 5.26295 5.27054 5.27687 5.27897 5.29499 5.31186 5.31837 5.33182 5.37146 5.37605 5.38432 5.39194 5.43172 5.43607 5.46007 5.47727 5.48699 5.49177 5.53952 5.54785 5.56164 5.58311 5.59208 5.60096 5.62163 5.62917 5.66102 5.68281 5.71069 5.71880 5.73542 5.75076 5.78004 5.80469 5.80894 5.82284 5.90841 5.93178 5.96959 6.07068 6.35241 6.37181 6.43779 6.49290 6.51603 6.56499 6.63960 6.64472 6.64642 6.65394 6.67480 6.70254 6.73248 6.74732 6.75671 6.80133 6.86104 6.90033 6.92919 6.93648 6.94667 6.95308 6.96661 6.99068 6.99740 6.99919 7.00906 7.03508 7.06406 7.07425 7.12158 7.14718 7.17972 7.21788 7.34191 7.36266 7.39169 7.41425 7.44835 7.64608 8.02028 8.03316 14.36558 14.37996 14.38263 14.38527 14.39018 14.39604 14.40725 14.41248 14.42104 14.42376 14.43147 14.44756 14.45841 14.46302 14.46701 14.48656 14.51975 14.57583 14.66047 14.66821 14.66904 14.68117 14.68936 14.77501 14.97477 15.03640 15.04247 15.05773 15.06809 15.07848 15.98148 19.31587 19.32930 19.35366 19.35670 19.36412 19.37513 19.38613 19.39182 19.44231 19.44697 19.47573 19.53975 19.57484 19.60372 19.61715 49.99696 50.01551 50.02377 50.03026 50.05998 50.10561 66.97931 67.06558 67.07272 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 1.280415 -0.485719 -0.470603 -0.470599 -1.183156 0.695988 0.703874 0.504423 0.403695 0.485843 -0.833766 0.535940 -0.817214 0.507763 0.284313 0.288402 -0.707986 0.286197 -0.817206 0.297968 -0.781593 0.293022 -0.00000 0.4086 8.6374 0.5403 8.6640 -55.2800 -69.4933 -59.2499 2.9286 1.3719 5.3398 6.0610 -8.1522 2.0912 2.9286 1.3719 5.3398 -23.0031 63.3573 4.8762 5.8113 10.9490 -0.3912 27.9214 15.5270 0.4129 26.1147 -1299.4170 -1261.9533 -236.6617 136.5219 9.3684 -38.8044 -23.5006 -36.1511 30.6377 -406.4873 -258.8877 -257.5765 21.7180 82.8459 -5.1025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-318 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF113 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6279213 RMSD=2.776e-09 Dipole=-3.388786,-0.0545818,0.3635547 Quadrupole=-5.620522,3.9191866,1.7013354,-4.7734486,-1.7983624,-0.5736243 PG=C01 [X(B1F3H12O6)] 0 1.7788156269 0.1418435547 0.173331257 0 2.030508867 0.1661374828 1.5504006137 0 1.665330005 1.4634600445 -0.3126312887 0 2.7831337814 -0.5515750099 -0.5028011077 0 0.4751384406 -0.5446574004 -0.1141059101 0 0.4304902737 -1.539058589 0.1295311293 0 -0.3468626629 -0.105018151 0.3019358483 0 -1.8150928063 2.1419877965 -1.5269456619 0 0.4359369402 2.0336933305 -1.5881440832 0 -2.2452563122 -1.2982207813 1.258463293 0 -1.6749550543 0.4206555526 0.9068051663 0 -2.1036985982 1.004229695 0.2252768717 0 0.0981426375 -2.9985642773 0.5023524082 0 -0.8009641158 -2.8642586521 0.8905170053 0 -1.5179892528 0.9750420062 1.6824483664 0 0.6564990212 -3.3003666673 1.2305584612 0 -0.2095029149 2.4073637464 -2.2112093236 0 -0.1024634224 1.8903468461 -3.0196808838 0 -2.6648225594 1.908911276 -1.0862011592 0 -3.0475608101 2.7487854838 -0.8034877122 0 -2.3457331359 -2.2521188062 1.4531981931 0 -3.0858986096 -2.5470378177 0.9082761711