Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF8 gas EM64L-G16RevC.01 24-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 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:.7423,1.2723,1.5559;1.2974,.4575,1.9003;1.2416,1.6538,.6999;2.4137,-1.0323,1.3271;.0879,2.4249,-2.3377;-.6059,1.7697,-2.1604;-1.3943,.0046,.785;-.1368,.8826,1.2567;-.35,3.2778,-2.3366;-2.2374,.3258,1.1176;1.9826,-.8186,2.1681;1.2526,-1.4733,2.2678;2.454,-.8132,-.7051;1.5099,-.9427,-.8909;2.9325,-1.3409,-1.3469;1.9346,2.0033,-.4803;2.3832,1.1872,-.7532;1.295,2.2231,-1.2048;-.3014,-2.2656,2.1949;-.8538,-1.5755,1.7948;-.3959,-3.0224,1.6129;-1.5213,-.4476,-.6219;-.2525,-.944,-.9964;-2.4743,-1.4288,-.7432;-1.8417,.645,-1.4524; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071783/Gau-37902.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071783/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF8/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF8 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 25 8 10 22 12 19 14 15 23 17 18 20 21 23 24 25 1.0443 1.0619 1.0072 1.4729 1.4125 0.9689 0.9705 0.9587 1.6677 1.8149 1.6045 0.9616 1.4832 0.9856 1.7459 0.9709 0.9588 1.7655 0.9704 0.9911 0.9703 0.9593 1.413 1.3732 1.4094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 11 14 3 3 17 12 12 20 7 7 7 23 23 24 14 6 1 1 1 5 5 5 7 7 7 11 11 11 12 13 16 16 16 19 19 19 22 22 22 22 22 22 23 25 3 8 8 9 18 18 10 22 22 4 12 12 19 15 17 18 18 20 21 21 23 24 25 24 25 25 22 22 107.2346 105.0724 108.0528 105.8917 108.1594 115.9435 113.7457 120.8515 110.7874 103.9016 104.4355 105.7152 163.0355 106.4879 104.6981 110.4284 106.2177 101.6071 118.101 104.7629 106.3572 111.1714 110.0005 110.4092 108.6812 110.1271 151.6743 123.7483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 1 13 5 1 1 5 1 13 5 2 3 6 8 14 18 2 3 6 8 14 18 11 16 25 7 23 16 11 16 25 7 23 16 13 4 1 5 1 7 13 4 1 5 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.9243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.9458 168.5592 183.4909 169.1947 172.321 187.1139 176.9506 174.9718 170.0602 179.3855 178.1351 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 18 8 8 8 10 10 10 2 4 11 11 15 12 7 24 25 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 12 12 13 19 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 25 25 22 22 22 22 22 22 12 12 19 19 23 20 23 23 23 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 23 24 25 23 24 25 19 19 20 21 22 21 14 14 14 6 6 6 128.0566 -92.9044 -120.236 18.8031 -21.5551 -130.5182 90.6102 -18.3529 24.9566 137.659 -85.9998 26.7027 -36.4499 74.2059 80.9148 -168.4293 -143.3589 -22.1309 45.4383 165.6643 -72.0823 -177.8038 -57.5777 64.6756 19.1437 -90.1342 -4.5676 109.2973 -170.9184 123.4634 -30.9869 -151.7048 87.4062 85.0607 -31.0072 -152.0697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 819.9155914597 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= 1.36D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 58 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00139 0.00223 0.00293 0.00455 0.00544 0.00664 0.00817 0.01029 0.01298 0.01633 0.01740 0.02045 0.02194 0.02504 0.02732 0.03113 0.03290 0.03661 0.03949 0.04146 0.04726 0.04970 0.05472 0.05785 0.06072 0.06271 0.07401 0.07750 0.08312 0.08610 0.08667 0.09478 0.10049 0.10659 0.11325 0.11728 0.12235 0.13121 0.13321 0.14126 0.15180 0.15747 0.16455 0.17621 0.18231 0.19640 0.25826 0.31019 0.36643 0.37866 0.41077 0.41944 0.44816 0.48290 0.50430 0.50804 0.52227 0.52718 0.53135 0.53598 0.54224 0.55274 0.55580 0.56021 0.56425 0.65510 1.77016 2.15888 -2.91201630e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 1.96580 1.98066 1.91056 2.83133 2.77047 1.83929 1.84194 1.81623 3.25438 3.38670 3.01035 1.81973 2.80612 1.85935 3.37471 1.84289 1.81843 3.31087 1.83835 1.86426 1.84291 1.81833 2.69797 2.61324 2.67881 1.85121 1.83075 1.88172 1.86343 1.96436 2.20923 2.05779 2.03914 1.93623 1.82275 1.82660 1.85278 2.78794 1.86802 1.83449 1.91998 1.84963 1.81084 2.19028 1.83880 1.84355 1.93595 1.92015 1.93045 1.89122 1.93969 2.93901 2.01888 3.00755 3.02248 2.94812 3.19037 2.72762 2.97265 3.26138 3.10166 3.12709 2.95762 3.09725 3.07995 2.35295 -1.49955 -2.00737 0.42332 -0.34161 -2.25757 1.60520 -0.31076 0.35180 2.31498 -1.56972 0.39346 -0.51619 1.40605 1.79965 -2.56130 -2.87439 -0.42773 0.54739 2.63971 -1.49016 2.97398 -1.21689 0.93642 0.15987 -1.76215 0.16393 2.26920 2.88181 2.32828 0.23328 -1.86265 2.29034 1.60711 -0.40042 -2.52495 -0.00004 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00005 -0.00001 0.00008 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00006 0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00008 0.00003 -0.00005 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00006 0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00003 -0.00006 -0.00005 0.00003 0.00033 0.00002 -0.00002 -0.00001 0.00001 0.00029 0.00031 0.00001 -0.00003 0.00000 0.00005 -0.00002 0.00001 0.00063 0.00000 0.00003 0.00002 0.00000 0.00011 0.00001 -0.00002 -0.00004 -0.00000 0.00001 0.00005 -0.00052 -0.00021 0.00000 -0.00020 0.00002 -0.00013 0.00001 -0.00004 -0.00007 0.00002 0.00002 0.00014 -0.00008 0.00009 0.00003 0.00005 -0.00012 0.00003 0.00001 0.00003 0.00004 0.00000 0.00006 0.00018 0.00003 -0.00007 0.00013 -0.00006 -0.00057 0.00016 -0.00005 0.00012 -0.00017 -0.00012 -0.00003 -0.00044 0.00011 -0.00011 0.00003 -0.00019 0.00018 0.00026 0.00018 0.00026 -0.00007 -0.00009 -0.00006 -0.00007 0.00063 0.00064 -0.00013 -0.00012 -0.00033 -0.00112 0.00045 0.00044 0.00046 0.00025 0.00023 0.00026 -0.00122 -0.00106 0.00142 0.00160 0.00067 0.00012 -0.00112 -0.00110 -0.00115 0.00075 0.00086 0.00079 -0.00021 -0.00004 0.00007 0.00053 -0.00004 -0.00002 0.00002 0.00002 0.00015 -0.00008 -0.00051 -0.00001 -0.00002 -0.00002 0.00042 0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00002 0.00002 -0.00000 -0.00002 0.00001 0.00009 -0.00002 -0.00006 -0.00014 0.00007 0.00003 -0.00027 0.00032 0.00014 0.00013 0.00011 0.00001 -0.00017 -0.00004 0.00007 0.00024 0.00005 -0.00013 -0.00075 -0.00014 0.00003 0.00002 0.00001 -0.00003 -0.00005 0.00002 -0.00012 -0.00006 -0.00012 0.00004 -0.00008 -0.00004 0.00051 -0.00009 -0.00005 -0.00011 -0.00013 0.00003 0.00025 0.00047 -0.00017 0.00014 -0.00009 0.00023 0.00000 -0.00009 -0.00006 -0.00015 -0.00051 -0.00034 -0.00049 -0.00032 -0.00021 0.00004 -0.00050 -0.00025 0.00053 0.00043 -0.00023 -0.00024 -0.00019 -0.00012 -0.00013 -0.00008 -0.00035 -0.00055 0.00045 -0.00041 0.00027 -0.00106 0.00004 0.00002 0.00004 -0.00032 -0.00033 -0.00027 -0.00018 -0.00011 0.00002 0.00057 0.00029 0.00000 0.00001 0.00001 0.00017 0.00020 -0.00021 -0.00000 -0.00005 -0.00002 0.00046 -0.00001 0.00001 0.00061 0.00000 0.00000 -0.00000 0.00002 0.00010 -0.00000 -0.00001 0.00005 -0.00003 -0.00005 -0.00009 -0.00045 -0.00018 -0.00027 0.00012 0.00017 0.00000 0.00012 -0.00003 -0.00024 -0.00002 0.00010 0.00038 -0.00004 -0.00005 -0.00072 -0.00009 -0.00009 0.00005 0.00002 -0.00000 -0.00000 0.00003 -0.00005 0.00012 -0.00009 -0.00003 0.00005 -0.00010 -0.00006 0.00007 -0.00009 0.00000 -0.00030 -0.00009 0.00022 0.00003 -0.00006 0.00003 -0.00005 0.00004 0.00018 0.00017 0.00012 0.00012 -0.00058 -0.00043 -0.00055 -0.00040 0.00042 0.00068 -0.00063 -0.00037 0.00020 -0.00070 0.00023 0.00020 0.00027 0.00013 0.00010 0.00018 -0.00157 -0.00160 0.00187 0.00120 0.00094 -0.00094 -0.00108 -0.00108 -0.00111 0.00043 0.00053 0.00052 1.96562 1.98056 1.91058 2.83190 2.77076 1.83929 1.84195 1.81624 3.25455 3.38690 3.01015 1.81972 2.80607 1.85933 3.37518 1.84288 1.81844 3.31148 1.83835 1.86426 1.84291 1.81835 2.69807 2.61324 2.67880 1.85126 1.83073 1.88167 1.86334 1.96392 2.20905 2.05752 2.03925 1.93640 1.82275 1.82672 1.85275 2.78770 1.86801 1.83459 1.92036 1.84960 1.81079 2.18956 1.83871 1.84346 1.93600 1.92017 1.93045 1.89122 1.93972 2.93895 2.01900 3.00746 3.02244 2.94817 3.19027 2.72755 2.97272 3.26129 3.10166 3.12679 2.95752 3.09747 3.07997 2.35289 -1.49952 -2.00742 0.42336 -0.34143 -2.25739 1.60532 -0.31064 0.35122 2.31455 -1.57026 0.39306 -0.51577 1.40673 1.79902 -2.56166 -2.87419 -0.42843 0.54762 2.63991 -1.48988 2.97411 -1.21680 0.93660 0.15831 -1.76375 0.16580 2.27040 2.88276 2.32734 0.23221 -1.86373 2.28924 1.60754 -0.39988 -2.52442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000021 0.001391 0.000388 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.205412e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 25 8 10 22 12 19 14 15 23 17 18 20 21 23 24 25 1.0403 1.0481 1.011 1.4983 1.4661 0.9733 0.9747 0.9611 1.7221 1.7922 1.593 0.963 1.4849 0.9839 1.7858 0.9752 0.9623 1.752 0.9728 0.9865 0.9752 0.9622 1.4277 1.3829 1.4176 -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 2 2 3 6 6 9 8 8 10 2 2 4 11 14 3 3 17 12 12 20 7 7 7 23 23 24 14 6 1 1 1 5 5 5 7 7 7 11 11 11 12 13 16 16 16 19 19 19 22 22 22 22 22 22 23 25 3 8 8 9 18 18 10 22 22 4 12 12 19 15 17 18 18 20 21 21 23 24 25 24 25 25 22 22 106.0667 104.8944 107.8145 106.7664 112.5498 126.5796 117.9028 116.8339 110.938 104.436 104.6567 106.1565 159.7375 107.0299 105.1087 110.0069 105.9762 103.7533 125.4936 105.3555 105.6278 110.9219 110.0167 110.6066 108.359 111.1363 168.3926 115.6734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 1 13 5 1 1 5 1 13 2 3 6 8 14 18 2 3 6 8 14 11 16 25 7 23 16 11 16 25 7 23 13 4 1 5 1 7 13 4 1 5 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.3198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.1751 168.9148 182.7947 156.2809 170.3203 186.8634 177.7118 179.1692 169.4589 177.4594 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 18 8 8 8 10 10 10 2 4 11 11 15 12 7 24 25 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 12 12 13 19 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 25 25 22 22 22 22 22 22 12 12 19 19 23 20 23 23 23 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 23 24 25 23 24 25 19 19 20 21 22 21 14 14 14 6 6 134.8141 -85.9178 -115.0137 24.2545 -19.5729 -129.349 91.9709 -17.8052 20.1569 132.6386 -89.9382 22.5435 -29.5753 80.5606 103.1126 -146.7515 -164.6902 -24.5073 31.3634 151.2442 -85.3797 170.3963 -69.7229 53.6532 9.16 -100.9636 9.3924 130.0155 165.1157 133.4004 13.366 -106.7219 131.2269 92.0807 -22.9421 -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) -0.0268439314 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:.7424,1.2723,1.5559;1.2974,.4575,1.9003;1.2416,1.6538,.6999;2.4137,-1.0323,1.3271;.0879,2.4249,-2.3377;-.6059,1.7697,-2.1604;-1.3943,.0046,.785;-.1368,.8826,1.2566;-.35,3.2778,-2.3366;-2.2374,.3258,1.1176;1.9826,-.8186,2.1681;1.2526,-1.4733,2.2678;2.454,-.8132,-.7051;1.5099,-.9427,-.8909;2.9325,-1.3409,-1.3469;1.9346,2.0033,-.4803;2.3832,1.1872,-.7532;1.295,2.2231,-1.2048;-.3014,-2.2656,2.1949;-.8538,-1.5755,1.7948;-.3959,-3.0224,1.6129;-1.5213,-.4476,-.6219;-.2525,-.944,-.9964;-2.4742,-1.4288,-.7432;-1.8417,.645,-1.4524; 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0.7139184 0.6866886 0.4588771 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 1.32D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -1.01771135e-01 -7.50694631e-01 2.26323790e-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 0.000450095 0.001131448 0.001785666 -0.001188256 0.001821020 -0.000923149 -0.001080716 -0.000829105 0.001800281 0.001358653 -0.001008335 -0.002854022 0.003587716 -0.000207293 0.000137461 -0.004424674 -0.003219303 0.000726518 0.001959873 -0.000211635 0.004472261 -0.000911493 -0.000876142 -0.000940466 -0.001945596 0.003132791 -0.001284489 -0.001930669 0.000216364 -0.000499751 0.001040031 0.000259086 0.001985647 0.000184870 -0.001362261 0.000237943 0.002028747 0.003953712 0.004610326 -0.005012859 -0.001330224 -0.001604328 0.001941919 -0.001936214 -0.002186412 0.001196155 0.001297227 -0.000271067 0.001407100 -0.002292187 -0.000955150 0.000607067 0.000274165 -0.000795977 0.002404586 0.000426758 0.002874590 -0.002947130 0.003614255 -0.003224525 -0.000952675 -0.003579489 -0.001518796 -0.002860557 0.000509522 0.002034888 0.010238259 -0.001847767 -0.000556986 -0.005459861 -0.005677260 0.001212822 0.000309414 0.007740867 -0.004263286 0.010238259 0.002690382 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.032029443514 -860.032037742241 -0.000008298727 -860.032037735194 0.000000007048 -860.032037837635 -0.000000102442 -860.032037838497 -0.000000000862 -860.032037838607 -0.000000000110 -860.032037838656 -0.000000000048 -860.032037839 7 8.574109788982e+02 -3.691650094116e+03 1.148468143531e+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) PT25106.900S Mon Apr 24 21:25:36 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 -0.613025 0.406351 0.464883 0.328967 -0.629246 0.328237 -0.845566 0.431059 0.278195 0.289204 -0.640323 0.405838 -0.668030 0.315848 0.315673 -0.695419 0.330934 0.445806 -0.599232 0.329921 0.271415 0.974070 -0.452849 -0.364341 -0.408368 -0.00000 -24.65457 -24.64861 -24.63442 -19.18921 -19.16885 -19.14915 -19.14664 -19.14657 -19.14562 -19.14130 -6.86353 -1.20386 -1.16357 -1.15479 -1.09707 -1.05822 -1.04362 -1.03796 -1.03326 -1.02837 -1.02177 -0.60240 -0.59613 -0.58526 -0.57669 -0.56382 -0.56213 -0.55884 -0.54919 -0.53181 -0.50500 -0.50361 -0.46363 -0.44775 -0.44098 -0.43267 -0.42705 -0.41962 -0.41469 -0.40852 -0.40021 -0.39213 -0.39128 -0.37196 -0.37084 -0.36314 -0.34777 -0.34663 -0.34251 -0.33998 -0.33335 -0.02244 -0.00004 0.00682 0.03215 0.04159 0.06859 0.07390 0.07591 0.09426 0.09812 0.10167 0.11429 0.12931 0.13130 0.13733 0.14214 0.14872 0.15361 0.15671 0.16616 0.17534 0.17960 0.18307 0.19367 0.20107 0.21543 0.21653 0.21854 0.21996 0.22507 0.22944 0.24029 0.24255 0.25199 0.25775 0.25945 0.26517 0.26931 0.27387 0.27770 0.29037 0.29337 0.29461 0.30983 0.31096 0.31778 0.32887 0.33776 0.34549 0.34927 0.36794 0.38587 0.38887 0.40009 0.42169 0.43374 0.45252 0.46598 0.47393 0.47619 0.48955 0.49518 0.50915 0.51940 0.53350 0.53570 0.54601 0.55737 0.56208 0.57596 0.58559 0.59549 0.59952 0.61228 0.61713 0.63153 0.64286 0.66488 0.67595 0.76906 0.91082 0.91438 0.94004 0.94566 0.95282 0.96579 0.96672 0.98264 0.99846 1.00125 1.01203 1.01697 1.02711 1.03086 1.03594 1.04654 1.06303 1.07915 1.09351 1.11212 1.11688 1.14040 1.17952 1.20829 1.23883 1.25096 1.26954 1.27215 1.29024 1.30617 1.31472 1.33035 1.34772 1.35094 1.35248 1.35670 1.37136 1.38399 1.38758 1.40016 1.41280 1.42362 1.43172 1.44307 1.45502 1.46227 1.47061 1.50195 1.51119 1.52261 1.52758 1.53638 1.55116 1.55992 1.57416 1.59011 1.62455 1.63797 1.65003 1.67380 1.68658 1.71043 1.71530 1.74373 1.76785 1.77790 1.79284 1.83512 1.84463 1.94270 1.99116 2.00228 2.02089 2.03472 2.08351 2.09688 2.14553 2.15041 2.16628 2.19762 2.23288 2.26156 2.28498 2.30174 2.34412 2.37212 2.38936 2.40422 2.43377 2.45617 2.46879 2.50843 2.50923 2.62331 2.62884 2.65829 2.67175 2.70403 2.72155 2.73874 2.76831 2.78845 2.84365 2.91933 3.05058 3.06452 3.08584 3.10164 3.11035 3.12175 3.12533 3.14347 3.15083 3.16863 3.17825 3.19555 3.20629 3.28314 3.28692 3.29011 3.30196 3.30372 3.32435 3.33245 3.49679 3.49963 3.65815 3.67061 3.70018 3.71690 3.72965 3.77696 3.79814 3.80652 3.82105 3.83792 3.84549 3.85366 3.86662 3.87760 3.88806 3.89496 3.90248 3.91119 3.91654 3.92163 3.96678 3.97393 4.08859 4.23224 4.25512 4.37356 4.64992 4.71272 4.94811 4.95745 4.97603 4.99146 5.00073 5.07392 5.16773 5.30911 5.32861 5.37453 5.37750 5.39855 5.43858 5.54379 5.62963 5.63123 5.64455 5.67338 5.67512 5.70333 5.75623 6.30988 6.35514 6.38474 6.39552 6.42975 6.47714 6.49991 6.63288 6.72287 14.56620 49.86352 49.86989 49.87526 49.88270 49.91132 49.94728 49.96136 66.83054 66.84376 66.85681 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 -0.611910 0.405636 0.470711 0.344756 -0.647207 0.318277 -0.843782 0.445039 0.289559 0.301126 -0.646465 0.389045 -0.649793 0.297895 0.313661 -0.677053 0.322303 0.423428 -0.622034 0.342048 0.276784 0.973430 -0.464325 -0.373848 -0.377280 -0.00000 -3.50567741e-01 -4.65788530e-01 3.49671046e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8911 -1.1839 0.8888 1.7279 -65.3726 -76.1252 -58.9544 4.0413 8.1323 -12.3715 1.4448 -9.3078 7.8630 4.0413 8.1323 -12.3715 -70.0703 0.4274 27.9831 9.5538 16.4667 5.3675 3.9386 -5.0949 8.1933 1.3739 -1119.9037 -1261.9041 -346.9492 46.5779 126.8487 8.1550 -87.5205 16.4640 -85.3162 -444.7285 -280.1932 -218.0965 21.1907 8.3804 -3.1321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0320378 3.526E-9 2.161E-5 -0.4178309,4.8216371,-4.4038062,-8.5164557,-8.6800284,-1.5852459 C01 [X(B1F3H14O7)] 0.4867153 0.1572256 -0.4477889 0.000034912 -0.000033458 -0.000022497 -0.000042105 0.000054193 -0.000005596 -0.000009585 -0.000002210 0.000032874 -0.000002233 -0.000009979 0.000006111 0.000043885 -0.000002748 0.000003205 -0.000019212 0.000003676 -0.000007447 -0.000025039 -0.000014074 -0.000056530 0.000011552 0.000016022 0.000017001 -0.000027239 0.000001439 -0.000000370 0.000025106 0.000016745 0.000026681 -0.000010405 0.000007945 0.000003240 0.000044846 -0.000026299 -0.000048193 0.000004385 -0.000007388 0.000026067 0.000000954 -0.000002098 -0.000007196 -0.000001443 0.000002846 -0.000007189 -0.000036787 -0.000005632 0.000004322 0.000005609 0.000004087 -0.000009143 0.000024311 -0.000001259 -0.000006179 -0.000035352 -0.000000266 0.000065371 0.000006780 -0.000000088 -0.000011454 0.000013429 -0.000004208 -0.000023077 -0.000025299 -0.000021575 0.000019795 0.000002729 0.000004859 0.000004537 0.000014227 0.000010699 -0.000006481 0.000001976 0.000008771 0.000002149 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:.7613,1.2439,1.6257;1.3014,.3955,1.8915;1.2355,1.6354,.7769;2.4003,-1.0921,1.1852;.0115,2.3261,-2.3058;-.7335,1.7365,-2.0881;-1.4329,.0823,.8777;-.1447,.8967,1.3413;-.3689,3.1333,-2.6626;-2.296,.4107,1.1506;1.9881,-.9265,2.0512;1.2562,-1.5787,2.1352;2.5641,-.767,-.7339;1.6274,-.8965,-.9727;3.0876,-1.2765,-1.3602;1.9451,2.01,-.4501;2.4091,1.2025,-.7312;1.2974,2.214,-1.1657;-.3986,-2.2503,2.1269;-.9361,-1.5375,1.7343;-.6729,-3.0544,1.6753;-1.4625,-.3788,-.5335;-.1008,-.6217,-.8873;-2.2117,-1.5342,-.6599;-1.9644,.6499,-1.3697; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF8 gas 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:.7613,1.2439,1.6257;1.3014,.3955,1.8915;1.2355,1.6354,.7769;2.4003,-1.0921,1.1852;.0115,2.3261,-2.3058;-.7335,1.7365,-2.0881;-1.4329,.0823,.8777;-.1447,.8967,1.3413;-.3689,3.1333,-2.6626;-2.296,.4107,1.1506;1.9881,-.9265,2.0512;1.2562,-1.5787,2.1352;2.5641,-.767,-.7339;1.6274,-.8965,-.9727;3.0876,-1.2765,-1.3602;1.9451,2.01,-.4501;2.4091,1.2025,-.7312;1.2974,2.214,-1.1657;-.3986,-2.2503,2.1269;-.9361,-1.5375,1.7343;-.6729,-3.0544,1.6753;-1.4625,-.3788,-.5335;-.1008,-.6217,-.8873;-2.2117,-1.5342,-.6599;-1.9644,.6499,-1.3697; Optimization 7H2O-BF3/ CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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/gas/CONF8/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 6 7 7 7 11 12 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 25 8 10 22 12 19 14 15 23 17 18 20 21 23 24 25 1.0403 1.0481 1.011 1.4983 1.4661 0.9733 0.9747 0.9611 1.7221 1.7922 1.593 0.963 1.4849 0.9839 1.7858 0.9752 0.9623 1.752 0.9728 0.9865 0.9752 0.9622 1.4277 1.3829 1.4176 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 11 14 3 3 17 12 12 20 7 7 7 23 23 24 14 6 1 1 1 5 5 5 7 7 7 11 11 11 12 13 16 16 16 19 19 19 22 22 22 22 22 22 23 25 3 8 8 9 18 18 10 22 22 4 12 12 19 15 17 18 18 20 21 21 23 24 25 24 25 25 22 22 106.0667 104.8944 107.8145 106.7664 112.5498 126.5796 117.9028 116.8339 110.938 104.436 104.6567 106.1565 159.7375 107.0299 105.1087 110.0069 105.9762 103.7533 125.4936 105.3555 105.6278 110.9219 110.0167 110.6066 108.359 111.1363 168.3926 115.6734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 1 13 5 1 1 5 1 13 5 2 3 6 8 14 18 2 3 6 8 14 18 11 16 25 7 23 16 11 16 25 7 23 16 13 4 1 5 1 7 13 4 1 5 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.3198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.1751 168.9148 182.7947 156.2809 170.3203 186.8634 177.7118 179.1692 169.4589 177.4594 176.4679 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 18 8 8 8 10 10 10 2 4 11 11 15 12 7 24 25 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 12 12 13 19 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 25 25 22 22 22 22 22 22 12 12 19 19 23 20 23 23 23 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 23 24 25 23 24 25 19 19 20 21 22 21 14 14 14 6 6 6 134.8141 -85.9178 -115.0137 24.2545 -19.5729 -129.349 91.9709 -17.8052 20.1569 132.6386 -89.9382 22.5435 -29.5753 80.5606 103.1126 -146.7515 -164.6902 -24.5073 31.3634 151.2442 -85.3797 170.3963 -69.7229 53.6532 9.16 -100.9636 9.3924 130.0155 165.1157 133.4004 13.366 -106.7219 131.2269 92.0807 -22.9421 -144.6687 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00006 0.00061 0.00096 0.00112 0.00193 0.00316 0.00398 0.00472 0.00643 0.00700 0.00745 0.01062 0.01112 0.01188 0.01292 0.01351 0.01577 0.01621 0.01787 0.01982 0.02132 0.02259 0.02458 0.02770 0.02972 0.03109 0.03389 0.03401 0.04127 0.04358 0.04505 0.05323 0.05570 0.05798 0.06206 0.06422 0.07272 0.07957 0.08545 0.08713 0.09723 0.10215 0.10428 0.11618 0.13647 0.14465 0.15839 0.21721 0.23176 0.25076 0.28537 0.31367 0.33470 0.38937 0.39519 0.42348 0.45045 0.46677 0.47235 0.48493 0.48795 0.50158 0.50621 0.53543 0.54058 0.54091 0.54394 1.07807 1.34247 Angle between quadratic step and forces= 78.97 degrees. 1 2 3 0.00155091 0.00000595 0.00000000 0.00000615 0.00000153 0.00000153 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 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 1.96580 1.98066 1.91056 2.83133 2.77047 1.83929 1.84194 1.81623 3.25438 3.38670 3.01035 1.81973 2.80612 1.85935 3.37471 1.84289 1.81843 3.31087 1.83835 1.86426 1.84291 1.81833 2.69797 2.61324 2.67881 1.85121 1.83075 1.88172 1.86343 1.96436 2.20923 2.05779 2.03914 1.93623 1.82275 1.82660 1.85278 2.78794 1.86802 1.83449 1.91998 1.84963 1.81084 2.19028 1.83880 1.84355 1.93595 1.92015 1.93045 1.89122 1.93969 2.93901 2.01888 3.00755 3.02248 2.94812 3.19037 2.72762 2.97265 3.26138 3.10166 3.12709 2.95762 3.09725 3.07995 2.35295 -1.49955 -2.00737 0.42332 -0.34161 -2.25757 1.60520 -0.31076 0.35180 2.31498 -1.56972 0.39346 -0.51619 1.40605 1.79965 -2.56130 -2.87439 -0.42773 0.54739 2.63971 -1.49016 2.97398 -1.21689 0.93642 0.15987 -1.76215 0.16393 2.26920 2.88181 2.32828 0.23328 -1.86265 2.29034 1.60711 -0.40042 -2.52495 -0.00004 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00005 -0.00001 0.00008 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00006 0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00008 0.00003 -0.00005 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00006 0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00003 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 -0.00044 -0.00020 0.00006 0.00113 0.00031 -0.00003 0.00002 0.00004 0.00043 0.00051 -0.00046 -0.00003 -0.00014 -0.00007 0.00199 -0.00002 0.00001 0.00070 -0.00002 -0.00004 -0.00003 0.00008 0.00013 -0.00006 -0.00001 0.00009 -0.00021 -0.00014 -0.00039 -0.00063 -0.00011 -0.00064 -0.00012 0.00058 0.00053 0.00068 0.00007 -0.00033 -0.00001 0.00030 0.00093 -0.00007 -0.00142 -0.00419 -0.00064 -0.00013 0.00020 0.00001 -0.00016 -0.00003 0.00010 0.00162 -0.00044 -0.00014 -0.00003 -0.00004 -0.00034 -0.00103 -0.00002 0.00005 -0.00007 -0.00090 -0.00034 0.00064 -0.00027 0.00134 0.00127 0.00124 0.00117 0.00157 0.00113 0.00133 0.00089 -0.00183 -0.00142 -0.00157 -0.00116 0.00046 0.00108 -0.00130 -0.00068 0.00073 -0.00074 -0.00118 -0.00134 -0.00107 -0.00165 -0.00181 -0.00154 -0.00629 -0.00717 0.00573 0.00048 -0.00005 -0.00625 0.00421 0.00413 0.00413 0.00111 0.00128 0.00144 -0.00044 -0.00020 0.00006 0.00113 0.00031 -0.00003 0.00002 0.00004 0.00043 0.00051 -0.00046 -0.00003 -0.00014 -0.00007 0.00199 -0.00002 0.00001 0.00070 -0.00002 -0.00004 -0.00003 0.00008 0.00013 -0.00006 -0.00001 0.00009 -0.00021 -0.00014 -0.00039 -0.00063 -0.00011 -0.00064 -0.00012 0.00058 0.00052 0.00068 0.00007 -0.00033 -0.00001 0.00030 0.00093 -0.00007 -0.00142 -0.00419 -0.00065 -0.00013 0.00020 0.00001 -0.00016 -0.00003 0.00010 0.00162 -0.00044 -0.00014 -0.00003 -0.00004 -0.00034 -0.00103 -0.00002 0.00005 -0.00007 -0.00090 -0.00034 0.00064 -0.00027 0.00134 0.00127 0.00124 0.00117 0.00157 0.00113 0.00133 0.00089 -0.00183 -0.00142 -0.00157 -0.00116 0.00046 0.00108 -0.00130 -0.00068 0.00073 -0.00074 -0.00118 -0.00134 -0.00107 -0.00165 -0.00181 -0.00154 -0.00629 -0.00717 0.00572 0.00049 -0.00005 -0.00625 0.00421 0.00413 0.00413 0.00111 0.00128 0.00144 1.96536 1.98047 1.91062 2.83246 2.77078 1.83926 1.84197 1.81627 3.25481 3.38721 3.00989 1.81969 2.80598 1.85928 3.37671 1.84287 1.81844 3.31156 1.83833 1.86421 1.84289 1.81841 2.69810 2.61318 2.67880 1.85131 1.83055 1.88158 1.86303 1.96374 2.20912 2.05716 2.03901 1.93681 1.82328 1.82728 1.85285 2.78761 1.86801 1.83479 1.92092 1.84956 1.80942 2.18608 1.83815 1.84342 1.93615 1.92016 1.93029 1.89119 1.93979 2.94063 2.01844 3.00741 3.02245 2.94808 3.19003 2.72659 2.97263 3.26143 3.10158 3.12619 2.95728 3.09789 3.07967 2.35429 -1.49828 -2.00613 0.42449 -0.34004 -2.25644 1.60653 -0.30987 0.34998 2.31356 -1.57129 0.39229 -0.51572 1.40713 1.79836 -2.56198 -2.87366 -0.42848 0.54622 2.63837 -1.49123 2.97233 -1.21870 0.93488 0.15358 -1.76932 0.16965 2.26969 2.88176 2.32202 0.23749 -1.85852 2.29447 1.60823 -0.39913 -2.52351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000021 0.007094 0.001553 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.512816e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 825.7661767625 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) -0.0272429153 0.000000 1.040256 0.000000 1.048123 1.668592 0.000000 2.887371 1.979713 2.993790 0.000000 4.146027 4.796672 3.387905 5.438442 0.000000 4.033469 4.666468 3.477794 5.341848 0.974715 0.000000 2.592905 2.932914 3.089116 4.020807 4.154015 3.467227 0.000000 1.011023 1.626336 1.664066 3.233634 3.920317 3.579484 1.593011 0.000000 4.820416 5.570039 4.080154 6.350412 0.961106 1.553793 4.793233 4.591744 0.000000 3.204193 3.672905 3.756434 4.930999 4.575998 3.832501 0.962958 2.213756 5.066231 0.000000 2.529202 1.498278 2.958739 0.973309 5.785314 5.624275 3.754723 2.894286 6.652675 4.577438 0.000000 2.910623 1.989715 3.489475 1.564736 6.043115 5.725874 3.401672 2.953046 6.918349 4.188740 0.983924 0.000000 3.586227 3.136631 3.133565 1.953324 4.307322 4.355997 4.392541 3.796270 5.247319 5.344033 2.848552 3.255999 0.000000 3.476029 3.158956 3.102480 2.300404 3.843618 3.708191 3.707802 3.422073 4.804261 4.648727 3.045476 3.203478 0.975217 0.000000 4.547461 4.069349 4.059200 2.642959 4.830670 4.920257 5.223959 4.740120 5.752471 6.175297 3.601252 3.957674 0.962271 1.557782 0.000000 2.509394 2.916180 1.466070 3.536112 2.698539 3.151590 4.109745 2.969127 3.392856 4.806936 3.857682 4.476321 2.859212 2.970133 3.596508 0.000000 2.876069 2.959211 1.959391 2.989592 3.080584 3.464388 4.313295 3.303126 3.895579 5.128936 3.528742 4.157032 1.975541 2.252797 2.646056 0.972812 0.000000 3.003371 3.557189 2.027867 4.203964 1.722146 2.281073 4.021750 3.178056 2.421211 4.639988 4.548506 5.028209 3.267604 3.133959 3.927712 0.986521 1.564570 0.000000 3.715559 3.153570 4.426178 3.172018 6.384301 5.811359 2.840925 3.253432 7.205753 3.410908 2.730204 1.785821 4.377379 3.942649 5.026028 5.503005 5.288950 5.800607 0.000000 3.260165 2.960918 3.962251 3.410427 5.669831 5.036879 1.898449 2.589571 6.439771 2.446574 3.004044 2.228974 4.351611 3.782846 5.082673 5.065266 4.977553 5.241363 0.975228 0.000000 4.531531 3.980731 5.142356 3.679047 6.728106 6.092584 3.324569 4.000251 7.562967 3.862306 3.427816 2.471925 4.638397 4.118243 5.149398 6.084362 5.780252 6.301589 0.962219 1.540753 0.000000 3.498580 3.757492 3.612905 4.287574 3.553889 2.724450 1.484936 2.622659 4.250214 2.038214 4.345915 3.994089 4.050154 3.163608 4.710899 4.162293 4.186710 3.839182 3.422218 2.600442 3.558251 0.000000 3.246332 3.274535 3.106428 3.282067 3.273217 2.720849 2.320688 2.697099 4.162184 3.168288 3.618218 3.448643 2.673225 1.752035 3.289134 3.361927 3.106699 3.173921 3.438934 2.899851 3.579476 1.427702 0.000000 4.666929 4.751305 4.898373 4.986999 4.749071 3.862946 2.363032 3.766533 5.403066 2.658545 5.035634 4.454295 4.837580 3.904305 5.351603 5.466658 5.370892 5.159363 3.400899 2.712797 3.183105 1.382867 2.310927 0.000000 4.093180 4.622245 3.977193 5.349045 2.755007 1.792162 2.378144 3.274401 3.222527 2.553210 5.459850 5.255791 4.787359 3.930710 5.406883 4.240215 4.454255 3.623157 4.805066 3.934044 4.966116 1.417563 2.307103 2.309876 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:.482,-1.2234,-1.7152;1.3281,-1.4667,-1.1612;-.3187,-1.7183,-1.2543;1.9813,-1.9231,.6511;-3.2289,-.5109,-.0089;-2.8021,.3653,.0052;.3439,1.2957,-1.1167;.3549,-.2305,-1.573;-4.0878,-.3943,-.4243;.1823,1.9659,-1.789;2.4353,-1.6766,-.1738;2.8083,-.7786,-.0234;.3923,-2.0022,1.7843;.1491,-1.0588,1.7409;.36,-2.2593,2.711;-1.3452,-2.3916,-.4528;-.9379,-2.5251,.4205;-2.1099,-1.7858,-.306;2.9739,.9985,-.0846;2.1257,1.2976,-.4615;3.1326,1.5712,.6722;-.3849,1.6153,.137;-.2568,.4573,.9622;.1654,2.7203,.7602;-1.7606,1.8166,-.1393; 0.7139184 0.6866886 0.4588771 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= 1.32D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032037838643 -860.032037839 1 8.574109884772e+02 -3.691650098337e+03 1.148468138174e+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 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= 3.56D+01 1.27D+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= 2.18D+00 1.95D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.51D-02 1.70D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.46D-04 1.10D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.95D-07 3.78D-05. 55 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 3.76D-10 1.58D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 3.52D-13 7.13D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.68D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.771 1.329 77.008 1.822 -2.257 68.722 90.193 0.755 90.612 3.129 -2.755 86.358 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4414.300S Mon Apr 24 21:34:50 2023 -24.65457 -24.64861 -24.63442 -19.18921 -19.16885 -19.14915 -19.14664 -19.14657 -19.14562 -19.14130 -6.86353 -1.20386 -1.16357 -1.15479 -1.09707 -1.05822 -1.04362 -1.03796 -1.03326 -1.02837 -1.02177 -0.60240 -0.59613 -0.58526 -0.57669 -0.56382 -0.56213 -0.55884 -0.54919 -0.53181 -0.50500 -0.50361 -0.46363 -0.44775 -0.44098 -0.43267 -0.42705 -0.41962 -0.41469 -0.40852 -0.40021 -0.39213 -0.39128 -0.37196 -0.37084 -0.36314 -0.34777 -0.34663 -0.34251 -0.33998 -0.33335 -0.02244 -0.00004 0.00682 0.03215 0.04159 0.06859 0.07390 0.07591 0.09426 0.09812 0.10167 0.11429 0.12931 0.13130 0.13733 0.14214 0.14872 0.15361 0.15671 0.16616 0.17534 0.17960 0.18307 0.19367 0.20107 0.21543 0.21653 0.21854 0.21996 0.22507 0.22944 0.24029 0.24255 0.25199 0.25775 0.25945 0.26517 0.26931 0.27387 0.27770 0.29037 0.29337 0.29461 0.30983 0.31096 0.31778 0.32887 0.33776 0.34549 0.34927 0.36794 0.38587 0.38887 0.40009 0.42169 0.43374 0.45252 0.46598 0.47393 0.47619 0.48955 0.49518 0.50915 0.51940 0.53350 0.53570 0.54601 0.55737 0.56208 0.57596 0.58559 0.59549 0.59952 0.61228 0.61713 0.63153 0.64286 0.66488 0.67595 0.76906 0.91082 0.91438 0.94004 0.94566 0.95282 0.96579 0.96672 0.98264 0.99846 1.00125 1.01203 1.01697 1.02711 1.03086 1.03594 1.04654 1.06303 1.07915 1.09351 1.11212 1.11688 1.14040 1.17952 1.20829 1.23883 1.25096 1.26954 1.27215 1.29024 1.30617 1.31472 1.33035 1.34772 1.35094 1.35248 1.35670 1.37136 1.38399 1.38758 1.40016 1.41280 1.42362 1.43172 1.44307 1.45502 1.46227 1.47061 1.50195 1.51119 1.52261 1.52758 1.53638 1.55116 1.55992 1.57416 1.59011 1.62455 1.63797 1.65003 1.67380 1.68658 1.71043 1.71530 1.74373 1.76785 1.77790 1.79284 1.83512 1.84463 1.94270 1.99116 2.00228 2.02089 2.03472 2.08351 2.09688 2.14553 2.15041 2.16628 2.19762 2.23288 2.26156 2.28498 2.30174 2.34412 2.37212 2.38936 2.40422 2.43377 2.45617 2.46879 2.50843 2.50923 2.62331 2.62884 2.65829 2.67175 2.70403 2.72155 2.73874 2.76831 2.78845 2.84365 2.91933 3.05058 3.06452 3.08584 3.10164 3.11035 3.12175 3.12533 3.14347 3.15083 3.16863 3.17825 3.19555 3.20629 3.28314 3.28692 3.29011 3.30196 3.30372 3.32435 3.33245 3.49679 3.49963 3.65815 3.67061 3.70018 3.71690 3.72965 3.77696 3.79814 3.80652 3.82105 3.83792 3.84548 3.85366 3.86662 3.87760 3.88806 3.89496 3.90248 3.91119 3.91654 3.92163 3.96678 3.97393 4.08859 4.23224 4.25512 4.37356 4.64992 4.71272 4.94811 4.95744 4.97603 4.99146 5.00073 5.07392 5.16773 5.30911 5.32861 5.37453 5.37750 5.39855 5.43858 5.54379 5.62963 5.63123 5.64455 5.67338 5.67512 5.70333 5.75623 6.30988 6.35514 6.38474 6.39552 6.42975 6.47714 6.49991 6.63288 6.72287 14.56620 49.86352 49.86989 49.87526 49.88270 49.91132 49.94728 49.96136 66.83054 66.84376 66.85681 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 -0.611910 0.405636 0.470711 0.344756 -0.647206 0.318277 -0.843782 0.445039 0.289559 0.301126 -0.646466 0.389045 -0.649793 0.297895 0.313661 -0.677054 0.322304 0.423429 -0.622034 0.342048 0.276784 0.973430 -0.464325 -0.373848 -0.377280 -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 0.709476 -0.039371 -0.542657 0.087335 -0.038237 0.068678 -0.003202 0.973430 -0.464325 -0.373848 -0.377280 -0.00000 -3.50567954e-01 -4.65788233e-01 3.49671016e-01 7.97712439e+01 1.32940969e+00 7.70077874e+01 1.82198787e+00 -2.25693468e+00 6.87218861e+01 -4.3744 -0.0004 0.0007 0.0014 1.8331 4.6181 28.7106 43.0629 44.3066 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 28.6967 43.0605 44.3030 61.5456 74.0972 90.6807 98.2657 122.8560 152.4413 158.8175 171.7291 187.0069 196.8497 208.0082 229.6262 251.0008 254.6829 259.9143 316.6839 333.9398 357.3736 365.1499 371.5924 394.4689 396.2701 413.3043 432.3887 498.5190 504.7210 521.8021 538.0941 604.2370 618.0634 661.5767 705.5356 746.3762 747.2351 777.0508 814.4025 859.3041 937.9601 965.4760 982.4472 993.4985 1104.5487 1110.2924 1170.2102 1435.7155 1619.0708 1646.8130 1648.3330 1686.2286 1703.9774 1789.0852 1853.9857 2293.8397 2540.8110 3000.6194 3409.6733 3462.6807 3616.1935 3625.4372 3642.9822 3664.6384 3697.9953 3856.5110 3880.1365 3881.8992 3894.7469 9.2258 5.4693 9.5170 5.2523 7.8444 6.8205 7.1623 6.8772 5.0998 5.4640 6.0684 2.9998 2.0296 2.2961 5.2674 2.6420 5.0260 1.7468 2.5914 2.1503 1.6550 1.0870 3.2360 2.5080 1.8466 1.1696 1.6805 7.2687 6.0917 1.9257 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0.000003214 -0.000019194 0.000003693 -0.000007456 -0.000025031 -0.000014076 -0.000056520 0.000011587 0.000016038 0.000017013 -0.000027239 0.000001435 -0.000000362 0.000025093 0.000016751 0.000026688 -0.000010360 0.000007956 0.000003285 0.000044798 -0.000026325 -0.000048197 0.000004373 -0.000007386 0.000026069 0.000000963 -0.000002096 -0.000007196 -0.000001445 0.000002847 -0.000007187 -0.000036731 -0.000005559 0.000004356 0.000005626 0.000004018 -0.000009153 0.000024247 -0.000001255 -0.000006229 -0.000035348 -0.000000250 0.000065372 0.000006784 -0.000000092 -0.000011452 0.000013427 -0.000004216 -0.000023082 -0.000025321 -0.000021544 0.000019785 0.000002761 0.000004856 0.000004526 0.000014211 0.000010674 -0.000006485 0.000001982 0.000008761 0.000002156 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:.7613,1.2439,1.6257;1.3014,.3955,1.8915;1.2355,1.6354,.7769;2.4003,-1.0921,1.1852;.0115,2.3261,-2.3058;-.7335,1.7365,-2.0881;-1.4329,.0823,.8777;-.1447,.8967,1.3413;-.3689,3.1333,-2.6626;-2.296,.4107,1.1506;1.9881,-.9265,2.0512;1.2562,-1.5787,2.1352;2.5641,-.767,-.7339;1.6274,-.8965,-.9727;3.0876,-1.2765,-1.3602;1.9451,2.01,-.4501;2.4091,1.2025,-.7312;1.2974,2.214,-1.1657;-.3986,-2.2503,2.1269;-.9361,-1.5375,1.7343;-.6729,-3.0544,1.6753;-1.4625,-.3788,-.5335;-.1008,-.6217,-.8873;-2.2117,-1.5342,-.6599;-1.9644,.6499,-1.3697; Gaussian 16 24-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 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:.7613,1.2439,1.6257;1.3014,.3955,1.8915;1.2355,1.6354,.7769;2.4003,-1.0921,1.1852;.0115,2.3261,-2.3058;-.7335,1.7365,-2.0881;-1.4329,.0823,.8777;-.1447,.8967,1.3413;-.3689,3.1333,-2.6626;-2.296,.4107,1.1506;1.9881,-.9265,2.0512;1.2562,-1.5787,2.1352;2.5641,-.767,-.7339;1.6274,-.8965,-.9727;3.0876,-1.2765,-1.3602;1.9451,2.01,-.4501;2.4091,1.2025,-.7312;1.2974,2.214,-1.1657;-.3986,-2.2503,2.1269;-.9361,-1.5375,1.7343;-.6729,-3.0544,1.6753;-1.4625,-.3788,-.5335;-.1008,-.6217,-.8873;-2.2117,-1.5342,-.6599;-1.9644,.6499,-1.3697; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF8 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 51 825.7661767625 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) -0.0272429153 0.000000 1.040256 0.000000 1.048123 1.668592 0.000000 2.887371 1.979713 2.993790 0.000000 4.146027 4.796672 3.387905 5.438442 0.000000 4.033469 4.666468 3.477794 5.341848 0.974715 0.000000 2.592905 2.932914 3.089116 4.020807 4.154015 3.467227 0.000000 1.011023 1.626336 1.664066 3.233634 3.920317 3.579484 1.593011 0.000000 4.820416 5.570039 4.080154 6.350412 0.961106 1.553793 4.793233 4.591744 0.000000 3.204193 3.672905 3.756434 4.930999 4.575998 3.832501 0.962958 2.213756 5.066231 0.000000 2.529202 1.498278 2.958739 0.973309 5.785314 5.624275 3.754723 2.894286 6.652675 4.577438 0.000000 2.910623 1.989715 3.489475 1.564736 6.043115 5.725874 3.401672 2.953046 6.918349 4.188740 0.983924 0.000000 3.586227 3.136631 3.133565 1.953324 4.307322 4.355997 4.392541 3.796270 5.247319 5.344033 2.848552 3.255999 0.000000 3.476029 3.158956 3.102480 2.300404 3.843618 3.708191 3.707802 3.422073 4.804261 4.648727 3.045476 3.203478 0.975217 0.000000 4.547461 4.069349 4.059200 2.642959 4.830670 4.920257 5.223959 4.740120 5.752471 6.175297 3.601252 3.957674 0.962271 1.557782 0.000000 2.509394 2.916180 1.466070 3.536112 2.698539 3.151590 4.109745 2.969127 3.392856 4.806936 3.857682 4.476321 2.859212 2.970133 3.596508 0.000000 2.876069 2.959211 1.959391 2.989592 3.080584 3.464388 4.313295 3.303126 3.895579 5.128936 3.528742 4.157032 1.975541 2.252797 2.646056 0.972812 0.000000 3.003371 3.557189 2.027867 4.203964 1.722146 2.281073 4.021750 3.178056 2.421211 4.639988 4.548506 5.028209 3.267604 3.133959 3.927712 0.986521 1.564570 0.000000 3.715559 3.153570 4.426178 3.172018 6.384301 5.811359 2.840925 3.253432 7.205753 3.410908 2.730204 1.785821 4.377379 3.942649 5.026028 5.503005 5.288950 5.800607 0.000000 3.260165 2.960918 3.962251 3.410427 5.669831 5.036879 1.898449 2.589571 6.439771 2.446574 3.004044 2.228974 4.351611 3.782846 5.082673 5.065266 4.977553 5.241363 0.975228 0.000000 4.531531 3.980731 5.142356 3.679047 6.728106 6.092584 3.324569 4.000251 7.562967 3.862306 3.427816 2.471925 4.638397 4.118243 5.149398 6.084362 5.780252 6.301589 0.962219 1.540753 0.000000 3.498580 3.757492 3.612905 4.287574 3.553889 2.724450 1.484936 2.622659 4.250214 2.038214 4.345915 3.994089 4.050154 3.163608 4.710899 4.162293 4.186710 3.839182 3.422218 2.600442 3.558251 0.000000 3.246332 3.274535 3.106428 3.282067 3.273217 2.720849 2.320688 2.697099 4.162184 3.168288 3.618218 3.448643 2.673225 1.752035 3.289134 3.361927 3.106699 3.173921 3.438934 2.899851 3.579476 1.427702 0.000000 4.666929 4.751305 4.898373 4.986999 4.749071 3.862946 2.363032 3.766533 5.403066 2.658545 5.035634 4.454295 4.837580 3.904305 5.351603 5.466658 5.370892 5.159363 3.400899 2.712797 3.183105 1.382867 2.310927 0.000000 4.093180 4.622245 3.977193 5.349045 2.755007 1.792162 2.378144 3.274401 3.222527 2.553210 5.459850 5.255791 4.787359 3.930710 5.406883 4.240215 4.454255 3.623157 4.805066 3.934044 4.966116 1.417563 2.307103 2.309876 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:.482,-1.2234,-1.7152;1.3281,-1.4667,-1.1612;-.3187,-1.7183,-1.2543;1.9813,-1.9231,.6511;-3.2289,-.5109,-.0089;-2.8021,.3653,.0052;.3439,1.2957,-1.1167;.3549,-.2305,-1.573;-4.0878,-.3943,-.4243;.1823,1.9659,-1.789;2.4353,-1.6766,-.1738;2.8083,-.7786,-.0234;.3923,-2.0022,1.7843;.1491,-1.0588,1.7409;.36,-2.2593,2.711;-1.3452,-2.3916,-.4528;-.9379,-2.5251,.4205;-2.1099,-1.7858,-.306;2.9739,.9985,-.0846;2.1257,1.2976,-.4615;3.1326,1.5712,.6722;-.3849,1.6153,.137;-.2568,.4573,.9622;.1654,2.7203,.7602;-1.7606,1.8166,-.1393; 0.7139184 0.6866886 0.4588771 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= 1.32D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032037838614 -860.032037839 1 8.574109750419e+02 -3.691650093676e+03 1.148468146949e+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. PT49.700S Mon Apr 24 21:34:56 2023 -24.65457 -24.64861 -24.63442 -19.18921 -19.16885 -19.14915 -19.14664 -19.14657 -19.14562 -19.14130 -6.86353 -1.20386 -1.16357 -1.15479 -1.09707 -1.05822 -1.04362 -1.03796 -1.03326 -1.02837 -1.02177 -0.60240 -0.59613 -0.58526 -0.57669 -0.56382 -0.56213 -0.55884 -0.54919 -0.53181 -0.50500 -0.50361 -0.46363 -0.44775 -0.44098 -0.43267 -0.42705 -0.41962 -0.41469 -0.40852 -0.40021 -0.39213 -0.39128 -0.37196 -0.37084 -0.36314 -0.34777 -0.34663 -0.34251 -0.33998 -0.33335 -0.02244 -0.00004 0.00682 0.03215 0.04159 0.06859 0.07390 0.07591 0.09426 0.09812 0.10167 0.11429 0.12931 0.13130 0.13733 0.14214 0.14872 0.15361 0.15671 0.16616 0.17534 0.17960 0.18307 0.19367 0.20107 0.21543 0.21653 0.21854 0.21996 0.22507 0.22944 0.24029 0.24255 0.25199 0.25775 0.25945 0.26517 0.26931 0.27387 0.27770 0.29037 0.29337 0.29461 0.30983 0.31096 0.31778 0.32887 0.33776 0.34549 0.34927 0.36794 0.38587 0.38887 0.40009 0.42169 0.43374 0.45252 0.46598 0.47393 0.47619 0.48955 0.49518 0.50915 0.51940 0.53350 0.53570 0.54601 0.55737 0.56208 0.57596 0.58559 0.59549 0.59952 0.61228 0.61713 0.63153 0.64286 0.66488 0.67595 0.76906 0.91082 0.91438 0.94004 0.94566 0.95282 0.96579 0.96672 0.98264 0.99846 1.00125 1.01203 1.01697 1.02711 1.03086 1.03594 1.04654 1.06303 1.07915 1.09351 1.11212 1.11688 1.14040 1.17952 1.20829 1.23883 1.25096 1.26954 1.27215 1.29024 1.30617 1.31472 1.33035 1.34772 1.35094 1.35248 1.35670 1.37136 1.38399 1.38758 1.40016 1.41280 1.42362 1.43172 1.44307 1.45502 1.46227 1.47061 1.50195 1.51119 1.52261 1.52758 1.53638 1.55116 1.55992 1.57416 1.59011 1.62455 1.63797 1.65003 1.67380 1.68658 1.71043 1.71530 1.74373 1.76785 1.77790 1.79284 1.83512 1.84463 1.94270 1.99116 2.00228 2.02089 2.03472 2.08351 2.09688 2.14553 2.15041 2.16628 2.19762 2.23288 2.26156 2.28498 2.30174 2.34412 2.37212 2.38936 2.40422 2.43377 2.45617 2.46879 2.50843 2.50923 2.62331 2.62884 2.65829 2.67175 2.70403 2.72155 2.73874 2.76831 2.78845 2.84365 2.91933 3.05058 3.06452 3.08584 3.10164 3.11035 3.12175 3.12533 3.14347 3.15083 3.16863 3.17825 3.19555 3.20629 3.28314 3.28692 3.29011 3.30196 3.30372 3.32435 3.33245 3.49679 3.49963 3.65815 3.67061 3.70018 3.71690 3.72965 3.77696 3.79814 3.80652 3.82105 3.83792 3.84549 3.85366 3.86662 3.87760 3.88806 3.89496 3.90248 3.91119 3.91654 3.92163 3.96678 3.97393 4.08859 4.23224 4.25512 4.37356 4.64992 4.71272 4.94811 4.95745 4.97603 4.99146 5.00073 5.07392 5.16773 5.30911 5.32861 5.37453 5.37750 5.39855 5.43858 5.54379 5.62963 5.63123 5.64455 5.67338 5.67512 5.70333 5.75623 6.30988 6.35514 6.38474 6.39552 6.42975 6.47714 6.49991 6.63288 6.72287 14.56620 49.86352 49.86989 49.87526 49.88270 49.91132 49.94728 49.96136 66.83054 66.84376 66.85681 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 -0.611911 0.405636 0.470711 0.344755 -0.647207 0.318277 -0.843782 0.445039 0.289559 0.301126 -0.646465 0.389045 -0.649793 0.297895 0.313661 -0.677053 0.322303 0.423428 -0.622034 0.342048 0.276784 0.973430 -0.464325 -0.373848 -0.377280 -0.00000 -0.8911 -1.1839 0.8888 1.7279 -65.3726 -76.1252 -58.9544 4.0413 8.1323 -12.3715 1.4448 -9.3078 7.8630 4.0413 8.1323 -12.3715 -70.0703 0.4274 27.9831 9.5538 16.4667 5.3675 3.9386 -5.0949 8.1933 1.3739 -1119.9037 -1261.9041 -346.9492 46.5779 126.8487 8.1550 -87.5205 16.4640 -85.3162 -444.7286 -280.1932 -218.0965 21.1907 8.3804 -3.1321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0320378 RMSD=3.421e-09 Dipole=0.4867154,0.1572257,-0.4477888 Quadrupole=-0.4178308,4.8216374,-4.4038066,-8.5164545,-8.6800276,-1.5852459 PG=C01 [X(B1F3H14O7)] 0 0.7612895516 1.2438708443 1.6256509363 0 1.3013627257 0.3954696346 1.8914888334 0 1.235458112 1.6354353422 0.7768858023 0 2.4002790008 -1.0920671361 1.1851741572 0 0.0115158868 2.3260655164 -2.3057904419 0 -0.7334942245 1.7364605298 -2.0880870271 0 -1.4329044977 0.0822755102 0.877744809 0 -0.1446848331 0.8966936504 1.3413155651 0 -0.3688995479 3.1333489062 -2.66258386 0 -2.296008834 0.4107418995 1.1505986288 0 1.9880870119 -0.9265487659 2.0512177139 0 1.2561766028 -1.5787445009 2.1352130081 0 2.5640605977 -0.7669566254 -0.7339276511 0 1.6274389272 -0.8965119024 -0.9726796635 0 3.0876150249 -1.2765434516 -1.3601689095 0 1.9450753629 2.0099842022 -0.4501094784 0 2.4090808544 1.2024945929 -0.7312202706 0 1.2973722035 2.2140344302 -1.1656989862 0 -0.3985630855 -2.2502534932 2.1268654612 0 -0.9360523912 -1.5374791368 1.7342738346 0 -0.6728691729 -3.054442288 1.6753095042 0 -1.462466682 -0.3788213606 -0.533477876 0 -0.1008033097 -0.6217006489 -0.8873376848 0 -2.2117095684 -1.5342343728 -0.6598765283 0 -1.9644132971 0.649930076 -1.3696619883 Gaussian 16 24-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 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:.7613,1.2439,1.6257;1.3014,.3955,1.8915;1.2355,1.6354,.7769;2.4003,-1.0921,1.1852;.0115,2.3261,-2.3058;-.7335,1.7365,-2.0881;-1.4329,.0823,.8777;-.1447,.8967,1.3413;-.3689,3.1333,-2.6626;-2.296,.4107,1.1506;1.9881,-.9265,2.0512;1.2562,-1.5787,2.1352;2.5641,-.767,-.7339;1.6274,-.8965,-.9727;3.0876,-1.2765,-1.3602;1.9451,2.01,-.4501;2.4091,1.2025,-.7312;1.2974,2.214,-1.1657;-.3986,-2.2503,2.1269;-.9361,-1.5375,1.7343;-.6729,-3.0544,1.6753;-1.4625,-.3788,-.5335;-.1008,-.6217,-.8873;-2.2117,-1.5342,-.6599;-1.9644,.6499,-1.3697; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF8 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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/ CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 51 825.7661767625 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) -0.0272429153 0.000000 1.040256 0.000000 1.048123 1.668592 0.000000 2.887371 1.979713 2.993790 0.000000 4.146027 4.796672 3.387905 5.438442 0.000000 4.033469 4.666468 3.477794 5.341848 0.974715 0.000000 2.592905 2.932914 3.089116 4.020807 4.154015 3.467227 0.000000 1.011023 1.626336 1.664066 3.233634 3.920317 3.579484 1.593011 0.000000 4.820416 5.570039 4.080154 6.350412 0.961106 1.553793 4.793233 4.591744 0.000000 3.204193 3.672905 3.756434 4.930999 4.575998 3.832501 0.962958 2.213756 5.066231 0.000000 2.529202 1.498278 2.958739 0.973309 5.785314 5.624275 3.754723 2.894286 6.652675 4.577438 0.000000 2.910623 1.989715 3.489475 1.564736 6.043115 5.725874 3.401672 2.953046 6.918349 4.188740 0.983924 0.000000 3.586227 3.136631 3.133565 1.953324 4.307322 4.355997 4.392541 3.796270 5.247319 5.344033 2.848552 3.255999 0.000000 3.476029 3.158956 3.102480 2.300404 3.843618 3.708191 3.707802 3.422073 4.804261 4.648727 3.045476 3.203478 0.975217 0.000000 4.547461 4.069349 4.059200 2.642959 4.830670 4.920257 5.223959 4.740120 5.752471 6.175297 3.601252 3.957674 0.962271 1.557782 0.000000 2.509394 2.916180 1.466070 3.536112 2.698539 3.151590 4.109745 2.969127 3.392856 4.806936 3.857682 4.476321 2.859212 2.970133 3.596508 0.000000 2.876069 2.959211 1.959391 2.989592 3.080584 3.464388 4.313295 3.303126 3.895579 5.128936 3.528742 4.157032 1.975541 2.252797 2.646056 0.972812 0.000000 3.003371 3.557189 2.027867 4.203964 1.722146 2.281073 4.021750 3.178056 2.421211 4.639988 4.548506 5.028209 3.267604 3.133959 3.927712 0.986521 1.564570 0.000000 3.715559 3.153570 4.426178 3.172018 6.384301 5.811359 2.840925 3.253432 7.205753 3.410908 2.730204 1.785821 4.377379 3.942649 5.026028 5.503005 5.288950 5.800607 0.000000 3.260165 2.960918 3.962251 3.410427 5.669831 5.036879 1.898449 2.589571 6.439771 2.446574 3.004044 2.228974 4.351611 3.782846 5.082673 5.065266 4.977553 5.241363 0.975228 0.000000 4.531531 3.980731 5.142356 3.679047 6.728106 6.092584 3.324569 4.000251 7.562967 3.862306 3.427816 2.471925 4.638397 4.118243 5.149398 6.084362 5.780252 6.301589 0.962219 1.540753 0.000000 3.498580 3.757492 3.612905 4.287574 3.553889 2.724450 1.484936 2.622659 4.250214 2.038214 4.345915 3.994089 4.050154 3.163608 4.710899 4.162293 4.186710 3.839182 3.422218 2.600442 3.558251 0.000000 3.246332 3.274535 3.106428 3.282067 3.273217 2.720849 2.320688 2.697099 4.162184 3.168288 3.618218 3.448643 2.673225 1.752035 3.289134 3.361927 3.106699 3.173921 3.438934 2.899851 3.579476 1.427702 0.000000 4.666929 4.751305 4.898373 4.986999 4.749071 3.862946 2.363032 3.766533 5.403066 2.658545 5.035634 4.454295 4.837580 3.904305 5.351603 5.466658 5.370892 5.159363 3.400899 2.712797 3.183105 1.382867 2.310927 0.000000 4.093180 4.622245 3.977193 5.349045 2.755007 1.792162 2.378144 3.274401 3.222527 2.553210 5.459850 5.255791 4.787359 3.930710 5.406883 4.240215 4.454255 3.623157 4.805066 3.934044 4.966116 1.417563 2.307103 2.309876 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:.482,-1.2234,-1.7152;1.3281,-1.4667,-1.1612;-.3187,-1.7183,-1.2543;1.9813,-1.9231,.6511;-3.2289,-.5109,-.0089;-2.8021,.3653,.0052;.3439,1.2957,-1.1167;.3549,-.2305,-1.573;-4.0878,-.3943,-.4243;.1823,1.9659,-1.789;2.4353,-1.6766,-.1738;2.8083,-.7786,-.0234;.3923,-2.0022,1.7843;.1491,-1.0588,1.7409;.36,-2.2593,2.711;-1.3452,-2.3916,-.4528;-.9379,-2.5251,.4205;-2.1099,-1.7858,-.306;2.9739,.9985,-.0846;2.1257,1.2976,-.4615;3.1326,1.5712,.6722;-.3849,1.6153,.137;-.2568,.4573,.9622;.1654,2.7203,.7602;-1.7606,1.8166,-.1393; 0.7139184 0.6866886 0.4588771 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= 1.32D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032037838614 -860.032037839 1 8.574109750419e+02 -3.691650093676e+03 1.148468146949e+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 7.6284 162.53 0.0343 0.000 51 52 0.66633 51 54 0.18866 -859.751700098 2 Singlet-A 7.7888 159.18 0.0176 0.000 49 52 0.63601 49 53 -0.20653 50 52 0.19000 3 Singlet-A 7.8408 158.13 0.0215 0.000 49 52 -0.18202 50 52 0.61533 50 54 -0.25091 4 Singlet-A 8.0094 154.80 0.0904 0.000 48 52 0.65533 51 53 -0.12758 5 Singlet-A 8.0564 153.90 0.0231 0.000 47 52 0.65798 6 Singlet-A 8.2440 150.39 0.0183 0.000 46 52 0.60198 46 53 0.28835 7 Singlet-A 8.4088 147.44 0.0015 0.000 48 52 0.15518 51 53 0.64188 51 54 -0.16640 8 Singlet-A 8.4875 146.08 0.0132 0.000 47 52 -0.15683 47 54 -0.13454 48 52 -0.10376 50 52 0.23448 50 53 0.26611 50 54 0.48736 50 55 0.14895 51 54 0.12962 9 Singlet-A 8.4954 145.94 0.0063 0.000 45 52 0.10844 49 52 0.14355 49 53 0.30608 50 54 -0.14881 51 52 -0.15418 51 53 0.12837 51 54 0.48032 51 55 -0.19728 10 Singlet-A 8.5236 145.46 0.0093 0.000 49 52 0.16271 49 53 0.53243 50 53 0.10996 51 53 -0.19928 51 54 -0.29006 11 Singlet-A 8.6287 143.69 0.0249 0.000 45 52 0.45293 45 53 -0.10613 49 53 -0.17525 50 53 0.45662 50 54 -0.10219 12 Singlet-A 8.6416 143.47 0.0083 0.000 44 52 -0.23304 45 52 0.42598 47 53 -0.15963 50 53 -0.40796 50 54 0.17635 13 Singlet-A 8.6878 142.71 0.0009 0.000 44 52 0.60296 45 52 0.22824 46 52 0.17091 46 53 -0.10297 48 53 -0.13341 14 Singlet-A 8.7547 141.62 0.0024 0.000 44 52 0.13492 47 53 -0.17349 48 53 0.65114 15 Singlet-A 8.7989 140.91 0.0020 0.000 47 53 0.64109 48 53 0.13705 50 53 -0.14219 50 54 0.12986 16 Singlet-A 8.8107 140.72 0.0024 0.000 49 54 0.68862 17 Singlet-A 8.9256 138.91 0.0034 0.000 47 52 0.10943 47 53 -0.10961 47 54 0.51358 48 54 0.36561 50 54 0.22659 18 Singlet-A 8.9867 137.96 0.0038 0.000 47 54 -0.37264 48 54 0.52720 48 55 -0.11672 51 54 -0.16904 51 55 -0.12455 19 Singlet-A 9.0823 136.51 0.0093 0.000 44 52 0.16446 46 52 -0.28854 46 53 0.58941 20 Singlet-A 9.2008 134.75 0.0117 0.000 43 52 0.64604 45 53 -0.15475 PT3418.300S Mon Apr 24 21:42:05 2023 -24.65457 -24.64861 -24.63442 -19.18921 -19.16885 -19.14915 -19.14664 -19.14657 -19.14562 -19.14130 -6.86353 -1.20386 -1.16357 -1.15479 -1.09707 -1.05822 -1.04362 -1.03796 -1.03326 -1.02837 -1.02177 -0.60240 -0.59613 -0.58526 -0.57669 -0.56382 -0.56213 -0.55884 -0.54919 -0.53181 -0.50500 -0.50361 -0.46363 -0.44775 -0.44098 -0.43267 -0.42705 -0.41962 -0.41469 -0.40852 -0.40021 -0.39213 -0.39128 -0.37196 -0.37084 -0.36314 -0.34777 -0.34663 -0.34251 -0.33998 -0.33335 -0.02244 -0.00004 0.00682 0.03215 0.04159 0.06859 0.07390 0.07591 0.09426 0.09812 0.10167 0.11429 0.12931 0.13130 0.13733 0.14214 0.14872 0.15361 0.15671 0.16616 0.17534 0.17960 0.18307 0.19367 0.20107 0.21543 0.21653 0.21854 0.21996 0.22507 0.22944 0.24029 0.24255 0.25199 0.25775 0.25945 0.26517 0.26931 0.27387 0.27770 0.29037 0.29337 0.29461 0.30983 0.31096 0.31778 0.32887 0.33776 0.34549 0.34927 0.36794 0.38587 0.38887 0.40009 0.42169 0.43374 0.45252 0.46598 0.47393 0.47619 0.48955 0.49518 0.50915 0.51940 0.53350 0.53570 0.54601 0.55737 0.56208 0.57596 0.58559 0.59549 0.59952 0.61228 0.61713 0.63153 0.64286 0.66488 0.67595 0.76906 0.91082 0.91438 0.94004 0.94566 0.95282 0.96579 0.96672 0.98264 0.99846 1.00125 1.01203 1.01697 1.02711 1.03086 1.03594 1.04654 1.06303 1.07915 1.09351 1.11212 1.11688 1.14040 1.17952 1.20829 1.23883 1.25096 1.26954 1.27215 1.29024 1.30617 1.31472 1.33035 1.34772 1.35094 1.35248 1.35670 1.37136 1.38399 1.38758 1.40016 1.41280 1.42362 1.43172 1.44307 1.45502 1.46227 1.47061 1.50195 1.51119 1.52261 1.52758 1.53638 1.55116 1.55992 1.57416 1.59011 1.62455 1.63797 1.65003 1.67380 1.68658 1.71043 1.71530 1.74373 1.76785 1.77790 1.79284 1.83512 1.84463 1.94270 1.99116 2.00228 2.02089 2.03472 2.08351 2.09688 2.14553 2.15041 2.16628 2.19762 2.23288 2.26156 2.28498 2.30174 2.34412 2.37212 2.38936 2.40422 2.43377 2.45617 2.46879 2.50843 2.50923 2.62331 2.62884 2.65829 2.67175 2.70403 2.72155 2.73874 2.76831 2.78845 2.84365 2.91933 3.05058 3.06452 3.08584 3.10164 3.11035 3.12175 3.12533 3.14347 3.15083 3.16863 3.17825 3.19555 3.20629 3.28314 3.28692 3.29011 3.30196 3.30372 3.32435 3.33245 3.49679 3.49963 3.65815 3.67061 3.70018 3.71690 3.72965 3.77696 3.79814 3.80652 3.82105 3.83792 3.84549 3.85366 3.86662 3.87760 3.88806 3.89496 3.90248 3.91119 3.91654 3.92163 3.96678 3.97393 4.08859 4.23224 4.25512 4.37356 4.64992 4.71272 4.94811 4.95745 4.97603 4.99146 5.00073 5.07392 5.16773 5.30911 5.32861 5.37453 5.37750 5.39855 5.43858 5.54379 5.62963 5.63123 5.64455 5.67338 5.67512 5.70333 5.75623 6.30988 6.35514 6.38474 6.39552 6.42975 6.47714 6.49991 6.63288 6.72287 14.56620 49.86352 49.86989 49.87526 49.88270 49.91132 49.94728 49.96136 66.83054 66.84376 66.85681 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 -0.611911 0.405636 0.470711 0.344755 -0.647207 0.318277 -0.843782 0.445039 0.289559 0.301126 -0.646465 0.389045 -0.649793 0.297895 0.313661 -0.677053 0.322303 0.423428 -0.622034 0.342048 0.276784 0.973430 -0.464325 -0.373848 -0.377280 -0.00000 -0.8911 -1.1839 0.8888 1.7279 -65.3726 -76.1252 -58.9544 4.0413 8.1323 -12.3715 1.4448 -9.3078 7.8630 4.0413 8.1323 -12.3715 -70.0703 0.4274 27.9831 9.5538 16.4667 5.3675 3.9386 -5.0949 8.1933 1.3739 -1119.9037 -1261.9041 -346.9492 46.5779 126.8487 8.1550 -87.5205 16.4640 -85.3162 -444.7286 -280.1932 -218.0965 21.1907 8.3804 -3.1321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0320378 RMSD=3.421e-09 PG=C01 [X(B1F3H14O7)] 0 0.7612895516 1.2438708443 1.6256509363 0 1.3013627257 0.3954696346 1.8914888334 0 1.235458112 1.6354353422 0.7768858023 0 2.4002790008 -1.0920671361 1.1851741572 0 0.0115158868 2.3260655164 -2.3057904419 0 -0.7334942245 1.7364605298 -2.0880870271 0 -1.4329044977 0.0822755102 0.877744809 0 -0.1446848331 0.8966936504 1.3413155651 0 -0.3688995479 3.1333489062 -2.66258386 0 -2.296008834 0.4107418995 1.1505986288 0 1.9880870119 -0.9265487659 2.0512177139 0 1.2561766028 -1.5787445009 2.1352130081 0 2.5640605977 -0.7669566254 -0.7339276511 0 1.6274389272 -0.8965119024 -0.9726796635 0 3.0876150249 -1.2765434516 -1.3601689095 0 1.9450753629 2.0099842022 -0.4501094784 0 2.4090808544 1.2024945929 -0.7312202706 0 1.2973722035 2.2140344302 -1.1656989862 0 -0.3985630855 -2.2502534932 2.1268654612 0 -0.9360523912 -1.5374791368 1.7342738346 0 -0.6728691729 -3.054442288 1.6753095042 0 -1.462466682 -0.3788213606 -0.533477876 0 -0.1008033097 -0.6217006489 -0.8873376848 0 -2.2117095684 -1.5342343728 -0.6598765283 0 -1.9644132971 0.649930076 -1.3696619883 Gaussian 16 24-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 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:.7613,1.2439,1.6257;1.3014,.3955,1.8915;1.2355,1.6354,.7769;2.4003,-1.0921,1.1852;.0115,2.3261,-2.3058;-.7335,1.7365,-2.0881;-1.4329,.0823,.8777;-.1447,.8967,1.3413;-.3689,3.1333,-2.6626;-2.296,.4107,1.1506;1.9881,-.9265,2.0512;1.2562,-1.5787,2.1352;2.5641,-.767,-.7339;1.6274,-.8965,-.9727;3.0876,-1.2765,-1.3602;1.9451,2.01,-.4501;2.4091,1.2025,-.7312;1.2974,2.214,-1.1657;-.3986,-2.2503,2.1269;-.9361,-1.5375,1.7343;-.6729,-3.0544,1.6753;-1.4625,-.3788,-.5335;-.1008,-.6217,-.8873;-2.2117,-1.5342,-.6599;-1.9644,.6499,-1.3697; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF8 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 51 825.7661767625 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) -0.0272429153 0.000000 1.040256 0.000000 1.048123 1.668592 0.000000 2.887371 1.979713 2.993790 0.000000 4.146027 4.796672 3.387905 5.438442 0.000000 4.033469 4.666468 3.477794 5.341848 0.974715 0.000000 2.592905 2.932914 3.089116 4.020807 4.154015 3.467227 0.000000 1.011023 1.626336 1.664066 3.233634 3.920317 3.579484 1.593011 0.000000 4.820416 5.570039 4.080154 6.350412 0.961106 1.553793 4.793233 4.591744 0.000000 3.204193 3.672905 3.756434 4.930999 4.575998 3.832501 0.962958 2.213756 5.066231 0.000000 2.529202 1.498278 2.958739 0.973309 5.785314 5.624275 3.754723 2.894286 6.652675 4.577438 0.000000 2.910623 1.989715 3.489475 1.564736 6.043115 5.725874 3.401672 2.953046 6.918349 4.188740 0.983924 0.000000 3.586227 3.136631 3.133565 1.953324 4.307322 4.355997 4.392541 3.796270 5.247319 5.344033 2.848552 3.255999 0.000000 3.476029 3.158956 3.102480 2.300404 3.843618 3.708191 3.707802 3.422073 4.804261 4.648727 3.045476 3.203478 0.975217 0.000000 4.547461 4.069349 4.059200 2.642959 4.830670 4.920257 5.223959 4.740120 5.752471 6.175297 3.601252 3.957674 0.962271 1.557782 0.000000 2.509394 2.916180 1.466070 3.536112 2.698539 3.151590 4.109745 2.969127 3.392856 4.806936 3.857682 4.476321 2.859212 2.970133 3.596508 0.000000 2.876069 2.959211 1.959391 2.989592 3.080584 3.464388 4.313295 3.303126 3.895579 5.128936 3.528742 4.157032 1.975541 2.252797 2.646056 0.972812 0.000000 3.003371 3.557189 2.027867 4.203964 1.722146 2.281073 4.021750 3.178056 2.421211 4.639988 4.548506 5.028209 3.267604 3.133959 3.927712 0.986521 1.564570 0.000000 3.715559 3.153570 4.426178 3.172018 6.384301 5.811359 2.840925 3.253432 7.205753 3.410908 2.730204 1.785821 4.377379 3.942649 5.026028 5.503005 5.288950 5.800607 0.000000 3.260165 2.960918 3.962251 3.410427 5.669831 5.036879 1.898449 2.589571 6.439771 2.446574 3.004044 2.228974 4.351611 3.782846 5.082673 5.065266 4.977553 5.241363 0.975228 0.000000 4.531531 3.980731 5.142356 3.679047 6.728106 6.092584 3.324569 4.000251 7.562967 3.862306 3.427816 2.471925 4.638397 4.118243 5.149398 6.084362 5.780252 6.301589 0.962219 1.540753 0.000000 3.498580 3.757492 3.612905 4.287574 3.553889 2.724450 1.484936 2.622659 4.250214 2.038214 4.345915 3.994089 4.050154 3.163608 4.710899 4.162293 4.186710 3.839182 3.422218 2.600442 3.558251 0.000000 3.246332 3.274535 3.106428 3.282067 3.273217 2.720849 2.320688 2.697099 4.162184 3.168288 3.618218 3.448643 2.673225 1.752035 3.289134 3.361927 3.106699 3.173921 3.438934 2.899851 3.579476 1.427702 0.000000 4.666929 4.751305 4.898373 4.986999 4.749071 3.862946 2.363032 3.766533 5.403066 2.658545 5.035634 4.454295 4.837580 3.904305 5.351603 5.466658 5.370892 5.159363 3.400899 2.712797 3.183105 1.382867 2.310927 0.000000 4.093180 4.622245 3.977193 5.349045 2.755007 1.792162 2.378144 3.274401 3.222527 2.553210 5.459850 5.255791 4.787359 3.930710 5.406883 4.240215 4.454255 3.623157 4.805066 3.934044 4.966116 1.417563 2.307103 2.309876 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:.482,-1.2234,-1.7152;1.3281,-1.4667,-1.1612;-.3187,-1.7183,-1.2543;1.9813,-1.9231,.6511;-3.2289,-.5109,-.0089;-2.8021,.3653,.0052;.3439,1.2957,-1.1167;.3549,-.2305,-1.573;-4.0878,-.3943,-.4243;.1823,1.9659,-1.789;2.4353,-1.6766,-.1738;2.8083,-.7786,-.0234;.3923,-2.0022,1.7843;.1491,-1.0588,1.7409;.36,-2.2593,2.711;-1.3452,-2.3916,-.4528;-.9379,-2.5251,.4205;-2.1099,-1.7858,-.306;2.9739,.9985,-.0846;2.1257,1.2976,-.4615;3.1326,1.5712,.6722;-.3849,1.6153,.137;-.2568,.4573,.9622;.1654,2.7203,.7602;-1.7606,1.8166,-.1393; 0.7139184 0.6866886 0.4588771 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= 2.81D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.037620124029 -860.076005442044 -0.038385318015 -860.076195261835 -0.000189819791 -860.076484931533 -0.000289669698 -860.076502262343 -0.000017330810 -860.076503575039 -0.000001312696 -860.076503673988 -0.000000098949 -860.076503688687 -0.000000014698 -860.076503688724 -0.000000000038 -860.076503688855 -0.000000000131 -860.076503689 10 8.572723697769e+02 -3.691875919001e+03 1.148788111688e+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. PT1612.500S Mon Apr 24 21:45:28 2023 -24.65069 -24.64523 -24.63122 -19.18776 -19.16641 -19.14602 -19.14524 -19.14512 -19.14477 -19.13989 -6.85130 -1.19821 -1.15867 -1.14996 -1.09455 -1.05484 -1.04131 -1.03545 -1.02964 -1.02577 -1.01866 -0.59788 -0.59325 -0.58298 -0.57265 -0.56049 -0.55994 -0.55658 -0.54662 -0.52730 -0.50022 -0.49890 -0.46173 -0.44609 -0.44003 -0.43118 -0.42439 -0.41804 -0.41168 -0.40781 -0.39866 -0.39005 -0.38910 -0.36964 -0.36834 -0.36141 -0.34752 -0.34640 -0.34023 -0.33909 -0.33288 -0.02153 0.00030 0.00729 0.03141 0.04085 0.06771 0.07286 0.07455 0.09406 0.09780 0.10024 0.11327 0.12761 0.13047 0.13501 0.13991 0.14749 0.15145 0.15545 0.16503 0.17258 0.17639 0.18055 0.19002 0.19774 0.21021 0.21145 0.21380 0.21606 0.22217 0.22345 0.23272 0.23676 0.24591 0.25039 0.25428 0.26054 0.26329 0.26816 0.27168 0.28192 0.28671 0.28946 0.29814 0.29959 0.30596 0.31681 0.32638 0.33740 0.34136 0.35753 0.37438 0.37721 0.38417 0.39558 0.41116 0.42398 0.42827 0.43353 0.44902 0.46258 0.46769 0.47413 0.48314 0.48644 0.49081 0.50461 0.50772 0.51308 0.52149 0.52913 0.54187 0.54598 0.55034 0.56248 0.56830 0.58204 0.58658 0.59180 0.60366 0.61359 0.63981 0.64832 0.65960 0.68065 0.68385 0.69205 0.69947 0.72503 0.73022 0.73479 0.74278 0.74858 0.76990 0.77663 0.80140 0.80576 0.81215 0.82946 0.83999 0.84612 0.86098 0.87417 0.88192 0.88672 0.89958 0.90965 0.91535 0.91713 0.92881 0.93412 0.95015 0.95484 0.96297 0.96846 0.97282 0.97937 0.98556 1.00960 1.01218 1.01593 1.03183 1.03470 1.04251 1.04750 1.06329 1.07542 1.07976 1.09365 1.10623 1.11442 1.11869 1.12644 1.13668 1.14833 1.15410 1.16669 1.17324 1.17914 1.18523 1.20991 1.21357 1.22259 1.23778 1.24786 1.25057 1.25301 1.26228 1.27898 1.28084 1.29338 1.30193 1.31516 1.32709 1.33515 1.34494 1.35600 1.36621 1.37024 1.38362 1.38636 1.39800 1.40642 1.41127 1.42836 1.43412 1.44299 1.44693 1.45678 1.46535 1.47177 1.47872 1.50450 1.51364 1.52844 1.53467 1.55231 1.56994 1.57544 1.57998 1.59692 1.60106 1.61887 1.63431 1.64350 1.65912 1.66521 1.69927 1.70741 1.71849 1.72988 1.75072 1.76728 1.77450 1.78085 1.78675 1.82385 1.83457 1.85482 1.87359 1.88845 1.89578 1.91724 1.94490 1.97967 1.99846 2.02180 2.03573 2.04623 2.09597 2.12286 2.14956 2.18073 2.18603 2.21739 2.26617 2.28357 2.29640 2.31515 2.36788 2.40137 2.53273 2.55248 2.59225 2.61342 2.65996 2.68264 2.68902 2.71436 2.72284 2.73519 2.75533 2.78996 2.80256 2.82633 2.84820 2.86881 2.87770 2.89542 2.96590 2.97273 2.99370 3.02112 3.05525 3.12929 3.16537 3.16786 3.19372 3.22069 3.22634 3.23372 3.25867 3.27848 3.28919 3.31330 3.33747 3.34387 3.35714 3.36711 3.37750 3.40326 3.40879 3.42059 3.42993 3.43893 3.44906 3.47315 3.47710 3.48524 3.49023 3.50053 3.50754 3.52543 3.53469 3.53947 3.54916 3.56933 3.59775 3.65248 3.76698 3.78493 3.79172 3.80363 3.83027 3.87250 3.89267 3.95529 3.97924 4.00341 4.02644 4.07314 4.07637 4.08532 4.09684 4.10035 4.15597 4.18579 4.19410 4.20086 4.25312 4.26389 4.27187 4.30156 4.30652 4.32201 4.34369 4.37002 4.38866 4.42167 4.60489 4.61420 4.63143 4.63921 4.65173 4.66357 4.67484 4.69001 4.69327 4.69642 4.70249 4.72844 4.74883 4.77084 4.77769 4.78808 4.80454 4.82886 4.84300 4.86872 4.88108 4.90717 4.93682 4.94830 4.95549 4.97744 4.98648 5.01084 5.02300 5.03962 5.05209 5.07277 5.08159 5.09194 5.11157 5.11965 5.12390 5.13709 5.15202 5.16919 5.17303 5.18990 5.20401 5.21499 5.23369 5.23887 5.25892 5.27843 5.28400 5.30435 5.30825 5.32932 5.34066 5.34873 5.36312 5.37331 5.39487 5.40407 5.42914 5.43165 5.45083 5.45828 5.47890 5.49064 5.49635 5.51368 5.51936 5.54212 5.56012 5.58397 5.59405 5.59731 5.61674 5.62269 5.63533 5.64087 5.69493 5.70456 5.71874 5.74324 5.75319 5.76960 5.77766 5.78633 5.80314 5.83176 5.90748 5.92416 5.93731 6.11312 6.41108 6.45757 6.50669 6.52204 6.53651 6.60656 6.64620 6.65039 6.65825 6.66495 6.68351 6.69282 6.71744 6.74018 6.74963 6.76009 6.83049 6.86609 6.89203 6.92403 6.93309 6.95270 6.96108 6.97101 6.97217 6.99622 7.01071 7.02443 7.03500 7.05030 7.08246 7.09893 7.11517 7.16273 7.18611 7.27017 7.35287 7.37832 7.39640 7.45519 7.49004 7.67070 8.02734 8.13592 14.32162 14.35033 14.35792 14.37430 14.38876 14.39071 14.39969 14.40372 14.41073 14.41772 14.42130 14.43537 14.44001 14.44928 14.45287 14.46228 14.46725 14.47804 14.48251 14.50529 14.58252 14.65194 14.65547 14.65864 14.67310 14.67840 14.68501 14.80983 14.87635 14.97795 15.03112 15.03482 15.04984 15.06921 15.07987 16.03509 19.33713 19.35882 19.36866 19.37146 19.38588 19.39485 19.41294 19.44049 19.46029 19.49312 19.49975 19.54656 19.60371 19.62174 19.77426 49.98234 49.99849 50.00486 50.01214 50.04210 50.06802 50.14529 67.00756 67.08142 67.12255 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 -0.788167 0.518636 0.566678 0.318965 -0.627877 0.347647 -0.970121 0.545980 0.238282 0.270191 -0.697002 0.403035 -0.661615 0.402111 0.276135 -0.699327 0.295334 0.440939 -0.624527 0.372400 0.240115 1.039397 -0.396281 -0.440780 -0.370148 -0.00000 -0.7456 -1.4365 0.7208 1.7717 -64.6252 -74.9624 -58.6910 3.8422 7.6314 -11.8088 1.4676 -8.8695 7.4019 3.8422 7.6314 -11.8088 -66.0087 -1.9556 26.5484 9.2242 14.8419 4.7534 3.9460 -5.4688 7.4781 1.4272 -1110.2014 -1249.1297 -346.1864 46.0425 120.5579 5.8554 -84.1027 15.6528 -82.0358 -439.7348 -279.3866 -216.2760 21.9290 8.5809 -3.1155 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0765037 RMSD=2.478e-09 Dipole=0.568612,0.1970365,-0.3517324 Quadrupole=-0.4012145,4.5070088,-4.1057943,-8.0923983,-8.2633399,-1.5736381 PG=C01 [X(B1F3H14O7)] 0 0.7612895516 1.2438708443 1.6256509363 0 1.3013627257 0.3954696346 1.8914888334 0 1.235458112 1.6354353422 0.7768858023 0 2.4002790008 -1.0920671361 1.1851741572 0 0.0115158868 2.3260655164 -2.3057904419 0 -0.7334942245 1.7364605298 -2.0880870271 0 -1.4329044977 0.0822755102 0.877744809 0 -0.1446848331 0.8966936504 1.3413155651 0 -0.3688995479 3.1333489062 -2.66258386 0 -2.296008834 0.4107418995 1.1505986288 0 1.9880870119 -0.9265487659 2.0512177139 0 1.2561766028 -1.5787445009 2.1352130081 0 2.5640605977 -0.7669566254 -0.7339276511 0 1.6274389272 -0.8965119024 -0.9726796635 0 3.0876150249 -1.2765434516 -1.3601689095 0 1.9450753629 2.0099842022 -0.4501094784 0 2.4090808544 1.2024945929 -0.7312202706 0 1.2973722035 2.2140344302 -1.1656989862 0 -0.3985630855 -2.2502534932 2.1268654612 0 -0.9360523912 -1.5374791368 1.7342738346 0 -0.6728691729 -3.054442288 1.6753095042 0 -1.462466682 -0.3788213606 -0.533477876 0 -0.1008033097 -0.6217006489 -0.8873376848 0 -2.2117095684 -1.5342343728 -0.6598765283 0 -1.9644132971 0.649930076 -1.3696619883