Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF27 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:.2158,1.9271,1.4878;.9245,1.3542,1.9907;.5494,2.0756,.5228;2.1419,-.2045,2.0634;2.2791,-.0582,-1.4061;1.6086,-.5276,-1.9622;-1.9001,.5466,1.1972;-.6443,1.3769,1.4041;3.074,.0047,-1.9457;-2.6562,1.1368,1.1084;1.948,.5562,2.6743;1.5435,.1593,3.4539;2.3578,-1.4307,.957;1.4818,-1.8303,.9538;2.4061,-.965,.0949;.9724,2.2377,-.9084;1.5102,1.4356,-1.1173;.1599,2.1195,-1.4145;.3159,-1.2331,-2.8034;-.4272,-.7913,-2.3713;.2674,-2.1387,-2.4809;-1.8625,-.4792,.1659;-.758,-1.2986,.4304;-3.0347,-1.243,.161;-1.7065,.0856,-1.1286; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071882/Gau-3732.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071882/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF27 #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/ CONF27 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 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 15 17 19 8 10 22 12 14 15 17 18 20 21 23 24 25 1.0408 1.0319 1.0244 1.4668 1.5011 0.9947 1.6656 0.9895 0.9628 1.7582 1.7047 1.696 1.5197 0.9633 1.4551 0.9638 0.9629 0.981 0.9881 0.9645 0.9665 0.9625 1.4005 1.3991 1.4209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 4 4 14 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.1141 108.3981 105.8023 105.9913 106.5035 101.844 116.9073 114.2065 109.869 109.0492 117.4086 112.763 105.4163 107.9519 105.2891 100.9412 103.9221 103.8177 105.503 104.4632 104.3652 100.0284 105.2842 103.9874 107.3987 111.4503 111.6106 110.0005 108.5432 107.8055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 5 1 5 5 1 1 11 5 1 5 5 2 3 4 6 8 15 17 2 3 4 6 8 15 17 11 16 13 19 7 13 16 11 16 13 19 7 13 16 5 13 3 7 5 1 2 5 13 3 7 5 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.9512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3749 175.3322 173.2516 177.1256 173.8016 176.4287 179.0453 176.7301 181.863 178.1159 181.6021 175.7938 186.1554 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 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 6 6 9 9 15 15 9 9 15 15 17 17 2 2 12 12 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 4 14 4 14 4 14 3 18 3 18 3 18 20 21 20 21 20 21 14 15 14 15 23 24 25 23 24 25 154.9935 -75.9517 -89.9876 39.0672 -48.9111 -161.2022 65.2254 -47.0657 28.8953 138.0839 -86.3762 22.8123 -127.9867 -24.4363 112.9366 -143.513 -19.7457 83.8047 105.348 -2.7093 -140.7375 111.2052 -6.1047 -114.162 -150.4909 102.5997 82.4403 -24.4691 -30.9697 -137.8791 -62.3106 44.4312 50.7727 157.5146 54.2096 174.755 -64.6456 -177.7451 -57.1996 63.3997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 806.2846582645 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= 1.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 82 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00119 0.00176 0.00186 0.00236 0.00419 0.00524 0.00613 0.00983 0.01058 0.01135 0.01401 0.01722 0.01886 0.02020 0.02212 0.02324 0.02636 0.02829 0.02941 0.03389 0.03445 0.03608 0.04098 0.04351 0.04440 0.04944 0.05453 0.05807 0.06511 0.06679 0.06930 0.07522 0.07716 0.08344 0.08827 0.09214 0.09658 0.10128 0.11112 0.11834 0.12460 0.13508 0.13805 0.16019 0.17241 0.21527 0.25552 0.27508 0.29163 0.31176 0.37148 0.37971 0.39851 0.42895 0.44846 0.48005 0.49377 0.50072 0.51045 0.51958 0.54831 0.54876 0.55216 0.55249 0.57107 0.61692 0.77886 2.35723 -4.40096453e-08 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 A44 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 D38 D39 D40 1.94127 1.93824 1.93450 2.89152 2.90621 1.87589 3.23619 1.86504 1.82436 3.42641 3.29714 3.31567 2.90793 1.82396 2.73544 1.82557 1.83633 1.85272 1.86598 1.82601 1.84077 1.82482 2.69068 2.66387 2.71404 1.88212 1.88638 1.88048 1.85839 1.74090 1.84218 2.13580 2.06439 1.77833 1.89314 2.03016 1.94925 1.74555 1.93710 1.84798 1.77766 1.83383 1.81418 1.88664 1.89964 1.83861 1.72292 1.90698 1.83296 1.89136 1.95619 1.94596 1.90827 1.87579 1.88443 3.06102 3.12718 2.96806 2.93180 3.13782 3.03739 3.06015 3.13879 3.15949 3.15880 3.14017 3.13367 3.00626 3.17303 2.64715 -1.42017 -1.60852 0.60734 -1.03986 -2.98100 0.96718 -0.97396 0.71588 2.70604 -1.31382 0.67634 -2.47920 -0.65353 1.76788 -2.68963 -0.60565 1.22002 1.69026 -0.32124 -2.49972 1.77196 -0.11082 -2.12232 -2.91532 1.48718 1.11317 -0.76751 -0.68754 -2.56822 -0.77231 1.09274 1.21551 3.08057 1.22395 -2.95188 -0.83706 -2.87335 -0.76600 1.34883 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00005 -0.00003 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 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 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00001 0.00006 -0.00000 -0.00013 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00003 0.00003 -0.00000 0.00002 0.00002 0.00014 0.00011 -0.00025 0.00007 -0.00004 0.00001 -0.00002 0.00003 0.00001 -0.00005 -0.00002 -0.00001 0.00003 -0.00002 0.00004 0.00002 0.00002 0.00001 0.00007 0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00004 -0.00005 -0.00001 0.00003 -0.00008 -0.00004 0.00007 -0.00003 -0.00000 0.00003 0.00004 -0.00016 0.00005 0.00011 0.00003 -0.00005 -0.00004 -0.00001 -0.00000 0.00002 0.00006 0.00004 0.00008 0.00008 0.00014 0.00006 0.00012 -0.00007 -0.00005 -0.00010 -0.00008 0.00008 0.00010 0.00010 0.00006 0.00027 0.00022 -0.00006 -0.00011 -0.00037 -0.00040 -0.00023 -0.00026 -0.00024 -0.00027 -0.00009 -0.00010 -0.00015 -0.00017 0.00004 0.00009 0.00003 0.00005 0.00011 0.00005 -0.00000 -0.00001 0.00004 0.00008 0.00008 -0.00001 0.00011 0.00004 0.00002 -0.00010 -0.00014 -0.00013 0.00002 -0.00001 0.00008 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00004 -0.00000 0.00005 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00006 -0.00011 0.00007 0.00007 0.00011 -0.00007 -0.00002 -0.00001 -0.00001 0.00002 -0.00004 -0.00007 0.00001 -0.00011 0.00007 0.00006 -0.00002 0.00009 0.00003 0.00004 0.00002 -0.00003 -0.00000 -0.00002 -0.00001 0.00016 0.00005 -0.00017 -0.00004 -0.00007 0.00017 -0.00009 0.00001 0.00011 -0.00008 -0.00004 -0.00004 -0.00011 -0.00027 0.00005 0.00006 0.00004 0.00005 0.00001 -0.00001 0.00004 0.00002 0.00015 0.00023 0.00014 0.00022 -0.00007 -0.00009 0.00003 0.00000 -0.00011 -0.00014 -0.00004 -0.00016 0.00002 -0.00011 -0.00008 -0.00020 0.00009 0.00006 0.00020 0.00016 0.00013 0.00010 -0.00010 -0.00013 -0.00013 -0.00016 -0.00014 -0.00010 -0.00013 -0.00006 -0.00003 -0.00005 -0.00002 -0.00002 0.00005 0.00010 0.00008 -0.00001 0.00009 0.00004 0.00001 -0.00011 -0.00009 -0.00013 -0.00011 -0.00001 0.00008 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00000 -0.00008 0.00001 0.00008 0.00005 -0.00003 0.00002 0.00002 0.00016 0.00005 -0.00036 0.00014 0.00004 0.00012 -0.00009 0.00000 -0.00001 -0.00006 0.00000 -0.00004 -0.00003 -0.00001 -0.00007 0.00009 0.00008 -0.00001 0.00016 0.00004 0.00005 0.00001 -0.00003 0.00004 -0.00002 -0.00005 0.00011 0.00004 -0.00014 -0.00012 -0.00011 0.00024 -0.00012 0.00001 0.00014 -0.00003 -0.00020 0.00001 0.00001 -0.00024 0.00000 0.00003 0.00002 0.00005 0.00003 0.00004 0.00009 0.00010 0.00023 0.00037 0.00020 0.00034 -0.00013 -0.00014 -0.00008 -0.00008 -0.00003 -0.00003 0.00007 -0.00010 0.00028 0.00012 -0.00014 -0.00031 -0.00028 -0.00034 -0.00004 -0.00010 -0.00011 -0.00017 -0.00019 -0.00023 -0.00028 -0.00033 -0.00010 -0.00001 -0.00009 -0.00001 0.00008 -0.00000 1.94124 1.93821 1.93456 2.89163 2.90629 1.87588 3.23628 1.86508 1.82438 3.42630 3.29705 3.31555 2.90782 1.82395 2.73552 1.82556 1.83633 1.85274 1.86598 1.82602 1.84080 1.82482 2.69060 2.66387 2.71412 1.88217 1.88635 1.88050 1.85841 1.74105 1.84222 2.13545 2.06453 1.77836 1.89325 2.03007 1.94926 1.74554 1.93704 1.84798 1.77762 1.83380 1.81417 1.88657 1.89973 1.83869 1.72291 1.90714 1.83300 1.89141 1.95619 1.94594 1.90831 1.87577 1.88438 3.06113 3.12722 2.96792 2.93168 3.13771 3.03763 3.06003 3.13880 3.15963 3.15876 3.13997 3.13368 3.00627 3.17279 2.64715 -1.42015 -1.60850 0.60739 -1.03983 -2.98096 0.96726 -0.97386 0.71611 2.70641 -1.31362 0.67668 -2.47933 -0.65367 1.76780 -2.68971 -0.60568 1.21999 1.69033 -0.32134 -2.49943 1.77208 -0.11095 -2.12263 -2.91560 1.48684 1.11314 -0.76761 -0.68764 -2.56839 -0.77251 1.09251 1.21523 3.08024 1.22385 -2.95189 -0.83715 -2.87336 -0.76592 1.34883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.000776 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.969082e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 15 17 19 8 10 22 12 14 15 17 18 20 21 23 24 25 1.0273 1.0257 1.0237 1.5301 1.5379 0.9927 1.7125 0.9869 0.9654 1.8132 1.7448 1.7546 1.5388 0.9652 1.4475 0.966 0.9717 0.9804 0.9874 0.9663 0.9741 0.9657 1.4238 1.4097 1.4362 -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 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 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 4 4 14 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 107.8376 108.0817 107.7436 106.4777 99.746 105.5489 122.3726 118.2806 101.8905 108.4688 116.3198 111.684 100.0129 110.9877 105.8813 101.8526 105.0708 103.9447 108.0963 108.8414 105.3446 98.716 109.262 105.0209 108.3667 112.0811 111.4955 109.3357 107.4751 107.9698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 11 5 1 5 5 1 1 11 5 1 5 2 3 4 6 8 15 17 2 3 4 6 8 15 11 16 13 19 7 13 16 11 16 13 19 7 13 5 13 3 7 5 1 2 5 13 3 7 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.3835 -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 = 0.0 179.1742 170.0574 167.9797 179.7837 174.0294 175.3339 179.8396 181.0255 180.9858 179.9182 179.5458 172.2462 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 D38 D39 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 6 6 9 9 15 15 9 9 15 15 17 17 2 2 12 12 8 8 8 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 4 14 4 14 4 14 3 18 3 18 3 18 20 21 20 21 20 21 14 15 14 15 23 24 25 23 24 151.6704 -81.3699 -92.1615 34.7982 -59.5794 -170.7987 55.4152 -55.8041 41.0169 155.0448 -75.2764 38.7515 -142.0478 -37.4444 101.2921 -154.1045 -34.7012 69.9023 96.8449 -18.4058 -143.2234 101.5259 -6.3492 -121.6 -167.0356 85.209 63.7801 -43.9753 -39.3929 -147.1483 -44.2503 62.6095 69.6436 176.5034 70.1274 -169.1303 -47.9598 -164.6306 -43.8883 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0252675041 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.2158,1.9271,1.4878;.9245,1.3542,1.9907;.5494,2.0756,.5228;2.1419,-.2045,2.0634;2.2791,-.0582,-1.4061;1.6086,-.5276,-1.9622;-1.9001,.5466,1.1972;-.6443,1.3769,1.4041;3.074,.0047,-1.9457;-2.6562,1.1368,1.1084;1.948,.5562,2.6743;1.5435,.1593,3.4539;2.3578,-1.4307,.957;1.4818,-1.8303,.9538;2.4061,-.965,.0949;.9723,2.2377,-.9084;1.5102,1.4356,-1.1173;.1599,2.1195,-1.4145;.3159,-1.2332,-2.8033;-.4272,-.7913,-2.3713;.2674,-2.1387,-2.4809;-1.8625,-.4792,.1659;-.758,-1.2986,.4304;-3.0347,-1.243,.161;-1.7065,.0856,-1.1286; 0.000000 1.040836 0.000000 1.031869 1.678075 0.000000 2.929973 1.979101 3.179382 0.000000 4.071046 3.920179 3.356419 3.475254 0.000000 4.457359 4.431067 3.751489 4.073576 0.989522 0.000000 2.543084 3.043114 2.965312 4.201460 4.960708 4.842167 0.000000 1.024412 1.675055 1.640088 3.270834 4.301495 4.475991 1.519657 0.000000 4.863509 4.683599 4.093320 4.121286 0.962793 1.559182 5.908714 5.189353 0.000000 3.002774 3.694210 3.391187 5.072732 5.666344 5.512425 0.963265 2.047625 6.591173 0.000000 2.507499 1.466849 2.982255 0.994711 4.139646 4.773554 4.121864 3.001149 4.787077 4.897699 0.000000 2.958588 1.987948 3.640334 1.556878 4.920118 5.459834 4.135362 3.235850 5.614378 4.908596 0.963762 0.000000 4.018026 3.298234 3.969018 1.665577 2.733894 3.146227 4.700761 4.134614 3.316469 5.635149 2.657925 3.070059 0.000000 4.000712 3.395092 4.038733 2.076063 3.056986 3.196292 4.140772 3.874154 3.782790 5.094139 2.978681 3.195683 0.962866 0.000000 3.886042 3.341759 3.588221 2.126711 1.758216 2.249208 4.694975 4.062370 2.355937 5.574100 3.029336 3.645603 0.981048 1.529961 0.000000 2.531979 3.031106 1.501137 4.020416 2.688213 3.026898 3.942645 2.949939 3.237125 4.294822 4.076186 4.865762 4.342398 4.502890 3.649550 0.000000 2.950255 3.163751 2.005666 3.633964 1.704690 2.139522 4.216361 3.317061 2.275711 4.733059 3.916809 4.746140 3.638239 3.867348 2.834540 0.988105 0.000000 2.909285 3.572923 1.976558 4.628715 3.038643 3.066853 3.679509 3.023704 3.639524 3.906532 4.728606 5.427535 4.801946 4.791361 4.103331 0.964459 1.542533 0.000000 5.330217 5.481563 4.697401 5.298817 2.680890 1.696037 4.907349 5.043481 3.142512 5.454449 5.989158 6.526763 4.283568 3.978976 3.583400 4.008556 3.375110 3.632243 0.000000 4.764028 5.045532 4.189115 5.158608 2.965335 2.093191 4.085770 4.359112 3.615704 4.560040 5.737201 6.222558 4.386705 3.972472 3.760312 3.643278 3.207035 3.119703 0.966458 0.000000 5.681887 5.712004 5.182861 5.282515 3.087176 2.159536 5.043493 5.318229 3.571823 5.670869 6.054945 6.490774 4.085359 3.656073 3.547699 4.703466 4.022382 4.390995 0.962502 1.519912 0.000000 3.443396 3.802467 3.531567 4.439701 4.449858 4.071813 1.455060 2.542110 5.390912 2.032167 4.677999 4.776943 4.397961 3.691934 4.296676 4.070891 4.085148 3.652558 3.758991 2.931722 3.780962 0.000000 3.531498 3.507539 3.619869 3.503283 3.759689 3.452505 2.301555 2.849463 4.693465 3.161335 3.974606 4.069846 3.162744 2.360767 3.199222 4.158375 3.875071 3.991211 3.408011 2.866459 3.198843 1.400464 0.000000 4.730275 5.076291 4.897969 5.612004 5.665321 5.155567 2.358720 3.758092 6.581106 2.589267 5.863503 5.811140 5.454166 4.622991 5.448241 5.414357 5.428189 4.898373 4.473638 3.662739 4.322655 1.399084 2.293262 0.000000 3.732535 4.273333 3.431662 5.008253 3.997799 3.472824 2.378908 3.034828 4.850462 2.647825 5.295119 5.618418 4.813220 4.262848 4.417389 3.443272 3.488520 2.775227 2.938293 1.987392 3.266833 1.420937 2.290428 2.278665 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:.9125,-1.8644,1.2335;1.5697,-1.9375,.4297;1.055,-.946,1.6818;2.4024,-1.1624,-1.1898;1.8187,1.9681,.2019;.9581,2.4355,.0604;-1.4661,-1.7466,.3417;-.0445,-1.8512,.8684;2.4729,2.6575,.3556;-2.0755,-2.0669,1.0155;2.5159,-2.0141,-.6886;2.2117,-2.7044,-1.2884;2.1013,.2936,-1.9406;1.1793,.181,-2.1945;2.0637,.9372,-1.2011;1.1851,.4146,2.3024;1.4764,1.0117,1.5709;.2772,.6843,2.4842;-.6077,3.0636,-.1137;-1.1251,2.3234,.2305;-.7829,3.0498,-1.06;-1.8769,-.4728,-.2292;-.9484,-.1406,-1.2235;-3.1609,-.5491,-.7796;-1.8831,.5602,.7465; 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0.000000 1.027273 0.000000 1.025672 1.659156 0.000000 2.875374 1.963389 3.130262 0.000000 4.190458 4.085380 3.461695 3.632096 0.000000 4.573568 4.588461 3.866151 4.190633 0.986938 0.000000 2.562481 3.038275 3.037335 4.046569 5.091847 4.986342 0.000000 1.023695 1.660129 1.655274 3.156058 4.398475 4.575673 1.538808 0.000000 5.004579 4.852170 4.232398 4.275290 0.965412 1.564154 6.052718 5.303108 0.000000 3.013348 3.676091 3.464154 4.923385 5.796966 5.655830 0.965198 2.059262 6.747162 0.000000 2.555405 1.530129 2.994126 0.992679 4.278000 4.905660 4.138407 3.035235 4.902071 4.913461 0.000000 3.059051 2.081686 3.706149 1.563170 5.123524 5.678107 4.254134 3.361891 5.773338 5.014655 0.966048 0.000000 3.788502 3.187145 3.748650 1.712518 2.784348 3.074912 4.228598 3.771219 3.438591 5.170651 2.695655 3.154624 0.000000 3.576017 3.152131 3.615872 2.135558 3.070866 3.109928 3.460803 3.304402 3.873962 4.408723 3.017440 3.360327 0.971744 0.000000 3.768201 3.314887 3.463708 2.183359 1.813180 2.206247 4.451015 3.859593 2.468627 5.333134 3.065304 3.736115 0.980419 1.537754 0.000000 2.563410 3.028541 1.537900 3.982575 2.729835 3.141537 4.154493 3.043204 3.317757 4.526479 4.048125 4.905550 4.168817 4.164400 3.533242 0.000000 3.015296 3.237501 2.069674 3.677657 1.744770 2.222939 4.368029 3.392709 2.360586 4.890390 3.965504 4.858528 3.532936 3.619666 2.763242 0.987435 0.000000 3.024318 3.682935 2.063657 4.729831 3.141558 3.279795 4.111571 3.264820 3.741169 4.333493 4.839857 5.640985 4.740179 4.577527 4.099907 0.966285 1.553613 0.000000 5.351285 5.541491 4.755242 5.292719 2.727632 1.754579 4.913555 5.027972 3.244547 5.463584 6.042714 6.675136 3.998101 3.635441 3.414472 4.188467 3.494387 3.960137 0.000000 4.697059 4.981484 4.192027 4.966384 2.966553 2.131994 4.004030 4.252976 3.689786 4.513899 5.643988 6.219672 3.844059 3.297174 3.390538 3.852541 3.323162 3.559376 0.974094 0.000000 5.847751 5.919439 5.365179 5.402882 3.189869 2.264709 5.205732 5.459758 3.659230 5.827417 6.243175 6.790203 3.916304 3.531141 3.485590 4.960756 4.215561 4.821397 0.965655 1.539130 0.000000 3.455739 3.824642 3.594491 4.319335 4.574817 4.217120 1.447535 2.537427 5.526347 2.014802 4.716653 4.936597 3.902214 3.001028 4.038911 4.293582 4.239853 4.129697 3.758343 2.831671 3.944163 0.000000 3.762108 3.750932 3.928833 3.563190 4.158403 3.849657 2.328427 3.018245 5.070564 3.169059 4.180663 4.345064 2.827312 1.857553 3.176912 4.617027 4.306150 4.690875 3.576987 2.868454 3.483755 1.423846 0.000000 4.750258 5.159070 4.928560 5.619811 5.780618 5.273121 2.369946 3.771166 6.701544 2.503993 6.024220 6.132473 5.091686 4.137881 5.280734 5.567580 5.529470 5.261271 4.403795 3.497145 4.454380 1.409659 2.311625 0.000000 3.552946 4.077287 3.278302 4.659014 3.805987 3.327909 2.383619 2.876524 4.705177 2.737400 5.092934 5.552677 4.083120 3.343092 3.866591 3.463294 3.373244 3.087335 2.775708 1.817047 3.258690 1.436209 2.306120 2.301967 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:1.0479,-1.8501,1.1682;1.6181,-1.9807,.3238;1.2902,-.9395,1.5733;2.1435,-1.2523,-1.4221;1.9044,2.0817,-.001;1.0405,2.5549,-.0619;-1.4095,-1.7581,.4475;.0647,-1.814,.8852;2.5904,2.7608,-.0174;-1.9568,-2.0793,1.1748;2.4785,-2.0524,-.9395;2.2318,-2.8117,-1.4834;1.4344,.1971,-1.996;.4923,.0443,-1.8135;1.6931,.8827,-1.3447;1.6813,.4276,2.1591;1.7819,1.0644,1.4112;.9437,.7646,2.6844;-.6384,3.0603,-.1279;-1.0564,2.2171,.1234;-.8928,3.2011,-1.0488;-1.8817,-.4857,-.0558;-1.2746,-.2508,-1.3221;-3.2839,-.4596,-.1983;-1.5042,.5958,.8106; 0.7102975 0.5681574 0.4578995 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= 336 336 336 336 336 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= 1.27D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 1.67637330e+00 5.82177258e-01 5.49438812e-01 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 0.000127983 0.001087822 -0.000003795 -0.001777301 0.001986468 -0.001337892 -0.000456797 -0.000221707 0.002537913 0.000354619 -0.000190145 -0.000259351 0.000263335 0.000174470 0.001387661 0.000019777 -0.000244937 -0.000573453 -0.000214927 0.001389048 0.002324861 0.000417436 -0.000728328 -0.000238858 0.002778065 0.000304759 -0.001397437 -0.001671981 0.000039764 -0.000727476 0.002391227 0.000296322 0.000885706 -0.000522970 -0.000720547 0.002813297 0.002882536 -0.001213279 0.001589319 -0.004355140 -0.001805992 -0.000256757 0.000023775 0.001526881 -0.002551121 0.001161999 0.001972902 -0.000860640 0.000956499 -0.001253348 -0.000188478 -0.002300336 0.000446266 -0.001777986 0.001521083 0.000809127 -0.002632630 -0.004839368 0.003061076 0.003162589 0.000168564 -0.004080644 0.000517277 0.000614307 0.006097249 0.004877756 0.008556056 -0.006316334 0.001451574 -0.008552789 -0.005890077 -0.000101922 0.002454348 0.003473182 -0.008640156 0.008640156 0.002740686 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.075651348035 -860.075651759890 -0.000000411856 -860.075651759336 0.000000000554 -860.075651765324 -0.000000005988 -860.075651765377 -0.000000000053 -860.075651765386 -0.000000000009 -860.075651765 6 8.572822304488e+02 -3.650727295403e+03 1.127829370976e+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) PT34797.100S Tue Apr 25 11:31:17 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 -0.795871 0.558559 0.503517 0.432321 -0.784386 0.451495 -0.830511 0.541311 0.341110 0.327910 -0.747803 0.323784 -0.644938 0.298302 0.381840 -0.690216 0.426479 0.310287 -0.631566 0.329602 0.304656 0.978414 -0.476510 -0.444947 -0.462840 -0.00000 -24.64624 -24.64382 -24.63906 -19.17255 -19.13649 -19.13464 -19.13397 -19.13239 -19.12598 -19.12132 -6.85559 -1.19764 -1.15540 -1.15167 -1.07729 -1.03175 -1.02600 -1.02080 -1.01354 -1.00967 -1.00351 -0.58024 -0.57327 -0.57127 -0.54864 -0.54228 -0.54130 -0.53778 -0.53371 -0.52385 -0.49907 -0.49381 -0.44297 -0.43814 -0.42638 -0.42022 -0.41433 -0.40719 -0.40421 -0.40109 -0.39006 -0.38697 -0.38219 -0.36944 -0.36160 -0.33956 -0.33663 -0.33211 -0.32950 -0.32686 -0.32143 -0.00573 0.01939 0.02559 0.02964 0.06186 0.06880 0.07342 0.09008 0.10096 0.11289 0.12526 0.12889 0.13792 0.14111 0.14321 0.14748 0.14925 0.16400 0.17003 0.17821 0.18072 0.18793 0.19237 0.19782 0.20939 0.21613 0.21902 0.22627 0.23200 0.23824 0.24354 0.25159 0.25326 0.25788 0.26756 0.26815 0.27363 0.28117 0.28571 0.29006 0.29178 0.30333 0.30748 0.31131 0.31296 0.31837 0.32586 0.33993 0.35019 0.35279 0.36853 0.37601 0.39038 0.40511 0.41802 0.42807 0.45787 0.47727 0.48520 0.49683 0.50256 0.51225 0.52034 0.52817 0.54158 0.54713 0.55279 0.56038 0.57524 0.58408 0.59902 0.60709 0.61116 0.62077 0.62693 0.65783 0.67414 0.69285 0.70563 0.77386 0.91855 0.94739 0.96288 0.96791 0.98115 0.98517 0.99387 1.00289 1.01204 1.01856 1.03159 1.04392 1.06363 1.07292 1.08125 1.09039 1.09677 1.10492 1.12169 1.12959 1.13347 1.14477 1.16567 1.19311 1.22192 1.25523 1.26120 1.26539 1.27968 1.30261 1.31322 1.33266 1.33929 1.34629 1.35251 1.36081 1.36831 1.37805 1.38504 1.39821 1.40649 1.41715 1.42072 1.44189 1.44772 1.46547 1.47293 1.48764 1.51018 1.51973 1.52145 1.55512 1.55925 1.57429 1.59283 1.59360 1.62953 1.63263 1.65657 1.67123 1.70158 1.70377 1.73490 1.74940 1.75570 1.80973 1.84362 1.85891 1.87392 1.99102 2.00402 2.01427 2.02079 2.04042 2.04454 2.06177 2.07892 2.14674 2.20601 2.22986 2.25055 2.26044 2.28656 2.32014 2.35068 2.37332 2.40213 2.42111 2.45828 2.48746 2.57880 2.60797 2.61696 2.63198 2.66925 2.70180 2.72051 2.74027 2.75028 2.76900 2.79177 2.82233 2.85173 2.88056 3.07258 3.09485 3.10297 3.11336 3.12367 3.13362 3.14167 3.15118 3.15401 3.16931 3.17757 3.20675 3.21914 3.27756 3.28660 3.30288 3.30967 3.31418 3.33177 3.35808 3.50419 3.52812 3.67453 3.69979 3.70739 3.72788 3.74195 3.78638 3.80399 3.80940 3.82217 3.83903 3.84688 3.84993 3.86739 3.87574 3.90723 3.91282 3.91801 3.92404 3.93456 3.95157 3.95768 3.96704 4.09315 4.22110 4.23152 4.36037 4.65294 4.66346 4.95982 4.99281 5.00535 5.03525 5.04129 5.05038 5.13727 5.28875 5.36664 5.38693 5.39846 5.45288 5.47341 5.55260 5.63357 5.64714 5.65400 5.66817 5.71276 5.75410 5.76040 6.30545 6.31839 6.36544 6.40974 6.41621 6.45924 6.51484 6.62347 6.66126 14.54710 49.86217 49.88308 49.91192 49.92330 49.93469 49.94156 49.95955 66.83633 66.84532 66.85710 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 -0.734572 0.522856 0.503829 0.412868 -0.770314 0.431930 -0.814718 0.545286 0.346937 0.336497 -0.739352 0.328006 -0.649624 0.295478 0.362223 -0.686847 0.414018 0.309524 -0.663153 0.324277 0.312998 0.984758 -0.483115 -0.442553 -0.447236 -0.00000 1.91605070e+00 3.19188019e-01 8.61550714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8701 0.8113 2.1898 5.4011 -86.6695 -53.2916 -68.7813 6.7552 -4.8366 -2.8674 -17.0887 16.2892 0.7995 6.7552 -4.8366 -2.8674 34.3925 -7.1184 25.3673 27.8637 27.5935 4.5639 -20.6444 -2.2785 -28.0472 25.7902 -1613.3472 -999.4906 -611.7327 92.1425 -35.5134 61.4304 -25.6102 -8.4011 28.4499 -324.4980 -368.8579 -224.2935 -19.6648 -29.5181 -13.0169 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0756518 3.492E-9 1.604E-5 -5.4328999,-1.9357837,7.3686836,-9.4831645,-7.6422043,2.1918957 C01 [X(B1F3H14O7)] 1.6328859 1.3213237 -0.3212293 0.000018142 0.000008994 0.000023695 0.000005534 -0.000012128 -0.000001599 0.000009585 -0.000009933 0.000004606 0.000006000 -0.000005050 0.000000203 -0.000006621 0.000019093 0.000018873 -0.000022584 0.000001308 -0.000018441 -0.000005808 0.000046515 0.000037831 -0.000004464 -0.000018352 0.000003265 0.000004628 -0.000008367 -0.000002977 0.000001863 0.000000705 0.000005887 -0.000002149 -0.000033178 0.000029996 0.000014480 -0.000013155 -0.000023117 0.000010107 -0.000020836 -0.000028670 -0.000028175 -0.000010751 -0.000010016 0.000001782 0.000002858 0.000001871 0.000030963 -0.000012449 -0.000000532 -0.000011525 0.000011945 0.000014603 0.000001670 0.000009822 0.000003811 0.000008044 -0.000008813 -0.000004442 -0.000014782 0.000026972 0.000007223 -0.000016034 0.000025753 -0.000020075 0.000000739 -0.000029891 -0.000031350 -0.000005694 -0.000002253 -0.000008829 0.000000738 0.000008670 0.000002225 0.000003559 0.000022520 -0.000004042 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:.1931,1.9324,1.4759;.9096,1.4203,2.0048;.5547,2.0909,.5292;2.0531,-.1736,2.0866;2.35,-.0345,-1.5306;1.6926,-.5322,-2.073;-1.8682,.4221,1.2846;-.6332,1.3331,1.398;3.1719,-.0252,-2.037;-2.6535,.9789,1.2157;2.0213,.6182,2.6845;1.733,.2881,3.5454;1.9366,-1.3767,.8736;.9746,-1.4906,.7971;2.1879,-.9243,.0409;1.1288,2.3184,-.8792;1.5904,1.4918,-1.1595;.3969,2.426,-1.5009;.2903,-1.324,-2.7695;-.3895,-.9821,-2.1613;.3358,-2.2711,-2.5869;-1.8314,-.5821,.2427;-.8713,-1.5693,.6048;-3.0857,-1.1975,.0555;-1.4208,-.0216,-1.0142; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF27 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:.1931,1.9324,1.4759;.9096,1.4203,2.0048;.5547,2.0909,.5292;2.0531,-.1736,2.0866;2.35,-.0345,-1.5306;1.6926,-.5322,-2.073;-1.8682,.4221,1.2846;-.6332,1.3331,1.398;3.1719,-.0252,-2.037;-2.6535,.9789,1.2157;2.0213,.6182,2.6845;1.733,.2881,3.5454;1.9366,-1.3767,.8736;.9746,-1.4906,.7971;2.1879,-.9243,.0409;1.1288,2.3184,-.8792;1.5904,1.4918,-1.1595;.3969,2.426,-1.5009;.2903,-1.324,-2.7695;-.3895,-.9821,-2.1613;.3358,-2.2711,-2.5869;-1.8314,-.5821,.2427;-.8713,-1.5693,.6048;-3.0857,-1.1975,.0555;-1.4208,-.0216,-1.0142; Optimization 7H2O-BF3/ CONF27 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/CONF27/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 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 15 17 19 8 10 22 12 14 15 17 18 20 21 23 24 25 1.0273 1.0257 1.0237 1.5301 1.5379 0.9927 1.7125 0.9869 0.9654 1.8132 1.7448 1.7546 1.5388 0.9652 1.4475 0.966 0.9717 0.9804 0.9874 0.9663 0.9741 0.9657 1.4238 1.4097 1.4362 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 4 4 14 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 107.8376 108.0817 107.7436 106.4777 99.746 105.5489 122.3726 118.2806 101.8905 108.4688 116.3198 111.684 100.0129 110.9877 105.8813 101.8526 105.0708 103.9447 108.0963 108.8414 105.3446 98.716 109.262 105.0209 108.3667 112.0811 111.4955 109.3357 107.4751 107.9698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 5 1 5 5 1 1 11 5 1 5 5 2 3 4 6 8 15 17 2 3 4 6 8 15 17 11 16 13 19 7 13 16 11 16 13 19 7 13 16 5 13 3 7 5 1 2 5 13 3 7 5 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.3835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1742 170.0574 167.9797 179.7837 174.0294 175.3339 179.8396 181.0255 180.9858 179.9182 179.5458 172.2462 181.8011 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 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 6 6 9 9 15 15 9 9 15 15 17 17 2 2 12 12 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 4 14 4 14 4 14 3 18 3 18 3 18 20 21 20 21 20 21 14 15 14 15 23 24 25 23 24 25 151.6704 -81.3699 -92.1615 34.7982 -59.5794 -170.7987 55.4152 -55.8041 41.0169 155.0448 -75.2764 38.7515 -142.0478 -37.4444 101.2921 -154.1045 -34.7012 69.9023 96.8449 -18.4058 -143.2234 101.5259 -6.3492 -121.6 -167.0356 85.209 63.7801 -43.9753 -39.3929 -147.1483 -44.2503 62.6095 69.6436 176.5034 70.1274 -169.1303 -47.9598 -164.6306 -43.8883 77.2822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00123 0.00172 0.00201 0.00230 0.00275 0.00374 0.00422 0.00522 0.00601 0.00650 0.00877 0.00972 0.01012 0.01086 0.01212 0.01329 0.01401 0.01414 0.01571 0.01602 0.01718 0.01805 0.01837 0.02000 0.02222 0.02372 0.02626 0.02665 0.02997 0.03072 0.03399 0.03665 0.03849 0.04042 0.04931 0.05732 0.06201 0.06489 0.06871 0.07040 0.07747 0.08046 0.08256 0.09600 0.15790 0.16476 0.18889 0.22371 0.26895 0.28049 0.32537 0.34405 0.35562 0.36476 0.38250 0.42247 0.43832 0.45252 0.45817 0.48029 0.49186 0.49854 0.52356 0.52439 0.52533 0.52651 0.52722 1.62242 Angle between quadratic step and forces= 77.63 degrees. 1 2 0.00080028 0.00000086 0.00000059 0.00000024 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 A44 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 D38 D39 D40 1.94127 1.93824 1.93450 2.89152 2.90621 1.87589 3.23619 1.86504 1.82436 3.42641 3.29714 3.31567 2.90793 1.82396 2.73544 1.82557 1.83633 1.85272 1.86598 1.82601 1.84077 1.82482 2.69068 2.66387 2.71404 1.88212 1.88638 1.88048 1.85839 1.74090 1.84218 2.13580 2.06439 1.77833 1.89314 2.03016 1.94925 1.74555 1.93710 1.84798 1.77766 1.83383 1.81418 1.88664 1.89964 1.83861 1.72292 1.90698 1.83296 1.89136 1.95619 1.94596 1.90827 1.87579 1.88443 3.06102 3.12718 2.96806 2.93180 3.13782 3.03739 3.06015 3.13879 3.15949 3.15880 3.14017 3.13367 3.00626 3.17303 2.64715 -1.42017 -1.60852 0.60734 -1.03986 -2.98100 0.96718 -0.97396 0.71588 2.70604 -1.31382 0.67634 -2.47920 -0.65353 1.76788 -2.68963 -0.60565 1.22002 1.69026 -0.32124 -2.49972 1.77196 -0.11082 -2.12232 -2.91532 1.48718 1.11317 -0.76751 -0.68754 -2.56822 -0.77231 1.09274 1.21551 3.08057 1.22395 -2.95188 -0.83706 -2.87335 -0.76600 1.34883 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00005 -0.00003 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00002 0.00012 0.00034 0.00029 -0.00006 0.00076 0.00008 0.00002 -0.00085 -0.00041 -0.00057 -0.00025 -0.00000 0.00022 -0.00005 0.00003 0.00005 -0.00005 0.00001 0.00004 -0.00003 -0.00006 -0.00006 0.00002 0.00001 0.00004 0.00012 -0.00003 0.00014 -0.00003 -0.00235 0.00111 0.00120 0.00028 -0.00035 -0.00009 0.00016 0.00004 0.00001 -0.00009 -0.00112 -0.00007 -0.00061 0.00023 0.00003 -0.00029 0.00095 0.00006 0.00005 -0.00001 -0.00014 -0.00004 0.00007 0.00008 0.00031 -0.00003 -0.00016 0.00010 0.00014 0.00046 -0.00046 -0.00004 0.00035 -0.00008 -0.00035 -0.00004 -0.00008 -0.00009 0.00020 0.00006 0.00033 0.00019 -0.00059 -0.00073 -0.00034 -0.00048 0.00030 0.00020 0.00017 0.00007 -0.00015 -0.00043 0.00108 0.00080 0.00010 -0.00017 0.00020 0.00022 0.00098 0.00100 -0.00031 -0.00029 -0.00219 -0.00235 0.00040 0.00024 -0.00091 -0.00108 0.00003 -0.00037 0.00013 -0.00027 0.00005 0.00003 0.00002 0.00006 0.00004 0.00003 -0.00007 -0.00002 0.00012 0.00034 0.00029 -0.00006 0.00076 0.00008 0.00002 -0.00085 -0.00041 -0.00057 -0.00025 -0.00000 0.00022 -0.00005 0.00003 0.00005 -0.00005 0.00001 0.00004 -0.00003 -0.00006 -0.00006 0.00002 0.00001 0.00004 0.00012 -0.00003 0.00014 -0.00003 -0.00235 0.00111 0.00120 0.00028 -0.00035 -0.00009 0.00016 0.00004 0.00001 -0.00009 -0.00112 -0.00007 -0.00061 0.00023 0.00003 -0.00029 0.00095 0.00006 0.00005 -0.00001 -0.00014 -0.00004 0.00007 0.00008 0.00031 -0.00003 -0.00016 0.00010 0.00014 0.00047 -0.00046 -0.00004 0.00035 -0.00008 -0.00035 -0.00004 -0.00008 -0.00009 0.00020 0.00006 0.00033 0.00019 -0.00059 -0.00073 -0.00034 -0.00048 0.00030 0.00020 0.00017 0.00007 -0.00015 -0.00043 0.00108 0.00080 0.00010 -0.00017 0.00020 0.00022 0.00098 0.00100 -0.00031 -0.00029 -0.00219 -0.00235 0.00041 0.00024 -0.00091 -0.00108 0.00003 -0.00037 0.00013 -0.00027 0.00005 0.00003 0.00002 0.00006 0.00004 0.00003 1.94120 1.93822 1.93463 2.89186 2.90650 1.87583 3.23695 1.86512 1.82438 3.42556 3.29673 3.31511 2.90767 1.82396 2.73567 1.82551 1.83636 1.85277 1.86593 1.82603 1.84081 1.82479 2.69062 2.66381 2.71406 1.88213 1.88642 1.88060 1.85835 1.74104 1.84215 2.13346 2.06549 1.77953 1.89341 2.02982 1.94916 1.74572 1.93714 1.84799 1.77757 1.83271 1.81411 1.88602 1.89987 1.83864 1.72263 1.90793 1.83302 1.89140 1.95617 1.94582 1.90823 1.87587 1.88450 3.06133 3.12715 2.96791 2.93190 3.13795 3.03785 3.05970 3.13875 3.15984 3.15872 3.13981 3.13363 3.00619 3.17294 2.64735 -1.42011 -1.60819 0.60754 -1.04044 -2.98173 0.96684 -0.97444 0.71618 2.70624 -1.31365 0.67641 -2.47935 -0.65396 1.76896 -2.68883 -0.60555 1.21985 1.69046 -0.32102 -2.49874 1.77296 -0.11113 -2.12261 -2.91751 1.48482 1.11358 -0.76728 -0.68845 -2.56930 -0.77229 1.09237 1.21564 3.08030 1.22401 -2.95185 -0.83704 -2.87328 -0.76595 1.34886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.004062 0.000800 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.841478e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 805.5542145079 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) -0.0252810944 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.027273 0.000000 1.025672 1.659156 0.000000 2.875374 1.963389 3.130262 0.000000 4.190458 4.085380 3.461695 3.632096 0.000000 4.573568 4.588461 3.866151 4.190633 0.986938 0.000000 2.562481 3.038275 3.037335 4.046569 5.091847 4.986342 0.000000 1.023695 1.660129 1.655274 3.156058 4.398475 4.575673 1.538808 0.000000 5.004579 4.852170 4.232398 4.275290 0.965412 1.564154 6.052718 5.303108 0.000000 3.013348 3.676091 3.464154 4.923385 5.796966 5.655830 0.965198 2.059262 6.747162 0.000000 2.555405 1.530129 2.994126 0.992679 4.278000 4.905660 4.138407 3.035235 4.902071 4.913461 0.000000 3.059051 2.081686 3.706149 1.563170 5.123524 5.678107 4.254134 3.361891 5.773338 5.014655 0.966048 0.000000 3.788502 3.187145 3.748650 1.712518 2.784348 3.074912 4.228598 3.771219 3.438591 5.170651 2.695655 3.154624 0.000000 3.576017 3.152131 3.615872 2.135558 3.070866 3.109928 3.460803 3.304402 3.873962 4.408723 3.017440 3.360327 0.971744 0.000000 3.768201 3.314887 3.463708 2.183359 1.813180 2.206247 4.451015 3.859593 2.468627 5.333134 3.065304 3.736115 0.980419 1.537754 0.000000 2.563410 3.028541 1.537900 3.982575 2.729835 3.141537 4.154493 3.043204 3.317757 4.526479 4.048125 4.905550 4.168817 4.164400 3.533242 0.000000 3.015296 3.237501 2.069674 3.677657 1.744770 2.222939 4.368029 3.392709 2.360586 4.890390 3.965504 4.858528 3.532936 3.619666 2.763242 0.987435 0.000000 3.024318 3.682935 2.063657 4.729831 3.141558 3.279795 4.111571 3.264820 3.741169 4.333493 4.839857 5.640985 4.740179 4.577527 4.099907 0.966285 1.553613 0.000000 5.351285 5.541491 4.755242 5.292719 2.727632 1.754579 4.913555 5.027972 3.244547 5.463584 6.042714 6.675136 3.998101 3.635441 3.414472 4.188467 3.494387 3.960137 0.000000 4.697059 4.981484 4.192027 4.966384 2.966553 2.131994 4.004030 4.252976 3.689786 4.513899 5.643988 6.219672 3.844059 3.297174 3.390538 3.852541 3.323162 3.559376 0.974094 0.000000 5.847751 5.919439 5.365179 5.402882 3.189869 2.264709 5.205732 5.459758 3.659230 5.827417 6.243175 6.790203 3.916304 3.531141 3.485590 4.960756 4.215561 4.821397 0.965655 1.539130 0.000000 3.455739 3.824642 3.594491 4.319335 4.574817 4.217120 1.447535 2.537427 5.526347 2.014802 4.716653 4.936597 3.902214 3.001028 4.038911 4.293582 4.239853 4.129697 3.758343 2.831671 3.944163 0.000000 3.762108 3.750932 3.928833 3.563190 4.158403 3.849657 2.328427 3.018245 5.070564 3.169059 4.180663 4.345064 2.827312 1.857553 3.176912 4.617027 4.306150 4.690875 3.576987 2.868454 3.483755 1.423846 0.000000 4.750258 5.159070 4.928560 5.619811 5.780618 5.273121 2.369946 3.771166 6.701544 2.503993 6.024220 6.132473 5.091686 4.137881 5.280734 5.567580 5.529470 5.261271 4.403795 3.497145 4.454380 1.409659 2.311625 0.000000 3.552946 4.077287 3.278302 4.659014 3.805987 3.327909 2.383619 2.876524 4.705177 2.737400 5.092934 5.552677 4.083120 3.343092 3.866591 3.463294 3.373244 3.087335 2.775708 1.817047 3.258690 1.436209 2.306120 2.301967 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:1.0479,-1.8501,1.1682;1.6181,-1.9807,.3238;1.2902,-.9395,1.5733;2.1435,-1.2523,-1.4221;1.9044,2.0817,-.001;1.0405,2.5549,-.0619;-1.4095,-1.7581,.4475;.0647,-1.814,.8852;2.5904,2.7608,-.0174;-1.9568,-2.0793,1.1748;2.4785,-2.0524,-.9395;2.2318,-2.8117,-1.4834;1.4344,.1971,-1.996;.4923,.0443,-1.8135;1.6931,.8827,-1.3447;1.6813,.4276,2.1591;1.7819,1.0644,1.4112;.9437,.7646,2.6844;-.6384,3.0603,-.1279;-1.0564,2.2171,.1234;-.8928,3.2011,-1.0488;-1.8817,-.4857,-.0558;-1.2746,-.2508,-1.3221;-3.2839,-.4596,-.1983;-1.5042,.5958,.8106; 0.7102975 0.5681574 0.4578995 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= 1.27D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075651765388 -860.075651765 1 8.572822355830e+02 -3.650727306306e+03 1.127829376746e+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= 3.47D+01 1.10D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.73D+00 1.59D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.23D-02 1.94D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.17D-04 9.43D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.13D-07 4.16D-05. 51 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.61D-10 1.16D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.30D-13 3.62D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.86D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.016 0.448 94.695 -1.350 0.060 91.569 89.513 1.116 88.483 -1.462 0.031 86.610 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4240.300S Tue Apr 25 11:40:11 2023 -24.64624 -24.64382 -24.63906 -19.17255 -19.13649 -19.13464 -19.13397 -19.13239 -19.12597 -19.12132 -6.85559 -1.19764 -1.15540 -1.15167 -1.07729 -1.03175 -1.02600 -1.02080 -1.01354 -1.00967 -1.00351 -0.58024 -0.57327 -0.57127 -0.54864 -0.54228 -0.54130 -0.53778 -0.53371 -0.52385 -0.49907 -0.49381 -0.44297 -0.43814 -0.42638 -0.42022 -0.41433 -0.40719 -0.40421 -0.40109 -0.39006 -0.38697 -0.38219 -0.36944 -0.36160 -0.33956 -0.33663 -0.33211 -0.32950 -0.32686 -0.32143 -0.00573 0.01939 0.02559 0.02964 0.06186 0.06880 0.07342 0.09008 0.10096 0.11289 0.12526 0.12889 0.13792 0.14111 0.14321 0.14748 0.14925 0.16400 0.17003 0.17821 0.18072 0.18793 0.19237 0.19782 0.20939 0.21613 0.21902 0.22627 0.23200 0.23824 0.24354 0.25159 0.25326 0.25788 0.26756 0.26815 0.27363 0.28117 0.28571 0.29006 0.29178 0.30333 0.30748 0.31131 0.31296 0.31837 0.32586 0.33993 0.35019 0.35279 0.36853 0.37601 0.39038 0.40511 0.41802 0.42807 0.45787 0.47727 0.48520 0.49683 0.50256 0.51225 0.52034 0.52817 0.54158 0.54713 0.55279 0.56038 0.57524 0.58408 0.59902 0.60709 0.61116 0.62077 0.62693 0.65783 0.67414 0.69285 0.70563 0.77386 0.91855 0.94739 0.96288 0.96791 0.98115 0.98517 0.99387 1.00289 1.01204 1.01856 1.03159 1.04392 1.06363 1.07292 1.08125 1.09039 1.09677 1.10492 1.12169 1.12959 1.13347 1.14477 1.16567 1.19311 1.22192 1.25523 1.26120 1.26539 1.27968 1.30261 1.31322 1.33266 1.33929 1.34629 1.35251 1.36081 1.36831 1.37805 1.38504 1.39821 1.40649 1.41715 1.42072 1.44189 1.44772 1.46547 1.47293 1.48764 1.51018 1.51973 1.52145 1.55512 1.55925 1.57429 1.59283 1.59360 1.62953 1.63263 1.65657 1.67123 1.70158 1.70377 1.73490 1.74940 1.75570 1.80973 1.84362 1.85891 1.87392 1.99102 2.00402 2.01427 2.02079 2.04042 2.04454 2.06177 2.07892 2.14674 2.20601 2.22986 2.25055 2.26044 2.28656 2.32014 2.35068 2.37332 2.40213 2.42111 2.45828 2.48746 2.57880 2.60797 2.61696 2.63198 2.66925 2.70180 2.72051 2.74027 2.75028 2.76900 2.79177 2.82233 2.85173 2.88056 3.07258 3.09485 3.10297 3.11336 3.12367 3.13362 3.14167 3.15118 3.15401 3.16931 3.17757 3.20675 3.21914 3.27756 3.28660 3.30288 3.30967 3.31418 3.33177 3.35808 3.50419 3.52812 3.67453 3.69979 3.70739 3.72788 3.74195 3.78638 3.80399 3.80940 3.82217 3.83903 3.84688 3.84993 3.86739 3.87574 3.90723 3.91282 3.91801 3.92404 3.93456 3.95157 3.95768 3.96704 4.09315 4.22110 4.23152 4.36037 4.65294 4.66346 4.95982 4.99281 5.00535 5.03525 5.04129 5.05038 5.13727 5.28875 5.36664 5.38693 5.39846 5.45288 5.47341 5.55260 5.63357 5.64714 5.65400 5.66817 5.71276 5.75410 5.76040 6.30545 6.31839 6.36544 6.40974 6.41621 6.45924 6.51484 6.62347 6.66126 14.54710 49.86217 49.88308 49.91192 49.92330 49.93469 49.94156 49.95955 66.83633 66.84532 66.85710 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 -0.734572 0.522856 0.503829 0.412868 -0.770314 0.431930 -0.814718 0.545286 0.346937 0.336497 -0.739352 0.328006 -0.649625 0.295478 0.362223 -0.686847 0.414018 0.309524 -0.663153 0.324277 0.312998 0.984757 -0.483115 -0.442553 -0.447236 -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 0.837398 0.008554 -0.478221 0.001522 0.008076 0.036695 -0.025879 0.984757 -0.483115 -0.442553 -0.447236 -0.00000 1.91605069e+00 3.19188057e-01 8.61550929e-01 9.50156300e+01 4.48330243e-01 9.46953687e+01 -1.35037835e+00 5.98678855e-02 9.15690339e+01 -12.2371 -0.0009 -0.0006 0.0002 5.2340 13.1528 35.2508 39.6817 47.9572 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 35.1284 39.0531 47.7784 52.1591 60.9606 65.2590 74.5171 79.7829 116.4528 143.8917 160.0809 191.4894 200.7703 234.2175 241.0322 248.5258 273.0666 282.3117 297.1421 308.5124 337.2656 348.7318 358.4229 369.3451 394.4564 406.6960 421.5725 457.7244 481.7763 493.9979 504.4486 512.5295 534.2988 556.1576 597.7235 687.8522 737.6901 743.7495 798.5452 820.1207 860.8597 883.6065 917.3643 969.6275 1022.8507 1030.0036 1134.4696 1338.8494 1595.1795 1612.7314 1626.4735 1636.1904 1651.7440 1702.6659 1755.3648 2530.6976 2585.6480 2778.5614 3239.2173 3323.2667 3375.1853 3504.3197 3643.5541 3696.6929 3816.2378 3818.7377 3825.4619 3827.0203 3828.2641 8.6084 5.6272 7.2510 7.3220 7.1867 7.4183 5.4949 5.1939 6.5935 7.2432 5.8093 3.1271 4.8128 5.7655 4.7913 4.0889 1.3445 1.3151 4.4524 4.5415 3.4279 1.7703 1.6375 1.1719 1.1537 1.6410 1.0604 1.1067 1.9937 1.9643 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-0.000022576 0.000001314 -0.000018437 -0.000005810 0.000046529 0.000037834 -0.000004499 -0.000018385 0.000003259 0.000004619 -0.000008368 -0.000002970 0.000001874 0.000000694 0.000005885 -0.000002151 -0.000033174 0.000029985 0.000014477 -0.000013157 -0.000023113 0.000010133 -0.000020866 -0.000028638 -0.000028209 -0.000010747 -0.000010015 0.000001791 0.000002886 0.000001833 0.000030960 -0.000012444 -0.000000521 -0.000011522 0.000011936 0.000014603 0.000001666 0.000009823 0.000003810 0.000008038 -0.000008819 -0.000004438 -0.000014776 0.000026967 0.000007219 -0.000016036 0.000025761 -0.000020078 0.000000734 -0.000029834 -0.000031340 -0.000005660 -0.000002288 -0.000008819 0.000000703 0.000008649 0.000002219 0.000003565 0.000022525 -0.000004056 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:.1931,1.9324,1.4759;.9096,1.4203,2.0048;.5547,2.0909,.5292;2.0531,-.1736,2.0866;2.35,-.0345,-1.5306;1.6926,-.5322,-2.073;-1.8682,.4221,1.2846;-.6332,1.3331,1.398;3.1719,-.0252,-2.037;-2.6535,.9789,1.2157;2.0213,.6182,2.6845;1.733,.2881,3.5454;1.9366,-1.3767,.8736;.9746,-1.4906,.7971;2.1879,-.9243,.0409;1.1288,2.3184,-.8792;1.5904,1.4918,-1.1595;.3969,2.426,-1.5009;.2903,-1.324,-2.7695;-.3895,-.9821,-2.1613;.3358,-2.2711,-2.5869;-1.8314,-.5821,.2427;-.8713,-1.5693,.6048;-3.0857,-1.1975,.0555;-1.4208,-.0216,-1.0142; 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:.1931,1.9324,1.4759;.9096,1.4203,2.0048;.5547,2.0909,.5292;2.0531,-.1736,2.0866;2.35,-.0345,-1.5306;1.6926,-.5322,-2.073;-1.8682,.4221,1.2846;-.6332,1.3331,1.398;3.1719,-.0252,-2.037;-2.6535,.9789,1.2157;2.0213,.6182,2.6845;1.733,.2881,3.5454;1.9366,-1.3767,.8736;.9746,-1.4906,.7971;2.1879,-.9243,.0409;1.1288,2.3184,-.8792;1.5904,1.4918,-1.1595;.3969,2.426,-1.5009;.2903,-1.324,-2.7695;-.3895,-.9821,-2.1613;.3358,-2.2711,-2.5869;-1.8314,-.5821,.2427;-.8713,-1.5693,.6048;-3.0857,-1.1975,.0555;-1.4208,-.0216,-1.0142; 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/ CONF27 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 51 805.5542145079 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) -0.0252810944 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027273 0.000000 1.025672 1.659156 0.000000 2.875374 1.963389 3.130262 0.000000 4.190458 4.085380 3.461695 3.632096 0.000000 4.573568 4.588461 3.866151 4.190633 0.986938 0.000000 2.562481 3.038275 3.037335 4.046569 5.091847 4.986342 0.000000 1.023695 1.660129 1.655274 3.156058 4.398475 4.575673 1.538808 0.000000 5.004579 4.852170 4.232398 4.275290 0.965412 1.564154 6.052718 5.303108 0.000000 3.013348 3.676091 3.464154 4.923385 5.796966 5.655830 0.965198 2.059262 6.747162 0.000000 2.555405 1.530129 2.994126 0.992679 4.278000 4.905660 4.138407 3.035235 4.902071 4.913461 0.000000 3.059051 2.081686 3.706149 1.563170 5.123524 5.678107 4.254134 3.361891 5.773338 5.014655 0.966048 0.000000 3.788502 3.187145 3.748650 1.712518 2.784348 3.074912 4.228598 3.771219 3.438591 5.170651 2.695655 3.154624 0.000000 3.576017 3.152131 3.615872 2.135558 3.070866 3.109928 3.460803 3.304402 3.873962 4.408723 3.017440 3.360327 0.971744 0.000000 3.768201 3.314887 3.463708 2.183359 1.813180 2.206247 4.451015 3.859593 2.468627 5.333134 3.065304 3.736115 0.980419 1.537754 0.000000 2.563410 3.028541 1.537900 3.982575 2.729835 3.141537 4.154493 3.043204 3.317757 4.526479 4.048125 4.905550 4.168817 4.164400 3.533242 0.000000 3.015296 3.237501 2.069674 3.677657 1.744770 2.222939 4.368029 3.392709 2.360586 4.890390 3.965504 4.858528 3.532936 3.619666 2.763242 0.987435 0.000000 3.024318 3.682935 2.063657 4.729831 3.141558 3.279795 4.111571 3.264820 3.741169 4.333493 4.839857 5.640985 4.740179 4.577527 4.099907 0.966285 1.553613 0.000000 5.351285 5.541491 4.755242 5.292719 2.727632 1.754579 4.913555 5.027972 3.244547 5.463584 6.042714 6.675136 3.998101 3.635441 3.414472 4.188467 3.494387 3.960137 0.000000 4.697059 4.981484 4.192027 4.966384 2.966553 2.131994 4.004030 4.252976 3.689786 4.513899 5.643988 6.219672 3.844059 3.297174 3.390538 3.852541 3.323162 3.559376 0.974094 0.000000 5.847751 5.919439 5.365179 5.402882 3.189869 2.264709 5.205732 5.459758 3.659230 5.827417 6.243175 6.790203 3.916304 3.531141 3.485590 4.960756 4.215561 4.821397 0.965655 1.539130 0.000000 3.455739 3.824642 3.594491 4.319335 4.574817 4.217120 1.447535 2.537427 5.526347 2.014802 4.716653 4.936597 3.902214 3.001028 4.038911 4.293582 4.239853 4.129697 3.758343 2.831671 3.944163 0.000000 3.762108 3.750932 3.928833 3.563190 4.158403 3.849657 2.328427 3.018245 5.070564 3.169059 4.180663 4.345064 2.827312 1.857553 3.176912 4.617027 4.306150 4.690875 3.576987 2.868454 3.483755 1.423846 0.000000 4.750258 5.159070 4.928560 5.619811 5.780618 5.273121 2.369946 3.771166 6.701544 2.503993 6.024220 6.132473 5.091686 4.137881 5.280734 5.567580 5.529470 5.261271 4.403795 3.497145 4.454380 1.409659 2.311625 0.000000 3.552946 4.077287 3.278302 4.659014 3.805987 3.327909 2.383619 2.876524 4.705177 2.737400 5.092934 5.552677 4.083120 3.343092 3.866591 3.463294 3.373244 3.087335 2.775708 1.817047 3.258690 1.436209 2.306120 2.301967 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:1.0479,-1.8501,1.1682;1.6181,-1.9807,.3238;1.2902,-.9395,1.5733;2.1435,-1.2523,-1.4221;1.9044,2.0817,-.001;1.0405,2.5549,-.0619;-1.4095,-1.7581,.4475;.0647,-1.814,.8852;2.5904,2.7608,-.0174;-1.9568,-2.0793,1.1748;2.4785,-2.0524,-.9395;2.2318,-2.8117,-1.4834;1.4344,.1971,-1.996;.4923,.0443,-1.8135;1.6931,.8827,-1.3447;1.6813,.4276,2.1591;1.7819,1.0644,1.4112;.9437,.7646,2.6844;-.6384,3.0603,-.1279;-1.0564,2.2171,.1234;-.8928,3.2011,-1.0488;-1.8817,-.4857,-.0558;-1.2746,-.2508,-1.3221;-3.2839,-.4596,-.1983;-1.5042,.5958,.8106; 0.7102975 0.5681574 0.4578995 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= 1.27D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075651765378 -860.075651765 1 8.572822287841e+02 -3.650727304702e+03 1.127829381940e+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. PT73.100S Tue Apr 25 11:40:21 2023 -24.64624 -24.64382 -24.63906 -19.17255 -19.13649 -19.13464 -19.13397 -19.13239 -19.12598 -19.12132 -6.85559 -1.19764 -1.15540 -1.15167 -1.07729 -1.03175 -1.02600 -1.02080 -1.01354 -1.00967 -1.00351 -0.58024 -0.57327 -0.57127 -0.54864 -0.54228 -0.54130 -0.53778 -0.53371 -0.52385 -0.49907 -0.49381 -0.44297 -0.43814 -0.42638 -0.42022 -0.41433 -0.40719 -0.40421 -0.40109 -0.39006 -0.38697 -0.38219 -0.36944 -0.36160 -0.33956 -0.33663 -0.33211 -0.32950 -0.32686 -0.32143 -0.00573 0.01939 0.02559 0.02964 0.06186 0.06880 0.07342 0.09008 0.10096 0.11289 0.12526 0.12889 0.13792 0.14111 0.14321 0.14748 0.14925 0.16400 0.17003 0.17821 0.18072 0.18793 0.19237 0.19782 0.20939 0.21613 0.21902 0.22627 0.23200 0.23824 0.24354 0.25159 0.25326 0.25788 0.26756 0.26815 0.27363 0.28117 0.28571 0.29006 0.29178 0.30333 0.30748 0.31131 0.31296 0.31837 0.32586 0.33993 0.35019 0.35279 0.36853 0.37601 0.39038 0.40511 0.41802 0.42807 0.45787 0.47727 0.48520 0.49683 0.50256 0.51225 0.52034 0.52817 0.54158 0.54713 0.55279 0.56038 0.57524 0.58408 0.59902 0.60709 0.61116 0.62077 0.62693 0.65783 0.67414 0.69285 0.70564 0.77386 0.91855 0.94739 0.96288 0.96791 0.98115 0.98517 0.99387 1.00289 1.01204 1.01856 1.03159 1.04392 1.06363 1.07292 1.08125 1.09039 1.09677 1.10492 1.12169 1.12959 1.13347 1.14477 1.16567 1.19311 1.22192 1.25523 1.26120 1.26539 1.27968 1.30261 1.31322 1.33266 1.33929 1.34629 1.35251 1.36081 1.36831 1.37805 1.38504 1.39821 1.40649 1.41715 1.42072 1.44189 1.44772 1.46547 1.47293 1.48764 1.51018 1.51973 1.52145 1.55512 1.55925 1.57429 1.59283 1.59360 1.62953 1.63263 1.65657 1.67123 1.70158 1.70377 1.73490 1.74940 1.75570 1.80973 1.84362 1.85891 1.87392 1.99102 2.00402 2.01427 2.02079 2.04042 2.04454 2.06177 2.07892 2.14674 2.20601 2.22986 2.25055 2.26044 2.28656 2.32014 2.35068 2.37332 2.40213 2.42111 2.45828 2.48746 2.57880 2.60797 2.61696 2.63198 2.66925 2.70180 2.72051 2.74027 2.75028 2.76900 2.79177 2.82233 2.85173 2.88056 3.07258 3.09485 3.10297 3.11336 3.12367 3.13362 3.14167 3.15118 3.15401 3.16931 3.17757 3.20675 3.21914 3.27756 3.28660 3.30288 3.30967 3.31418 3.33177 3.35808 3.50419 3.52812 3.67453 3.69979 3.70739 3.72788 3.74195 3.78638 3.80399 3.80940 3.82217 3.83903 3.84688 3.84993 3.86739 3.87574 3.90723 3.91282 3.91801 3.92404 3.93456 3.95157 3.95768 3.96704 4.09315 4.22110 4.23152 4.36037 4.65294 4.66346 4.95982 4.99281 5.00535 5.03525 5.04129 5.05038 5.13727 5.28875 5.36664 5.38693 5.39846 5.45288 5.47341 5.55260 5.63357 5.64714 5.65400 5.66817 5.71276 5.75410 5.76040 6.30545 6.31839 6.36544 6.40974 6.41621 6.45924 6.51484 6.62347 6.66126 14.54710 49.86217 49.88308 49.91192 49.92330 49.93469 49.94156 49.95955 66.83633 66.84532 66.85710 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 -0.734572 0.522856 0.503829 0.412868 -0.770314 0.431930 -0.814718 0.545285 0.346937 0.336497 -0.739352 0.328006 -0.649624 0.295478 0.362223 -0.686847 0.414018 0.309524 -0.663154 0.324277 0.312998 0.984758 -0.483115 -0.442553 -0.447236 -0.00000 4.8701 0.8113 2.1898 5.4011 -86.6695 -53.2916 -68.7813 6.7552 -4.8366 -2.8674 -17.0887 16.2892 0.7995 6.7552 -4.8366 -2.8674 34.3925 -7.1184 25.3673 27.8637 27.5935 4.5639 -20.6444 -2.2785 -28.0472 25.7902 -1613.3472 -999.4906 -611.7327 92.1426 -35.5134 61.4304 -25.6103 -8.4011 28.4499 -324.4980 -368.8579 -224.2935 -19.6648 -29.5181 -13.0169 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0756518 RMSD=1.568e-09 Dipole=1.6328859,1.3213236,-0.3212293 Quadrupole=-5.4328997,-1.9357831,7.3686827,-9.4831647,-7.6422041,2.1918959 PG=C01 [X(B1F3H14O7)] 0 0.193115946 1.9323809789 1.4758882564 0 0.9096183289 1.4203327012 2.0047753581 0 0.5546856094 2.0908511212 0.5292323292 0 2.0531361981 -0.17358107 2.0866453052 0 2.3499972594 -0.0345122532 -1.5306261692 0 1.6926221662 -0.5322211897 -2.0730193118 0 -1.8681617992 0.4221314682 1.2846039842 0 -0.6331830404 1.3331202241 1.3979914147 0 3.1718956576 -0.0252403176 -2.0370026903 0 -2.653548606 0.9789315622 1.2156933307 0 2.0213470361 0.6182440631 2.6844872122 0 1.733033279 0.2880958773 3.5453741772 0 1.9365956633 -1.376732998 0.8735656428 0 0.9745739445 -1.4905541901 0.7971128729 0 2.1879010798 -0.9243388971 0.0408554956 0 1.1287903455 2.3184276588 -0.8792237972 0 1.5904151758 1.4917718716 -1.1595297986 0 0.3969117243 2.4259674486 -1.5009116529 0 0.2902508769 -1.3239813159 -2.7694522907 0 -0.3895059241 -0.9820555284 -2.1612769075 0 0.3357821573 -2.2711316886 -2.5869087786 0 -1.8314188767 -0.5821240127 0.2427409038 0 -0.8713168409 -1.5692769546 0.6047772791 0 -3.0857402784 -1.1975429032 0.0554565654 0 -1.4207698124 -0.0216425641 -1.014209645 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:.1931,1.9324,1.4759;.9096,1.4203,2.0048;.5547,2.0909,.5292;2.0531,-.1736,2.0866;2.35,-.0345,-1.5306;1.6926,-.5322,-2.073;-1.8682,.4221,1.2846;-.6332,1.3331,1.398;3.1719,-.0252,-2.037;-2.6535,.9789,1.2157;2.0213,.6182,2.6845;1.733,.2881,3.5454;1.9366,-1.3767,.8736;.9746,-1.4906,.7971;2.1879,-.9243,.0409;1.1288,2.3184,-.8792;1.5904,1.4918,-1.1595;.3969,2.426,-1.5009;.2903,-1.324,-2.7695;-.3895,-.9821,-2.1613;.3358,-2.2711,-2.5869;-1.8314,-.5821,.2427;-.8713,-1.5693,.6048;-3.0857,-1.1975,.0555;-1.4208,-.0216,-1.0142; 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/ CONF27 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 51 805.5542145079 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) -0.0252810944 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027273 0.000000 1.025672 1.659156 0.000000 2.875374 1.963389 3.130262 0.000000 4.190458 4.085380 3.461695 3.632096 0.000000 4.573568 4.588461 3.866151 4.190633 0.986938 0.000000 2.562481 3.038275 3.037335 4.046569 5.091847 4.986342 0.000000 1.023695 1.660129 1.655274 3.156058 4.398475 4.575673 1.538808 0.000000 5.004579 4.852170 4.232398 4.275290 0.965412 1.564154 6.052718 5.303108 0.000000 3.013348 3.676091 3.464154 4.923385 5.796966 5.655830 0.965198 2.059262 6.747162 0.000000 2.555405 1.530129 2.994126 0.992679 4.278000 4.905660 4.138407 3.035235 4.902071 4.913461 0.000000 3.059051 2.081686 3.706149 1.563170 5.123524 5.678107 4.254134 3.361891 5.773338 5.014655 0.966048 0.000000 3.788502 3.187145 3.748650 1.712518 2.784348 3.074912 4.228598 3.771219 3.438591 5.170651 2.695655 3.154624 0.000000 3.576017 3.152131 3.615872 2.135558 3.070866 3.109928 3.460803 3.304402 3.873962 4.408723 3.017440 3.360327 0.971744 0.000000 3.768201 3.314887 3.463708 2.183359 1.813180 2.206247 4.451015 3.859593 2.468627 5.333134 3.065304 3.736115 0.980419 1.537754 0.000000 2.563410 3.028541 1.537900 3.982575 2.729835 3.141537 4.154493 3.043204 3.317757 4.526479 4.048125 4.905550 4.168817 4.164400 3.533242 0.000000 3.015296 3.237501 2.069674 3.677657 1.744770 2.222939 4.368029 3.392709 2.360586 4.890390 3.965504 4.858528 3.532936 3.619666 2.763242 0.987435 0.000000 3.024318 3.682935 2.063657 4.729831 3.141558 3.279795 4.111571 3.264820 3.741169 4.333493 4.839857 5.640985 4.740179 4.577527 4.099907 0.966285 1.553613 0.000000 5.351285 5.541491 4.755242 5.292719 2.727632 1.754579 4.913555 5.027972 3.244547 5.463584 6.042714 6.675136 3.998101 3.635441 3.414472 4.188467 3.494387 3.960137 0.000000 4.697059 4.981484 4.192027 4.966384 2.966553 2.131994 4.004030 4.252976 3.689786 4.513899 5.643988 6.219672 3.844059 3.297174 3.390538 3.852541 3.323162 3.559376 0.974094 0.000000 5.847751 5.919439 5.365179 5.402882 3.189869 2.264709 5.205732 5.459758 3.659230 5.827417 6.243175 6.790203 3.916304 3.531141 3.485590 4.960756 4.215561 4.821397 0.965655 1.539130 0.000000 3.455739 3.824642 3.594491 4.319335 4.574817 4.217120 1.447535 2.537427 5.526347 2.014802 4.716653 4.936597 3.902214 3.001028 4.038911 4.293582 4.239853 4.129697 3.758343 2.831671 3.944163 0.000000 3.762108 3.750932 3.928833 3.563190 4.158403 3.849657 2.328427 3.018245 5.070564 3.169059 4.180663 4.345064 2.827312 1.857553 3.176912 4.617027 4.306150 4.690875 3.576987 2.868454 3.483755 1.423846 0.000000 4.750258 5.159070 4.928560 5.619811 5.780618 5.273121 2.369946 3.771166 6.701544 2.503993 6.024220 6.132473 5.091686 4.137881 5.280734 5.567580 5.529470 5.261271 4.403795 3.497145 4.454380 1.409659 2.311625 0.000000 3.552946 4.077287 3.278302 4.659014 3.805987 3.327909 2.383619 2.876524 4.705177 2.737400 5.092934 5.552677 4.083120 3.343092 3.866591 3.463294 3.373244 3.087335 2.775708 1.817047 3.258690 1.436209 2.306120 2.301967 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:1.0479,-1.8501,1.1682;1.6181,-1.9807,.3238;1.2902,-.9395,1.5733;2.1435,-1.2523,-1.4221;1.9044,2.0817,-.001;1.0405,2.5549,-.0619;-1.4095,-1.7581,.4475;.0647,-1.814,.8852;2.5904,2.7608,-.0174;-1.9568,-2.0793,1.1748;2.4785,-2.0524,-.9395;2.2318,-2.8117,-1.4834;1.4344,.1971,-1.996;.4923,.0443,-1.8135;1.6931,.8827,-1.3447;1.6813,.4276,2.1591;1.7819,1.0644,1.4112;.9437,.7646,2.6844;-.6384,3.0603,-.1279;-1.0564,2.2171,.1234;-.8928,3.2011,-1.0488;-1.8817,-.4857,-.0558;-1.2746,-.2508,-1.3221;-3.2839,-.4596,-.1983;-1.5042,.5958,.8106; 0.7102975 0.5681574 0.4578995 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= 1.27D-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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075651765378 -860.075651765 1 8.572822287841e+02 -3.650727304702e+03 1.127829381940e+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 7.7905 159.15 0.0207 0.000 50 52 0.10520 51 52 0.67059 51 53 0.10628 -859.789354742 2 Singlet-A 7.8518 157.91 0.0344 0.000 50 52 0.66453 50 53 -0.17179 3 Singlet-A 7.9267 156.41 0.0706 0.000 48 52 -0.14808 49 52 0.63729 49 53 0.19438 4 Singlet-A 8.0498 154.02 0.0256 0.000 48 52 0.64448 48 53 0.15329 49 52 0.15108 5 Singlet-A 8.1877 151.43 0.0887 0.000 46 52 0.15658 47 52 0.64979 6 Singlet-A 8.3043 149.30 0.0640 0.000 46 52 0.64004 46 54 0.16014 47 52 -0.14336 7 Singlet-A 8.6013 144.15 0.0058 0.000 50 52 0.18103 50 53 0.64094 51 53 0.13799 8 Singlet-A 8.6699 143.00 0.0014 0.000 50 53 -0.13110 51 52 -0.11084 51 53 0.67013 9 Singlet-A 8.7384 141.88 0.0240 0.000 51 52 -0.14057 51 54 0.58223 51 55 -0.32890 10 Singlet-A 8.7864 141.11 0.0268 0.000 45 52 0.15443 48 53 -0.12254 48 54 0.10013 49 52 -0.22271 49 53 0.56306 49 54 -0.20038 11 Singlet-A 8.8210 140.56 0.0317 0.000 45 52 0.65739 45 53 -0.13730 49 53 -0.12547 12 Singlet-A 8.8592 139.95 0.0045 0.000 50 54 0.65853 50 55 -0.17041 13 Singlet-A 8.8919 139.43 0.0125 0.000 48 52 -0.14367 48 53 0.37813 49 53 0.13487 49 54 0.13432 51 54 0.22724 51 55 0.43285 14 Singlet-A 8.9094 139.16 0.0076 0.000 48 52 -0.11317 48 53 0.42203 49 53 0.15120 51 54 -0.25909 51 55 -0.40033 15 Singlet-A 8.9613 138.36 0.0013 0.000 50 54 0.19192 50 55 0.64932 16 Singlet-A 9.0060 137.67 0.0120 0.000 44 52 0.13250 48 53 -0.21846 49 53 0.16087 49 54 0.56333 49 55 0.12448 17 Singlet-A 9.0280 137.33 0.0048 0.000 44 52 0.61060 46 54 -0.11571 47 53 -0.15187 48 53 0.10047 48 54 -0.17877 18 Singlet-A 9.0432 137.10 0.0135 0.000 44 52 0.21513 46 54 0.16951 46 55 -0.14940 47 54 -0.15907 48 53 0.11741 48 54 0.46554 49 53 -0.11901 49 55 -0.20102 50 55 0.10134 19 Singlet-A 9.0701 136.70 0.0047 0.000 44 52 0.17504 46 53 0.15142 47 52 -0.11249 47 53 0.60823 49 54 -0.10409 20 Singlet-A 9.1348 135.73 0.0222 0.000 46 52 0.11217 46 54 -0.25209 47 54 0.22374 47 55 -0.18368 48 54 0.36548 48 55 0.33859 49 55 0.18793 PT3376.300S Tue Apr 25 11:47:29 2023 -24.64624 -24.64382 -24.63906 -19.17255 -19.13649 -19.13464 -19.13397 -19.13239 -19.12598 -19.12132 -6.85559 -1.19764 -1.15540 -1.15167 -1.07729 -1.03175 -1.02600 -1.02080 -1.01354 -1.00967 -1.00351 -0.58024 -0.57327 -0.57127 -0.54864 -0.54228 -0.54130 -0.53778 -0.53371 -0.52385 -0.49907 -0.49381 -0.44297 -0.43814 -0.42638 -0.42022 -0.41433 -0.40719 -0.40421 -0.40109 -0.39006 -0.38697 -0.38219 -0.36944 -0.36160 -0.33956 -0.33663 -0.33211 -0.32950 -0.32686 -0.32143 -0.00573 0.01939 0.02559 0.02964 0.06186 0.06880 0.07342 0.09008 0.10096 0.11289 0.12526 0.12889 0.13792 0.14111 0.14321 0.14748 0.14925 0.16400 0.17003 0.17821 0.18072 0.18793 0.19237 0.19782 0.20939 0.21613 0.21902 0.22627 0.23200 0.23824 0.24354 0.25159 0.25326 0.25788 0.26756 0.26815 0.27363 0.28117 0.28571 0.29006 0.29178 0.30333 0.30748 0.31131 0.31296 0.31837 0.32586 0.33993 0.35019 0.35279 0.36853 0.37601 0.39038 0.40511 0.41802 0.42807 0.45787 0.47727 0.48520 0.49683 0.50256 0.51225 0.52034 0.52817 0.54158 0.54713 0.55279 0.56038 0.57524 0.58408 0.59902 0.60709 0.61116 0.62077 0.62693 0.65783 0.67414 0.69285 0.70564 0.77386 0.91855 0.94739 0.96288 0.96791 0.98115 0.98517 0.99387 1.00289 1.01204 1.01856 1.03159 1.04392 1.06363 1.07292 1.08125 1.09039 1.09677 1.10492 1.12169 1.12959 1.13347 1.14477 1.16567 1.19311 1.22192 1.25523 1.26120 1.26539 1.27968 1.30261 1.31322 1.33266 1.33929 1.34629 1.35251 1.36081 1.36831 1.37805 1.38504 1.39821 1.40649 1.41715 1.42072 1.44189 1.44772 1.46547 1.47293 1.48764 1.51018 1.51973 1.52145 1.55512 1.55925 1.57429 1.59283 1.59360 1.62953 1.63263 1.65657 1.67123 1.70158 1.70377 1.73490 1.74940 1.75570 1.80973 1.84362 1.85891 1.87392 1.99102 2.00402 2.01427 2.02079 2.04042 2.04454 2.06177 2.07892 2.14674 2.20601 2.22986 2.25055 2.26044 2.28656 2.32014 2.35068 2.37332 2.40213 2.42111 2.45828 2.48746 2.57880 2.60797 2.61696 2.63198 2.66925 2.70180 2.72051 2.74027 2.75028 2.76900 2.79177 2.82233 2.85173 2.88056 3.07258 3.09485 3.10297 3.11336 3.12367 3.13362 3.14167 3.15118 3.15401 3.16931 3.17757 3.20675 3.21914 3.27756 3.28660 3.30288 3.30967 3.31418 3.33177 3.35808 3.50419 3.52812 3.67453 3.69979 3.70739 3.72788 3.74195 3.78638 3.80399 3.80940 3.82217 3.83903 3.84688 3.84993 3.86739 3.87574 3.90723 3.91282 3.91801 3.92404 3.93456 3.95157 3.95768 3.96704 4.09315 4.22110 4.23152 4.36037 4.65294 4.66346 4.95982 4.99281 5.00535 5.03525 5.04129 5.05038 5.13727 5.28875 5.36664 5.38693 5.39846 5.45288 5.47341 5.55260 5.63357 5.64714 5.65400 5.66817 5.71276 5.75410 5.76040 6.30545 6.31839 6.36544 6.40974 6.41621 6.45924 6.51484 6.62347 6.66126 14.54710 49.86217 49.88308 49.91192 49.92330 49.93469 49.94156 49.95955 66.83633 66.84532 66.85710 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 -0.734572 0.522856 0.503829 0.412868 -0.770314 0.431930 -0.814718 0.545285 0.346937 0.336497 -0.739352 0.328006 -0.649624 0.295478 0.362223 -0.686847 0.414018 0.309524 -0.663154 0.324277 0.312998 0.984758 -0.483115 -0.442553 -0.447236 -0.00000 4.8701 0.8113 2.1898 5.4011 -86.6695 -53.2916 -68.7813 6.7552 -4.8366 -2.8674 -17.0887 16.2892 0.7995 6.7552 -4.8366 -2.8674 34.3925 -7.1184 25.3673 27.8637 27.5935 4.5639 -20.6444 -2.2785 -28.0472 25.7902 -1613.3472 -999.4906 -611.7327 92.1426 -35.5134 61.4304 -25.6103 -8.4011 28.4499 -324.4980 -368.8579 -224.2935 -19.6648 -29.5181 -13.0169 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0756518 RMSD=1.568e-09 PG=C01 [X(B1F3H14O7)] 0 0.193115946 1.9323809789 1.4758882564 0 0.9096183289 1.4203327012 2.0047753581 0 0.5546856094 2.0908511212 0.5292323292 0 2.0531361981 -0.17358107 2.0866453052 0 2.3499972594 -0.0345122532 -1.5306261692 0 1.6926221662 -0.5322211897 -2.0730193118 0 -1.8681617992 0.4221314682 1.2846039842 0 -0.6331830404 1.3331202241 1.3979914147 0 3.1718956576 -0.0252403176 -2.0370026903 0 -2.653548606 0.9789315622 1.2156933307 0 2.0213470361 0.6182440631 2.6844872122 0 1.733033279 0.2880958773 3.5453741772 0 1.9365956633 -1.376732998 0.8735656428 0 0.9745739445 -1.4905541901 0.7971128729 0 2.1879010798 -0.9243388971 0.0408554956 0 1.1287903455 2.3184276588 -0.8792237972 0 1.5904151758 1.4917718716 -1.1595297986 0 0.3969117243 2.4259674486 -1.5009116529 0 0.2902508769 -1.3239813159 -2.7694522907 0 -0.3895059241 -0.9820555284 -2.1612769075 0 0.3357821573 -2.2711316886 -2.5869087786 0 -1.8314188767 -0.5821240127 0.2427409038 0 -0.8713168409 -1.5692769546 0.6047772791 0 -3.0857402784 -1.1975429032 0.0554565654 0 -1.4207698124 -0.0216425641 -1.014209645 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:.1931,1.9324,1.4759;.9096,1.4203,2.0048;.5547,2.0909,.5292;2.0531,-.1736,2.0866;2.35,-.0345,-1.5306;1.6926,-.5322,-2.073;-1.8682,.4221,1.2846;-.6332,1.3331,1.398;3.1719,-.0252,-2.037;-2.6535,.9789,1.2157;2.0213,.6182,2.6845;1.733,.2881,3.5454;1.9366,-1.3767,.8736;.9746,-1.4906,.7971;2.1879,-.9243,.0409;1.1288,2.3184,-.8792;1.5904,1.4918,-1.1595;.3969,2.426,-1.5009;.2903,-1.324,-2.7695;-.3895,-.9821,-2.1613;.3358,-2.2711,-2.5869;-1.8314,-.5821,.2427;-.8713,-1.5693,.6048;-3.0857,-1.1975,.0555;-1.4208,-.0216,-1.0142; 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/ CONF27 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 51 805.5542145079 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) -0.0252810944 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027273 0.000000 1.025672 1.659156 0.000000 2.875374 1.963389 3.130262 0.000000 4.190458 4.085380 3.461695 3.632096 0.000000 4.573568 4.588461 3.866151 4.190633 0.986938 0.000000 2.562481 3.038275 3.037335 4.046569 5.091847 4.986342 0.000000 1.023695 1.660129 1.655274 3.156058 4.398475 4.575673 1.538808 0.000000 5.004579 4.852170 4.232398 4.275290 0.965412 1.564154 6.052718 5.303108 0.000000 3.013348 3.676091 3.464154 4.923385 5.796966 5.655830 0.965198 2.059262 6.747162 0.000000 2.555405 1.530129 2.994126 0.992679 4.278000 4.905660 4.138407 3.035235 4.902071 4.913461 0.000000 3.059051 2.081686 3.706149 1.563170 5.123524 5.678107 4.254134 3.361891 5.773338 5.014655 0.966048 0.000000 3.788502 3.187145 3.748650 1.712518 2.784348 3.074912 4.228598 3.771219 3.438591 5.170651 2.695655 3.154624 0.000000 3.576017 3.152131 3.615872 2.135558 3.070866 3.109928 3.460803 3.304402 3.873962 4.408723 3.017440 3.360327 0.971744 0.000000 3.768201 3.314887 3.463708 2.183359 1.813180 2.206247 4.451015 3.859593 2.468627 5.333134 3.065304 3.736115 0.980419 1.537754 0.000000 2.563410 3.028541 1.537900 3.982575 2.729835 3.141537 4.154493 3.043204 3.317757 4.526479 4.048125 4.905550 4.168817 4.164400 3.533242 0.000000 3.015296 3.237501 2.069674 3.677657 1.744770 2.222939 4.368029 3.392709 2.360586 4.890390 3.965504 4.858528 3.532936 3.619666 2.763242 0.987435 0.000000 3.024318 3.682935 2.063657 4.729831 3.141558 3.279795 4.111571 3.264820 3.741169 4.333493 4.839857 5.640985 4.740179 4.577527 4.099907 0.966285 1.553613 0.000000 5.351285 5.541491 4.755242 5.292719 2.727632 1.754579 4.913555 5.027972 3.244547 5.463584 6.042714 6.675136 3.998101 3.635441 3.414472 4.188467 3.494387 3.960137 0.000000 4.697059 4.981484 4.192027 4.966384 2.966553 2.131994 4.004030 4.252976 3.689786 4.513899 5.643988 6.219672 3.844059 3.297174 3.390538 3.852541 3.323162 3.559376 0.974094 0.000000 5.847751 5.919439 5.365179 5.402882 3.189869 2.264709 5.205732 5.459758 3.659230 5.827417 6.243175 6.790203 3.916304 3.531141 3.485590 4.960756 4.215561 4.821397 0.965655 1.539130 0.000000 3.455739 3.824642 3.594491 4.319335 4.574817 4.217120 1.447535 2.537427 5.526347 2.014802 4.716653 4.936597 3.902214 3.001028 4.038911 4.293582 4.239853 4.129697 3.758343 2.831671 3.944163 0.000000 3.762108 3.750932 3.928833 3.563190 4.158403 3.849657 2.328427 3.018245 5.070564 3.169059 4.180663 4.345064 2.827312 1.857553 3.176912 4.617027 4.306150 4.690875 3.576987 2.868454 3.483755 1.423846 0.000000 4.750258 5.159070 4.928560 5.619811 5.780618 5.273121 2.369946 3.771166 6.701544 2.503993 6.024220 6.132473 5.091686 4.137881 5.280734 5.567580 5.529470 5.261271 4.403795 3.497145 4.454380 1.409659 2.311625 0.000000 3.552946 4.077287 3.278302 4.659014 3.805987 3.327909 2.383619 2.876524 4.705177 2.737400 5.092934 5.552677 4.083120 3.343092 3.866591 3.463294 3.373244 3.087335 2.775708 1.817047 3.258690 1.436209 2.306120 2.301967 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:1.0479,-1.8501,1.1682;1.6181,-1.9807,.3238;1.2902,-.9395,1.5733;2.1435,-1.2523,-1.4221;1.9044,2.0817,-.001;1.0405,2.5549,-.0619;-1.4095,-1.7581,.4475;.0647,-1.814,.8852;2.5904,2.7608,-.0174;-1.9568,-2.0793,1.1748;2.4785,-2.0524,-.9395;2.2318,-2.8117,-1.4834;1.4344,.1971,-1.996;.4923,.0443,-1.8135;1.6931,.8827,-1.3447;1.6813,.4276,2.1591;1.7819,1.0644,1.4112;.9437,.7646,2.6844;-.6384,3.0603,-.1279;-1.0564,2.2171,.1234;-.8928,3.2011,-1.0488;-1.8817,-.4857,-.0558;-1.2746,-.2508,-1.3221;-3.2839,-.4596,-.1983;-1.5042,.5958,.8106; 0.7102975 0.5681574 0.4578995 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= 4.42D-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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.081116320571 -860.115928143927 -0.034811823357 -860.116085913335 -0.000157769408 -860.116238711751 -0.000152798416 -860.116246675855 -0.000007964104 -860.116247523332 -0.000000847477 -860.116247540727 -0.000000017395 -860.116247548742 -0.000000008016 -860.116247548796 -0.000000000053 -860.116247549 9 8.571656035616e+02 -3.651001896793e+03 1.128180003470e+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. PT1346S Tue Apr 25 11:50:18 2023 -24.64435 -24.64189 -24.63715 -19.17190 -19.13626 -19.13436 -19.13361 -19.13205 -19.12411 -19.12109 -6.84536 -1.19390 -1.15246 -1.14862 -1.07617 -1.03075 -1.02488 -1.01957 -1.01194 -1.00752 -1.00238 -0.57737 -0.57146 -0.57012 -0.54736 -0.54103 -0.54003 -0.53638 -0.53183 -0.52131 -0.49618 -0.49095 -0.44207 -0.43775 -0.42555 -0.41937 -0.41330 -0.40701 -0.40399 -0.40100 -0.38926 -0.38624 -0.38201 -0.36863 -0.36053 -0.33971 -0.33683 -0.33222 -0.32957 -0.32627 -0.32157 -0.00631 0.01855 0.02499 0.02902 0.06014 0.06657 0.07145 0.08820 0.09882 0.11079 0.12298 0.12705 0.13439 0.13752 0.14180 0.14454 0.14660 0.16057 0.16704 0.17533 0.17839 0.18488 0.18860 0.19131 0.20405 0.20958 0.21603 0.22152 0.22901 0.23294 0.23500 0.23969 0.24778 0.25208 0.25528 0.25808 0.26412 0.26870 0.27672 0.28034 0.28589 0.29624 0.29902 0.30201 0.30760 0.31133 0.31784 0.32532 0.33779 0.34142 0.35835 0.36551 0.38638 0.38988 0.39842 0.40896 0.42903 0.44229 0.44853 0.45184 0.46384 0.47107 0.48589 0.49232 0.49999 0.51179 0.51629 0.52855 0.53361 0.53870 0.54738 0.55004 0.55835 0.56594 0.57465 0.57950 0.59380 0.59465 0.61205 0.62867 0.63590 0.63785 0.65000 0.65733 0.66572 0.68019 0.68933 0.69996 0.71174 0.72246 0.72872 0.73249 0.74920 0.76666 0.79509 0.79980 0.80941 0.81932 0.83966 0.84591 0.85491 0.87119 0.87518 0.88013 0.89822 0.90507 0.91124 0.92243 0.93224 0.93711 0.95133 0.95479 0.97218 0.98221 0.98504 1.00034 1.00444 1.00694 1.01140 1.02266 1.03423 1.03781 1.04062 1.05044 1.05918 1.07012 1.07576 1.08967 1.09946 1.11078 1.11835 1.12361 1.12962 1.13309 1.14109 1.15414 1.16155 1.17222 1.17734 1.18608 1.19537 1.20391 1.21122 1.22661 1.24601 1.25037 1.25999 1.27406 1.28888 1.28956 1.31099 1.31911 1.32562 1.33369 1.34009 1.35385 1.35595 1.36088 1.36403 1.37870 1.38578 1.39651 1.39821 1.41548 1.43811 1.44154 1.44656 1.45616 1.46810 1.47361 1.49053 1.50093 1.51185 1.52623 1.53852 1.55130 1.56272 1.56411 1.57362 1.58163 1.60277 1.60939 1.62575 1.64341 1.65034 1.65484 1.67252 1.68174 1.69468 1.70290 1.71901 1.74363 1.75401 1.75684 1.77817 1.80497 1.81365 1.82825 1.84173 1.86902 1.88788 1.92430 1.93171 1.94445 1.96708 2.02804 2.04569 2.05343 2.05676 2.12133 2.19142 2.21701 2.23199 2.25080 2.25909 2.27885 2.30495 2.31358 2.33228 2.36427 2.37150 2.38806 2.52369 2.57487 2.59330 2.67946 2.68675 2.69186 2.73146 2.74751 2.76841 2.77974 2.78724 2.81446 2.83071 2.84064 2.84607 2.89732 2.92811 2.94797 2.98531 2.99990 3.00366 3.03491 3.11474 3.15062 3.15739 3.17711 3.18632 3.20399 3.22974 3.23491 3.25654 3.29056 3.29736 3.30395 3.31447 3.33394 3.33956 3.36106 3.37938 3.40670 3.41464 3.41758 3.44810 3.45493 3.47334 3.48075 3.48716 3.49777 3.51679 3.51893 3.53171 3.55585 3.57307 3.58313 3.60204 3.63529 3.66799 3.74190 3.77407 3.82275 3.84182 3.86007 3.88448 3.94411 3.94523 4.01980 4.03021 4.03512 4.05702 4.07136 4.08939 4.10004 4.10893 4.13226 4.15324 4.18913 4.19943 4.21439 4.22630 4.26753 4.31495 4.32040 4.33317 4.34958 4.36505 4.38504 4.45474 4.62295 4.62841 4.63823 4.64098 4.64966 4.66095 4.67203 4.68513 4.68946 4.69116 4.71521 4.71987 4.74310 4.76604 4.78549 4.80123 4.83950 4.85224 4.87409 4.88284 4.88739 4.90175 4.91171 4.92368 4.92869 4.95003 4.97530 5.00104 5.02558 5.03827 5.04820 5.06292 5.07109 5.07960 5.11280 5.12218 5.13403 5.15894 5.16829 5.18759 5.19041 5.21163 5.23804 5.26649 5.27739 5.28782 5.29460 5.29909 5.31287 5.32382 5.33910 5.34686 5.36608 5.37800 5.38486 5.40530 5.41824 5.44293 5.44467 5.46805 5.47018 5.47251 5.48538 5.50344 5.53610 5.55118 5.56169 5.58070 5.58938 5.59158 5.59609 5.60504 5.62521 5.63058 5.64764 5.68130 5.69495 5.72538 5.73253 5.75790 5.78250 5.79785 5.83900 5.84777 5.86535 5.89930 5.94005 5.94802 5.96218 6.11721 6.39097 6.46547 6.47855 6.50080 6.52021 6.58369 6.65008 6.65445 6.65709 6.65862 6.69137 6.71155 6.73315 6.73753 6.75383 6.76768 6.80194 6.86991 6.87748 6.92665 6.93450 6.94048 6.95516 6.98355 6.99864 7.00766 7.02178 7.02817 7.04030 7.08103 7.08568 7.10105 7.13427 7.14702 7.16820 7.22099 7.33692 7.36947 7.38803 7.43521 7.44823 7.65646 8.04657 8.06856 14.37190 14.38073 14.38294 14.39104 14.39548 14.40520 14.41267 14.41730 14.42168 14.42412 14.43260 14.43670 14.45148 14.45548 14.46129 14.46269 14.47740 14.49288 14.49616 14.51560 14.54813 14.65740 14.66452 14.67199 14.67786 14.68297 14.70268 14.86396 14.87063 14.97339 15.03809 15.04896 15.05225 15.07574 15.08756 15.99706 19.34374 19.34858 19.35584 19.36342 19.38140 19.38862 19.40535 19.43275 19.44915 19.47467 19.54282 19.56299 19.56755 19.63755 19.66628 49.99854 50.02634 50.02761 50.05027 50.06028 50.08054 50.16511 66.98639 67.06233 67.08026 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 -0.927393 0.610671 0.629151 0.515521 -0.780460 0.486112 -1.038849 0.714524 0.305226 0.299675 -0.829473 0.295104 -0.811099 0.376962 0.421642 -0.773521 0.489469 0.284059 -0.719231 0.387234 0.291111 1.289312 -0.544356 -0.560526 -0.410864 -0.00000 5.1326 0.7341 2.2616 5.6566 -85.4827 -52.8006 -68.0119 6.4083 -4.6395 -2.8506 -16.7176 15.9645 0.7532 6.4083 -4.6395 -2.8506 37.4226 -6.2071 25.1004 28.0704 26.3373 4.7938 -19.3974 -2.5295 -26.8702 24.9166 -1598.5386 -988.3876 -604.7241 88.7856 -34.1375 57.9481 -24.6193 -7.5578 26.9331 -322.6336 -364.5187 -224.1864 -19.6739 -29.0397 -13.2726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1162475 RMSD=6.725e-09 Dipole=1.7129314,1.3912245,-0.2882584 Quadrupole=-5.4175677,-1.8164711,7.2340389,-9.2055272,-7.3958447,2.2351946 PG=C01 [X(B1F3H14O7)] 0 0.193115946 1.9323809789 1.4758882564 0 0.9096183289 1.4203327012 2.0047753581 0 0.5546856094 2.0908511212 0.5292323292 0 2.0531361981 -0.17358107 2.0866453052 0 2.3499972594 -0.0345122532 -1.5306261692 0 1.6926221662 -0.5322211897 -2.0730193118 0 -1.8681617992 0.4221314682 1.2846039842 0 -0.6331830404 1.3331202241 1.3979914147 0 3.1718956576 -0.0252403176 -2.0370026903 0 -2.653548606 0.9789315622 1.2156933307 0 2.0213470361 0.6182440631 2.6844872122 0 1.733033279 0.2880958773 3.5453741772 0 1.9365956633 -1.376732998 0.8735656428 0 0.9745739445 -1.4905541901 0.7971128729 0 2.1879010798 -0.9243388971 0.0408554956 0 1.1287903455 2.3184276588 -0.8792237972 0 1.5904151758 1.4917718716 -1.1595297986 0 0.3969117243 2.4259674486 -1.5009116529 0 0.2902508769 -1.3239813159 -2.7694522907 0 -0.3895059241 -0.9820555284 -2.1612769075 0 0.3357821573 -2.2711316886 -2.5869087786 0 -1.8314188767 -0.5821240127 0.2427409038 0 -0.8713168409 -1.5692769546 0.6047772791 0 -3.0857402784 -1.1975429032 0.0554565654 0 -1.4207698124 -0.0216425641 -1.014209645