Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF169 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4167,1.6677,1.3408;1.0373,.8687,1.5673;.7498,2.0787,.4477;2.0069,-.4264,2.7732;2.9905,.6742,-1.4672;3.2923,.4094,-.592;-1.9653,.8777,.9202;-.5335,1.3227,1.1916;2.3675,-.033,-1.7286;-2.4208,.7401,1.7581;1.9839,-.2315,1.8298;1.6307,-1.0521,1.3942;1.077,-1.2482,-1.9617;.2264,-.7983,-1.8682;1.0081,-1.7631,-2.7725;1.262,2.6027,-.8302;1.7631,3.4047,-.6443;1.9363,1.9307,-1.1131;.9813,-2.3596,.591;1.1099,-2.1027,-.342;.037,-2.2095,.7277;-2.1993,-.1956,-.0302;-1.4575,.1094,-1.1893;-1.7718,-1.4482,.4712;-3.5532,-.3101,-.3591; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071877/Gau-17923.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071877/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF16 #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 7H2O-BF3/ CONF169 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 9 11 12 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 13 12 19 14 15 20 17 18 20 21 23 24 25 1.0367 1.038 1.0218 1.4749 1.4731 0.9636 0.9629 0.978 1.6779 1.5238 0.9636 1.4526 1.7878 0.9939 1.6662 0.9667 0.963 1.8315 0.9638 0.9931 0.9763 0.9659 1.4096 1.4153 1.398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 9 9 9 14 14 15 3 3 17 12 12 20 13 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 20 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 20 15 20 20 17 18 18 20 21 21 19 23 24 25 24 25 25 107.5203 109.1678 107.8384 104.1088 102.1832 101.4045 109.3288 118.9287 112.7854 109.9038 108.0408 105.6982 107.8328 121.6569 100.8857 105.5005 98.481 119.7612 108.0307 104.039 105.3706 101.7036 101.0087 102.8948 164.9131 107.0566 111.9313 111.7439 108.8971 109.5096 107.6624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 5 11 5 1 1 1 5 11 5 2 3 8 9 12 18 2 3 8 9 12 18 11 16 7 13 19 16 11 16 7 13 19 16 5 6 13 1 5 2 5 6 13 1 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.7166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2825 180.4157 170.5061 177.6028 173.8367 178.2991 179.2757 183.2144 181.2285 183.1872 182.3896 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 3 3 8 8 2 2 8 8 6 6 6 18 18 18 6 6 9 9 8 8 8 10 10 10 2 2 4 4 9 14 15 12 21 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 19 19 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 22 22 22 22 22 22 19 19 19 19 20 20 20 20 20 10 22 10 22 4 12 4 12 17 18 17 18 14 15 20 14 15 20 3 17 3 17 23 24 25 23 24 25 20 21 20 21 19 19 19 13 13 80.8438 -51.7554 -162.553 64.8477 155.5755 -88.6899 -88.036 27.6986 -102.7224 8.6 140.3194 -108.3582 106.2797 -131.4364 4.8279 2.3579 124.6418 -99.0939 -33.1887 79.7082 73.3764 -173.7268 -48.6168 70.6404 -168.5147 -178.5839 -59.3267 61.5182 69.4398 -35.923 -173.093 81.5442 82.5931 -27.5261 -140.8868 -59.6708 44.6579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 800.9944941525 25 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= 326 RedAO= T EigKep= 1.96D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 33 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00273 0.00313 0.00394 0.00644 0.00693 0.00719 0.01319 0.01402 0.01572 0.01938 0.02078 0.02172 0.02693 0.03063 0.03321 0.03529 0.03584 0.04143 0.04518 0.05209 0.05259 0.05619 0.05822 0.06259 0.07177 0.07694 0.08000 0.08454 0.08539 0.09032 0.09596 0.09820 0.09985 0.10691 0.10898 0.11508 0.11913 0.12200 0.12586 0.12949 0.13455 0.14101 0.15209 0.19869 0.21853 0.23182 0.25027 0.26568 0.31536 0.38648 0.40892 0.42182 0.43168 0.43353 0.45234 0.47345 0.47779 0.51071 0.52271 0.52938 0.54518 0.54705 0.54739 0.54925 0.55515 0.57966 0.79573 2.13794 -2.72299155e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 1.92441 1.93727 1.94304 2.95586 2.91945 1.82461 1.84182 1.84995 3.30171 2.86032 1.82354 2.73770 3.45103 1.87712 3.22783 1.83849 1.82398 3.53567 1.82551 1.87165 1.84769 1.83735 2.69268 2.70580 2.66675 1.85070 1.89976 1.89019 1.80860 1.71928 1.79649 1.97577 2.08306 1.96869 2.03589 1.89706 1.86963 1.87025 2.19892 1.61180 1.85375 1.65345 2.19106 1.94667 1.73361 1.84714 1.75351 1.81286 1.79733 2.81060 1.87501 1.95081 1.95902 1.89396 1.90422 1.87965 3.02089 3.01821 3.13910 2.96699 2.99115 2.92053 3.14481 3.10471 3.18496 3.20526 3.22942 3.19355 1.51616 -0.88070 -2.76472 1.12160 2.34094 -1.79730 -1.94070 0.20424 -1.78301 0.14202 2.49604 -1.86212 1.44749 -2.62810 -0.20750 -0.30120 1.90641 -1.95618 -0.32032 1.66217 1.51092 -2.78979 -0.67574 1.40008 -2.76899 -3.06000 -0.98419 1.12993 1.46425 -0.37195 -2.57217 1.87481 1.36017 -0.51495 -2.50104 -1.10114 0.76675 -0.00001 -0.00004 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00005 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00005 -0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00006 0.00006 -0.00003 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00003 -0.00000 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00004 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00008 0.00007 -0.00004 -0.00020 -0.00010 -0.00000 0.00003 -0.00001 -0.00100 0.00001 -0.00001 -0.00044 0.00006 -0.00001 0.00023 -0.00004 -0.00002 0.00057 0.00001 0.00015 -0.00003 -0.00002 0.00008 0.00015 0.00008 0.00014 0.00020 0.00012 -0.00001 -0.00004 0.00034 0.00006 -0.00012 0.00028 -0.00056 0.00024 0.00020 -0.00050 -0.00010 -0.00008 0.00001 0.00032 0.00035 0.00018 -0.00026 -0.00018 0.00022 -0.00021 -0.00001 0.00002 0.00005 0.00012 0.00015 -0.00012 -0.00006 -0.00015 0.00003 -0.00008 -0.00001 -0.00033 -0.00064 0.00034 0.00041 -0.00016 -0.00016 0.00011 -0.00005 -0.00038 0.00020 -0.00014 0.00053 0.00019 -0.00044 -0.00045 -0.00022 -0.00023 0.00100 0.00071 0.00071 0.00042 0.00036 -0.00030 0.00007 0.00039 -0.00026 0.00011 0.00024 0.00034 0.00031 0.00040 0.00017 0.00013 0.00013 -0.00014 -0.00018 -0.00018 -0.00007 -0.00004 -0.00026 -0.00022 0.00072 0.00120 0.00078 -0.00083 -0.00099 -0.00002 -0.00010 -0.00005 0.00009 0.00024 -0.00002 -0.00001 0.00003 -0.00035 0.00032 -0.00002 0.00006 -0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00045 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00003 -0.00005 -0.00012 -0.00014 -0.00019 0.00003 0.00011 0.00008 0.00006 -0.00005 0.00018 -0.00026 0.00008 0.00000 0.00012 -0.00025 0.00008 0.00003 -0.00002 0.00010 0.00004 0.00033 0.00008 -0.00000 -0.00007 0.00006 0.00000 -0.00005 -0.00002 0.00001 0.00000 0.00003 0.00003 0.00012 -0.00012 0.00001 -0.00001 -0.00009 -0.00015 -0.00021 -0.00003 -0.00005 -0.00002 -0.00004 0.00010 0.00056 0.00026 0.00024 -0.00006 0.00020 0.00008 -0.00008 -0.00020 -0.00061 -0.00037 -0.00029 -0.00004 0.00011 0.00006 0.00010 -0.00002 -0.00007 -0.00003 -0.00008 0.00010 -0.00003 0.00015 0.00012 0.00008 0.00010 -0.00015 -0.00019 -0.00017 -0.00003 -0.00007 -0.00026 -0.00030 0.00028 0.00015 0.00008 -0.00017 -0.00023 0.00006 -0.00002 -0.00009 -0.00011 0.00014 -0.00002 0.00002 0.00001 -0.00135 0.00033 -0.00003 -0.00039 0.00006 -0.00003 0.00022 -0.00002 -0.00000 0.00012 0.00001 0.00016 -0.00003 -0.00002 0.00009 0.00018 0.00004 0.00002 0.00006 -0.00007 0.00002 0.00007 0.00042 0.00012 -0.00017 0.00046 -0.00081 0.00032 0.00020 -0.00037 -0.00035 0.00000 0.00004 0.00030 0.00046 0.00022 0.00007 -0.00011 0.00022 -0.00029 0.00005 0.00002 0.00000 0.00010 0.00016 -0.00012 -0.00004 -0.00013 0.00016 -0.00020 -0.00000 -0.00034 -0.00073 0.00019 0.00020 -0.00020 -0.00021 0.00009 -0.00009 -0.00028 0.00076 0.00011 0.00077 0.00013 -0.00024 -0.00038 -0.00029 -0.00043 0.00039 0.00034 0.00042 0.00038 0.00046 -0.00023 0.00018 0.00037 -0.00033 0.00009 0.00017 0.00044 0.00028 0.00055 0.00029 0.00021 0.00023 -0.00029 -0.00037 -0.00035 -0.00011 -0.00011 -0.00051 -0.00052 0.00099 0.00135 0.00086 -0.00099 -0.00122 1.92447 1.93724 1.94295 2.95574 2.91959 1.82459 1.84184 1.84996 3.30037 2.86065 1.82351 2.73732 3.45108 1.87709 3.22804 1.83847 1.82398 3.53579 1.82552 1.87181 1.84766 1.83733 2.69277 2.70598 2.66678 1.85072 1.89982 1.89012 1.80862 1.71934 1.79692 1.97588 2.08289 1.96916 2.03508 1.89739 1.86983 1.86987 2.19856 1.61180 1.85379 1.65375 2.19152 1.94689 1.73368 1.84703 1.75373 1.81258 1.79738 2.81062 1.87501 1.95091 1.95918 1.89384 1.90418 1.87952 3.02105 3.01801 3.13910 2.96664 2.99042 2.92072 3.14501 3.10452 3.18475 3.20535 3.22933 3.19327 1.51692 -0.88059 -2.76395 1.12173 2.34070 -1.79767 -1.94100 0.20382 -1.78263 0.14236 2.49646 -1.86174 1.44795 -2.62833 -0.20732 -0.30083 1.90608 -1.95610 -0.32015 1.66261 1.51120 -2.78923 -0.67545 1.40028 -2.76876 -3.06029 -0.98456 1.12959 1.46415 -0.37206 -2.57269 1.87429 1.36116 -0.51361 -2.50017 -1.10214 0.76554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000020 0.001235 0.000428 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.346843e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 9 11 12 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 13 12 19 14 15 20 17 18 20 21 23 24 25 1.0184 1.0252 1.0282 1.5642 1.5449 0.9655 0.9747 0.9789 1.7472 1.5136 0.965 1.4487 1.8262 0.9933 1.7081 0.9729 0.9652 1.871 0.966 0.9904 0.9778 0.9723 1.4249 1.4318 1.4112 -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 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 2 2 3 6 6 9 8 8 10 2 2 4 9 9 9 14 14 15 3 3 17 12 12 20 13 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 20 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 20 15 20 20 17 18 18 20 21 21 19 23 24 25 24 25 25 106.0374 108.8481 108.3 103.625 98.5073 102.9315 113.2031 119.3504 112.7978 116.6481 108.6936 107.1221 107.1572 125.9887 92.3495 106.2119 94.7356 125.5386 111.536 99.3287 105.8331 100.4686 103.8695 102.9794 161.0356 107.43 111.773 112.2435 108.516 109.1035 107.6958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 1 1 5 11 5 1 1 1 5 11 2 3 8 9 12 18 2 3 8 9 12 11 16 7 13 19 16 11 16 7 13 19 5 6 13 1 5 2 5 6 13 1 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.0844 -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 = 0.0 172.9307 179.8574 169.9958 171.3805 167.3341 180.1841 177.8869 182.485 183.6481 185.0323 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 3 3 8 8 2 2 8 8 6 6 6 18 18 18 6 6 9 9 8 8 8 10 10 10 2 2 4 4 9 14 15 12 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 19 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 22 22 22 22 22 22 19 19 19 19 20 20 20 20 10 22 10 22 4 12 4 12 17 18 17 18 14 15 20 14 15 20 3 17 3 17 23 24 25 23 24 25 20 21 20 21 19 19 19 13 86.8697 -50.4605 -158.4071 64.2628 134.1262 -102.9774 -111.194 11.7024 -102.159 8.1369 143.0125 -106.6916 82.9349 -150.5789 -11.8889 -17.2572 109.229 -112.081 -18.3527 95.2352 86.5691 -159.8429 -38.7169 80.2186 -158.6512 -175.3252 -56.3898 64.7404 83.8955 -21.311 -147.3748 107.4187 77.9321 -29.5046 -143.2988 -63.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0250315210 PCM SMD-Coulomb. 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0.8257750 0.5105149 0.4558899 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= 337 336 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.80D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -3.17950725e+00 -2.04814035e-01 1.62519789e+00 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000321270 0.000524615 0.000212019 -0.001258175 0.002187241 -0.000933399 -0.000924383 -0.001094498 0.002587615 0.000725482 -0.000408068 0.002579665 0.001200566 0.001487050 -0.002012653 0.001925498 -0.000909560 0.003211202 0.000153870 0.001495243 0.001766627 -0.000154853 0.000033223 -0.000251385 -0.001925681 -0.002470934 -0.000832948 -0.001356486 -0.000746464 0.000758954 0.002403127 -0.000099844 -0.000186959 0.000205149 -0.000790589 -0.000213727 0.002308010 0.000008638 0.001310185 -0.004948609 0.002536890 0.001335433 0.000352275 -0.001714549 -0.002508744 -0.000500807 0.001239191 -0.002178420 0.000937550 0.002704254 -0.000183656 0.000067275 -0.000223381 -0.000465381 0.002207008 -0.001820670 0.000969397 0.000667087 0.000512768 -0.002896566 -0.005213208 0.000688339 0.000504420 0.002301019 0.005394193 0.004314040 0.006441723 0.000159345 -0.007831577 0.004263971 -0.008258625 0.003741458 -0.010198679 -0.000433809 -0.002795598 0.010198679 0.002708790 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.076176737688 -860.076178169903 -0.000001432215 -860.076178159020 0.000000010882 -860.076178192330 -0.000000033310 -860.076178192698 -0.000000000368 -860.076178192669 0.000000000028 -860.076178193 6 8.572817203678e+02 -3.657650482921e+03 1.131361700282e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT15107S Tue Apr 25 10:14:48 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.771346 0.535019 0.526695 0.346969 -0.664278 0.302383 -0.840960 0.547594 0.387873 0.326511 -0.785409 0.449014 -0.669292 0.330830 0.346063 -0.774195 0.341297 0.450987 -0.679932 0.371072 0.322590 1.023473 -0.475660 -0.490284 -0.457014 0.00000 -24.64692 -24.64378 -24.63727 -19.17494 -19.13908 -19.13853 -19.13548 -19.12638 -19.12427 -19.11951 -6.85594 -1.19726 -1.15618 -1.15022 -1.07956 -1.03216 -1.02624 -1.02319 -1.01151 -1.00930 -1.00144 -0.58227 -0.57870 -0.57078 -0.54986 -0.54783 -0.54111 -0.53582 -0.52671 -0.51987 -0.49965 -0.49731 -0.44888 -0.43715 -0.42578 -0.41872 -0.41469 -0.41046 -0.40370 -0.39719 -0.39060 -0.38729 -0.37657 -0.36881 -0.36355 -0.34207 -0.33683 -0.33431 -0.32639 -0.32539 -0.32091 -0.00396 0.02062 0.02783 0.03250 0.05978 0.06511 0.07409 0.09320 0.10392 0.11078 0.12596 0.12928 0.13171 0.13638 0.14423 0.15326 0.16145 0.16816 0.17323 0.18324 0.18690 0.19432 0.20205 0.20724 0.21058 0.21453 0.22572 0.23062 0.23563 0.23836 0.24604 0.25507 0.25611 0.26245 0.26484 0.26962 0.27114 0.27763 0.28179 0.28878 0.28993 0.30011 0.30286 0.30900 0.31821 0.32679 0.32746 0.34298 0.34401 0.36307 0.37456 0.38469 0.39591 0.41279 0.42800 0.43396 0.44880 0.47279 0.47978 0.49625 0.50849 0.51509 0.52461 0.52783 0.53530 0.55457 0.56021 0.57208 0.57498 0.57854 0.58708 0.59606 0.60779 0.63105 0.64933 0.65779 0.66291 0.68755 0.69355 0.76079 0.92664 0.93692 0.95773 0.96538 0.97896 0.98191 0.99369 1.00176 1.01024 1.01507 1.03092 1.04734 1.05253 1.06727 1.07502 1.08183 1.08452 1.08787 1.10549 1.11169 1.12064 1.15156 1.18869 1.21151 1.22259 1.26038 1.26415 1.29095 1.29993 1.30798 1.31785 1.32294 1.33697 1.34743 1.35610 1.36548 1.37365 1.38367 1.39008 1.39979 1.40947 1.41886 1.42660 1.43243 1.45190 1.46406 1.47626 1.49560 1.50668 1.51149 1.51904 1.55229 1.56070 1.58822 1.59522 1.60425 1.61873 1.63479 1.65296 1.68044 1.70546 1.71544 1.72413 1.77206 1.78175 1.78775 1.82864 1.86880 1.91147 1.96206 2.01060 2.02278 2.02831 2.04461 2.04799 2.09833 2.13296 2.18219 2.20713 2.21951 2.26214 2.26399 2.28812 2.32041 2.35126 2.35790 2.38015 2.41824 2.43306 2.46895 2.53711 2.56070 2.62236 2.64169 2.68129 2.69278 2.70684 2.73586 2.76490 2.77061 2.80031 2.82555 2.85121 2.89686 3.08887 3.09326 3.09918 3.10388 3.11664 3.13191 3.14705 3.14968 3.16428 3.17070 3.18230 3.19713 3.23323 3.26961 3.29425 3.30926 3.31705 3.32584 3.35539 3.38765 3.50397 3.52901 3.67016 3.69128 3.72205 3.74006 3.75097 3.78769 3.79593 3.81456 3.81588 3.83014 3.84253 3.85921 3.87254 3.88382 3.88775 3.91436 3.92009 3.93263 3.94351 3.95308 3.95779 3.96491 4.09235 4.21405 4.24117 4.36574 4.64410 4.67125 4.97812 5.00602 5.01146 5.02547 5.03562 5.04516 5.12412 5.29275 5.39066 5.40635 5.42532 5.45289 5.48961 5.54345 5.64403 5.65042 5.65837 5.67562 5.72100 5.72903 5.78069 6.30516 6.32188 6.35835 6.40099 6.42573 6.46335 6.49359 6.61667 6.66917 14.54348 49.86617 49.90496 49.91294 49.91844 49.93366 49.94477 49.96478 66.83003 66.84457 66.84686 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.691929 0.504255 0.491888 0.369513 -0.709276 0.338849 -0.834707 0.557098 0.387084 0.333426 -0.783765 0.424020 -0.708921 0.334603 0.363027 -0.753342 0.343301 0.420412 -0.669692 0.353416 0.316419 1.016897 -0.460672 -0.483818 -0.458087 -0.00000 -2.93173996e+00 -6.44975249e-01 1.60109183e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4517 -1.6394 4.0696 8.6474 -84.6237 -65.3482 -55.5922 5.9676 0.2542 -12.1940 -16.1023 3.1731 12.9292 5.9676 0.2542 -12.1940 -44.6027 -25.1843 18.5913 -24.1426 -32.3958 47.7142 -14.9327 18.7013 -32.3074 -16.8168 -1895.6229 -845.6517 -449.4884 96.7085 -8.0947 76.9916 -70.4638 -51.9096 -63.6593 -337.2678 -315.5333 -214.7302 6.5226 42.4440 -26.0551 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0761782 6.407E-9 2.835E-5 -13.3643223,0.8847005,12.4796218,1.7414625,-0.0396046,7.2080709 C01 [X(B1F3H14O7)] 2.8419104 1.0124409 1.5726081 0.000001801 0.000018215 -0.000001739 -0.000010027 0.000018635 0.000005608 -0.000047656 -0.000023528 0.000057823 -0.000017723 0.000035398 -0.000009352 -0.000018747 0.000057505 -0.000007370 -0.000001883 0.000008422 0.000011487 -0.000058779 -0.000082127 0.000011379 0.000053947 0.000014225 -0.000021364 0.000006645 -0.000005867 -0.000021673 0.000019170 0.000035244 -0.000008203 0.000007752 -0.000062531 -0.000003078 -0.000000294 0.000001518 0.000006434 -0.000031282 -0.000050826 0.000033286 -0.000012825 0.000004515 0.000008243 0.000023478 0.000025153 -0.000023350 -0.000012543 -0.000000056 0.000013112 0.000000967 0.000010284 -0.000000149 0.000055754 -0.000051673 -0.000031229 -0.000016912 0.000004582 -0.000046747 0.000027767 0.000015389 0.000017602 0.000003409 0.000004461 0.000006357 -0.000027071 0.000075036 -0.000009726 0.000016558 0.000003308 -0.000007318 0.000017791 -0.000044439 0.000013233 0.000020703 -0.000010841 0.000006733 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4018,1.7353,1.3547;1.0488,.966,1.5176;.7112,2.1868,.4878;2.5147,-.3423,2.452;2.9007,.5271,-1.0665;2.8426,.2988,-.1207;-1.9338,.8301,.9264;-.5393,1.351,1.2004;2.3115,-.1251,-1.4977;-2.4493,.6834,1.7288;2.1045,-.1858,1.592;1.669,-1.0351,1.3169;1.0305,-1.3177,-2.0189;.1676,-.8888,-1.8852;.9819,-1.7596,-2.8757;1.2715,2.697,-.8585;1.7906,3.5035,-.7437;1.927,1.9776,-1.0425;.8677,-2.3572,.5906;1.0384,-2.1713,-.354;-.0751,-2.1409,.6889;-2.1206,-.2146,-.0598;-1.2324,.0552,-1.1409;-1.8108,-1.5077,.4713;-3.4437,-.2573,-.5487; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF169 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4018,1.7353,1.3547;1.0488,.966,1.5176;.7112,2.1868,.4878;2.5147,-.3423,2.452;2.9007,.5271,-1.0665;2.8426,.2988,-.1207;-1.9338,.8302,.9264;-.5393,1.351,1.2004;2.3115,-.1251,-1.4977;-2.4493,.6834,1.7288;2.1045,-.1858,1.592;1.669,-1.0351,1.3169;1.0305,-1.3177,-2.0189;.1676,-.8888,-1.8852;.9819,-1.7596,-2.8757;1.2715,2.697,-.8585;1.7906,3.5035,-.7437;1.927,1.9776,-1.0425;.8677,-2.3572,.5906;1.0384,-2.1713,-.354;-.0751,-2.1409,.6889;-2.1206,-.2146,-.0598;-1.2324,.0552,-1.1409;-1.8108,-1.5077,.4713;-3.4437,-.2573,-.5487; Optimization 7H2O-BF3/ CONF169 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF169/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 9 11 12 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 13 12 19 14 15 20 17 18 20 21 23 24 25 1.0184 1.0252 1.0282 1.5642 1.5449 0.9655 0.9747 0.9789 1.7472 1.5136 0.965 1.4487 1.8262 0.9933 1.7081 0.9729 0.9652 1.871 0.966 0.9904 0.9778 0.9723 1.4249 1.4318 1.4112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 3 6 6 9 8 8 10 2 2 4 9 9 9 14 14 15 3 3 17 12 12 20 13 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 20 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 20 15 20 20 17 18 18 20 21 21 19 23 24 25 24 25 25 106.0374 108.8481 108.3 103.625 98.5073 102.9315 113.2031 119.3504 112.7978 116.6481 108.6936 107.1221 107.1572 125.9887 92.3495 106.2119 94.7356 125.5386 111.536 99.3287 105.8331 100.4686 103.8695 102.9794 161.0356 107.43 111.773 112.2435 108.516 109.1035 107.6958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 5 11 5 1 1 1 5 11 5 2 3 8 9 12 18 2 3 8 9 12 18 11 16 7 13 19 16 11 16 7 13 19 16 5 6 13 1 5 2 5 6 13 1 5 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.0844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.9307 179.8574 169.9958 171.3805 167.3341 180.1841 177.8869 182.485 183.6481 185.0323 182.9771 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 3 3 8 8 2 2 8 8 6 6 6 18 18 18 6 6 9 9 8 8 8 10 10 10 2 2 4 4 9 14 15 12 21 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 19 19 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 22 22 22 22 22 22 19 19 19 19 20 20 20 20 20 10 22 10 22 4 12 4 12 17 18 17 18 14 15 20 14 15 20 3 17 3 17 23 24 25 23 24 25 20 21 20 21 19 19 19 13 13 86.8697 -50.4605 -158.4071 64.2628 134.1262 -102.9774 -111.194 11.7024 -102.159 8.1369 143.0125 -106.6916 82.9349 -150.5789 -11.8889 -17.2572 109.229 -112.081 -18.3527 95.2352 86.5691 -159.8429 -38.7169 80.2186 -158.6512 -175.3252 -56.3898 64.7404 83.8955 -21.311 -147.3748 107.4187 77.9321 -29.5046 -143.2988 -63.0909 43.9317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00043 0.00108 0.00138 0.00168 0.00218 0.00331 0.00420 0.00598 0.00624 0.00656 0.00844 0.00954 0.00977 0.01087 0.01215 0.01271 0.01309 0.01364 0.01461 0.01606 0.01724 0.01928 0.02027 0.02057 0.02138 0.02583 0.02797 0.03062 0.03152 0.03381 0.03447 0.03861 0.03921 0.05398 0.05652 0.06036 0.06446 0.06851 0.07104 0.07325 0.08263 0.08544 0.09552 0.11461 0.15777 0.16337 0.17623 0.19502 0.23690 0.26244 0.27345 0.34868 0.35364 0.35937 0.36447 0.38551 0.42039 0.43639 0.47208 0.47293 0.48216 0.48733 0.49120 0.52337 0.52402 0.52563 0.52719 2.02968 Angle between quadratic step and forces= 76.97 degrees. 1 2 3 0.00564251 0.00004619 0.00000000 0.00004189 0.00001442 0.00001442 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 1.92441 1.93727 1.94304 2.95586 2.91945 1.82461 1.84182 1.84995 3.30171 2.86032 1.82354 2.73770 3.45103 1.87712 3.22783 1.83849 1.82398 3.53567 1.82551 1.87165 1.84769 1.83735 2.69268 2.70580 2.66675 1.85070 1.89976 1.89019 1.80860 1.71928 1.79649 1.97577 2.08306 1.96869 2.03589 1.89706 1.86963 1.87025 2.19892 1.61180 1.85375 1.65345 2.19106 1.94667 1.73361 1.84714 1.75351 1.81286 1.79733 2.81060 1.87501 1.95081 1.95902 1.89396 1.90422 1.87965 3.02089 3.01821 3.13910 2.96699 2.99115 2.92053 3.14481 3.10471 3.18496 3.20526 3.22942 3.19355 1.51616 -0.88070 -2.76472 1.12160 2.34094 -1.79730 -1.94070 0.20424 -1.78301 0.14202 2.49604 -1.86212 1.44749 -2.62810 -0.20750 -0.30120 1.90641 -1.95618 -0.32032 1.66217 1.51092 -2.78979 -0.67574 1.40008 -2.76899 -3.06000 -0.98419 1.12993 1.46425 -0.37195 -2.57217 1.87481 1.36017 -0.51495 -2.50104 -1.10114 0.76675 -0.00001 -0.00004 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00005 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00005 -0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00006 0.00006 -0.00003 0.00001 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00003 -0.00000 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00004 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00012 -0.00035 0.00035 0.00024 -0.00004 0.00002 0.00023 -0.00410 0.00124 -0.00011 -0.00039 -0.00016 -0.00008 0.00060 0.00002 0.00002 0.00112 -0.00000 0.00037 -0.00027 0.00007 0.00006 0.00053 -0.00022 -0.00019 -0.00006 -0.00084 -0.00017 -0.00004 0.00182 0.00097 -0.00089 0.00083 -0.00273 0.00238 0.00016 -0.00268 -0.01258 0.00157 -0.00005 -0.00014 0.01555 0.00057 0.00059 0.00017 0.00049 -0.00285 0.00054 -0.00287 -0.00020 0.00012 0.00026 -0.00034 0.00029 -0.00014 0.00015 -0.00020 -0.00072 0.00171 -0.00007 -0.00012 -0.00148 -0.00089 0.00074 0.00144 0.00011 -0.00029 0.01230 0.01052 0.01130 0.00951 -0.00112 -0.00069 -0.00193 -0.00150 -0.00167 -0.00097 -0.00097 -0.00028 0.00023 -0.01446 0.00003 -0.00026 -0.01495 -0.00046 -0.00043 0.00048 -0.00039 0.00053 -0.00681 -0.00728 -0.00719 -0.00841 -0.00888 -0.00880 0.00188 0.00175 0.00031 0.00018 -0.00258 -0.00003 -0.00617 0.00102 -0.00171 0.00003 -0.00012 -0.00035 0.00036 0.00024 -0.00004 0.00002 0.00023 -0.00411 0.00124 -0.00011 -0.00039 -0.00016 -0.00007 0.00060 0.00002 0.00002 0.00112 -0.00000 0.00037 -0.00028 0.00007 0.00006 0.00053 -0.00022 -0.00018 -0.00007 -0.00084 -0.00017 -0.00004 0.00182 0.00097 -0.00089 0.00083 -0.00273 0.00238 0.00016 -0.00272 -0.01262 0.00157 -0.00014 -0.00015 0.01559 0.00058 0.00058 0.00017 0.00049 -0.00286 0.00055 -0.00287 -0.00020 0.00012 0.00026 -0.00034 0.00029 -0.00014 0.00015 -0.00020 -0.00072 0.00171 -0.00007 -0.00013 -0.00147 -0.00089 0.00074 0.00143 0.00012 -0.00030 0.01230 0.01052 0.01130 0.00951 -0.00112 -0.00069 -0.00193 -0.00151 -0.00167 -0.00098 -0.00097 -0.00028 0.00020 -0.01441 0.00002 -0.00029 -0.01490 -0.00047 -0.00043 0.00048 -0.00039 0.00052 -0.00681 -0.00728 -0.00719 -0.00841 -0.00888 -0.00880 0.00189 0.00176 0.00031 0.00018 -0.00260 -0.00001 -0.00615 0.00103 -0.00171 1.92444 1.93715 1.94270 2.95621 2.91968 1.82457 1.84184 1.85017 3.29761 2.86157 1.82343 2.73732 3.45087 1.87704 3.22843 1.83851 1.82400 3.53679 1.82550 1.87202 1.84742 1.83742 2.69274 2.70633 2.66653 1.85052 1.89969 1.88935 1.80843 1.71924 1.79832 1.97674 2.08217 1.96953 2.03317 1.89944 1.86979 1.86752 2.18629 1.61338 1.85361 1.65330 2.20665 1.94725 1.73419 1.84731 1.75400 1.81001 1.79787 2.80773 1.87481 1.95093 1.95928 1.89362 1.90451 1.87950 3.02105 3.01801 3.13839 2.96869 2.99109 2.92040 3.14333 3.10382 3.18570 3.20669 3.22954 3.19325 1.52846 -0.87019 -2.75343 1.13111 2.33983 -1.79799 -1.94263 0.20274 -1.78468 0.14104 2.49507 -1.86240 1.44769 -2.64251 -0.20748 -0.30148 1.89150 -1.95665 -0.32074 1.66265 1.51053 -2.78926 -0.68255 1.39280 -2.77618 -3.06842 -0.99307 1.12114 1.46614 -0.37019 -2.57186 1.87499 1.35757 -0.51496 -2.50719 -1.10011 0.76505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000020 0.026099 0.005642 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.740834e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 808.9461099835 25 25 25 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) -0.0260428819 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.018352 0.000000 1.025158 1.632426 0.000000 3.159911 2.175693 3.675200 0.000000 3.683180 3.209227 3.156613 3.644740 0.000000 3.193375 2.519266 2.911655 2.671545 0.974650 0.000000 2.541255 3.043670 3.004794 4.846818 5.237863 4.918610 0.000000 1.028215 1.664575 1.664368 3.709515 4.201272 3.780145 1.513618 0.000000 3.904368 3.446252 3.442125 3.960839 0.978949 1.535515 4.981117 4.193535 0.000000 3.061987 3.515903 3.713377 5.120283 6.038239 5.619006 0.964975 2.091207 5.807741 0.000000 2.578029 1.564171 2.964783 0.965540 2.865254 1.926943 4.217018 3.082952 3.097247 4.638087 0.000000 3.046738 2.104589 3.462017 1.575976 3.104459 2.285448 4.075790 3.253227 3.026994 4.481515 0.993327 0.000000 4.593207 4.209800 4.320580 4.810757 2.794250 3.082218 4.698455 4.466590 1.826206 5.491762 3.933677 3.408104 0.000000 4.175815 3.974334 3.922464 4.961722 3.185029 3.417502 3.908400 3.877774 2.308627 4.730865 4.041891 3.539618 0.972885 0.000000 5.517855 5.170469 5.192323 5.722087 3.490491 3.910115 5.446454 5.348287 2.517585 6.240432 4.868018 4.309827 0.965209 1.549992 0.000000 2.564968 2.948140 1.544905 4.662816 2.721352 2.960370 4.116392 3.054471 3.074782 4.959141 3.874184 4.338042 4.185969 3.889743 4.900357 0.000000 3.075454 3.478921 2.101333 5.052448 3.193056 3.430024 4.879280 3.720439 3.742563 5.660705 4.377843 4.985996 5.044627 4.819673 5.735788 0.966016 0.000000 2.851514 2.889380 1.965643 4.235416 1.747191 2.122842 4.483173 3.392032 2.185532 5.339222 3.413602 3.835331 3.551955 3.467238 4.268526 0.990434 1.560843 0.000000 4.189279 3.454826 4.547903 3.199597 3.898460 3.385371 4.256851 4.012764 3.380534 4.641548 2.692152 1.708092 2.813682 2.962458 3.519310 5.273316 6.081183 4.751856 0.000000 4.311225 3.653142 4.450714 3.660391 3.355122 3.067745 4.413861 4.160734 2.667548 4.965063 2.977575 2.116717 1.870998 2.178920 2.555705 4.899881 5.737719 4.298515 0.977757 0.000000 3.961832 3.406270 4.403161 3.612594 4.365136 3.888519 3.512624 3.559547 3.813201 3.833457 3.064122 2.158498 3.038459 2.872733 3.737493 5.254777 6.114975 4.895746 0.972282 1.525902 0.000000 3.487880 3.731848 3.753037 5.273651 5.174572 4.990030 1.448731 2.557242 4.660393 2.028148 4.536592 4.114550 3.871011 3.003755 4.465642 4.541050 5.439610 4.706829 3.734162 3.727539 2.907806 0.000000 3.423610 3.619485 3.312655 5.206514 4.160589 4.207838 2.316432 2.764224 3.566452 3.179672 4.319953 3.955727 2.788736 1.845355 3.347622 3.650755 4.602936 3.699611 3.637131 3.276180 3.083912 1.424905 0.000000 4.024138 3.923193 4.473290 4.898165 5.357527 5.026770 2.384931 3.212561 4.773087 2.605779 4.281763 3.612172 3.782929 3.138518 4.366364 5.380367 6.289606 5.330141 2.812574 3.039666 1.860406 1.431848 2.318703 0.000000 4.730881 5.093935 4.930597 6.671872 6.413563 6.325319 2.374461 3.752518 5.834430 2.657151 5.947278 5.497720 4.827484 3.902105 5.220891 5.572838 6.448220 5.838045 4.929078 4.877528 4.053012 1.411183 2.310404 2.295647 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7391,-1.8154,1.1405;-1.19,-.9672,1.4783;-1.176,-2.0282,.2378;-2.2869,.4362,2.7278;-2.9975,.3115,-.8448;-2.8522,.3496,.1182;1.7211,-1.3693,.6863;.2574,-1.62,.9788;-2.2948,.8888,-1.2071;2.288,-1.4818,1.4591;-1.9567,.3516,1.8244;-1.3531,1.1232,1.6601;-.8007,1.8532,-1.6227;-.0513,1.2327,-1.6296;-.6883,2.42,-2.3959;-1.8896,-2.1581,-1.1262;-2.5713,-2.8422,-1.1061;-2.3738,-1.2942,-1.137;-.3053,2.3512,1.1019;-.5507,2.3776,.1558;.5682,1.9242,1.089;2.0981,-.2299,-.1252;1.1298,-.1062,-1.1632;2.1076,.9836,.6347;3.3766,-.3847,-.7023; 0.8257750 0.5105149 0.4558899 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= 326 RedAO= T EigKep= 1.80D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076178192692 -860.076178193 1 8.572817261271e+02 -3.657650507683e+03 1.131361719285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.48D+01 8.64D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.78D+00 1.30D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.68D-02 1.75D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.78D-05 7.66D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.48D-07 2.71D-05. 56 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.93D-10 1.17D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.78D-13 3.68D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 436 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.486 -0.203 93.207 0.466 0.387 92.947 89.692 -0.125 86.914 0.499 -0.004 88.398 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4365.900S Tue Apr 25 10:24:07 2023 -24.64692 -24.64378 -24.63727 -19.17494 -19.13908 -19.13853 -19.13548 -19.12638 -19.12427 -19.11951 -6.85594 -1.19726 -1.15618 -1.15022 -1.07956 -1.03216 -1.02624 -1.02319 -1.01151 -1.00930 -1.00144 -0.58227 -0.57870 -0.57078 -0.54986 -0.54783 -0.54111 -0.53582 -0.52671 -0.51987 -0.49965 -0.49731 -0.44888 -0.43715 -0.42578 -0.41872 -0.41469 -0.41046 -0.40370 -0.39719 -0.39060 -0.38729 -0.37657 -0.36881 -0.36355 -0.34207 -0.33683 -0.33431 -0.32639 -0.32539 -0.32091 -0.00396 0.02062 0.02783 0.03250 0.05978 0.06511 0.07409 0.09320 0.10392 0.11078 0.12596 0.12928 0.13171 0.13638 0.14423 0.15326 0.16145 0.16816 0.17323 0.18324 0.18690 0.19432 0.20205 0.20724 0.21058 0.21453 0.22572 0.23062 0.23563 0.23836 0.24604 0.25507 0.25611 0.26245 0.26484 0.26962 0.27114 0.27763 0.28179 0.28878 0.28993 0.30011 0.30286 0.30900 0.31821 0.32679 0.32746 0.34298 0.34401 0.36307 0.37456 0.38469 0.39591 0.41279 0.42800 0.43396 0.44880 0.47279 0.47978 0.49625 0.50849 0.51509 0.52461 0.52783 0.53530 0.55457 0.56021 0.57208 0.57498 0.57854 0.58708 0.59606 0.60779 0.63105 0.64933 0.65779 0.66291 0.68755 0.69355 0.76079 0.92664 0.93692 0.95773 0.96538 0.97896 0.98191 0.99369 1.00176 1.01024 1.01507 1.03092 1.04734 1.05253 1.06727 1.07502 1.08183 1.08452 1.08787 1.10549 1.11169 1.12064 1.15156 1.18869 1.21151 1.22259 1.26038 1.26415 1.29095 1.29993 1.30798 1.31785 1.32294 1.33697 1.34743 1.35610 1.36548 1.37365 1.38367 1.39008 1.39979 1.40947 1.41886 1.42660 1.43243 1.45190 1.46406 1.47626 1.49560 1.50668 1.51149 1.51904 1.55229 1.56070 1.58822 1.59522 1.60425 1.61873 1.63479 1.65296 1.68044 1.70546 1.71544 1.72413 1.77206 1.78175 1.78775 1.82864 1.86880 1.91147 1.96206 2.01060 2.02278 2.02831 2.04461 2.04799 2.09833 2.13296 2.18219 2.20713 2.21951 2.26214 2.26399 2.28812 2.32041 2.35126 2.35790 2.38015 2.41824 2.43306 2.46895 2.53711 2.56070 2.62236 2.64169 2.68129 2.69278 2.70684 2.73586 2.76490 2.77061 2.80031 2.82555 2.85121 2.89686 3.08887 3.09326 3.09918 3.10388 3.11664 3.13191 3.14705 3.14968 3.16428 3.17070 3.18230 3.19713 3.23323 3.26961 3.29425 3.30926 3.31705 3.32584 3.35539 3.38765 3.50397 3.52901 3.67016 3.69128 3.72205 3.74006 3.75097 3.78769 3.79593 3.81456 3.81588 3.83014 3.84253 3.85921 3.87254 3.88382 3.88775 3.91436 3.92009 3.93263 3.94351 3.95308 3.95779 3.96491 4.09235 4.21405 4.24117 4.36574 4.64410 4.67125 4.97812 5.00602 5.01146 5.02547 5.03562 5.04516 5.12412 5.29275 5.39066 5.40635 5.42532 5.45289 5.48961 5.54345 5.64403 5.65042 5.65837 5.67562 5.72100 5.72903 5.78069 6.30516 6.32188 6.35835 6.40099 6.42573 6.46335 6.49359 6.61667 6.66917 14.54348 49.86617 49.90496 49.91294 49.91844 49.93366 49.94477 49.96478 66.83003 66.84457 66.84686 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.691929 0.504255 0.491888 0.369513 -0.709276 0.338850 -0.834707 0.557098 0.387084 0.333426 -0.783765 0.424020 -0.708921 0.334603 0.363027 -0.753342 0.343301 0.420412 -0.669693 0.353416 0.316420 1.016896 -0.460672 -0.483818 -0.458087 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.861312 0.016657 -0.501282 0.009769 -0.011290 0.010371 0.000143 1.016896 -0.460672 -0.483818 -0.458087 0.00000 -2.93173993e+00 -6.44975190e-01 1.60109157e+00 9.54863769e+01 -2.02561345e-01 9.32073632e+01 4.66315518e-01 3.86715369e-01 9.29465091e+01 -21.7952 -2.6379 -0.0012 0.0004 0.0007 8.8881 21.9574 33.3504 46.4275 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9526 32.9395 45.5330 57.8841 69.9042 74.6095 82.1639 116.9547 136.8548 153.2348 157.8643 166.5386 199.5396 209.2386 225.3066 238.0601 242.5007 244.5215 285.3409 294.2140 306.0258 327.3459 345.5280 365.5828 375.1575 447.5135 459.5763 478.4474 491.1355 496.7204 507.4067 516.5532 527.3130 569.8444 583.3860 695.2990 707.8860 742.4560 794.9647 842.4924 872.9967 915.8191 940.8423 990.3070 996.5380 1016.1233 1138.8581 1356.0082 1580.9247 1598.2451 1611.1398 1645.6558 1660.0053 1706.6383 1744.7170 2541.9961 2632.9097 2829.5409 3227.2535 3289.2111 3524.8029 3561.5191 3627.6145 3669.5269 3693.6324 3814.6846 3817.8935 3824.0170 3837.4706 7.2663 9.1412 6.7167 7.9610 6.7376 5.7672 6.5141 6.3284 2.6602 2.5765 3.5842 3.9089 4.8479 2.7108 5.2698 4.6843 1.5955 4.7669 4.5412 1.4407 1.7738 1.5764 1.3371 4.8822 4.2704 1.0840 1.0925 1.1083 5.9894 4.0212 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-0.000001891 0.000008418 0.000011515 -0.000058765 -0.000082100 0.000011414 0.000053861 0.000014182 -0.000021390 0.000006628 -0.000005877 -0.000021683 0.000019179 0.000035245 -0.000008224 0.000007723 -0.000062551 -0.000003075 -0.000000268 0.000001564 0.000006453 -0.000031281 -0.000050822 0.000033298 -0.000012824 0.000004514 0.000008246 0.000023478 0.000025148 -0.000023356 -0.000012565 -0.000000070 0.000013123 0.000000977 0.000010298 -0.000000142 0.000055758 -0.000051686 -0.000031227 -0.000016870 0.000004532 -0.000046707 0.000027779 0.000015407 0.000017547 0.000003349 0.000004486 0.000006361 -0.000027084 0.000075053 -0.000009693 0.000016596 0.000003320 -0.000007365 0.000017807 -0.000044490 0.000013255 0.000020659 -0.000010844 0.000006716 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4018,1.7353,1.3547;1.0488,.966,1.5176;.7112,2.1868,.4878;2.5147,-.3423,2.452;2.9007,.5271,-1.0665;2.8426,.2988,-.1207;-1.9338,.8301,.9264;-.5393,1.351,1.2004;2.3115,-.1251,-1.4977;-2.4493,.6834,1.7288;2.1045,-.1858,1.592;1.669,-1.0351,1.3169;1.0305,-1.3177,-2.0189;.1676,-.8888,-1.8852;.9819,-1.7596,-2.8757;1.2715,2.697,-.8585;1.7906,3.5035,-.7437;1.927,1.9776,-1.0425;.8677,-2.3572,.5906;1.0384,-2.1713,-.354;-.0751,-2.1409,.6889;-2.1206,-.2146,-.0598;-1.2324,.0552,-1.1409;-1.8108,-1.5077,.4713;-3.4437,-.2573,-.5487; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4018,1.7353,1.3547;1.0488,.966,1.5176;.7112,2.1868,.4878;2.5147,-.3423,2.452;2.9007,.5271,-1.0665;2.8426,.2988,-.1207;-1.9338,.8302,.9264;-.5393,1.351,1.2004;2.3115,-.1251,-1.4977;-2.4493,.6834,1.7288;2.1045,-.1858,1.592;1.669,-1.0351,1.3169;1.0305,-1.3177,-2.0189;.1676,-.8888,-1.8852;.9819,-1.7596,-2.8757;1.2715,2.697,-.8585;1.7906,3.5035,-.7437;1.927,1.9776,-1.0425;.8677,-2.3572,.5906;1.0384,-2.1713,-.354;-.0751,-2.1409,.6889;-2.1206,-.2146,-.0598;-1.2324,.0552,-1.1409;-1.8108,-1.5077,.4713;-3.4437,-.2573,-.5487; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF169 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 808.9461099835 25 25 25 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) -0.0260428819 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.018352 0.000000 1.025158 1.632426 0.000000 3.159911 2.175693 3.675200 0.000000 3.683180 3.209227 3.156613 3.644740 0.000000 3.193375 2.519266 2.911655 2.671545 0.974650 0.000000 2.541255 3.043670 3.004794 4.846818 5.237863 4.918610 0.000000 1.028215 1.664575 1.664368 3.709515 4.201272 3.780145 1.513618 0.000000 3.904368 3.446252 3.442125 3.960839 0.978949 1.535515 4.981117 4.193535 0.000000 3.061987 3.515903 3.713377 5.120283 6.038239 5.619006 0.964975 2.091207 5.807741 0.000000 2.578029 1.564171 2.964783 0.965540 2.865254 1.926943 4.217018 3.082952 3.097247 4.638087 0.000000 3.046738 2.104589 3.462017 1.575976 3.104459 2.285448 4.075790 3.253227 3.026994 4.481515 0.993327 0.000000 4.593207 4.209800 4.320580 4.810757 2.794250 3.082218 4.698455 4.466590 1.826206 5.491762 3.933677 3.408104 0.000000 4.175815 3.974334 3.922464 4.961722 3.185029 3.417502 3.908400 3.877774 2.308627 4.730865 4.041891 3.539618 0.972885 0.000000 5.517855 5.170469 5.192323 5.722087 3.490491 3.910115 5.446454 5.348287 2.517585 6.240432 4.868018 4.309827 0.965209 1.549992 0.000000 2.564968 2.948140 1.544905 4.662816 2.721352 2.960370 4.116392 3.054471 3.074782 4.959141 3.874184 4.338042 4.185969 3.889743 4.900357 0.000000 3.075454 3.478921 2.101333 5.052448 3.193056 3.430024 4.879280 3.720439 3.742563 5.660705 4.377843 4.985996 5.044627 4.819673 5.735788 0.966016 0.000000 2.851514 2.889380 1.965643 4.235416 1.747191 2.122842 4.483173 3.392032 2.185532 5.339222 3.413602 3.835331 3.551955 3.467238 4.268526 0.990434 1.560843 0.000000 4.189279 3.454826 4.547903 3.199597 3.898460 3.385371 4.256851 4.012764 3.380534 4.641548 2.692152 1.708092 2.813682 2.962458 3.519310 5.273316 6.081183 4.751856 0.000000 4.311225 3.653142 4.450714 3.660391 3.355122 3.067745 4.413861 4.160734 2.667548 4.965063 2.977575 2.116717 1.870998 2.178920 2.555705 4.899881 5.737719 4.298515 0.977757 0.000000 3.961832 3.406270 4.403161 3.612594 4.365136 3.888519 3.512624 3.559547 3.813201 3.833457 3.064122 2.158498 3.038459 2.872733 3.737493 5.254777 6.114975 4.895746 0.972282 1.525902 0.000000 3.487880 3.731848 3.753037 5.273651 5.174572 4.990030 1.448731 2.557242 4.660393 2.028148 4.536592 4.114550 3.871011 3.003755 4.465642 4.541050 5.439610 4.706829 3.734162 3.727539 2.907806 0.000000 3.423610 3.619485 3.312655 5.206514 4.160589 4.207838 2.316432 2.764224 3.566452 3.179672 4.319953 3.955727 2.788736 1.845355 3.347622 3.650755 4.602936 3.699611 3.637131 3.276180 3.083912 1.424905 0.000000 4.024138 3.923193 4.473290 4.898165 5.357527 5.026770 2.384931 3.212561 4.773087 2.605779 4.281763 3.612172 3.782929 3.138518 4.366364 5.380367 6.289606 5.330141 2.812574 3.039666 1.860406 1.431848 2.318703 0.000000 4.730881 5.093935 4.930597 6.671872 6.413563 6.325319 2.374461 3.752518 5.834430 2.657151 5.947278 5.497720 4.827484 3.902105 5.220891 5.572838 6.448220 5.838045 4.929078 4.877528 4.053012 1.411183 2.310404 2.295647 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7391,-1.8154,1.1405;-1.19,-.9672,1.4783;-1.176,-2.0282,.2378;-2.2869,.4362,2.7278;-2.9975,.3115,-.8448;-2.8522,.3496,.1182;1.7211,-1.3693,.6863;.2574,-1.62,.9788;-2.2948,.8888,-1.2071;2.288,-1.4818,1.4591;-1.9567,.3516,1.8244;-1.3531,1.1232,1.6601;-.8007,1.8532,-1.6227;-.0513,1.2327,-1.6296;-.6883,2.42,-2.3959;-1.8896,-2.1581,-1.1262;-2.5713,-2.8422,-1.1061;-2.3738,-1.2942,-1.137;-.3053,2.3512,1.1019;-.5507,2.3776,.1558;.5682,1.9242,1.089;2.0981,-.2299,-.1252;1.1298,-.1062,-1.1632;2.1076,.9836,.6347;3.3766,-.3847,-.7023; 0.8257750 0.5105149 0.4558899 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= 326 RedAO= T EigKep= 1.80D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076178192673 -860.076178193 1 8.572817191220e+02 -3.657650507551e+03 1.131361726158e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT62S Tue Apr 25 10:24:15 2023 -24.64692 -24.64378 -24.63727 -19.17494 -19.13908 -19.13853 -19.13548 -19.12638 -19.12427 -19.11951 -6.85594 -1.19726 -1.15618 -1.15022 -1.07956 -1.03216 -1.02624 -1.02319 -1.01151 -1.00930 -1.00144 -0.58227 -0.57870 -0.57078 -0.54986 -0.54783 -0.54111 -0.53582 -0.52671 -0.51987 -0.49965 -0.49731 -0.44888 -0.43715 -0.42578 -0.41872 -0.41469 -0.41046 -0.40370 -0.39719 -0.39060 -0.38729 -0.37657 -0.36881 -0.36355 -0.34207 -0.33683 -0.33431 -0.32639 -0.32539 -0.32091 -0.00396 0.02062 0.02783 0.03250 0.05978 0.06511 0.07409 0.09320 0.10392 0.11078 0.12596 0.12928 0.13171 0.13638 0.14423 0.15326 0.16145 0.16816 0.17323 0.18324 0.18690 0.19432 0.20205 0.20724 0.21058 0.21453 0.22572 0.23062 0.23563 0.23836 0.24604 0.25507 0.25611 0.26245 0.26484 0.26962 0.27114 0.27763 0.28179 0.28878 0.28993 0.30011 0.30286 0.30900 0.31821 0.32679 0.32746 0.34298 0.34401 0.36307 0.37456 0.38469 0.39591 0.41279 0.42800 0.43396 0.44880 0.47279 0.47978 0.49625 0.50849 0.51509 0.52461 0.52783 0.53530 0.55457 0.56021 0.57208 0.57498 0.57854 0.58708 0.59606 0.60779 0.63105 0.64933 0.65779 0.66291 0.68755 0.69355 0.76079 0.92664 0.93692 0.95773 0.96538 0.97896 0.98191 0.99369 1.00176 1.01024 1.01507 1.03092 1.04734 1.05253 1.06727 1.07502 1.08183 1.08452 1.08787 1.10549 1.11169 1.12064 1.15156 1.18869 1.21151 1.22259 1.26038 1.26415 1.29095 1.29993 1.30798 1.31785 1.32294 1.33697 1.34743 1.35610 1.36548 1.37365 1.38367 1.39008 1.39979 1.40947 1.41886 1.42660 1.43243 1.45190 1.46406 1.47626 1.49560 1.50668 1.51149 1.51904 1.55229 1.56070 1.58822 1.59522 1.60425 1.61873 1.63479 1.65296 1.68044 1.70546 1.71544 1.72413 1.77206 1.78175 1.78775 1.82864 1.86880 1.91147 1.96206 2.01060 2.02278 2.02831 2.04461 2.04799 2.09833 2.13296 2.18219 2.20713 2.21951 2.26214 2.26399 2.28812 2.32041 2.35126 2.35790 2.38015 2.41824 2.43306 2.46895 2.53711 2.56070 2.62236 2.64169 2.68129 2.69278 2.70684 2.73586 2.76490 2.77061 2.80031 2.82555 2.85121 2.89686 3.08887 3.09326 3.09918 3.10388 3.11664 3.13191 3.14705 3.14968 3.16428 3.17070 3.18230 3.19713 3.23323 3.26961 3.29425 3.30926 3.31705 3.32584 3.35539 3.38765 3.50397 3.52901 3.67016 3.69128 3.72205 3.74006 3.75097 3.78769 3.79593 3.81456 3.81588 3.83014 3.84253 3.85921 3.87254 3.88382 3.88776 3.91436 3.92009 3.93263 3.94351 3.95308 3.95779 3.96491 4.09235 4.21405 4.24117 4.36574 4.64410 4.67125 4.97812 5.00602 5.01146 5.02547 5.03562 5.04516 5.12412 5.29275 5.39066 5.40635 5.42532 5.45289 5.48961 5.54345 5.64403 5.65042 5.65837 5.67562 5.72100 5.72903 5.78069 6.30516 6.32188 6.35835 6.40099 6.42573 6.46335 6.49359 6.61667 6.66917 14.54348 49.86617 49.90496 49.91294 49.91844 49.93366 49.94477 49.96478 66.83003 66.84457 66.84686 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.691929 0.504255 0.491888 0.369513 -0.709276 0.338849 -0.834707 0.557098 0.387084 0.333426 -0.783765 0.424021 -0.708921 0.334603 0.363027 -0.753342 0.343301 0.420412 -0.669692 0.353416 0.316419 1.016897 -0.460672 -0.483818 -0.458087 -0.00000 -7.4517 -1.6394 4.0696 8.6474 -84.6237 -65.3482 -55.5922 5.9676 0.2542 -12.1940 -16.1023 3.1731 12.9292 5.9676 0.2542 -12.1940 -44.6027 -25.1843 18.5913 -24.1426 -32.3958 47.7142 -14.9327 18.7013 -32.3074 -16.8168 -1895.6229 -845.6518 -449.4883 96.7084 -8.0947 76.9916 -70.4638 -51.9097 -63.6593 -337.2678 -315.5333 -214.7302 6.5226 42.4440 -26.0551 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF169 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0761782 RMSD=2.544e-09 Dipole=2.8419105,1.0124407,1.5726083 Quadrupole=-13.3643229,0.8847011,12.4796218,1.7414618,-0.0396046,7.208071 PG=C01 [X(B1F3H14O7)] 0 0.401831962 1.7353368215 1.3546529671 0 1.0488101211 0.9659727688 1.5175593472 0 0.7111816665 2.1867999393 0.4878009215 0 2.5147456473 -0.3422892292 2.4519704272 0 2.9006515773 0.5270771218 -1.0664674758 0 2.8426014301 0.2988107625 -0.1207044897 0 -1.9338024865 0.8301497955 0.926370863 0 -0.5392780898 1.3509531763 1.2004238462 0 2.311543363 -0.1251062905 -1.4976863196 0 -2.4493491114 0.6834052217 1.7287764894 0 2.1045101705 -0.185800982 1.5920371318 0 1.6690242455 -1.0351157623 1.3168731403 0 1.0305324626 -1.3177236519 -2.0189374504 0 0.1676197751 -0.888770321 -1.8851990297 0 0.9819311261 -1.7595593702 -2.8757027644 0 1.2715005667 2.6969551991 -0.8584959046 0 1.7906002762 3.5035243033 -0.7437394756 0 1.926989192 1.9776231802 -1.0424958249 0 0.8677236902 -2.3572454394 0.5906020805 0 1.0384046603 -2.1713098554 -0.3540166232 0 -0.0750818326 -2.1409236142 0.6888647411 0 -2.1205755421 -0.2145737696 -0.0597778871 0 -1.2324271215 0.055246438 -1.1408627882 0 -1.8108292633 -1.5077239054 0.4712663767 0 -3.4436704346 -0.257313152 -0.5486842844 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4018,1.7353,1.3547;1.0488,.966,1.5176;.7112,2.1868,.4878;2.5147,-.3423,2.452;2.9007,.5271,-1.0665;2.8426,.2988,-.1207;-1.9338,.8302,.9264;-.5393,1.351,1.2004;2.3115,-.1251,-1.4977;-2.4493,.6834,1.7288;2.1045,-.1858,1.592;1.669,-1.0351,1.3169;1.0305,-1.3177,-2.0189;.1676,-.8888,-1.8852;.9819,-1.7596,-2.8757;1.2715,2.697,-.8585;1.7906,3.5035,-.7437;1.927,1.9776,-1.0425;.8677,-2.3572,.5906;1.0384,-2.1713,-.354;-.0751,-2.1409,.6889;-2.1206,-.2146,-.0598;-1.2324,.0552,-1.1409;-1.8108,-1.5077,.4713;-3.4437,-.2573,-.5487; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF169 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 808.9461099835 25 25 25 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) -0.0260428819 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.018352 0.000000 1.025158 1.632426 0.000000 3.159911 2.175693 3.675200 0.000000 3.683180 3.209227 3.156613 3.644740 0.000000 3.193375 2.519266 2.911655 2.671545 0.974650 0.000000 2.541255 3.043670 3.004794 4.846818 5.237863 4.918610 0.000000 1.028215 1.664575 1.664368 3.709515 4.201272 3.780145 1.513618 0.000000 3.904368 3.446252 3.442125 3.960839 0.978949 1.535515 4.981117 4.193535 0.000000 3.061987 3.515903 3.713377 5.120283 6.038239 5.619006 0.964975 2.091207 5.807741 0.000000 2.578029 1.564171 2.964783 0.965540 2.865254 1.926943 4.217018 3.082952 3.097247 4.638087 0.000000 3.046738 2.104589 3.462017 1.575976 3.104459 2.285448 4.075790 3.253227 3.026994 4.481515 0.993327 0.000000 4.593207 4.209800 4.320580 4.810757 2.794250 3.082218 4.698455 4.466590 1.826206 5.491762 3.933677 3.408104 0.000000 4.175815 3.974334 3.922464 4.961722 3.185029 3.417502 3.908400 3.877774 2.308627 4.730865 4.041891 3.539618 0.972885 0.000000 5.517855 5.170469 5.192323 5.722087 3.490491 3.910115 5.446454 5.348287 2.517585 6.240432 4.868018 4.309827 0.965209 1.549992 0.000000 2.564968 2.948140 1.544905 4.662816 2.721352 2.960370 4.116392 3.054471 3.074782 4.959141 3.874184 4.338042 4.185969 3.889743 4.900357 0.000000 3.075454 3.478921 2.101333 5.052448 3.193056 3.430024 4.879280 3.720439 3.742563 5.660705 4.377843 4.985996 5.044627 4.819673 5.735788 0.966016 0.000000 2.851514 2.889380 1.965643 4.235416 1.747191 2.122842 4.483173 3.392032 2.185532 5.339222 3.413602 3.835331 3.551955 3.467238 4.268526 0.990434 1.560843 0.000000 4.189279 3.454826 4.547903 3.199597 3.898460 3.385371 4.256851 4.012764 3.380534 4.641548 2.692152 1.708092 2.813682 2.962458 3.519310 5.273316 6.081183 4.751856 0.000000 4.311225 3.653142 4.450714 3.660391 3.355122 3.067745 4.413861 4.160734 2.667548 4.965063 2.977575 2.116717 1.870998 2.178920 2.555705 4.899881 5.737719 4.298515 0.977757 0.000000 3.961832 3.406270 4.403161 3.612594 4.365136 3.888519 3.512624 3.559547 3.813201 3.833457 3.064122 2.158498 3.038459 2.872733 3.737493 5.254777 6.114975 4.895746 0.972282 1.525902 0.000000 3.487880 3.731848 3.753037 5.273651 5.174572 4.990030 1.448731 2.557242 4.660393 2.028148 4.536592 4.114550 3.871011 3.003755 4.465642 4.541050 5.439610 4.706829 3.734162 3.727539 2.907806 0.000000 3.423610 3.619485 3.312655 5.206514 4.160589 4.207838 2.316432 2.764224 3.566452 3.179672 4.319953 3.955727 2.788736 1.845355 3.347622 3.650755 4.602936 3.699611 3.637131 3.276180 3.083912 1.424905 0.000000 4.024138 3.923193 4.473290 4.898165 5.357527 5.026770 2.384931 3.212561 4.773087 2.605779 4.281763 3.612172 3.782929 3.138518 4.366364 5.380367 6.289606 5.330141 2.812574 3.039666 1.860406 1.431848 2.318703 0.000000 4.730881 5.093935 4.930597 6.671872 6.413563 6.325319 2.374461 3.752518 5.834430 2.657151 5.947278 5.497720 4.827484 3.902105 5.220891 5.572838 6.448220 5.838045 4.929078 4.877528 4.053012 1.411183 2.310404 2.295647 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7391,-1.8154,1.1405;-1.19,-.9672,1.4783;-1.176,-2.0282,.2378;-2.2869,.4362,2.7278;-2.9975,.3115,-.8448;-2.8522,.3496,.1182;1.7211,-1.3693,.6863;.2574,-1.62,.9788;-2.2948,.8888,-1.2071;2.288,-1.4818,1.4591;-1.9567,.3516,1.8244;-1.3531,1.1232,1.6601;-.8007,1.8532,-1.6227;-.0513,1.2327,-1.6296;-.6883,2.42,-2.3959;-1.8896,-2.1581,-1.1262;-2.5713,-2.8422,-1.1061;-2.3738,-1.2942,-1.137;-.3053,2.3512,1.1019;-.5507,2.3776,.1558;.5682,1.9242,1.089;2.0981,-.2299,-.1252;1.1298,-.1062,-1.1632;2.1076,.9836,.6347;3.3766,-.3847,-.7023; 0.8257750 0.5105149 0.4558899 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= 326 RedAO= T EigKep= 1.80D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.076178192673 -860.076178193 1 8.572817191220e+02 -3.657650507551e+03 1.131361726158e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.8543 157.86 0.0016 0.000 49 52 0.43971 49 53 0.13535 50 52 0.24934 51 52 0.44405 51 53 -0.10594 -859.787538234 2 Singlet-A 7.8714 157.51 0.0509 0.000 49 52 -0.35190 50 52 -0.28225 51 52 0.49760 51 53 -0.16349 3 Singlet-A 7.9194 156.56 0.0407 0.000 49 52 -0.36909 50 52 0.56446 50 53 -0.11756 50 55 0.11209 4 Singlet-A 8.1135 152.81 0.0843 0.000 48 52 0.64877 48 53 -0.21204 48 54 -0.10778 5 Singlet-A 8.2501 150.28 0.0323 0.000 47 52 0.65624 47 53 -0.11680 47 54 0.12553 6 Singlet-A 8.4006 147.59 0.0782 0.000 46 52 0.65547 46 53 -0.10354 46 54 0.11892 47 55 -0.10888 7 Singlet-A 8.6424 143.46 0.0101 0.000 49 52 -0.16905 49 53 0.55170 49 54 0.11955 50 53 0.29156 51 53 0.16701 8 Singlet-A 8.6893 142.69 0.0122 0.000 49 53 -0.13184 51 52 0.21302 51 53 0.63000 51 58 -0.10192 9 Singlet-A 8.7842 141.14 0.0114 0.000 49 53 -0.31860 50 52 0.11540 50 53 0.59606 10 Singlet-A 8.8444 140.18 0.0070 0.000 45 52 -0.12611 48 52 -0.11074 48 53 -0.13163 51 54 0.61405 51 55 -0.11999 51 56 0.13814 11 Singlet-A 8.8932 139.42 0.0183 0.000 45 52 -0.35027 49 54 0.38190 50 53 -0.10476 50 54 0.37963 51 54 -0.18200 12 Singlet-A 8.9116 139.13 0.0191 0.000 45 52 0.50099 48 53 0.12662 49 53 -0.10223 49 54 0.39747 50 54 0.11655 13 Singlet-A 8.9499 138.53 0.0571 0.000 45 52 0.21522 48 53 -0.13628 49 54 -0.31982 50 54 0.48915 50 55 0.17532 51 55 -0.10785 14 Singlet-A 8.9524 138.49 0.0137 0.000 45 52 -0.10184 48 52 0.21469 48 53 0.50557 48 54 0.26780 49 54 -0.15900 50 54 0.14867 51 54 0.15535 15 Singlet-A 8.9876 137.95 0.0081 0.000 49 55 0.29066 50 54 0.10958 50 55 0.16436 51 54 0.11612 51 55 0.54668 51 57 -0.11050 16 Singlet-A 9.0185 137.48 0.0096 0.000 44 52 -0.16294 49 54 0.12555 49 55 0.40657 50 55 0.39957 51 55 -0.31642 17 Singlet-A 9.0576 136.88 0.0042 0.000 44 52 0.42787 47 53 0.16809 49 55 0.35252 50 55 -0.29618 51 55 -0.14914 18 Singlet-A 9.0664 136.75 0.0114 0.000 44 52 0.35173 47 53 0.26459 47 54 -0.10551 49 55 -0.29613 50 54 -0.15037 50 55 0.35041 19 Singlet-A 9.0853 136.47 0.0010 0.000 44 52 -0.35730 47 52 0.14996 47 53 0.45703 47 54 -0.19162 50 55 -0.18006 20 Singlet-A 9.1694 135.22 0.0027 0.000 48 53 -0.33472 48 54 0.59274 PT3376.800S Tue Apr 25 10:31:18 2023 -24.64692 -24.64378 -24.63727 -19.17494 -19.13908 -19.13853 -19.13548 -19.12638 -19.12427 -19.11951 -6.85594 -1.19726 -1.15618 -1.15022 -1.07956 -1.03216 -1.02624 -1.02319 -1.01151 -1.00930 -1.00144 -0.58227 -0.57870 -0.57078 -0.54986 -0.54783 -0.54111 -0.53582 -0.52671 -0.51987 -0.49965 -0.49731 -0.44888 -0.43715 -0.42578 -0.41872 -0.41469 -0.41046 -0.40370 -0.39719 -0.39060 -0.38729 -0.37657 -0.36881 -0.36355 -0.34207 -0.33683 -0.33431 -0.32639 -0.32539 -0.32091 -0.00396 0.02062 0.02783 0.03250 0.05978 0.06511 0.07409 0.09320 0.10392 0.11078 0.12596 0.12928 0.13171 0.13638 0.14423 0.15326 0.16145 0.16816 0.17323 0.18324 0.18690 0.19432 0.20205 0.20724 0.21058 0.21453 0.22572 0.23062 0.23563 0.23836 0.24604 0.25507 0.25611 0.26245 0.26484 0.26962 0.27114 0.27763 0.28179 0.28878 0.28993 0.30011 0.30286 0.30900 0.31821 0.32679 0.32746 0.34298 0.34401 0.36307 0.37456 0.38469 0.39591 0.41279 0.42800 0.43396 0.44880 0.47279 0.47978 0.49625 0.50849 0.51509 0.52461 0.52783 0.53530 0.55457 0.56021 0.57208 0.57498 0.57854 0.58708 0.59606 0.60779 0.63105 0.64933 0.65779 0.66291 0.68755 0.69355 0.76079 0.92664 0.93692 0.95773 0.96538 0.97896 0.98191 0.99369 1.00176 1.01024 1.01507 1.03092 1.04734 1.05253 1.06727 1.07502 1.08183 1.08452 1.08787 1.10549 1.11169 1.12064 1.15156 1.18869 1.21151 1.22259 1.26038 1.26415 1.29095 1.29993 1.30798 1.31785 1.32294 1.33697 1.34743 1.35610 1.36548 1.37365 1.38367 1.39008 1.39979 1.40947 1.41886 1.42660 1.43243 1.45190 1.46406 1.47626 1.49560 1.50668 1.51149 1.51904 1.55229 1.56070 1.58822 1.59522 1.60425 1.61873 1.63479 1.65296 1.68044 1.70546 1.71544 1.72413 1.77206 1.78175 1.78775 1.82864 1.86880 1.91147 1.96206 2.01060 2.02278 2.02831 2.04461 2.04799 2.09833 2.13296 2.18219 2.20713 2.21951 2.26214 2.26399 2.28812 2.32041 2.35126 2.35790 2.38015 2.41824 2.43306 2.46895 2.53711 2.56070 2.62236 2.64169 2.68129 2.69278 2.70684 2.73586 2.76490 2.77061 2.80031 2.82555 2.85121 2.89686 3.08887 3.09326 3.09918 3.10388 3.11664 3.13191 3.14705 3.14968 3.16428 3.17070 3.18230 3.19713 3.23323 3.26961 3.29425 3.30926 3.31705 3.32584 3.35539 3.38765 3.50397 3.52901 3.67016 3.69128 3.72205 3.74006 3.75097 3.78769 3.79593 3.81456 3.81588 3.83014 3.84253 3.85921 3.87254 3.88382 3.88776 3.91436 3.92009 3.93263 3.94351 3.95308 3.95779 3.96491 4.09235 4.21405 4.24117 4.36574 4.64410 4.67125 4.97812 5.00602 5.01146 5.02547 5.03562 5.04516 5.12412 5.29275 5.39066 5.40635 5.42532 5.45289 5.48961 5.54345 5.64403 5.65042 5.65837 5.67562 5.72100 5.72903 5.78069 6.30516 6.32188 6.35835 6.40099 6.42573 6.46335 6.49359 6.61667 6.66917 14.54348 49.86617 49.90496 49.91294 49.91844 49.93366 49.94477 49.96478 66.83003 66.84457 66.84686 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.691929 0.504255 0.491888 0.369513 -0.709276 0.338849 -0.834707 0.557098 0.387084 0.333426 -0.783765 0.424021 -0.708921 0.334603 0.363027 -0.753342 0.343301 0.420412 -0.669692 0.353416 0.316419 1.016897 -0.460672 -0.483818 -0.458087 -0.00000 -7.4517 -1.6394 4.0696 8.6474 -84.6237 -65.3482 -55.5922 5.9676 0.2542 -12.1940 -16.1023 3.1731 12.9292 5.9676 0.2542 -12.1940 -44.6027 -25.1843 18.5913 -24.1426 -32.3958 47.7142 -14.9327 18.7013 -32.3074 -16.8168 -1895.6229 -845.6518 -449.4883 96.7084 -8.0947 76.9916 -70.4638 -51.9097 -63.6593 -337.2678 -315.5333 -214.7302 6.5226 42.4440 -26.0551 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF169 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0761782 RMSD=2.544e-09 PG=C01 [X(B1F3H14O7)] 0 0.401831962 1.7353368215 1.3546529671 0 1.0488101211 0.9659727688 1.5175593472 0 0.7111816665 2.1867999393 0.4878009215 0 2.5147456473 -0.3422892292 2.4519704272 0 2.9006515773 0.5270771218 -1.0664674758 0 2.8426014301 0.2988107625 -0.1207044897 0 -1.9338024865 0.8301497955 0.926370863 0 -0.5392780898 1.3509531763 1.2004238462 0 2.311543363 -0.1251062905 -1.4976863196 0 -2.4493491114 0.6834052217 1.7287764894 0 2.1045101705 -0.185800982 1.5920371318 0 1.6690242455 -1.0351157623 1.3168731403 0 1.0305324626 -1.3177236519 -2.0189374504 0 0.1676197751 -0.888770321 -1.8851990297 0 0.9819311261 -1.7595593702 -2.8757027644 0 1.2715005667 2.6969551991 -0.8584959046 0 1.7906002762 3.5035243033 -0.7437394756 0 1.926989192 1.9776231802 -1.0424958249 0 0.8677236902 -2.3572454394 0.5906020805 0 1.0384046603 -2.1713098554 -0.3540166232 0 -0.0750818326 -2.1409236142 0.6888647411 0 -2.1205755421 -0.2145737696 -0.0597778871 0 -1.2324271215 0.055246438 -1.1408627882 0 -1.8108292633 -1.5077239054 0.4712663767 0 -3.4436704346 -0.257313152 -0.5486842844 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4018,1.7353,1.3547;1.0488,.966,1.5176;.7112,2.1868,.4878;2.5147,-.3423,2.452;2.9007,.5271,-1.0665;2.8426,.2988,-.1207;-1.9338,.8302,.9264;-.5393,1.351,1.2004;2.3115,-.1251,-1.4977;-2.4493,.6834,1.7288;2.1045,-.1858,1.592;1.669,-1.0351,1.3169;1.0305,-1.3177,-2.0189;.1676,-.8888,-1.8852;.9819,-1.7596,-2.8757;1.2715,2.697,-.8585;1.7906,3.5035,-.7437;1.927,1.9776,-1.0425;.8677,-2.3572,.5906;1.0384,-2.1713,-.354;-.0751,-2.1409,.6889;-2.1206,-.2146,-.0598;-1.2324,.0552,-1.1409;-1.8108,-1.5077,.4713;-3.4437,-.2573,-.5487; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF169 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 808.9461099835 25 25 25 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) -0.0260428819 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.018352 0.000000 1.025158 1.632426 0.000000 3.159911 2.175693 3.675200 0.000000 3.683180 3.209227 3.156613 3.644740 0.000000 3.193375 2.519266 2.911655 2.671545 0.974650 0.000000 2.541255 3.043670 3.004794 4.846818 5.237863 4.918610 0.000000 1.028215 1.664575 1.664368 3.709515 4.201272 3.780145 1.513618 0.000000 3.904368 3.446252 3.442125 3.960839 0.978949 1.535515 4.981117 4.193535 0.000000 3.061987 3.515903 3.713377 5.120283 6.038239 5.619006 0.964975 2.091207 5.807741 0.000000 2.578029 1.564171 2.964783 0.965540 2.865254 1.926943 4.217018 3.082952 3.097247 4.638087 0.000000 3.046738 2.104589 3.462017 1.575976 3.104459 2.285448 4.075790 3.253227 3.026994 4.481515 0.993327 0.000000 4.593207 4.209800 4.320580 4.810757 2.794250 3.082218 4.698455 4.466590 1.826206 5.491762 3.933677 3.408104 0.000000 4.175815 3.974334 3.922464 4.961722 3.185029 3.417502 3.908400 3.877774 2.308627 4.730865 4.041891 3.539618 0.972885 0.000000 5.517855 5.170469 5.192323 5.722087 3.490491 3.910115 5.446454 5.348287 2.517585 6.240432 4.868018 4.309827 0.965209 1.549992 0.000000 2.564968 2.948140 1.544905 4.662816 2.721352 2.960370 4.116392 3.054471 3.074782 4.959141 3.874184 4.338042 4.185969 3.889743 4.900357 0.000000 3.075454 3.478921 2.101333 5.052448 3.193056 3.430024 4.879280 3.720439 3.742563 5.660705 4.377843 4.985996 5.044627 4.819673 5.735788 0.966016 0.000000 2.851514 2.889380 1.965643 4.235416 1.747191 2.122842 4.483173 3.392032 2.185532 5.339222 3.413602 3.835331 3.551955 3.467238 4.268526 0.990434 1.560843 0.000000 4.189279 3.454826 4.547903 3.199597 3.898460 3.385371 4.256851 4.012764 3.380534 4.641548 2.692152 1.708092 2.813682 2.962458 3.519310 5.273316 6.081183 4.751856 0.000000 4.311225 3.653142 4.450714 3.660391 3.355122 3.067745 4.413861 4.160734 2.667548 4.965063 2.977575 2.116717 1.870998 2.178920 2.555705 4.899881 5.737719 4.298515 0.977757 0.000000 3.961832 3.406270 4.403161 3.612594 4.365136 3.888519 3.512624 3.559547 3.813201 3.833457 3.064122 2.158498 3.038459 2.872733 3.737493 5.254777 6.114975 4.895746 0.972282 1.525902 0.000000 3.487880 3.731848 3.753037 5.273651 5.174572 4.990030 1.448731 2.557242 4.660393 2.028148 4.536592 4.114550 3.871011 3.003755 4.465642 4.541050 5.439610 4.706829 3.734162 3.727539 2.907806 0.000000 3.423610 3.619485 3.312655 5.206514 4.160589 4.207838 2.316432 2.764224 3.566452 3.179672 4.319953 3.955727 2.788736 1.845355 3.347622 3.650755 4.602936 3.699611 3.637131 3.276180 3.083912 1.424905 0.000000 4.024138 3.923193 4.473290 4.898165 5.357527 5.026770 2.384931 3.212561 4.773087 2.605779 4.281763 3.612172 3.782929 3.138518 4.366364 5.380367 6.289606 5.330141 2.812574 3.039666 1.860406 1.431848 2.318703 0.000000 4.730881 5.093935 4.930597 6.671872 6.413563 6.325319 2.374461 3.752518 5.834430 2.657151 5.947278 5.497720 4.827484 3.902105 5.220891 5.572838 6.448220 5.838045 4.929078 4.877528 4.053012 1.411183 2.310404 2.295647 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7391,-1.8154,1.1405;-1.19,-.9672,1.4783;-1.176,-2.0282,.2378;-2.2869,.4362,2.7278;-2.9975,.3115,-.8448;-2.8522,.3496,.1182;1.7211,-1.3693,.6863;.2574,-1.62,.9788;-2.2948,.8888,-1.2071;2.288,-1.4818,1.4591;-1.9567,.3516,1.8244;-1.3531,1.1232,1.6601;-.8007,1.8532,-1.6227;-.0513,1.2327,-1.6296;-.6883,2.42,-2.3959;-1.8896,-2.1581,-1.1262;-2.5713,-2.8422,-1.1061;-2.3738,-1.2942,-1.137;-.3053,2.3512,1.1019;-.5507,2.3776,.1558;.5682,1.9242,1.089;2.0981,-.2299,-.1252;1.1298,-.1062,-1.1632;2.1076,.9836,.6347;3.3766,-.3847,-.7023; 0.8257750 0.5105149 0.4558899 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= 555 RedAO= T EigKep= 5.72D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.081646524500 -860.116174222021 -0.034527697521 -860.116329341841 -0.000155119820 -860.116479947160 -0.000150605319 -860.116487518108 -0.000007570948 -860.116488364679 -0.000000846571 -860.116488381669 -0.000000016990 -860.116488389579 -0.000000007910 -860.116488389611 -0.000000000033 -860.116488389698 -0.000000000087 -860.116488390 10 8.571646821261e+02 -3.657897157262e+03 1.131685102668e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1534.900S Tue Apr 25 10:34:31 2023 -24.64506 -24.64185 -24.63550 -19.17435 -19.13868 -19.13817 -19.13517 -19.12462 -19.12405 -19.11952 -6.84568 -1.19358 -1.15329 -1.14723 -1.07848 -1.03114 -1.02524 -1.02208 -1.00901 -1.00817 -1.00036 -0.57991 -0.57647 -0.56965 -0.54847 -0.54666 -0.53982 -0.53360 -0.52573 -0.51780 -0.49673 -0.49441 -0.44834 -0.43642 -0.42490 -0.41808 -0.41389 -0.40977 -0.40359 -0.39707 -0.38981 -0.38649 -0.37658 -0.36803 -0.36256 -0.34221 -0.33692 -0.33450 -0.32610 -0.32535 -0.32123 -0.00447 0.01978 0.02695 0.03168 0.05751 0.06318 0.07253 0.09173 0.10177 0.10939 0.12298 0.12701 0.12918 0.13288 0.14216 0.14930 0.15792 0.16587 0.16759 0.17875 0.18237 0.19016 0.19819 0.20207 0.20327 0.21060 0.21933 0.22643 0.22908 0.23392 0.23974 0.24224 0.24860 0.25117 0.25763 0.26189 0.26649 0.26770 0.27384 0.28297 0.28463 0.29274 0.29606 0.30346 0.30619 0.31175 0.32217 0.32701 0.33422 0.35085 0.36550 0.37077 0.38495 0.39917 0.40118 0.41688 0.41788 0.43761 0.44663 0.45349 0.46231 0.47527 0.48943 0.49367 0.49856 0.50442 0.51818 0.52251 0.52824 0.53758 0.54268 0.54719 0.55489 0.56020 0.57624 0.58041 0.58767 0.60536 0.60772 0.61457 0.63008 0.63260 0.64637 0.65503 0.66832 0.67426 0.69241 0.70558 0.70923 0.71417 0.73005 0.73894 0.76113 0.77472 0.78788 0.79667 0.80836 0.82768 0.84130 0.84802 0.85042 0.86795 0.88324 0.88827 0.89507 0.90378 0.91023 0.92806 0.93374 0.93978 0.95372 0.95616 0.96435 0.97329 0.99218 1.00399 1.01253 1.01885 1.02649 1.02957 1.03963 1.04709 1.06187 1.06726 1.07445 1.07887 1.08535 1.09332 1.10155 1.10613 1.11428 1.12344 1.13282 1.14112 1.16629 1.17457 1.18248 1.18717 1.19899 1.21000 1.21019 1.22381 1.22985 1.23635 1.24165 1.24644 1.26082 1.26958 1.28097 1.29279 1.30763 1.31264 1.31992 1.32913 1.33777 1.34483 1.35159 1.35466 1.36594 1.38248 1.38580 1.40165 1.40429 1.41042 1.41982 1.43310 1.45186 1.45532 1.46305 1.47372 1.48628 1.50183 1.51951 1.52467 1.53225 1.54494 1.55761 1.56361 1.56690 1.57111 1.60842 1.62200 1.62580 1.63989 1.64835 1.66870 1.68193 1.68547 1.69937 1.71240 1.73552 1.74976 1.75479 1.77008 1.80431 1.80756 1.82142 1.84224 1.87223 1.89115 1.91161 1.93745 1.95605 1.96604 1.99453 2.01280 2.04627 2.08394 2.09603 2.14329 2.14530 2.18960 2.21673 2.23887 2.25906 2.28415 2.28941 2.30638 2.32483 2.34207 2.37449 2.39787 2.49018 2.57793 2.64081 2.66578 2.69627 2.71364 2.72429 2.73235 2.75390 2.79784 2.80203 2.80656 2.84134 2.85450 2.86035 2.89061 2.92546 2.95261 2.99037 2.99851 3.00450 3.07056 3.12719 3.15893 3.16707 3.17747 3.20014 3.21269 3.23125 3.27164 3.29790 3.30324 3.31445 3.32639 3.34403 3.35897 3.36606 3.37099 3.38649 3.40486 3.42091 3.43541 3.44285 3.44908 3.47573 3.47923 3.49567 3.50050 3.51858 3.52055 3.54751 3.55117 3.55592 3.57315 3.60352 3.62284 3.62787 3.72721 3.77024 3.81431 3.84150 3.89359 3.91486 3.93656 3.97315 4.01370 4.02942 4.04501 4.07155 4.09864 4.10392 4.11553 4.12733 4.15145 4.18164 4.18808 4.21552 4.22947 4.24342 4.27119 4.31571 4.32465 4.33680 4.35513 4.36515 4.39723 4.40346 4.62439 4.62775 4.63825 4.64854 4.65797 4.66507 4.67481 4.68703 4.69976 4.71411 4.73090 4.73655 4.74617 4.75619 4.78578 4.81475 4.84290 4.86266 4.87197 4.87961 4.88476 4.89274 4.90929 4.91807 4.93716 4.95130 4.96492 5.01689 5.03728 5.04238 5.05049 5.06188 5.09038 5.09951 5.12221 5.13695 5.16251 5.17675 5.19226 5.20027 5.21189 5.22306 5.24363 5.27083 5.27639 5.28142 5.28675 5.29782 5.30439 5.32301 5.33731 5.36363 5.36827 5.37977 5.38819 5.40094 5.41985 5.42786 5.44716 5.45432 5.46338 5.48165 5.48655 5.50244 5.51804 5.53894 5.55447 5.57838 5.59477 5.60051 5.60309 5.61124 5.62031 5.62403 5.64839 5.65946 5.68920 5.71994 5.75045 5.76330 5.77300 5.78617 5.81395 5.84374 5.86477 5.89867 5.91074 5.94396 5.94851 6.09770 6.37958 6.46647 6.48218 6.49926 6.51342 6.59010 6.65237 6.65445 6.65692 6.67155 6.68579 6.70069 6.71484 6.74776 6.76896 6.77849 6.78610 6.87059 6.87338 6.92861 6.94173 6.95089 6.95128 6.99188 7.00409 7.02441 7.03145 7.04048 7.05910 7.08787 7.09099 7.10403 7.13346 7.15163 7.17166 7.22082 7.34408 7.36067 7.38016 7.41859 7.45106 7.65237 8.04994 8.06608 14.36555 14.37388 14.37893 14.38948 14.39503 14.40016 14.40665 14.40888 14.41595 14.42269 14.42939 14.44491 14.45611 14.46236 14.46914 14.47806 14.48116 14.49393 14.51168 14.51699 14.54612 14.66475 14.67270 14.67470 14.67819 14.68635 14.69902 14.85497 14.88805 14.98155 15.04187 15.04388 15.07559 15.08812 15.09357 15.98793 19.33541 19.35342 19.36138 19.36615 19.37265 19.39170 19.41492 19.43294 19.44964 19.47776 19.53482 19.55518 19.58185 19.62728 19.64121 49.99427 50.02925 50.04944 50.05686 50.07040 50.07972 50.16501 66.97982 67.05732 67.07081 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.871181 0.588657 0.589167 0.330556 -0.781156 0.347584 -1.041281 0.698480 0.414339 0.300218 -0.792373 0.483349 -0.689443 0.373558 0.324443 -0.825228 0.306431 0.499022 -0.745537 0.372480 0.347533 1.264222 -0.464981 -0.498952 -0.529907 -0.00000 -7.5544 -1.6873 4.0150 8.7199 -83.7332 -64.5287 -55.2184 5.7543 0.3594 -11.8242 -15.9064 3.2980 12.6084 5.7543 0.3594 -11.8242 -46.2197 -24.8253 18.6630 -24.3348 -31.5414 46.7276 -15.4662 18.3733 -31.4167 -16.2943 -1877.5837 -836.9951 -449.0513 94.9910 -5.4868 75.3436 -67.7532 -51.5155 -62.3278 -337.0182 -313.1682 -211.6774 5.8323 42.0580 -26.0218 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF169 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1164884 RMSD=2.176e-09 Dipole=2.8755157,1.0431463,1.5532718 Quadrupole=-13.1600951,0.9958876,12.1642075,1.5974038,-0.1167058,6.9918749 PG=C01 [X(B1F3H14O7)] 0 0.401831962 1.7353368215 1.3546529671 0 1.0488101211 0.9659727688 1.5175593472 0 0.7111816665 2.1867999393 0.4878009215 0 2.5147456473 -0.3422892292 2.4519704272 0 2.9006515773 0.5270771218 -1.0664674758 0 2.8426014301 0.2988107625 -0.1207044897 0 -1.9338024865 0.8301497955 0.926370863 0 -0.5392780898 1.3509531763 1.2004238462 0 2.311543363 -0.1251062905 -1.4976863196 0 -2.4493491114 0.6834052217 1.7287764894 0 2.1045101705 -0.185800982 1.5920371318 0 1.6690242455 -1.0351157623 1.3168731403 0 1.0305324626 -1.3177236519 -2.0189374504 0 0.1676197751 -0.888770321 -1.8851990297 0 0.9819311261 -1.7595593702 -2.8757027644 0 1.2715005667 2.6969551991 -0.8584959046 0 1.7906002762 3.5035243033 -0.7437394756 0 1.926989192 1.9776231802 -1.0424958249 0 0.8677236902 -2.3572454394 0.5906020805 0 1.0384046603 -2.1713098554 -0.3540166232 0 -0.0750818326 -2.1409236142 0.6888647411 0 -2.1205755421 -0.2145737696 -0.0597778871 0 -1.2324271215 0.055246438 -1.1408627882 0 -1.8108292633 -1.5077239054 0.4712663767 0 -3.4436704346 -0.257313152 -0.5486842844