Gaussian 16 GINC-BELVIS15 LAMSABHI Optimization 6Agua-BF3 CONF7 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3949,.5356,.1439;1.6038,-.3212,1.2325;.3182,1.3836,.4305;2.5047,1.2466,-.1924;1.0252,-.3625,-1.0357;.5208,-1.2127,-.8066;.5283,.0966,-1.8047;-1.6614,1.7358,-.3884;-1.8323,-.7617,1.5724;-.815,.6033,2.9615;-.4186,.7232,-2.8095;-.0949,1.5451,-3.1846;-.3882,-2.4197,-.4729;-1.1939,-2.0556,-.0465;-1.2106,.9501,-2.2622;.0255,-3.003,.1676;-2.3601,-1.0577,.7864;-3.1658,-1.4551,1.1231;-2.2857,1.2896,-.9695;-2.4869,.4685,-.4947;-.7574,-.3369,2.7757;.1235,-.4388,2.3828; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212257/Gau-19750.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212257/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF7/o #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 6Agua-BF3 CONF7 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 9 10 11 11 13 13 14 15 17 19 21 2 3 4 5 22 6 7 13 11 19 17 21 21 12 15 14 16 17 19 18 20 22 1.401 1.4002 1.3602 1.5279 1.8784 1.0147 1.0243 1.5475 1.5161 0.9626 0.9919 1.6685 0.9602 0.9597 0.9891 0.9816 0.9599 1.7462 1.7153 0.9594 0.9696 0.9699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 11 9 9 14 8 8 15 9 9 10 2 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 15 17 17 17 19 19 19 21 21 21 22 3 4 5 4 5 5 22 6 7 7 12 15 15 14 16 16 19 14 18 18 15 20 20 10 22 22 21 109.026 112.959 106.0494 111.1869 109.143 108.2914 113.3669 116.0075 115.695 107.691 113.723 103.1899 106.8553 106.6469 111.3847 106.8197 164.649 101.14 106.9947 119.4393 98.0574 103.3877 109.3548 110.4981 105.4397 103.6363 163.1844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 5 5 17 13 5 5 17 13 6 7 9 14 6 7 9 14 13 11 21 17 13 11 21 17 2 8 1 1 2 8 1 1 -1 -1 -1 -1 -2 -2 -2 -2 181.6479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.7283 173.464 165.3171 173.6502 186.6855 184.9116 180.5899 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 6 6 16 16 20 14 14 18 18 7 12 11 11 9 10 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 13 13 13 13 15 17 17 17 17 11 11 15 15 21 21 2 2 2 5 5 5 5 5 5 22 11 11 11 11 13 13 13 13 17 17 17 17 19 21 21 21 21 15 15 19 19 22 22 22 22 22 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 9 18 9 18 8 10 22 10 22 19 19 8 20 2 2 18.5516 142.6951 -98.8449 31.6933 159.2815 -85.625 41.9632 153.1991 -79.2126 4.9786 54.0229 -60.4539 -178.22 67.3032 57.7973 -58.1633 -71.1066 172.9328 -66.4663 176.8667 49.1008 -67.5662 107.3124 134.9409 24.4565 -100.2216 149.294 17.2114 -102.972 35.2126 -72.0998 51.6893 -64.4674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 692.9038075097 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.73D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00162 0.00321 0.00463 0.00673 0.00737 0.00900 0.01310 0.01508 0.01657 0.01918 0.02391 0.02609 0.02840 0.03261 0.03514 0.04334 0.04416 0.04661 0.05455 0.05847 0.06348 0.07226 0.07698 0.08318 0.08762 0.08839 0.09019 0.09981 0.10584 0.11175 0.11849 0.11949 0.12608 0.13779 0.14944 0.16296 0.17176 0.17393 0.18616 0.21751 0.22851 0.28161 0.39748 0.42737 0.43116 0.44966 0.48465 0.49114 0.50664 0.52612 0.53098 0.54451 0.55506 0.55541 0.55628 0.55859 0.56368 0.65468 3.05491 -2.68976000e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.66773 2.67395 2.57407 2.89495 3.41101 1.90686 1.91451 2.99077 2.96713 1.83241 1.87510 3.19920 1.81923 1.81731 1.86907 1.85589 1.81865 3.35615 3.27626 1.81852 1.83678 1.84264 1.89924 1.98331 1.83250 1.95015 1.89207 1.90107 1.99533 1.99225 2.02899 1.88688 2.13177 1.78111 1.88082 1.92361 2.00412 1.86637 2.78405 1.80033 1.87268 2.13074 1.69933 1.81409 2.03840 2.06032 1.87597 1.83283 2.92791 3.16531 2.99734 2.93755 2.89621 3.05603 3.32672 3.21890 3.10808 0.20314 2.38801 -1.81952 0.47760 2.69308 -1.55001 0.66547 2.60768 -1.46003 0.81786 1.06914 -1.01348 -3.03625 1.16432 0.96538 -1.14341 -1.28831 2.88609 -1.11269 3.05856 1.01908 -1.09286 1.91492 2.44944 0.42388 -1.57380 2.68382 0.13804 -2.12675 0.58965 -1.32527 0.34392 -1.86401 0.00004 -0.00005 0.00004 0.00004 0.00000 -0.00000 -0.00002 -0.00005 0.00001 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00000 -0.00003 -0.00002 -0.00008 0.00006 -0.00002 0.00000 0.00001 -0.00009 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00001 -0.00008 0.00002 -0.00008 0.00002 -0.00003 -0.00007 0.00008 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00005 0.00002 -0.00000 -0.00012 -0.00081 0.00012 0.00004 -0.00052 -0.00013 -0.00003 0.00005 -0.00054 0.00000 0.00001 -0.00002 0.00006 0.00000 -0.00055 -0.00042 0.00000 -0.00002 0.00006 0.00007 -0.00009 -0.00001 -0.00005 -0.00001 0.00010 -0.00043 0.00007 -0.00013 -0.00012 -0.00042 -0.00000 -0.00015 0.00008 -0.00014 -0.00000 0.00054 0.00002 -0.00007 -0.00009 0.00009 0.00005 -0.00021 0.00031 0.00061 0.00004 -0.00064 -0.00006 -0.00025 0.00029 0.00031 -0.00001 -0.00018 0.00027 -0.00063 -0.00064 -0.00072 -0.00066 0.00007 -0.00016 -0.00000 -0.00023 0.00001 -0.00022 0.00458 -0.00067 -0.00011 -0.00080 -0.00024 -0.00074 -0.00070 -0.00051 -0.00048 0.00095 0.00096 0.00104 0.00105 0.00004 0.00055 -0.00026 0.00028 -0.00053 0.00072 0.00129 -0.00078 -0.00082 -0.00395 -0.00470 0.00009 -0.00021 0.00004 0.00023 -0.00013 0.00002 -0.00007 -0.00011 0.00050 0.00000 0.00004 -0.00020 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00067 0.00033 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00009 0.00011 0.00005 -0.00009 0.00006 -0.00021 -0.00011 -0.00010 -0.00033 0.00018 0.00004 0.00029 -0.00015 0.00001 -0.00030 0.00006 -0.00000 0.00006 0.00000 -0.00005 -0.00018 -0.00016 -0.00012 0.00004 -0.00001 -0.00006 0.00032 -0.00012 -0.00051 0.00004 0.00035 -0.00035 0.00029 -0.00038 -0.00023 -0.00040 0.00002 -0.00044 0.00002 -0.00043 -0.00009 -0.00055 0.00057 0.00062 0.00044 0.00020 0.00002 0.00023 0.00011 0.00061 0.00049 -0.00039 -0.00042 -0.00061 -0.00063 -0.00011 -0.00011 0.00008 0.00013 0.00033 -0.00004 0.00022 -0.00007 0.00004 -0.00024 -0.00000 0.00014 -0.00018 0.00004 0.00011 -0.00094 0.00014 -0.00003 -0.00063 0.00038 -0.00003 0.00009 -0.00074 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00012 -0.00009 0.00001 0.00000 0.00007 0.00009 -0.00010 -0.00010 0.00006 0.00003 0.00001 -0.00037 -0.00015 -0.00024 -0.00022 -0.00074 0.00017 -0.00011 0.00037 -0.00029 0.00001 0.00024 0.00008 -0.00007 -0.00003 0.00009 0.00000 -0.00039 0.00016 0.00050 0.00008 -0.00065 -0.00012 0.00008 0.00016 -0.00020 0.00004 0.00017 -0.00008 -0.00034 -0.00103 -0.00095 -0.00105 0.00009 -0.00060 0.00002 -0.00066 -0.00008 -0.00076 0.00515 -0.00006 0.00033 -0.00061 -0.00022 -0.00051 -0.00059 0.00010 0.00002 0.00056 0.00054 0.00043 0.00042 -0.00007 0.00043 -0.00018 0.00042 -0.00020 0.00068 0.00151 -0.00084 -0.00077 -0.00419 -0.00470 2.66787 2.67376 2.57411 2.89506 3.41007 1.90700 1.91448 2.99014 2.96751 1.83238 1.87519 3.19846 1.81924 1.81733 1.86906 1.85589 1.81866 3.35627 3.27617 1.81853 1.83678 1.84270 1.89933 1.98321 1.83240 1.95021 1.89210 1.90108 1.99496 1.99210 2.02874 1.88667 2.13102 1.78128 1.88071 1.92398 2.00383 1.86638 2.78429 1.80040 1.87261 2.13071 1.69942 1.81409 2.03800 2.06047 1.87646 1.83291 2.92726 3.16519 2.99742 2.93772 2.89602 3.05607 3.32689 3.21882 3.10774 0.20212 2.38706 -1.82057 0.47768 2.69248 -1.54999 0.66480 2.60760 -1.46079 0.82301 1.06909 -1.01315 -3.03685 1.16410 0.96487 -1.14400 -1.28821 2.88610 -1.11213 3.05910 1.01951 -1.09244 1.91485 2.44988 0.42370 -1.57339 2.68362 0.13872 -2.12523 0.58881 -1.32605 0.33973 -1.86871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000029 0.001759 0.000574 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.344678e-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 1 1 1 1 2 5 5 6 7 8 9 9 10 11 11 13 13 14 15 17 19 21 2 3 4 5 22 6 7 13 11 19 17 21 21 12 15 14 16 17 19 18 20 22 1.4117 1.415 1.3621 1.5319 1.805 1.0091 1.0131 1.5826 1.5701 0.9697 0.9923 1.6929 0.9627 0.9617 0.9891 0.9821 0.9624 1.776 1.7337 0.9623 0.972 0.9751 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 11 9 9 14 8 8 15 9 9 10 2 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 15 17 17 17 19 19 19 21 21 21 22 3 4 5 4 5 5 22 6 7 7 12 15 15 14 16 16 19 14 18 18 15 20 20 10 22 22 21 108.8185 113.6352 104.9947 111.7356 108.4075 108.923 114.3241 114.1473 116.2524 108.1105 122.1413 102.0498 107.7632 110.2145 114.8275 106.9349 159.5146 103.1512 107.2964 122.0824 97.3646 103.9395 116.7914 118.0475 107.4851 105.0137 167.7567 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A28 A29 A30 A31 A32 A33 A34 5 5 17 13 5 5 17 6 7 9 14 6 7 9 13 11 21 17 13 11 21 2 8 1 1 2 8 1 -1 -1 -1 -1 -2 -2 -2 181.3588 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 171.7349 168.3095 165.9407 175.0978 190.6068 184.4296 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 6 6 16 16 20 14 14 18 18 7 12 11 11 9 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 13 13 13 13 15 17 17 17 17 11 11 15 15 21 2 2 2 5 5 5 5 5 5 22 11 11 11 11 13 13 13 13 17 17 17 17 19 21 21 21 21 15 15 19 19 22 22 22 22 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 9 18 9 18 8 10 22 10 22 19 19 8 20 2 11.6392 136.8227 -104.2508 27.3643 154.3019 -88.8092 38.1284 149.4091 -83.6533 46.8598 61.2573 -58.0679 -173.9642 66.7106 55.3123 -65.5124 -73.8147 165.3607 -63.7522 175.2426 58.3889 -62.6163 109.717 140.3427 24.2868 -90.1723 153.7717 7.9092 -121.8537 33.7844 -75.9325 19.7051 -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) -0.0227918225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.3949,.5356,.1438;1.6038,-.3212,1.2325;.3182,1.3836,.4305;2.5047,1.2466,-.1924;1.0252,-.3625,-1.0357;.5208,-1.2127,-.8066;.5283,.0966,-1.8047;-1.6614,1.7358,-.3884;-1.8323,-.7617,1.5724;-.815,.6033,2.9615;-.4186,.7232,-2.8095;-.0949,1.5451,-3.1846;-.3882,-2.4197,-.4729;-1.1939,-2.0556,-.0465;-1.2106,.9501,-2.2622;.0255,-3.003,.1676;-2.36,-1.0577,.7864;-3.1657,-1.4551,1.1231;-2.2857,1.2896,-.9695;-2.4869,.4685,-.4947;-.7574,-.3369,2.7757;.1235,-.4388,2.3828; 0.000000 1.401022 0.000000 1.400187 2.280877 0.000000 1.360217 2.302123 2.277580 0.000000 1.527906 2.341150 2.387074 2.342909 0.000000 2.173444 2.474967 2.883062 3.218861 1.014733 0.000000 2.177308 3.248978 2.587759 2.797922 1.024254 1.646347 0.000000 3.326337 4.185682 2.170990 4.199237 3.469779 3.691958 3.080191 0.000000 3.760140 3.480901 3.245124 5.094819 3.889336 3.376495 4.208820 3.179825 0.000000 3.581565 3.113708 2.880847 4.623973 4.505201 4.391070 4.977795 3.636047 2.197227 0.000000 3.470710 4.638739 3.387624 3.958343 2.531668 2.939612 1.516112 2.903721 4.837797 5.785840 0.000000 3.783758 5.087117 3.642149 3.974919 3.083979 3.693075 2.095307 3.210786 5.564964 6.259422 0.959681 0.000000 3.506250 3.358575 3.972438 4.678632 2.558676 1.547506 2.990961 4.347042 3.002984 4.595234 3.916459 4.812402 0.000000 3.667744 3.531422 3.787052 4.960375 2.961347 2.056383 3.269455 3.835377 2.168551 4.032552 3.994600 4.901056 0.981627 0.000000 3.570577 4.663607 3.126536 4.263202 2.868014 3.129486 1.990263 2.081283 4.245068 5.250127 0.989056 1.565139 3.903010 3.734100 0.000000 3.794351 3.288875 4.404147 4.933012 3.069092 2.097505 3.708103 5.060699 3.232443 4.638754 4.789996 5.651186 0.959923 1.558963 4.801861 0.000000 4.129273 4.056295 3.641333 5.471116 3.906788 3.295633 4.048281 3.109946 0.991945 3.142832 4.457670 5.260595 2.707228 1.746232 3.827004 3.139749 0.000000 5.071583 4.903696 4.547010 6.417394 4.839199 4.168141 4.962401 3.837868 1.568658 3.625309 5.268441 6.081689 3.345501 2.369934 4.589900 3.673314 0.959388 0.000000 3.918523 4.750964 2.957854 4.853187 3.700776 3.763592 3.168499 0.962584 3.297640 4.252864 2.681897 3.125990 4.196007 3.637895 1.715317 5.006079 2.932282 3.561794 0.000000 3.934508 4.510041 3.092198 5.060868 3.649340 3.459755 3.308407 1.516208 2.492921 3.841744 3.114614 3.757156 3.570263 2.871165 2.232674 4.336092 1.996602 2.603470 0.969598 0.000000 3.510049 2.820856 3.101180 4.685958 4.207752 3.903110 4.777192 3.889098 1.668512 0.960151 5.695006 6.285406 3.876580 3.333055 5.219410 3.810946 2.654354 3.127581 4.359821 3.786248 0.000000 2.752970 1.878411 2.677815 3.891281 3.536242 3.305966 4.240996 3.948968 2.141582 1.517157 5.348257 5.914342 3.512961 3.201729 5.028383 3.389964 3.016577 3.665926 4.475454 3.989676 0.969928 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.2811,-.8692,-.1127;-.5774,-2.0017,.3175;-.6677,-.3608,-1.2641;-2.6017,-1.1147,-.3269;-1.1605,.1562,1.0136;-.3024,.1244,1.5543;-1.3238,1.1312,.7458;.3461,1.477,-1.8193;2.4428,-.401,-.34;1.7177,-1.8903,-1.7837;-1.3165,2.5777,.2916;-2.0896,2.8256,-.22;1.0702,.1815,2.2666;1.7417,.3485,1.5703;-.5417,2.6177,-.3218;1.2911,-.6615,2.669;2.6146,.4883,.0644;3.5661,.61,.0805;.7515,2.2317,-1.3805;1.4751,1.8339,-.8723;1.9838,-1.918,-.8615;1.1585,-2.114,-.3912; 0.8654839 0.7812464 0.6041825 -24.65338 -24.64889 -24.63148 -19.17152 -19.16812 -19.16340 -19.16085 -19.15509 -19.14596 -6.86448 -1.20840 -1.16550 -1.15632 -1.07775 -1.06558 -1.05406 -1.04817 -1.04155 -1.03203 -0.59727 -0.59467 -0.58771 -0.57613 -0.56969 -0.56771 -0.55611 -0.53493 -0.50812 -0.50077 -0.46657 -0.45692 -0.44146 -0.43032 -0.41978 -0.41641 -0.40964 -0.40796 -0.39184 -0.38468 -0.37316 -0.36906 -0.36451 -0.35630 -0.35477 -0.35228 -0.33913 -0.02840 0.00498 0.01314 0.02050 0.04974 0.06215 0.07158 0.07881 0.09186 0.10692 0.11599 0.12394 0.12975 0.13273 0.13467 0.14236 0.15872 0.15980 0.16681 0.16975 0.18257 0.18908 0.19682 0.20163 0.20567 0.22013 0.22511 0.23345 0.23798 0.24973 0.25190 0.25771 0.26376 0.26931 0.27825 0.28116 0.29177 0.30053 0.30581 0.30917 0.31736 0.32266 0.33450 0.33996 0.35010 0.37960 0.38220 0.38312 0.39785 0.40588 0.43206 0.44903 0.46329 0.47549 0.49054 0.50043 0.50283 0.51747 0.51969 0.53357 0.54071 0.54703 0.55403 0.56892 0.58591 0.59475 0.61214 0.61653 0.62586 0.65154 0.68419 0.75729 0.90465 0.91685 0.92739 0.93536 0.95659 0.97017 0.98871 0.99114 1.00224 1.01316 1.02867 1.03362 1.04013 1.05146 1.05827 1.06858 1.07596 1.08773 1.14396 1.16140 1.20197 1.23677 1.24688 1.25236 1.26439 1.28628 1.29904 1.30927 1.32809 1.33499 1.33898 1.36473 1.37414 1.37884 1.38683 1.40596 1.41500 1.41975 1.43720 1.44308 1.45483 1.46764 1.46971 1.48647 1.51021 1.53283 1.53769 1.54843 1.56720 1.58623 1.59368 1.62188 1.65715 1.67016 1.68429 1.70612 1.71406 1.73812 1.79089 1.80390 1.85179 1.96775 1.97217 1.99343 2.00146 2.00835 2.01742 2.05013 2.07199 2.12585 2.18576 2.20821 2.26375 2.26866 2.30203 2.32803 2.34508 2.35494 2.39371 2.41433 2.51849 2.57603 2.59105 2.59563 2.62346 2.64808 2.67602 2.71207 2.71647 2.77128 2.81209 2.85035 3.03717 3.08363 3.09020 3.09476 3.10378 3.12029 3.12964 3.13917 3.16303 3.17778 3.23931 3.27026 3.27386 3.29210 3.30197 3.31091 3.34035 3.44416 3.60563 3.63951 3.66418 3.70031 3.71538 3.77566 3.78296 3.79912 3.81151 3.81787 3.82810 3.84196 3.85493 3.87399 3.87989 3.89472 3.89933 3.90543 3.92566 3.97242 3.98446 4.10054 4.26985 4.28549 4.39769 4.64705 4.66379 4.95295 4.97055 4.98176 4.98877 5.01773 5.07709 5.31581 5.35670 5.37618 5.38993 5.44289 5.53499 5.59850 5.62402 5.64446 5.64975 5.66672 5.76061 6.31857 6.33620 6.36409 6.40059 6.42174 6.44521 6.48231 6.60726 6.64303 14.57593 49.84561 49.87375 49.88531 49.90034 49.91048 49.94647 66.83264 66.84588 66.85246 1-A. 4.4816 1.0961 -0.1728 4.6169 -55.2711 -67.2333 -58.4910 -8.3333 2.1350 -2.3861 5.0607 -6.9015 1.8408 -8.3333 2.1350 -2.3861 48.9015 -6.6479 -6.0510 -14.9238 33.1455 2.0580 9.1271 -26.2253 -4.6022 7.4421 -837.8587 -944.3101 -446.7965 -1.8881 15.8564 -29.1910 5.8827 3.2062 -13.5795 -304.2955 -233.5535 -231.6951 -15.8481 33.6626 -33.2868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4341,.5408,.1481;1.4859,-.3682,1.227;.3866,1.4637,.3789;2.6176,1.1707,-.0925;1.068,-.3115,-1.0711;.5373,-1.1409,-.8506;.5998,.1695,-1.8298;-1.4052,1.5158,-.2631;-1.9495,-.7942,1.6197;-.8974,.6523,3.0779;-.4238,.7717,-2.857;-.2227,1.5519,-3.3821;-.4065,-2.3683,-.5229;-1.211,-2.0612,-.0506;-1.1949,.989,-2.2769;-.0053,-3.0523,.0225;-2.4424,-1.1291,.8263;-3.2571,-1.5307,1.1442;-2.1289,1.2144,-.8338;-2.4556,.4118,-.3935;-.8167,-.2509,2.7544;.062,-.2908,2.3335; 0.000000 1.411702 0.000000 1.414991 2.298653 0.000000 1.362139 2.321676 2.298947 0.000000 1.531940 2.336413 2.391240 2.357052 0.000000 2.151698 2.411047 2.884180 3.200933 1.009068 0.000000 2.178588 3.227774 2.568788 2.844673 1.013114 1.637127 0.000000 3.030058 3.758784 1.904083 4.041151 3.179395 3.343136 2.878682 0.000000 3.923800 3.483920 3.477829 5.258398 4.071685 3.522324 4.396228 3.029385 0.000000 3.745896 3.185535 3.097080 4.761871 4.691020 4.550498 5.153672 3.487953 2.307705 0.000000 3.540589 4.650295 3.406818 4.129326 2.566790 2.933880 1.570139 2.871403 4.982039 5.954951 0.000000 4.028608 5.277280 3.811020 4.362746 3.237127 3.773251 2.235353 3.335821 5.788265 6.557133 0.961681 0.000000 3.507290 3.262463 4.015833 4.674986 2.589483 1.582649 3.026829 4.018843 3.073963 4.725525 3.912610 4.855641 0.000000 3.715670 3.430978 3.893830 5.010498 3.049046 2.131532 3.379458 3.588535 2.222754 4.153176 4.064605 5.012988 0.982094 0.000000 3.604569 4.615806 3.127225 4.397623 2.875047 3.093753 2.022869 2.092138 4.351172 5.373602 0.989069 1.575900 3.869073 3.776279 0.000000 3.872724 3.298307 4.547002 4.972618 3.140049 2.170264 3.765307 4.786298 3.380850 4.884218 4.805178 5.730360 0.962386 1.562470 4.799396 0.000000 4.274997 4.021332 3.863476 5.633557 4.073287 3.419193 4.242231 3.042712 0.992259 3.260361 4.610305 5.461307 2.738746 1.775996 3.958885 3.206913 0.000000 5.224028 4.884119 4.777973 6.583252 5.010058 4.304517 5.158604 3.832862 1.574304 3.751371 5.416485 6.260774 3.406863 2.428113 4.722861 3.761398 0.962320 0.000000 3.756714 4.451809 2.803695 4.804224 3.550367 3.557623 3.086990 0.969669 3.175905 4.139322 2.682670 3.200224 3.987400 3.490788 1.733723 4.842296 2.889022 3.566608 0.000000 3.929332 4.332444 3.127530 5.138454 3.660346 3.402557 3.384806 1.529411 2.400768 3.812694 3.213480 3.900933 3.456088 2.789689 2.338736 4.263455 1.965367 2.603872 0.971982 0.000000 3.533472 2.765673 3.167175 4.681905 4.265004 3.952438 4.816488 3.545820 1.692943 0.962695 5.717349 6.423367 3.923351 3.361711 5.195613 3.996281 2.670552 3.191639 4.091980 3.610372 0.000000 2.711124 1.805028 2.646596 3.814844 3.550183 3.329744 4.223111 3.486948 2.192898 1.537501 5.320369 6.012055 3.562930 3.230893 4.947054 3.601577 3.040743 3.737383 4.134915 3.777373 0.975082 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.3071,-.8862,-.0588;-.4701,-1.9016,.4523;-.7633,-.417,-1.2779;-2.6066,-1.2694,-.2004;-1.2323,.2451,.9715;-.3704,.2697,1.4957;-1.4173,1.1792,.6256;.3199,1.0995,-1.6684;2.5778,-.3974,-.3125;1.8303,-2.0435,-1.7467;-1.3424,2.6513,.0847;-2.0672,3.0552,-.4016;1.0297,.3913,2.2234;1.751,.4667,1.5611;-.56,2.6099,-.5189;1.2525,-.3484,2.7973;2.7347,.4991,.0828;3.6865,.6394,.1051;.7468,1.9397,-1.4402;1.5398,1.6727,-.9456;1.9919,-1.9066,-.8076;1.1255,-2.0391,-.3802; 0.8848197 0.7657232 0.5995919 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.75D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 1.76319295e+00 4.31234591e-01 -6.79683427e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.003204295 -0.001114958 -0.002780645 -0.001623897 -0.006704044 0.005137955 -0.009872685 0.004260277 0.000299895 0.005537254 0.003326904 -0.002651602 -0.001674728 -0.001752400 -0.002259124 0.001961835 0.003252318 0.000065421 0.002263718 -0.001012159 0.003077284 0.003622839 0.001855439 0.003470763 -0.000012959 0.000312610 0.002353553 -0.000118355 0.003638146 0.001575067 -0.000057254 -0.001452325 -0.000746355 0.000401011 0.002491704 -0.002456815 0.000430399 -0.000112387 -0.001755279 -0.001464904 -0.000124740 0.001033733 -0.001325104 0.001172842 -0.000354633 0.000715900 -0.002828375 0.001589426 0.000631135 0.001275778 -0.004262791 -0.002941274 -0.001145223 0.001172596 -0.000958926 -0.000647816 -0.003208924 -0.001297670 -0.002726884 0.002646566 -0.002150687 -0.002169480 -0.000357087 0.004730055 0.000204774 -0.001589002 0.009872685 0.002691958 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.551696636170 -783.551698024704 -0.000001388533 -783.551698015071 0.000000009633 -783.551698048281 -0.000000033210 -783.551698048550 -0.000000000269 -783.551698048601 -0.000000000051 -783.551698048588 0.000000000013 -783.551698049 7 7.811783066027e+02 -3.242860716032e+03 9.863207566007e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22323.600S Fri Sep 30 01:52:57 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.952046 -0.438664 -0.438452 -0.287630 -0.868473 0.522061 0.525079 0.251771 0.436712 0.259395 -0.669843 0.281991 -0.666905 0.407128 0.381586 0.280958 -0.784744 0.304549 -0.527267 0.335395 -0.547795 0.291101 -0.00000 -24.65831 -24.65376 -24.63766 -19.18053 -19.16602 -19.16122 -19.15600 -19.15065 -19.13458 -6.87331 -1.21045 -1.16888 -1.16118 -1.08173 -1.06068 -1.04799 -1.04151 -1.03809 -1.02126 -0.60454 -0.59869 -0.58518 -0.57306 -0.56661 -0.56407 -0.55330 -0.53028 -0.50938 -0.50405 -0.46320 -0.45582 -0.43974 -0.42722 -0.41982 -0.41367 -0.41003 -0.40536 -0.39342 -0.38878 -0.37543 -0.37199 -0.36198 -0.35573 -0.35068 -0.34961 -0.33093 -0.02509 0.00845 0.01423 0.02189 0.04943 0.06495 0.07448 0.07794 0.09664 0.10729 0.11493 0.12511 0.13049 0.13471 0.13765 0.14470 0.15982 0.16559 0.16725 0.16792 0.18742 0.19282 0.19997 0.20352 0.21188 0.21578 0.22411 0.23315 0.24063 0.24356 0.24942 0.25719 0.26281 0.26732 0.27450 0.27899 0.29094 0.29928 0.30753 0.31164 0.31714 0.32406 0.33635 0.34112 0.35034 0.36600 0.37083 0.38454 0.39083 0.39491 0.42630 0.44730 0.46164 0.48232 0.48764 0.49411 0.50996 0.51949 0.52265 0.53416 0.53844 0.54584 0.55627 0.55779 0.58718 0.59491 0.61326 0.61812 0.63178 0.65892 0.67694 0.76283 0.90374 0.92302 0.93114 0.93767 0.96188 0.97864 0.98375 0.99355 1.01536 1.02194 1.02826 1.03394 1.05422 1.05501 1.06039 1.07379 1.08412 1.09031 1.14188 1.14538 1.21525 1.24019 1.24759 1.25180 1.27016 1.27750 1.29568 1.30606 1.31788 1.33845 1.34745 1.36417 1.37744 1.38359 1.38680 1.40376 1.41186 1.41688 1.43780 1.44230 1.45135 1.46506 1.46752 1.48222 1.50519 1.51875 1.52871 1.54352 1.55781 1.57749 1.60948 1.61565 1.63892 1.65263 1.68272 1.69368 1.73704 1.75393 1.79598 1.81582 1.84064 1.95473 1.97930 1.99585 2.00743 2.01291 2.01968 2.06238 2.09570 2.17376 2.21467 2.21742 2.24591 2.27144 2.28153 2.31405 2.32285 2.35489 2.37177 2.42529 2.49822 2.50578 2.52428 2.55076 2.59836 2.66306 2.67264 2.68826 2.69616 2.74438 2.81358 2.84577 3.04836 3.08574 3.09324 3.10033 3.11318 3.11823 3.13160 3.13875 3.16960 3.18794 3.23489 3.26442 3.27946 3.28654 3.29442 3.31701 3.35040 3.43251 3.63899 3.65342 3.66580 3.70482 3.71616 3.76198 3.77514 3.78955 3.80722 3.82350 3.82558 3.83106 3.84792 3.87523 3.88235 3.89410 3.89954 3.91060 3.92580 3.96455 3.97989 4.08397 4.24858 4.26522 4.37836 4.63970 4.65489 4.94758 4.96835 4.98393 4.98858 5.02039 5.06993 5.31616 5.35730 5.37151 5.38785 5.44176 5.50273 5.60912 5.62011 5.63864 5.64515 5.67577 5.72633 6.31571 6.34127 6.35737 6.39495 6.42952 6.43887 6.48603 6.61569 6.65582 14.55465 49.84207 49.86600 49.88291 49.89863 49.91027 49.94031 66.83309 66.83886 66.84875 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.946388 -0.422749 -0.437414 -0.261127 -0.841136 0.512214 0.498376 0.253821 0.431685 0.269022 -0.653833 0.284954 -0.660193 0.401248 0.366248 0.279654 -0.776013 0.306992 -0.551377 0.340667 -0.587064 0.299635 -0.00000 1.73258875e+00 4.77757317e-01 6.79976916e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4038 1.2143 0.1728 4.5714 -53.6774 -65.1414 -58.0016 -8.6572 2.2966 -0.8124 5.2627 -6.2013 0.9385 -8.6572 2.2966 -0.8124 55.3906 3.0462 7.6211 -15.6229 34.4798 -0.4779 10.8728 -27.0388 -13.2318 10.6498 -845.6016 -863.2695 -423.4939 -4.9614 15.7281 -42.4974 -2.0438 13.9979 -2.4669 -295.9087 -231.2267 -225.8201 -10.6218 23.2417 -36.7962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.551698 2.04E-9 3.206E-5 -5.008116,3.1122755,1.8958405,1.0446631,-5.4500913,-3.6411566 C01 [X(B1F3H12O6)] -1.5962116 -0.7338314 0.3851488 -0.000085863 0.000100167 0.000029005 -0.000026928 -0.000050188 0.000004428 0.000026039 -0.000046945 -0.000001099 0.000039684 0.000012210 -0.000015107 0.000022074 -0.000037510 -0.000081858 -0.000015772 -0.000039308 0.000030465 0.000038384 0.000024239 0.000031510 0.000017139 -0.000002526 0.000008274 0.000023394 0.000011230 0.000046068 -0.000007979 0.000001556 0.000002005 -0.000035403 -0.000000114 -0.000037958 0.000029232 0.000005388 0.000013618 0.000001106 0.000049924 -0.000000868 -0.000000566 -0.000026537 -0.000019900 -0.000029383 -0.000017774 -0.000010902 0.000010880 0.000001786 0.000001195 -0.000001975 0.000014996 -0.000027138 -0.000008035 0.000004075 0.000001395 -0.000012212 0.000008282 0.000006143 -0.000000317 -0.000019648 0.000013509 -0.000024549 -0.000028310 -0.000063053 0.000041052 0.000035007 0.000070266 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4341,.5408,.1481;1.4859,-.3682,1.227;.3866,1.4637,.3789;2.6176,1.1707,-.0925;1.068,-.3115,-1.0711;.5373,-1.1409,-.8506;.5998,.1695,-1.8298;-1.4052,1.5158,-.2631;-1.9495,-.7942,1.6197;-.8974,.6523,3.0779;-.4238,.7717,-2.857;-.2227,1.5519,-3.3821;-.4065,-2.3683,-.5229;-1.211,-2.0612,-.0506;-1.1949,.989,-2.2769;-.0053,-3.0523,.0225;-2.4424,-1.1291,.8263;-3.2571,-1.5307,1.1442;-2.1289,1.2144,-.8338;-2.4556,.4118,-.3935;-.8167,-.2509,2.7544;.062,-.2908,2.3335; Gaussian 16 GINC-BELVIS15 LAMSABHI Optimization 6Agua-BF3 CONF7 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4341,.5408,.1481;1.4859,-.3682,1.227;.3866,1.4637,.3789;2.6176,1.1707,-.0925;1.068,-.3115,-1.0711;.5373,-1.1409,-.8506;.5998,.1695,-1.8298;-1.4052,1.5158,-.2631;-1.9495,-.7942,1.6197;-.8974,.6523,3.0779;-.4238,.7717,-2.857;-.2227,1.5519,-3.3821;-.4065,-2.3683,-.5229;-1.211,-2.0612,-.0506;-1.1949,.989,-2.2769;-.0053,-3.0523,.0225;-2.4424,-1.1291,.8263;-3.2571,-1.5307,1.1442;-2.1289,1.2144,-.8338;-2.4556,.4118,-.3935;-.8167,-.2509,2.7544;.062,-.2908,2.3335; Optimization 6Agua-BF3 CONF7 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF7/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 9 10 11 11 13 13 14 15 17 19 21 2 3 4 5 22 6 7 13 11 19 17 21 21 12 15 14 16 17 19 18 20 22 1.4117 1.415 1.3621 1.5319 1.805 1.0091 1.0131 1.5826 1.5701 0.9697 0.9923 1.6929 0.9627 0.9617 0.9891 0.9821 0.9624 1.776 1.7337 0.9623 0.972 0.9751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 11 9 9 14 8 8 15 9 9 10 2 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 15 17 17 17 19 19 19 21 21 21 22 3 4 5 4 5 5 22 6 7 7 12 15 15 14 16 16 19 14 18 18 15 20 20 10 22 22 21 108.8185 113.6352 104.9947 111.7356 108.4075 108.923 114.3241 114.1473 116.2524 108.1105 122.1413 102.0498 107.7632 110.2145 114.8275 106.9349 159.5146 103.1512 107.2964 122.0824 97.3646 103.9395 116.7914 118.0475 107.4851 105.0137 167.7567 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 5 5 17 13 5 5 17 13 6 7 9 14 6 7 9 14 13 11 21 17 13 11 21 17 2 8 1 1 2 8 1 1 -1 -1 -1 -1 -2 -2 -2 -2 181.3588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.7349 168.3095 165.9407 175.0978 190.6068 184.4296 178.08 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 6 6 16 16 20 14 14 18 18 7 12 11 11 9 10 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 13 13 13 13 15 17 17 17 17 11 11 15 15 21 21 2 2 2 5 5 5 5 5 5 22 11 11 11 11 13 13 13 13 17 17 17 17 19 21 21 21 21 15 15 19 19 22 22 22 22 22 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 9 18 9 18 8 10 22 10 22 19 19 8 20 2 2 11.6392 136.8227 -104.2508 27.3643 154.3019 -88.8092 38.1284 149.4091 -83.6533 46.8598 61.2573 -58.0679 -173.9642 66.7106 55.3123 -65.5124 -73.8147 165.3607 -63.7522 175.2426 58.3889 -62.6163 109.717 140.3427 24.2868 -90.1723 153.7717 7.9092 -121.8537 33.7844 -75.9325 19.7051 -106.7998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00056 0.00115 0.00151 0.00299 0.00337 0.00427 0.00641 0.00735 0.00775 0.01035 0.01126 0.01228 0.01312 0.01427 0.01591 0.01655 0.01793 0.02038 0.02135 0.02348 0.02469 0.02660 0.02796 0.03051 0.03228 0.03551 0.04108 0.04626 0.05820 0.06101 0.06492 0.06749 0.07188 0.08066 0.08482 0.09454 0.10072 0.11689 0.13855 0.15767 0.17512 0.23540 0.26135 0.29496 0.37535 0.37829 0.41496 0.42946 0.44467 0.45911 0.48702 0.49103 0.50595 0.53841 0.53867 0.53923 0.54146 0.60515 1.19496 Angle between quadratic step and forces= 81.37 degrees. 1 2 3 0.00265062 0.00004511 0.00000001 0.00008201 0.00000716 0.00000716 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.66773 2.67395 2.57407 2.89495 3.41101 1.90686 1.91451 2.99077 2.96713 1.83241 1.87510 3.19920 1.81923 1.81731 1.86907 1.85589 1.81865 3.35615 3.27626 1.81852 1.83678 1.84264 1.89924 1.98331 1.83250 1.95015 1.89207 1.90107 1.99533 1.99225 2.02899 1.88688 2.13177 1.78111 1.88082 1.92361 2.00412 1.86637 2.78405 1.80033 1.87268 2.13074 1.69933 1.81409 2.03840 2.06032 1.87597 1.83283 2.92791 3.16531 2.99734 2.93755 2.89621 3.05603 3.32672 3.21890 3.10808 0.20314 2.38801 -1.81952 0.47760 2.69308 -1.55001 0.66547 2.60768 -1.46003 0.81786 1.06914 -1.01348 -3.03625 1.16432 0.96538 -1.14341 -1.28831 2.88609 -1.11269 3.05856 1.01908 -1.09286 1.91492 2.44944 0.42388 -1.57380 2.68382 0.13804 -2.12675 0.58965 -1.32527 0.34392 -1.86401 0.00004 -0.00005 0.00004 0.00004 0.00000 -0.00000 -0.00002 -0.00005 0.00001 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00000 -0.00003 -0.00002 -0.00008 0.00006 -0.00002 0.00000 0.00001 -0.00009 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00001 -0.00008 0.00002 -0.00008 0.00002 -0.00003 -0.00007 0.00008 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 -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 0.00017 -0.00034 0.00013 0.00034 0.00111 0.00037 -0.00026 -0.00170 0.00210 0.00001 0.00018 -0.00129 0.00000 0.00004 -0.00008 -0.00002 0.00003 0.00015 0.00194 0.00001 0.00005 -0.00003 0.00005 -0.00003 -0.00019 0.00010 0.00014 -0.00008 0.00057 -0.00077 -0.00045 -0.00018 -0.00282 -0.00037 -0.00040 0.00046 -0.00146 -0.00012 -0.00090 0.00149 -0.00004 0.00052 -0.00051 -0.00022 0.00112 -0.00066 0.00098 0.00029 -0.00542 -0.00049 0.00028 0.00132 -0.00026 0.00063 0.00053 -0.00158 -0.00031 -0.00594 -0.00579 -0.00603 0.00023 -0.00118 0.00021 -0.00121 0.00005 -0.00136 0.02130 -0.00400 -0.00145 -0.00552 -0.00297 -0.00243 -0.00160 -0.00133 -0.00050 0.00155 -0.00021 -0.00006 -0.00182 -0.00020 -0.00039 -0.00134 0.00164 0.00069 0.00615 0.00992 -0.00530 -0.00510 -0.01648 -0.01642 0.00018 -0.00034 0.00013 0.00034 0.00112 0.00036 -0.00026 -0.00171 0.00210 0.00001 0.00018 -0.00129 0.00000 0.00004 -0.00008 -0.00002 0.00003 0.00015 0.00194 0.00001 0.00005 -0.00003 0.00004 -0.00002 -0.00018 0.00010 0.00014 -0.00009 0.00055 -0.00077 -0.00045 -0.00017 -0.00282 -0.00037 -0.00040 0.00047 -0.00147 -0.00012 -0.00090 0.00149 -0.00003 0.00051 -0.00051 -0.00022 0.00112 -0.00066 0.00099 0.00027 -0.00542 -0.00050 0.00028 0.00131 -0.00024 0.00065 0.00053 -0.00158 -0.00029 -0.00594 -0.00580 -0.00604 0.00023 -0.00118 0.00020 -0.00121 0.00005 -0.00136 0.02131 -0.00400 -0.00145 -0.00551 -0.00297 -0.00243 -0.00159 -0.00134 -0.00050 0.00156 -0.00020 -0.00006 -0.00182 -0.00020 -0.00038 -0.00132 0.00164 0.00070 0.00615 0.00992 -0.00530 -0.00510 -0.01647 -0.01641 2.66791 2.67360 2.57420 2.89529 3.41212 1.90722 1.91425 2.98906 2.96924 1.83242 1.87528 3.19791 1.81923 1.81735 1.86899 1.85587 1.81867 3.35629 3.27820 1.81853 1.83683 1.84261 1.89928 1.98328 1.83232 1.95025 1.89221 1.90098 1.99588 1.99147 2.02854 1.88671 2.12895 1.78073 1.88042 1.92408 2.00265 1.86625 2.78315 1.80182 1.87264 2.13125 1.69882 1.81386 2.03951 2.05966 1.87696 1.83311 2.92248 3.16481 2.99762 2.93887 2.89597 3.05668 3.32725 3.21732 3.10779 0.19720 2.38221 -1.82556 0.47782 2.69189 -1.54981 0.66426 2.60773 -1.46139 0.83916 1.06515 -1.01493 -3.04176 1.16135 0.96295 -1.14500 -1.28965 2.88559 -1.11112 3.05836 1.01902 -1.09468 1.91472 2.44907 0.42257 -1.57216 2.68452 0.14419 -2.11683 0.58435 -1.33037 0.32745 -1.88042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000029 0.007232 0.002654 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.740576e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 691.8326636139 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0227088336 0.000000 1.411702 0.000000 1.414991 2.298653 0.000000 1.362139 2.321676 2.298947 0.000000 1.531940 2.336413 2.391240 2.357052 0.000000 2.151698 2.411047 2.884180 3.200933 1.009068 0.000000 2.178588 3.227774 2.568788 2.844673 1.013114 1.637127 0.000000 3.030058 3.758784 1.904083 4.041151 3.179395 3.343136 2.878682 0.000000 3.923800 3.483920 3.477829 5.258398 4.071685 3.522324 4.396228 3.029385 0.000000 3.745896 3.185535 3.097080 4.761871 4.691020 4.550498 5.153672 3.487953 2.307705 0.000000 3.540589 4.650295 3.406818 4.129326 2.566790 2.933880 1.570139 2.871403 4.982039 5.954951 0.000000 4.028608 5.277280 3.811020 4.362746 3.237127 3.773251 2.235353 3.335821 5.788265 6.557133 0.961681 0.000000 3.507290 3.262463 4.015833 4.674986 2.589483 1.582649 3.026829 4.018843 3.073963 4.725525 3.912610 4.855641 0.000000 3.715670 3.430978 3.893830 5.010498 3.049046 2.131532 3.379458 3.588535 2.222754 4.153176 4.064605 5.012988 0.982094 0.000000 3.604569 4.615806 3.127225 4.397623 2.875047 3.093753 2.022869 2.092138 4.351172 5.373602 0.989069 1.575900 3.869073 3.776279 0.000000 3.872724 3.298307 4.547002 4.972618 3.140049 2.170264 3.765307 4.786298 3.380850 4.884218 4.805178 5.730360 0.962386 1.562470 4.799396 0.000000 4.274997 4.021332 3.863476 5.633557 4.073287 3.419193 4.242231 3.042712 0.992259 3.260361 4.610305 5.461307 2.738746 1.775996 3.958885 3.206913 0.000000 5.224028 4.884119 4.777973 6.583252 5.010058 4.304517 5.158604 3.832862 1.574304 3.751371 5.416485 6.260774 3.406863 2.428113 4.722861 3.761398 0.962320 0.000000 3.756714 4.451809 2.803695 4.804224 3.550367 3.557623 3.086990 0.969669 3.175905 4.139322 2.682670 3.200224 3.987400 3.490788 1.733723 4.842296 2.889022 3.566608 0.000000 3.929332 4.332444 3.127530 5.138454 3.660346 3.402557 3.384806 1.529411 2.400768 3.812694 3.213480 3.900933 3.456088 2.789689 2.338736 4.263455 1.965367 2.603872 0.971982 0.000000 3.533472 2.765673 3.167175 4.681905 4.265004 3.952438 4.816488 3.545820 1.692943 0.962695 5.717349 6.423367 3.923351 3.361711 5.195613 3.996281 2.670552 3.191639 4.091980 3.610372 0.000000 2.711124 1.805028 2.646596 3.814844 3.550183 3.329744 4.223111 3.486948 2.192898 1.537501 5.320369 6.012055 3.562930 3.230893 4.947054 3.601577 3.040743 3.737383 4.134915 3.777373 0.975082 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.3071,-.8862,-.0588;-.4701,-1.9016,.4523;-.7633,-.417,-1.2779;-2.6066,-1.2694,-.2004;-1.2323,.2451,.9715;-.3704,.2697,1.4957;-1.4173,1.1792,.6256;.3199,1.0995,-1.6684;2.5778,-.3974,-.3125;1.8303,-2.0435,-1.7467;-1.3424,2.6513,.0847;-2.0672,3.0552,-.4016;1.0297,.3913,2.2234;1.751,.4667,1.5611;-.56,2.6099,-.5189;1.2525,-.3484,2.7973;2.7347,.4991,.0828;3.6865,.6394,.1051;.7468,1.9397,-1.4402;1.5398,1.6727,-.9456;1.9919,-1.9066,-.8076;1.1255,-2.0391,-.3802; 0.8848197 0.7657232 0.5995919 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.75D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.551698048597 -783.551698049 1 7.811783122249e+02 -3.242860716119e+03 9.863207510652e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.13D+01 1.08D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.07D+00 1.97D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 4.79D-02 1.83D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.11D-04 1.03D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.77D-07 3.62D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.65D-10 9.34D-07. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.48D-13 2.91D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.03D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 382 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.233 -0.991 66.223 0.232 -0.766 61.748 82.021 -0.228 76.487 0.796 -1.830 75.159 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6484S Fri Sep 30 02:06:30 2022 -24.65831 -24.65376 -24.63766 -19.18053 -19.16602 -19.16122 -19.15600 -19.15065 -19.13458 -6.87331 -1.21045 -1.16888 -1.16118 -1.08173 -1.06068 -1.04799 -1.04151 -1.03809 -1.02126 -0.60454 -0.59869 -0.58518 -0.57306 -0.56661 -0.56407 -0.55330 -0.53028 -0.50938 -0.50405 -0.46320 -0.45582 -0.43974 -0.42722 -0.41982 -0.41367 -0.41003 -0.40536 -0.39342 -0.38878 -0.37543 -0.37199 -0.36198 -0.35573 -0.35068 -0.34961 -0.33093 -0.02509 0.00845 0.01423 0.02189 0.04943 0.06495 0.07448 0.07794 0.09664 0.10729 0.11493 0.12511 0.13049 0.13471 0.13765 0.14470 0.15982 0.16559 0.16725 0.16792 0.18742 0.19282 0.19997 0.20352 0.21188 0.21578 0.22411 0.23315 0.24063 0.24356 0.24942 0.25719 0.26281 0.26732 0.27450 0.27899 0.29094 0.29928 0.30753 0.31164 0.31714 0.32406 0.33635 0.34112 0.35034 0.36600 0.37083 0.38454 0.39083 0.39491 0.42630 0.44730 0.46164 0.48232 0.48764 0.49411 0.50996 0.51949 0.52265 0.53416 0.53844 0.54584 0.55627 0.55779 0.58718 0.59491 0.61326 0.61812 0.63178 0.65892 0.67694 0.76283 0.90374 0.92302 0.93114 0.93767 0.96188 0.97864 0.98375 0.99355 1.01536 1.02194 1.02826 1.03394 1.05422 1.05501 1.06039 1.07379 1.08412 1.09031 1.14188 1.14538 1.21525 1.24019 1.24759 1.25180 1.27016 1.27750 1.29568 1.30606 1.31788 1.33845 1.34745 1.36417 1.37744 1.38359 1.38680 1.40376 1.41186 1.41688 1.43780 1.44230 1.45135 1.46506 1.46752 1.48222 1.50519 1.51875 1.52871 1.54352 1.55781 1.57749 1.60948 1.61565 1.63892 1.65263 1.68272 1.69368 1.73704 1.75393 1.79598 1.81582 1.84064 1.95473 1.97930 1.99585 2.00743 2.01291 2.01968 2.06238 2.09570 2.17376 2.21467 2.21742 2.24591 2.27144 2.28153 2.31405 2.32285 2.35489 2.37177 2.42529 2.49822 2.50578 2.52428 2.55076 2.59836 2.66306 2.67264 2.68826 2.69616 2.74438 2.81358 2.84577 3.04836 3.08574 3.09324 3.10033 3.11318 3.11823 3.13160 3.13875 3.16960 3.18794 3.23489 3.26442 3.27946 3.28654 3.29442 3.31701 3.35040 3.43251 3.63899 3.65342 3.66580 3.70482 3.71616 3.76198 3.77514 3.78955 3.80722 3.82350 3.82558 3.83106 3.84792 3.87523 3.88235 3.89410 3.89954 3.91060 3.92580 3.96455 3.97989 4.08397 4.24858 4.26522 4.37836 4.63970 4.65489 4.94758 4.96835 4.98393 4.98858 5.02039 5.06993 5.31616 5.35730 5.37151 5.38785 5.44176 5.50273 5.60912 5.62011 5.63864 5.64515 5.67577 5.72633 6.31571 6.34127 6.35737 6.39495 6.42952 6.43887 6.48603 6.61569 6.65582 14.55465 49.84207 49.86600 49.88291 49.89863 49.91027 49.94031 66.83309 66.83886 66.84875 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.946388 -0.422749 -0.437415 -0.261127 -0.841136 0.512214 0.498376 0.253821 0.431685 0.269022 -0.653833 0.284954 -0.660193 0.401248 0.366248 0.279654 -0.776013 0.306992 -0.551377 0.340667 -0.587064 0.299635 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.946388 -0.422749 -0.437415 -0.261127 0.169454 -0.002630 0.020710 -0.037336 0.043111 -0.018407 0.00000 1.73258884e+00 4.77757369e-01 6.79974932e-02 7.02330536e+01 -9.90582860e-01 6.62232163e+01 2.31903184e-01 -7.65569440e-01 6.17477524e+01 -5.1330 -0.0010 -0.0005 -0.0004 3.9385 6.5369 39.8422 46.7362 60.0270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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-0.000000560 -0.000026541 -0.000019904 -0.000029400 -0.000017771 -0.000010880 0.000010876 0.000001791 0.000001190 -0.000001971 0.000015000 -0.000027147 -0.000008046 0.000004069 0.000001399 -0.000012211 0.000008284 0.000006138 -0.000000317 -0.000019652 0.000013509 -0.000024554 -0.000028318 -0.000063049 0.000041058 0.000035006 0.000070260 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4341,.5408,.1481;1.4859,-.3682,1.227;.3866,1.4637,.3789;2.6176,1.1707,-.0925;1.068,-.3115,-1.0711;.5373,-1.1409,-.8506;.5998,.1695,-1.8298;-1.4052,1.5158,-.2631;-1.9495,-.7942,1.6197;-.8974,.6523,3.0779;-.4238,.7717,-2.857;-.2227,1.5519,-3.3821;-.4065,-2.3683,-.5229;-1.211,-2.0612,-.0506;-1.1949,.989,-2.2769;-.0053,-3.0523,.0225;-2.4424,-1.1291,.8263;-3.2571,-1.5307,1.1442;-2.1289,1.2144,-.8338;-2.4556,.4118,-.3935;-.8167,-.2509,2.7544;.062,-.2908,2.3335; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4341,.5408,.1481;1.4859,-.3682,1.227;.3866,1.4637,.3789;2.6176,1.1707,-.0925;1.068,-.3115,-1.0711;.5373,-1.1409,-.8506;.5998,.1695,-1.8298;-1.4052,1.5158,-.2631;-1.9495,-.7942,1.6197;-.8974,.6523,3.0779;-.4238,.7717,-2.857;-.2227,1.5519,-3.3821;-.4065,-2.3683,-.5229;-1.211,-2.0612,-.0506;-1.1949,.989,-2.2769;-.0053,-3.0523,.0225;-2.4424,-1.1291,.8263;-3.2571,-1.5307,1.1442;-2.1289,1.2144,-.8338;-2.4556,.4118,-.3935;-.8167,-.2509,2.7544;.062,-.2908,2.3335; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF7 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 691.8326636139 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0227088336 0.000000 1.411702 0.000000 1.414991 2.298653 0.000000 1.362139 2.321676 2.298947 0.000000 1.531940 2.336413 2.391240 2.357052 0.000000 2.151698 2.411047 2.884180 3.200933 1.009068 0.000000 2.178588 3.227774 2.568788 2.844673 1.013114 1.637127 0.000000 3.030058 3.758784 1.904083 4.041151 3.179395 3.343136 2.878682 0.000000 3.923800 3.483920 3.477829 5.258398 4.071685 3.522324 4.396228 3.029385 0.000000 3.745896 3.185535 3.097080 4.761871 4.691020 4.550498 5.153672 3.487953 2.307705 0.000000 3.540589 4.650295 3.406818 4.129326 2.566790 2.933880 1.570139 2.871403 4.982039 5.954951 0.000000 4.028608 5.277280 3.811020 4.362746 3.237127 3.773251 2.235353 3.335821 5.788265 6.557133 0.961681 0.000000 3.507290 3.262463 4.015833 4.674986 2.589483 1.582649 3.026829 4.018843 3.073963 4.725525 3.912610 4.855641 0.000000 3.715670 3.430978 3.893830 5.010498 3.049046 2.131532 3.379458 3.588535 2.222754 4.153176 4.064605 5.012988 0.982094 0.000000 3.604569 4.615806 3.127225 4.397623 2.875047 3.093753 2.022869 2.092138 4.351172 5.373602 0.989069 1.575900 3.869073 3.776279 0.000000 3.872724 3.298307 4.547002 4.972618 3.140049 2.170264 3.765307 4.786298 3.380850 4.884218 4.805178 5.730360 0.962386 1.562470 4.799396 0.000000 4.274997 4.021332 3.863476 5.633557 4.073287 3.419193 4.242231 3.042712 0.992259 3.260361 4.610305 5.461307 2.738746 1.775996 3.958885 3.206913 0.000000 5.224028 4.884119 4.777973 6.583252 5.010058 4.304517 5.158604 3.832862 1.574304 3.751371 5.416485 6.260774 3.406863 2.428113 4.722861 3.761398 0.962320 0.000000 3.756714 4.451809 2.803695 4.804224 3.550367 3.557623 3.086990 0.969669 3.175905 4.139322 2.682670 3.200224 3.987400 3.490788 1.733723 4.842296 2.889022 3.566608 0.000000 3.929332 4.332444 3.127530 5.138454 3.660346 3.402557 3.384806 1.529411 2.400768 3.812694 3.213480 3.900933 3.456088 2.789689 2.338736 4.263455 1.965367 2.603872 0.971982 0.000000 3.533472 2.765673 3.167175 4.681905 4.265004 3.952438 4.816488 3.545820 1.692943 0.962695 5.717349 6.423367 3.923351 3.361711 5.195613 3.996281 2.670552 3.191639 4.091980 3.610372 0.000000 2.711124 1.805028 2.646596 3.814844 3.550183 3.329744 4.223111 3.486948 2.192898 1.537501 5.320369 6.012055 3.562930 3.230893 4.947054 3.601577 3.040743 3.737383 4.134915 3.777373 0.975082 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.3071,-.8862,-.0588;-.4701,-1.9016,.4523;-.7633,-.417,-1.2779;-2.6066,-1.2694,-.2004;-1.2323,.2451,.9715;-.3704,.2697,1.4957;-1.4173,1.1792,.6256;.3199,1.0995,-1.6684;2.5778,-.3974,-.3125;1.8303,-2.0435,-1.7467;-1.3424,2.6513,.0847;-2.0672,3.0552,-.4016;1.0297,.3913,2.2234;1.751,.4667,1.5611;-.56,2.6099,-.5189;1.2525,-.3484,2.7973;2.7347,.4991,.0828;3.6865,.6394,.1051;.7468,1.9397,-1.4402;1.5398,1.6727,-.9456;1.9919,-1.9066,-.8076;1.1255,-2.0391,-.3802; 0.8848197 0.7657232 0.5995919 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.75D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.551698048599 -783.551698049 1 7.811783043300e+02 -3.242860713449e+03 9.863207562905e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT75S Fri Sep 30 02:06:39 2022 -24.65831 -24.65376 -24.63766 -19.18053 -19.16602 -19.16122 -19.15600 -19.15065 -19.13458 -6.87331 -1.21045 -1.16888 -1.16118 -1.08173 -1.06068 -1.04799 -1.04151 -1.03809 -1.02126 -0.60454 -0.59869 -0.58518 -0.57306 -0.56661 -0.56407 -0.55330 -0.53028 -0.50938 -0.50405 -0.46320 -0.45582 -0.43974 -0.42722 -0.41982 -0.41367 -0.41003 -0.40536 -0.39342 -0.38878 -0.37543 -0.37199 -0.36198 -0.35573 -0.35068 -0.34961 -0.33093 -0.02509 0.00845 0.01423 0.02189 0.04943 0.06495 0.07448 0.07794 0.09664 0.10729 0.11493 0.12511 0.13049 0.13471 0.13765 0.14470 0.15982 0.16559 0.16725 0.16792 0.18742 0.19282 0.19997 0.20352 0.21188 0.21578 0.22411 0.23315 0.24063 0.24356 0.24942 0.25719 0.26281 0.26732 0.27450 0.27899 0.29094 0.29928 0.30753 0.31164 0.31714 0.32406 0.33635 0.34112 0.35034 0.36600 0.37083 0.38454 0.39083 0.39491 0.42630 0.44730 0.46164 0.48232 0.48764 0.49411 0.50996 0.51949 0.52265 0.53416 0.53844 0.54584 0.55627 0.55779 0.58718 0.59491 0.61326 0.61812 0.63178 0.65892 0.67694 0.76283 0.90374 0.92302 0.93114 0.93767 0.96188 0.97864 0.98375 0.99355 1.01536 1.02194 1.02826 1.03394 1.05422 1.05501 1.06039 1.07379 1.08412 1.09031 1.14188 1.14538 1.21525 1.24019 1.24759 1.25180 1.27016 1.27750 1.29568 1.30606 1.31788 1.33845 1.34745 1.36417 1.37744 1.38359 1.38680 1.40376 1.41186 1.41688 1.43780 1.44230 1.45135 1.46506 1.46752 1.48222 1.50519 1.51875 1.52871 1.54352 1.55781 1.57749 1.60948 1.61565 1.63892 1.65263 1.68272 1.69368 1.73704 1.75393 1.79598 1.81582 1.84064 1.95473 1.97930 1.99585 2.00743 2.01291 2.01968 2.06238 2.09570 2.17376 2.21467 2.21742 2.24591 2.27144 2.28153 2.31405 2.32285 2.35489 2.37177 2.42529 2.49822 2.50578 2.52428 2.55076 2.59836 2.66306 2.67264 2.68826 2.69616 2.74438 2.81358 2.84577 3.04836 3.08574 3.09324 3.10033 3.11318 3.11823 3.13160 3.13875 3.16960 3.18794 3.23489 3.26442 3.27946 3.28654 3.29442 3.31701 3.35040 3.43251 3.63899 3.65342 3.66580 3.70482 3.71616 3.76198 3.77514 3.78955 3.80722 3.82350 3.82558 3.83106 3.84792 3.87523 3.88235 3.89410 3.89954 3.91060 3.92580 3.96455 3.97989 4.08397 4.24858 4.26522 4.37836 4.63970 4.65489 4.94758 4.96835 4.98393 4.98858 5.02039 5.06993 5.31616 5.35730 5.37151 5.38785 5.44176 5.50273 5.60912 5.62011 5.63864 5.64515 5.67577 5.72633 6.31571 6.34127 6.35737 6.39495 6.42952 6.43887 6.48603 6.61569 6.65582 14.55465 49.84207 49.86600 49.88291 49.89863 49.91027 49.94031 66.83309 66.83886 66.84875 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.946388 -0.422749 -0.437414 -0.261127 -0.841136 0.512214 0.498376 0.253821 0.431685 0.269022 -0.653833 0.284954 -0.660193 0.401248 0.366248 0.279654 -0.776013 0.306992 -0.551377 0.340667 -0.587064 0.299635 -0.00000 4.4038 1.2143 0.1728 4.5714 -53.6774 -65.1414 -58.0016 -8.6572 2.2966 -0.8124 5.2627 -6.2013 0.9385 -8.6572 2.2966 -0.8124 55.3906 3.0462 7.6211 -15.6229 34.4798 -0.4779 10.8728 -27.0388 -13.2318 10.6498 -845.6017 -863.2696 -423.4939 -4.9614 15.7281 -42.4974 -2.0438 13.9979 -2.4669 -295.9087 -231.2267 -225.8201 -10.6218 23.2417 -36.7962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.551698 RMSD=1.467e-09 Dipole=-1.5962115,-0.7338315,0.3851487 Quadrupole=-5.0081157,3.112275,1.8958407,1.0446631,-5.4500913,-3.6411564 PG=C01 [X(B1F3H12O6)] 0 1.4340734573 0.5407831837 0.1481385961 0 1.4859211697 -0.3682454368 1.2269724288 0 0.3866209845 1.4637146546 0.378876851 0 2.6175650169 1.1707459301 -0.0925224843 0 1.0680197223 -0.3115033044 -1.071062499 0 0.5373158442 -1.1409369196 -0.8505842399 0 0.5997599408 0.1695468131 -1.8298270686 0 -1.4052166734 1.5157513476 -0.2631061508 0 -1.9494831944 -0.7942120534 1.6197156485 0 -0.8974030446 0.652271811 3.0779035264 0 -0.4237964321 0.7717261194 -2.8569824269 0 -0.2226918194 1.5518894296 -3.3820849238 0 -0.406523507 -2.3683493614 -0.5228568499 0 -1.2109793865 -2.0612162286 -0.0505977719 0 -1.194863752 0.9889764378 -2.2768835322 0 -0.0052928252 -3.0523240481 0.0224673943 0 -2.442391447 -1.1291432764 0.826343035 0 -3.2571275895 -1.5306802154 1.1442006209 0 -2.1289264385 1.214387775 -0.8337919142 0 -2.4556065985 0.4117724144 -0.3935224686 0 -0.8166889589 -0.2508550419 2.7544384259 0 0.0619557502 -0.290828447 2.3335232327 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4341,.5408,.1481;1.4859,-.3682,1.227;.3866,1.4637,.3789;2.6176,1.1707,-.0925;1.068,-.3115,-1.0711;.5373,-1.1409,-.8506;.5998,.1695,-1.8298;-1.4052,1.5158,-.2631;-1.9495,-.7942,1.6197;-.8974,.6523,3.0779;-.4238,.7717,-2.857;-.2227,1.5519,-3.3821;-.4065,-2.3683,-.5229;-1.211,-2.0612,-.0506;-1.1949,.989,-2.2769;-.0053,-3.0523,.0225;-2.4424,-1.1291,.8263;-3.2571,-1.5307,1.1442;-2.1289,1.2144,-.8338;-2.4556,.4118,-.3935;-.8167,-.2509,2.7544;.062,-.2908,2.3335; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF7 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 691.8326636139 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0227088336 0.000000 1.411702 0.000000 1.414991 2.298653 0.000000 1.362139 2.321676 2.298947 0.000000 1.531940 2.336413 2.391240 2.357052 0.000000 2.151698 2.411047 2.884180 3.200933 1.009068 0.000000 2.178588 3.227774 2.568788 2.844673 1.013114 1.637127 0.000000 3.030058 3.758784 1.904083 4.041151 3.179395 3.343136 2.878682 0.000000 3.923800 3.483920 3.477829 5.258398 4.071685 3.522324 4.396228 3.029385 0.000000 3.745896 3.185535 3.097080 4.761871 4.691020 4.550498 5.153672 3.487953 2.307705 0.000000 3.540589 4.650295 3.406818 4.129326 2.566790 2.933880 1.570139 2.871403 4.982039 5.954951 0.000000 4.028608 5.277280 3.811020 4.362746 3.237127 3.773251 2.235353 3.335821 5.788265 6.557133 0.961681 0.000000 3.507290 3.262463 4.015833 4.674986 2.589483 1.582649 3.026829 4.018843 3.073963 4.725525 3.912610 4.855641 0.000000 3.715670 3.430978 3.893830 5.010498 3.049046 2.131532 3.379458 3.588535 2.222754 4.153176 4.064605 5.012988 0.982094 0.000000 3.604569 4.615806 3.127225 4.397623 2.875047 3.093753 2.022869 2.092138 4.351172 5.373602 0.989069 1.575900 3.869073 3.776279 0.000000 3.872724 3.298307 4.547002 4.972618 3.140049 2.170264 3.765307 4.786298 3.380850 4.884218 4.805178 5.730360 0.962386 1.562470 4.799396 0.000000 4.274997 4.021332 3.863476 5.633557 4.073287 3.419193 4.242231 3.042712 0.992259 3.260361 4.610305 5.461307 2.738746 1.775996 3.958885 3.206913 0.000000 5.224028 4.884119 4.777973 6.583252 5.010058 4.304517 5.158604 3.832862 1.574304 3.751371 5.416485 6.260774 3.406863 2.428113 4.722861 3.761398 0.962320 0.000000 3.756714 4.451809 2.803695 4.804224 3.550367 3.557623 3.086990 0.969669 3.175905 4.139322 2.682670 3.200224 3.987400 3.490788 1.733723 4.842296 2.889022 3.566608 0.000000 3.929332 4.332444 3.127530 5.138454 3.660346 3.402557 3.384806 1.529411 2.400768 3.812694 3.213480 3.900933 3.456088 2.789689 2.338736 4.263455 1.965367 2.603872 0.971982 0.000000 3.533472 2.765673 3.167175 4.681905 4.265004 3.952438 4.816488 3.545820 1.692943 0.962695 5.717349 6.423367 3.923351 3.361711 5.195613 3.996281 2.670552 3.191639 4.091980 3.610372 0.000000 2.711124 1.805028 2.646596 3.814844 3.550183 3.329744 4.223111 3.486948 2.192898 1.537501 5.320369 6.012055 3.562930 3.230893 4.947054 3.601577 3.040743 3.737383 4.134915 3.777373 0.975082 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.3071,-.8862,-.0588;-.4701,-1.9016,.4523;-.7633,-.417,-1.2779;-2.6066,-1.2694,-.2004;-1.2323,.2451,.9715;-.3704,.2697,1.4957;-1.4173,1.1792,.6256;.3199,1.0995,-1.6684;2.5778,-.3974,-.3125;1.8303,-2.0435,-1.7467;-1.3424,2.6513,.0847;-2.0672,3.0552,-.4016;1.0297,.3913,2.2234;1.751,.4667,1.5611;-.56,2.6099,-.5189;1.2525,-.3484,2.7973;2.7347,.4991,.0828;3.6865,.6394,.1051;.7468,1.9397,-1.4402;1.5398,1.6727,-.9456;1.9919,-1.9066,-.8076;1.1255,-2.0391,-.3802; 0.8848197 0.7657232 0.5995919 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 1.75D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.551698048599 -783.551698049 1 7.811783043300e+02 -3.242860713449e+03 9.863207562905e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.5171 164.94 0.0229 0.000 46 47 0.69421 -783.275451200 2 Singlet-A 7.8856 157.23 0.0547 0.000 44 47 0.66828 44 48 -0.12602 44 49 -0.10836 45 47 0.10336 3 Singlet-A 8.0207 154.58 0.0333 0.000 43 47 0.52048 43 49 0.13012 45 47 -0.40330 45 48 -0.13183 4 Singlet-A 8.0823 153.40 0.0350 0.000 42 47 0.16186 43 47 0.41201 45 47 0.47067 45 48 0.21745 46 48 0.10656 5 Singlet-A 8.1543 152.05 0.0628 0.000 42 47 0.65405 42 50 0.11233 43 47 -0.10465 45 47 -0.11344 6 Singlet-A 8.4056 147.50 0.0306 0.000 45 47 -0.18625 45 48 0.10132 46 48 0.64516 46 49 -0.12804 7 Singlet-A 8.6580 143.20 0.0329 0.000 40 47 0.15693 41 47 0.51196 43 47 0.10145 45 47 0.11665 45 48 -0.34516 46 48 0.13037 46 49 -0.12501 8 Singlet-A 8.7236 142.13 0.0095 0.000 41 47 0.36057 45 47 -0.17661 45 48 0.48856 46 48 -0.14661 46 49 -0.21448 9 Singlet-A 8.7451 141.78 0.0050 0.000 41 47 0.20607 45 48 0.11137 46 48 0.11226 46 49 0.63803 10 Singlet-A 8.7939 140.99 0.0011 0.000 40 47 0.66923 41 47 -0.15911 11 Singlet-A 8.8857 139.53 0.0032 0.000 44 47 0.16323 44 48 0.22981 44 49 0.51179 44 50 0.25682 46 50 -0.18572 12 Singlet-A 8.9066 139.21 0.0032 0.000 44 49 0.15593 46 50 0.66350 13 Singlet-A 9.0901 136.40 0.0030 0.000 38 47 0.13314 41 47 0.10701 42 47 0.10797 43 47 -0.14215 43 49 0.50668 43 50 -0.27147 44 49 0.13411 44 50 -0.13451 14 Singlet-A 9.1098 136.10 0.0065 0.000 37 47 -0.10552 38 47 0.26776 39 47 0.57839 43 49 -0.16212 44 48 0.12050 15 Singlet-A 9.1889 134.93 0.0061 0.000 38 47 0.18632 39 47 -0.25907 42 48 0.17256 42 50 -0.26588 43 48 0.29544 43 49 -0.13787 44 48 0.31214 44 50 -0.16991 16 Singlet-A 9.2191 134.49 0.0004 0.000 38 47 0.44052 39 47 -0.15662 42 48 0.14243 42 50 -0.11979 43 48 -0.17538 44 48 -0.39732 44 49 0.13648 17 Singlet-A 9.2570 133.94 0.0073 0.000 43 48 0.57246 44 48 -0.31142 44 49 0.11601 44 50 0.14000 18 Singlet-A 9.2938 133.41 0.0032 0.000 38 47 0.19641 42 48 -0.17366 42 50 0.20384 43 49 0.17140 44 49 -0.13647 45 48 0.11657 45 49 0.51846 19 Singlet-A 9.2953 133.38 0.0051 0.000 38 47 -0.31986 42 48 0.17304 42 50 -0.22683 44 48 -0.15935 44 50 -0.23784 45 49 0.40991 20 Singlet-A 9.3513 132.58 0.0059 0.000 42 48 0.23062 42 50 -0.17056 43 50 -0.15191 44 49 -0.29326 44 50 0.49732 45 50 0.10878 PT6257.300S Fri Sep 30 02:19:42 2022 -24.65831 -24.65376 -24.63766 -19.18053 -19.16602 -19.16122 -19.15600 -19.15065 -19.13458 -6.87331 -1.21045 -1.16888 -1.16118 -1.08173 -1.06068 -1.04799 -1.04151 -1.03809 -1.02126 -0.60454 -0.59869 -0.58518 -0.57306 -0.56661 -0.56407 -0.55330 -0.53028 -0.50938 -0.50405 -0.46320 -0.45582 -0.43974 -0.42722 -0.41982 -0.41367 -0.41003 -0.40536 -0.39342 -0.38878 -0.37543 -0.37199 -0.36198 -0.35573 -0.35068 -0.34961 -0.33093 -0.02509 0.00845 0.01423 0.02189 0.04943 0.06495 0.07448 0.07794 0.09664 0.10729 0.11493 0.12511 0.13049 0.13471 0.13765 0.14470 0.15982 0.16559 0.16725 0.16792 0.18742 0.19282 0.19997 0.20352 0.21188 0.21578 0.22411 0.23315 0.24063 0.24356 0.24942 0.25719 0.26281 0.26732 0.27450 0.27899 0.29094 0.29928 0.30753 0.31164 0.31714 0.32406 0.33635 0.34112 0.35034 0.36600 0.37083 0.38454 0.39083 0.39491 0.42630 0.44730 0.46164 0.48232 0.48764 0.49411 0.50996 0.51949 0.52265 0.53416 0.53844 0.54584 0.55627 0.55779 0.58718 0.59491 0.61326 0.61812 0.63178 0.65892 0.67694 0.76283 0.90374 0.92302 0.93114 0.93767 0.96188 0.97864 0.98375 0.99355 1.01536 1.02194 1.02826 1.03394 1.05422 1.05501 1.06039 1.07379 1.08412 1.09031 1.14188 1.14538 1.21525 1.24019 1.24759 1.25180 1.27016 1.27750 1.29568 1.30606 1.31788 1.33845 1.34745 1.36417 1.37744 1.38359 1.38680 1.40376 1.41186 1.41688 1.43780 1.44230 1.45135 1.46506 1.46752 1.48222 1.50519 1.51875 1.52871 1.54352 1.55781 1.57749 1.60948 1.61565 1.63892 1.65263 1.68272 1.69368 1.73704 1.75393 1.79598 1.81582 1.84064 1.95473 1.97930 1.99585 2.00743 2.01291 2.01968 2.06238 2.09570 2.17376 2.21467 2.21742 2.24591 2.27144 2.28153 2.31405 2.32285 2.35489 2.37177 2.42529 2.49822 2.50578 2.52428 2.55076 2.59836 2.66306 2.67264 2.68826 2.69616 2.74438 2.81358 2.84577 3.04836 3.08574 3.09324 3.10033 3.11318 3.11823 3.13160 3.13875 3.16960 3.18794 3.23489 3.26442 3.27946 3.28654 3.29442 3.31701 3.35040 3.43251 3.63899 3.65342 3.66580 3.70482 3.71616 3.76198 3.77514 3.78955 3.80722 3.82350 3.82558 3.83106 3.84792 3.87523 3.88235 3.89410 3.89954 3.91060 3.92580 3.96455 3.97989 4.08397 4.24858 4.26522 4.37836 4.63970 4.65489 4.94758 4.96835 4.98393 4.98858 5.02039 5.06993 5.31616 5.35730 5.37151 5.38785 5.44176 5.50273 5.60912 5.62011 5.63864 5.64515 5.67577 5.72633 6.31571 6.34127 6.35737 6.39495 6.42952 6.43887 6.48603 6.61569 6.65582 14.55465 49.84207 49.86600 49.88291 49.89863 49.91027 49.94031 66.83309 66.83886 66.84875 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.946388 -0.422749 -0.437414 -0.261127 -0.841136 0.512214 0.498376 0.253821 0.431685 0.269022 -0.653833 0.284954 -0.660193 0.401248 0.366248 0.279654 -0.776013 0.306992 -0.551377 0.340667 -0.587064 0.299635 -0.00000 4.4038 1.2143 0.1728 4.5714 -53.6774 -65.1414 -58.0016 -8.6572 2.2966 -0.8124 5.2627 -6.2013 0.9385 -8.6572 2.2966 -0.8124 55.3906 3.0462 7.6211 -15.6229 34.4798 -0.4779 10.8728 -27.0388 -13.2318 10.6498 -845.6017 -863.2696 -423.4939 -4.9614 15.7281 -42.4974 -2.0438 13.9979 -2.4669 -295.9087 -231.2267 -225.8201 -10.6218 23.2417 -36.7962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.551698 RMSD=1.467e-09 PG=C01 [X(B1F3H12O6)] 0 1.4340734573 0.5407831837 0.1481385961 0 1.4859211697 -0.3682454368 1.2269724288 0 0.3866209845 1.4637146546 0.378876851 0 2.6175650169 1.1707459301 -0.0925224843 0 1.0680197223 -0.3115033044 -1.071062499 0 0.5373158442 -1.1409369196 -0.8505842399 0 0.5997599408 0.1695468131 -1.8298270686 0 -1.4052166734 1.5157513476 -0.2631061508 0 -1.9494831944 -0.7942120534 1.6197156485 0 -0.8974030446 0.652271811 3.0779035264 0 -0.4237964321 0.7717261194 -2.8569824269 0 -0.2226918194 1.5518894296 -3.3820849238 0 -0.406523507 -2.3683493614 -0.5228568499 0 -1.2109793865 -2.0612162286 -0.0505977719 0 -1.194863752 0.9889764378 -2.2768835322 0 -0.0052928252 -3.0523240481 0.0224673943 0 -2.442391447 -1.1291432764 0.826343035 0 -3.2571275895 -1.5306802154 1.1442006209 0 -2.1289264385 1.214387775 -0.8337919142 0 -2.4556065985 0.4117724144 -0.3935224686 0 -0.8166889589 -0.2508550419 2.7544384259 0 0.0619557502 -0.290828447 2.3335232327 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.4341,.5408,.1481;1.4859,-.3682,1.227;.3866,1.4637,.3789;2.6176,1.1707,-.0925;1.068,-.3115,-1.0711;.5373,-1.1409,-.8506;.5998,.1695,-1.8298;-1.4052,1.5158,-.2631;-1.9495,-.7942,1.6197;-.8974,.6523,3.0779;-.4238,.7717,-2.857;-.2227,1.5519,-3.3821;-.4065,-2.3683,-.5229;-1.211,-2.0612,-.0506;-1.1949,.989,-2.2769;-.0053,-3.0523,.0225;-2.4424,-1.1291,.8263;-3.2571,-1.5307,1.1442;-2.1289,1.2144,-.8338;-2.4556,.4118,-.3935;-.8167,-.2509,2.7544;.062,-.2908,2.3335; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF7 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 691.8326636139 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0227088336 0.000000 1.411702 0.000000 1.414991 2.298653 0.000000 1.362139 2.321676 2.298947 0.000000 1.531940 2.336413 2.391240 2.357052 0.000000 2.151698 2.411047 2.884180 3.200933 1.009068 0.000000 2.178588 3.227774 2.568788 2.844673 1.013114 1.637127 0.000000 3.030058 3.758784 1.904083 4.041151 3.179395 3.343136 2.878682 0.000000 3.923800 3.483920 3.477829 5.258398 4.071685 3.522324 4.396228 3.029385 0.000000 3.745896 3.185535 3.097080 4.761871 4.691020 4.550498 5.153672 3.487953 2.307705 0.000000 3.540589 4.650295 3.406818 4.129326 2.566790 2.933880 1.570139 2.871403 4.982039 5.954951 0.000000 4.028608 5.277280 3.811020 4.362746 3.237127 3.773251 2.235353 3.335821 5.788265 6.557133 0.961681 0.000000 3.507290 3.262463 4.015833 4.674986 2.589483 1.582649 3.026829 4.018843 3.073963 4.725525 3.912610 4.855641 0.000000 3.715670 3.430978 3.893830 5.010498 3.049046 2.131532 3.379458 3.588535 2.222754 4.153176 4.064605 5.012988 0.982094 0.000000 3.604569 4.615806 3.127225 4.397623 2.875047 3.093753 2.022869 2.092138 4.351172 5.373602 0.989069 1.575900 3.869073 3.776279 0.000000 3.872724 3.298307 4.547002 4.972618 3.140049 2.170264 3.765307 4.786298 3.380850 4.884218 4.805178 5.730360 0.962386 1.562470 4.799396 0.000000 4.274997 4.021332 3.863476 5.633557 4.073287 3.419193 4.242231 3.042712 0.992259 3.260361 4.610305 5.461307 2.738746 1.775996 3.958885 3.206913 0.000000 5.224028 4.884119 4.777973 6.583252 5.010058 4.304517 5.158604 3.832862 1.574304 3.751371 5.416485 6.260774 3.406863 2.428113 4.722861 3.761398 0.962320 0.000000 3.756714 4.451809 2.803695 4.804224 3.550367 3.557623 3.086990 0.969669 3.175905 4.139322 2.682670 3.200224 3.987400 3.490788 1.733723 4.842296 2.889022 3.566608 0.000000 3.929332 4.332444 3.127530 5.138454 3.660346 3.402557 3.384806 1.529411 2.400768 3.812694 3.213480 3.900933 3.456088 2.789689 2.338736 4.263455 1.965367 2.603872 0.971982 0.000000 3.533472 2.765673 3.167175 4.681905 4.265004 3.952438 4.816488 3.545820 1.692943 0.962695 5.717349 6.423367 3.923351 3.361711 5.195613 3.996281 2.670552 3.191639 4.091980 3.610372 0.000000 2.711124 1.805028 2.646596 3.814844 3.550183 3.329744 4.223111 3.486948 2.192898 1.537501 5.320369 6.012055 3.562930 3.230893 4.947054 3.601577 3.040743 3.737383 4.134915 3.777373 0.975082 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.3071,-.8862,-.0588;-.4701,-1.9016,.4523;-.7633,-.417,-1.2779;-2.6066,-1.2694,-.2004;-1.2323,.2451,.9715;-.3704,.2697,1.4957;-1.4173,1.1792,.6256;.3199,1.0995,-1.6684;2.5778,-.3974,-.3125;1.8303,-2.0435,-1.7467;-1.3424,2.6513,.0847;-2.0672,3.0552,-.4016;1.0297,.3913,2.2234;1.751,.4667,1.5611;-.56,2.6099,-.5189;1.2525,-.3484,2.7973;2.7347,.4991,.0828;3.6865,.6394,.1051;.7468,1.9397,-1.4402;1.5398,1.6727,-.9456;1.9919,-1.9066,-.8076;1.1255,-2.0391,-.3802; 0.8848197 0.7657232 0.5995919 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 4.85D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.556607035889 -783.593479520133 -0.036872484244 -783.593675506881 -0.000195986747 -783.593958531632 -0.000283024751 -783.593975087678 -0.000016556046 -783.593976176407 -0.000001088729 -783.593976270515 -0.000000094108 -783.593976281904 -0.000000011390 -783.593976282007 -0.000000000103 -783.593976282070 -0.000000000063 -783.593976282 10 7.810572957438e+02 -3.243078230790e+03 9.866170039838e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2556.700S Fri Sep 30 02:25:02 2022 -24.65495 -24.64968 -24.63538 -19.17731 -19.16360 -19.15993 -19.15359 -19.14971 -19.13327 -6.86152 -1.20501 -1.16409 -1.15681 -1.07817 -1.05745 -1.04528 -1.03856 -1.03508 -1.01855 -0.60046 -0.59456 -0.58191 -0.57034 -0.56386 -0.56071 -0.54967 -0.52660 -0.50511 -0.50011 -0.46125 -0.45412 -0.43775 -0.42558 -0.41751 -0.41208 -0.40829 -0.40362 -0.39158 -0.38719 -0.37376 -0.37061 -0.36020 -0.35494 -0.34925 -0.34888 -0.33027 -0.02446 0.00803 0.01421 0.02172 0.04863 0.06391 0.07362 0.07660 0.09542 0.10623 0.11479 0.12444 0.12920 0.13323 0.13576 0.14242 0.15686 0.16234 0.16549 0.16730 0.18522 0.19112 0.19477 0.19812 0.20574 0.21100 0.22117 0.22856 0.23467 0.23889 0.24152 0.25311 0.25548 0.25875 0.26523 0.27127 0.28682 0.29051 0.29963 0.30388 0.30710 0.31443 0.32443 0.33112 0.33966 0.35372 0.36677 0.36929 0.37656 0.38119 0.41235 0.41624 0.42906 0.44058 0.44720 0.45816 0.46114 0.48011 0.48113 0.49020 0.49344 0.49941 0.51388 0.52040 0.53173 0.54310 0.54537 0.56429 0.56926 0.58297 0.59525 0.59979 0.61420 0.61828 0.63677 0.64938 0.65739 0.66378 0.68012 0.69533 0.70929 0.72457 0.73751 0.75590 0.77477 0.78547 0.79203 0.80073 0.81165 0.82709 0.83922 0.85130 0.85628 0.86519 0.87859 0.88756 0.90616 0.91267 0.91781 0.94179 0.95124 0.95867 0.97236 0.97668 0.97854 0.99244 0.99710 1.01360 1.02804 1.03525 1.03683 1.05199 1.05660 1.06839 1.08401 1.09205 1.09691 1.10557 1.11709 1.12204 1.12920 1.14326 1.15415 1.16055 1.17842 1.18795 1.19753 1.21689 1.22853 1.23469 1.26174 1.26481 1.27189 1.27964 1.28148 1.29956 1.30342 1.31521 1.31853 1.32530 1.33653 1.35267 1.35765 1.36648 1.36888 1.37475 1.38549 1.39736 1.40220 1.41859 1.42900 1.44614 1.46801 1.48985 1.49367 1.49734 1.50657 1.51337 1.52734 1.54019 1.54879 1.55994 1.56880 1.58949 1.59852 1.60282 1.63077 1.64590 1.65999 1.67017 1.68582 1.69902 1.71553 1.73752 1.75995 1.77204 1.79766 1.81835 1.82851 1.84376 1.87771 1.93802 1.93939 1.98376 2.00692 2.02122 2.04478 2.08274 2.11075 2.16639 2.17858 2.19035 2.19718 2.22587 2.25140 2.28013 2.31967 2.34293 2.40074 2.54330 2.56309 2.57963 2.61434 2.67882 2.69042 2.72200 2.72341 2.74094 2.74193 2.77072 2.77979 2.81350 2.82877 2.86010 2.88841 2.96345 2.98832 3.03451 3.04325 3.11223 3.15120 3.16074 3.16635 3.17876 3.23130 3.25341 3.27386 3.28609 3.31265 3.31662 3.33126 3.34853 3.35969 3.38382 3.39069 3.40840 3.42396 3.43215 3.43519 3.45302 3.46159 3.48740 3.49710 3.51306 3.53482 3.54270 3.58830 3.60630 3.62252 3.63405 3.71849 3.76134 3.77765 3.78446 3.81996 3.89623 3.98418 4.00519 4.00650 4.02732 4.04826 4.09150 4.12041 4.15042 4.16449 4.18036 4.19438 4.20789 4.25421 4.27428 4.29972 4.32140 4.33310 4.36383 4.36873 4.59953 4.61033 4.62133 4.63007 4.63589 4.67122 4.67619 4.68652 4.70154 4.71104 4.72588 4.74682 4.75003 4.77284 4.78868 4.79997 4.80893 4.82316 4.83384 4.85290 4.89389 4.89998 4.94377 4.94654 4.95965 4.96632 5.03175 5.05194 5.06024 5.06762 5.08252 5.09216 5.12032 5.12971 5.14821 5.16072 5.17613 5.18116 5.20007 5.22632 5.23290 5.24474 5.25207 5.26948 5.27488 5.30196 5.31793 5.31934 5.33708 5.35688 5.38971 5.40360 5.41749 5.42426 5.43995 5.45607 5.45982 5.47681 5.50375 5.52938 5.53049 5.55945 5.56274 5.57243 5.57883 5.60059 5.61621 5.65586 5.67495 5.71309 5.71715 5.73667 5.75508 5.76893 5.79516 5.80099 5.81029 5.84425 5.93222 6.08201 6.38645 6.45488 6.48556 6.49938 6.54095 6.59985 6.64960 6.65400 6.65638 6.67162 6.68818 6.73222 6.73910 6.75634 6.79064 6.82577 6.88100 6.89745 6.91515 6.92082 6.93521 6.94705 6.97192 6.97741 7.00357 7.01219 7.02927 7.04364 7.05279 7.08253 7.10092 7.15212 7.18166 7.24749 7.33659 7.36981 7.43632 7.46423 7.49569 7.64034 7.99426 8.04447 14.33854 14.35213 14.36737 14.37517 14.37890 14.38324 14.39653 14.40406 14.41080 14.41902 14.42419 14.43856 14.44610 14.45294 14.45515 14.48553 14.49450 14.57847 14.63889 14.64899 14.65626 14.66380 14.68497 14.77660 14.96232 15.01488 15.02367 15.03776 15.06035 15.08958 16.00996 19.33926 19.35309 19.36527 19.36796 19.38573 19.39302 19.40634 19.43905 19.44906 19.48415 19.50150 19.54729 19.58635 19.60141 19.64399 49.98922 49.99275 50.00149 50.01199 50.03532 50.09757 66.98610 67.06265 67.09619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 1.009235 -0.336700 -0.422353 -0.356954 -0.908800 0.556830 0.527016 0.315312 0.478207 0.233111 -0.677353 0.232564 -0.668859 0.420642 0.430702 0.233163 -0.741669 0.268311 -0.649556 0.325792 -0.582948 0.314308 -0.00000 4.2987 1.3199 0.2873 4.5059 -53.4785 -64.2082 -57.4688 -8.4547 2.1031 -0.7006 4.9067 -5.8230 0.9164 -8.4547 2.1031 -0.7006 54.2103 3.7633 7.7335 -14.8422 33.5121 -0.4864 10.2592 -25.8069 -12.5446 10.1894 -844.9385 -856.9601 -420.3399 -5.8933 14.7982 -41.6729 -2.4118 13.5962 -2.1435 -292.5375 -231.5511 -222.9323 -9.7352 21.5058 -35.5531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5939763 RMSD=2.765e-09 Dipole=-1.5729652,-0.7533329,0.3177564 Quadrupole=-4.9193678,2.920918,1.9984498,0.930185,-5.2260108,-3.4563389 PG=C01 [X(B1F3H12O6)] 0 1.4340734573 0.5407831837 0.1481385961 0 1.4859211697 -0.3682454368 1.2269724288 0 0.3866209845 1.4637146546 0.378876851 0 2.6175650169 1.1707459301 -0.0925224843 0 1.0680197223 -0.3115033044 -1.071062499 0 0.5373158442 -1.1409369196 -0.8505842399 0 0.5997599408 0.1695468131 -1.8298270686 0 -1.4052166734 1.5157513476 -0.2631061508 0 -1.9494831944 -0.7942120534 1.6197156485 0 -0.8974030446 0.652271811 3.0779035264 0 -0.4237964321 0.7717261194 -2.8569824269 0 -0.2226918194 1.5518894296 -3.3820849238 0 -0.406523507 -2.3683493614 -0.5228568499 0 -1.2109793865 -2.0612162286 -0.0505977719 0 -1.194863752 0.9889764378 -2.2768835322 0 -0.0052928252 -3.0523240481 0.0224673943 0 -2.442391447 -1.1291432764 0.826343035 0 -3.2571275895 -1.5306802154 1.1442006209 0 -2.1289264385 1.214387775 -0.8337919142 0 -2.4556065985 0.4117724144 -0.3935224686 0 -0.8166889589 -0.2508550419 2.7544384259 0 0.0619557502 -0.290828447 2.3335232327