Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF69 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.494,1.9333,1.448;1.0727,1.1126,1.7223;.6249,2.0868,.4404;2.4138,-.4033,1.3661;1.8923,-.126,-2.0923;1.1715,-.8149,-2.1254;-1.7881,.9151,1.3482;-.4809,1.6035,1.5225;2.2723,-.0716,-2.9718;-2.4283,.8286,2.0563;1.7062,-.1813,2.0218;1.0011,-.8201,1.8681;-.0127,-1.925,-1.9935;-.7894,-1.6833,-2.5054;-.3031,-1.8091,-1.0726;.5786,2.1135,-1.0854;1.1251,1.4017,-1.4722;-.3305,1.8382,-1.2664;3.4392,-.7514,.0895;2.9815,-.5377,-.7468;3.7196,-1.6652,.0198;-1.9002,-.1376,.3407;-.788,-1.0429,.4903;-3.0703,-.8446,.455;-1.7768,.4391,-.9381; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071809/Gau-19444.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071809/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF69/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 7H2O-BF3/ CONF69 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 20 13 8 10 22 12 14 15 23 17 18 20 21 23 24 25 1.0411 1.0276 1.0319 1.4715 1.5267 0.9899 1.674 0.9976 0.9595 1.8185 1.7794 1.6286 1.4877 0.9585 1.4614 0.9637 0.9611 0.9726 1.8069 0.9772 0.967 0.977 0.9585 1.4418 1.372 1.4082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 6 6 6 9 9 17 8 8 10 2 2 4 6 6 14 13 3 3 17 4 4 20 7 7 7 23 23 24 15 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 17 20 17 20 20 10 22 22 4 12 12 14 15 15 23 17 18 18 20 21 21 23 24 25 24 25 25 22 107.7741 104.7245 103.8215 107.1492 106.6516 107.9096 115.596 117.6311 101.2312 122.8242 118.7795 113.1506 111.7234 103.6183 105.5875 111.9038 102.2714 103.4786 161.7545 111.4648 102.155 104.1429 108.6848 115.6471 106.4637 108.7582 112.2789 108.9305 109.0043 106.4868 111.1892 112.5484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 11 5 1 5 5 1 1 11 5 1 5 5 2 3 4 6 8 17 20 2 3 4 6 8 17 20 11 16 19 13 7 16 19 11 16 19 13 7 16 19 5 4 3 1 6 2 1 5 4 3 1 6 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.4556 173.9904 174.2878 165.8522 175.9739 171.5711 188.996 167.49 186.0251 183.3784 179.5995 190.3354 174.498 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 3 3 8 8 2 2 8 8 9 9 17 17 20 20 6 6 9 9 20 20 6 6 9 9 17 17 2 2 12 12 8 8 8 10 10 10 6 14 13 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 13 13 15 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 15 15 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 14 15 14 15 14 15 3 18 3 18 3 18 4 21 4 21 4 21 20 21 20 21 23 24 25 23 24 25 23 23 22 15 15 15 88.8208 -62.231 -161.1619 47.7863 22.2924 -89.2067 130.0898 18.5907 0.4488 108.954 -107.5253 0.98 -67.7191 -177.1016 57.8965 -51.486 164.1222 54.7397 87.9714 -18.1822 -154.1107 99.7356 -23.7519 -129.9055 -69.2496 53.652 168.578 -68.5204 41.1073 164.0089 -44.081 -162.1031 65.2482 -52.774 48.1023 168.8187 -67.5767 -107.0577 13.6588 137.2633 42.4449 -73.9605 57.0492 -150.072 87.215 -32.8253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 819.0704298955 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.81D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 41 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00076 0.00152 0.00310 0.00426 0.00487 0.00645 0.00815 0.00931 0.01151 0.01330 0.01599 0.01860 0.02189 0.02242 0.03026 0.03170 0.03456 0.03794 0.03842 0.04312 0.04555 0.04690 0.05087 0.05367 0.05698 0.05762 0.06188 0.06432 0.06683 0.07392 0.07584 0.08164 0.08607 0.08947 0.09327 0.09901 0.10044 0.10615 0.11006 0.11441 0.11896 0.12184 0.12700 0.12932 0.15371 0.17489 0.18893 0.19545 0.21901 0.28371 0.33700 0.36491 0.38903 0.40317 0.41778 0.42736 0.47475 0.48924 0.50667 0.50803 0.51286 0.52636 0.54371 0.55026 0.55478 0.55724 0.56169 0.57393 -1.43428967e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1.97215 1.93342 1.93748 2.79947 2.94380 1.86083 3.27134 1.88279 1.81884 3.54693 3.40585 3.16098 2.87772 1.81439 2.75372 1.83425 1.82408 1.84040 3.49562 1.84518 1.84097 1.84949 1.81605 2.74314 2.60029 2.71938 1.85340 1.80191 1.80707 1.87179 1.73168 1.89506 2.08826 2.10503 1.73207 2.21142 2.08029 1.96212 1.94578 1.79264 1.85293 1.96223 1.86241 1.78766 2.76858 2.01756 1.78871 1.83265 1.98425 2.18263 1.87421 1.87715 1.96329 1.92659 1.93404 1.83468 1.92333 1.91228 3.06784 3.11496 2.95443 2.95519 2.85935 3.02829 2.92020 3.33904 2.88978 3.19795 3.15581 3.05684 3.41735 3.06117 2.31000 -1.10286 -2.09651 0.77381 0.54121 -1.40034 2.39208 0.45054 -0.26047 1.67156 -2.10098 -0.16896 -1.34198 3.03087 0.83674 -1.07359 2.59489 0.68456 1.66224 -0.19428 -2.63491 1.79175 -0.25039 -2.10692 -1.00230 1.46442 3.07884 -0.73763 0.76609 -3.05037 -0.96246 2.97191 0.92184 -1.42698 0.90530 3.03974 -1.08729 -2.47701 -0.34257 1.81359 1.22502 -0.83964 0.66846 -2.55101 1.57972 -0.49781 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00011 -0.00000 -0.00009 -0.00001 0.00001 -0.00016 0.00019 0.00017 -0.00016 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00005 0.00001 -0.00005 -0.00002 0.00005 -0.00001 -0.00004 0.00032 0.00002 -0.00006 -0.00005 -0.00011 0.00024 0.00006 0.00009 0.00016 -0.00002 0.00004 -0.00003 0.00025 0.00007 0.00012 -0.00013 0.00003 -0.00003 -0.00014 0.00034 -0.00000 0.00006 -0.00001 -0.00005 -0.00005 -0.00003 0.00007 0.00000 -0.00006 -0.00014 -0.00008 0.00006 0.00000 0.00030 -0.00003 0.00000 -0.00011 -0.00003 -0.00014 0.00015 -0.00012 -0.00021 -0.00168 0.00030 -0.00169 0.00030 0.00007 -0.00001 0.00006 -0.00002 0.00025 0.00015 0.00023 0.00013 0.00084 0.00062 0.00090 0.00069 0.00089 0.00067 -0.00023 -0.00028 -0.00007 -0.00012 -0.00031 -0.00036 -0.00008 0.00022 0.00003 0.00033 0.00022 0.00052 -0.00017 -0.00043 -0.00013 -0.00039 -0.00031 -0.00033 -0.00028 0.00135 0.00132 0.00137 -0.00241 -0.00250 0.00221 -0.00032 -0.00031 -0.00036 -0.00007 0.00002 -0.00003 0.00022 -0.00017 0.00002 -0.00014 -0.00002 -0.00001 0.00004 0.00019 0.00014 0.00013 -0.00000 0.00007 0.00000 -0.00000 -0.00003 0.00048 -0.00001 -0.00000 -0.00000 0.00001 -0.00007 0.00003 -0.00007 -0.00005 0.00007 0.00004 0.00008 0.00022 0.00015 -0.00011 0.00012 -0.00043 0.00014 -0.00006 -0.00006 -0.00003 -0.00014 -0.00002 -0.00045 -0.00001 0.00001 0.00002 0.00008 -0.00004 -0.00004 -0.00021 0.00017 -0.00012 -0.00001 -0.00006 -0.00001 0.00002 0.00007 -0.00001 -0.00014 -0.00005 0.00022 -0.00018 -0.00013 -0.00011 -0.00012 0.00065 -0.00010 0.00008 -0.00002 -0.00001 0.00002 0.00012 -0.00001 -0.00008 -0.00006 -0.00012 -0.00010 0.00000 0.00010 0.00007 0.00016 0.00000 -0.00001 -0.00010 -0.00012 -0.00011 0.00008 -0.00009 0.00010 -0.00049 -0.00030 -0.00005 0.00003 0.00018 0.00026 -0.00018 -0.00009 0.00014 0.00003 -0.00010 -0.00021 0.00033 0.00023 0.00009 0.00039 -0.00012 0.00018 0.00004 0.00002 -0.00004 0.00011 0.00010 0.00004 -0.00024 0.00027 0.00017 -0.00017 -0.00011 -0.00015 -0.00009 0.00001 -0.00001 0.00022 -0.00006 0.00002 -0.00023 -0.00003 -0.00000 -0.00012 0.00038 0.00031 -0.00003 0.00000 0.00008 0.00000 -0.00001 -0.00003 0.00046 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00012 -0.00007 0.00012 0.00003 0.00005 0.00054 0.00017 -0.00017 0.00007 -0.00054 0.00038 0.00000 0.00003 0.00013 -0.00016 0.00002 -0.00048 0.00024 0.00008 0.00014 -0.00004 -0.00001 -0.00007 -0.00035 0.00051 -0.00012 0.00005 -0.00007 -0.00006 -0.00002 0.00004 0.00007 -0.00014 -0.00011 0.00009 -0.00026 -0.00007 -0.00010 0.00018 0.00062 -0.00010 -0.00003 -0.00006 -0.00016 0.00017 0.00001 -0.00022 -0.00176 0.00024 -0.00181 0.00020 0.00007 0.00008 0.00013 0.00014 0.00025 0.00014 0.00013 0.00002 0.00073 0.00071 0.00081 0.00079 0.00040 0.00038 -0.00028 -0.00024 0.00011 0.00015 -0.00049 -0.00046 0.00006 0.00025 -0.00007 0.00012 0.00055 0.00074 -0.00007 -0.00004 -0.00025 -0.00021 -0.00027 -0.00031 -0.00032 0.00146 0.00142 0.00141 -0.00264 -0.00224 0.00238 -0.00049 -0.00042 -0.00051 1.97206 1.93343 1.93747 2.79969 2.94374 1.86085 3.27111 1.88276 1.81884 3.54682 3.40623 3.16130 2.87769 1.81439 2.75380 1.83425 1.82407 1.84037 3.49608 1.84518 1.84097 1.84949 1.81606 2.74312 2.60032 2.71926 1.85333 1.80202 1.80710 1.87183 1.73222 1.89522 2.08810 2.10510 1.73153 2.21181 2.08029 1.96215 1.94592 1.79248 1.85295 1.96175 1.86266 1.78774 2.76872 2.01751 1.78870 1.83258 1.98389 2.18314 1.87409 1.87719 1.96322 1.92654 1.93402 1.83473 1.92340 1.91214 3.06773 3.11505 2.95417 2.95512 2.85925 3.02846 2.92082 3.33895 2.88976 3.19790 3.15565 3.05702 3.41735 3.06095 2.30824 -1.10262 -2.09832 0.77401 0.54128 -1.40026 2.39221 0.45068 -0.26022 1.67170 -2.10086 -0.16894 -1.34126 3.03158 0.83755 -1.07280 2.59528 0.68493 1.66196 -0.19452 -2.63480 1.79190 -0.25089 -2.10737 -1.00224 1.46467 3.07877 -0.73750 0.76665 -3.04963 -0.96253 2.97187 0.92159 -1.42719 0.90502 3.03942 -1.08761 -2.47555 -0.34115 1.81500 1.22238 -0.84187 0.67084 -2.55150 1.57931 -0.49832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000010 0.001445 0.000435 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.060542e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 20 13 8 10 22 12 14 15 23 17 18 20 21 23 24 25 1.0436 1.0231 1.0253 1.4814 1.5578 0.9847 1.7311 0.9963 0.9625 1.877 1.8023 1.6727 1.5228 0.9601 1.4572 0.9706 0.9653 0.9739 1.8498 0.9764 0.9742 0.9787 0.961 1.4516 1.376 1.439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 6 6 6 9 9 17 8 8 10 2 2 4 6 6 14 13 3 3 17 4 4 20 7 7 7 23 23 24 15 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 17 20 17 20 20 10 22 22 4 12 12 14 15 15 23 17 18 18 20 21 21 23 24 25 24 25 25 22 106.1918 103.2416 103.5374 107.2454 99.2178 108.5789 119.6486 120.6092 99.2402 126.7052 119.192 112.4214 111.4853 102.7105 106.165 112.4277 106.7083 102.4252 158.6279 115.5974 102.4855 105.0032 113.689 125.0552 107.3845 107.5526 112.4883 110.3857 110.8122 105.1197 110.1987 109.5653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 11 5 1 5 5 1 1 11 5 1 5 2 3 4 6 8 17 20 2 3 4 6 8 17 11 16 19 13 7 16 19 11 16 19 13 7 16 5 4 3 1 6 2 1 5 4 3 1 6 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.7744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.4742 169.2766 169.3197 163.8287 173.508 167.3152 191.3132 165.5724 183.2292 180.8143 175.1442 195.7995 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 3 3 8 8 2 2 8 8 9 9 17 17 20 20 6 6 9 9 20 20 6 6 9 9 17 17 2 2 12 12 8 8 8 10 10 10 6 14 13 7 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 13 13 15 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 15 15 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 14 15 14 15 14 15 3 18 3 18 3 18 4 21 4 21 4 21 20 21 20 21 23 24 25 23 24 25 23 23 22 15 15 132.3533 -63.1893 -120.1213 44.3361 31.009 -80.2335 137.0563 25.8138 -14.9237 95.7732 -120.3776 -9.6807 -76.8899 173.6561 47.9419 -61.512 148.6761 39.2221 95.2395 -11.1315 -150.9693 102.6597 -14.3464 -120.7174 -57.4274 83.9052 176.4045 -42.2628 43.894 -174.7734 -55.1447 170.2778 52.8174 -81.76 51.8696 174.164 -62.2973 -141.922 -19.6277 103.911 70.1883 -48.1076 38.3 -146.1621 90.5116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0263811502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.494,1.9333,1.448;1.0727,1.1126,1.7223;.6249,2.0868,.4404;2.4138,-.4034,1.3661;1.8923,-.126,-2.0923;1.1715,-.8149,-2.1254;-1.7881,.9151,1.3482;-.4809,1.6035,1.5225;2.2723,-.0716,-2.9718;-2.4283,.8286,2.0563;1.7062,-.1813,2.0218;1.0011,-.8201,1.8681;-.0127,-1.925,-1.9935;-.7894,-1.6833,-2.5054;-.3031,-1.8091,-1.0726;.5786,2.1135,-1.0854;1.1251,1.4017,-1.4722;-.3305,1.8382,-1.2664;3.4392,-.7514,.0895;2.9815,-.5377,-.7468;3.7196,-1.6652,.0198;-1.9002,-.1375,.3407;-.788,-1.0428,.4903;-3.0703,-.8446,.455;-1.7768,.4391,-.9381; 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0.8520005 0.5385245 0.4622895 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.71D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 1.43653484e+00 6.74641343e-01 1.11969795e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000919618 0.001643385 0.000682149 -0.001141167 0.002202148 -0.000874398 0.000385678 -0.000185767 0.002285367 0.000049663 -0.000478648 0.000572684 0.001364909 0.002360224 0.002546201 -0.000559947 -0.001356431 -0.001093723 0.000551701 0.002598228 0.002188542 -0.000075035 -0.000570028 -0.000433744 0.001452435 0.000065099 -0.003055869 -0.001862428 -0.000727169 0.000396089 0.001788354 0.000730906 0.001880280 -0.003429218 -0.002776100 -0.001389042 0.002016014 -0.000683528 -0.000615814 -0.002890943 0.000252320 -0.001931647 -0.001698846 0.000652763 0.003898797 0.001250531 0.002000473 0.000316296 0.000981926 -0.001306868 -0.001410478 -0.004269297 -0.002014101 -0.001273406 0.000520541 0.001989034 0.002296510 -0.001073725 0.000203675 -0.002956069 0.002217430 -0.003190598 -0.000609304 -0.002283962 0.001895985 0.002624787 0.008930522 -0.004446761 0.001219964 -0.007116401 -0.003129763 0.002200718 0.003971646 0.004271522 -0.007464892 0.008930522 0.002495990 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.031274625834 -860.031318063264 -0.000043437429 -860.031318290042 -0.000000226778 -860.031318497471 -0.000000207429 -860.031318517672 -0.000000020201 -860.031318518124 -0.000000000452 -860.031318518232 -0.000000000108 -860.031318518274 -0.000000000042 -860.031318518 8 8.574096512114e+02 -3.681010909004e+03 1.143116959407e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17181.900S Tue Apr 25 00:24:51 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.670131 0.481337 0.445528 0.447183 -0.782540 0.438042 -0.842658 0.471976 0.302121 0.317535 -0.639760 0.272203 -0.539352 0.262334 0.280104 -0.607403 0.388478 0.284167 -0.675821 0.398628 0.277367 0.919602 -0.465238 -0.334930 -0.428772 -0.00000 -24.65491 -24.64647 -24.63438 -19.19117 -19.16653 -19.15146 -19.15119 -19.14883 -19.14792 -19.13771 -6.86092 -1.20099 -1.15931 -1.15411 -1.10038 -1.06012 -1.04557 -1.03984 -1.03452 -1.03102 -1.02204 -0.59326 -0.59108 -0.58712 -0.58231 -0.56876 -0.56232 -0.55957 -0.55504 -0.52756 -0.50415 -0.50091 -0.46575 -0.46254 -0.44432 -0.43091 -0.42895 -0.42533 -0.41696 -0.40785 -0.39739 -0.39342 -0.39017 -0.37083 -0.36404 -0.36306 -0.34731 -0.34702 -0.34566 -0.34478 -0.33450 -0.02306 0.00247 0.01717 0.02720 0.04164 0.04450 0.07106 0.09048 0.09449 0.09538 0.09951 0.11270 0.11992 0.12697 0.13539 0.14162 0.14880 0.15141 0.15611 0.15849 0.17046 0.18433 0.18943 0.19315 0.20020 0.20273 0.21445 0.21599 0.21911 0.23132 0.23235 0.23396 0.23761 0.24737 0.25299 0.25699 0.26563 0.26738 0.27480 0.28313 0.29002 0.29740 0.29970 0.30692 0.31163 0.32343 0.33073 0.34237 0.34627 0.36602 0.37351 0.38431 0.38938 0.40863 0.42199 0.43241 0.43815 0.46162 0.47198 0.48016 0.48166 0.49311 0.50237 0.50913 0.51204 0.53170 0.53371 0.54590 0.55718 0.56346 0.58064 0.58494 0.60213 0.60481 0.61584 0.62202 0.64264 0.66555 0.66828 0.76811 0.92205 0.92851 0.93691 0.94317 0.95729 0.96584 0.97221 0.97664 0.98528 0.99736 1.00157 1.01446 1.02713 1.03409 1.03532 1.05113 1.06174 1.06792 1.07601 1.08569 1.09578 1.11985 1.18521 1.20756 1.22927 1.25122 1.25415 1.28116 1.28496 1.29078 1.30525 1.31476 1.32513 1.34047 1.34224 1.35840 1.36828 1.37855 1.39092 1.39535 1.42260 1.43139 1.43448 1.44293 1.44930 1.47049 1.48217 1.48739 1.50411 1.51069 1.52523 1.53886 1.54284 1.55739 1.57445 1.58602 1.61707 1.62358 1.64217 1.64965 1.70262 1.70665 1.71592 1.73668 1.75545 1.78223 1.79696 1.80547 1.87469 1.96352 1.99202 2.00902 2.02395 2.03097 2.05542 2.08494 2.12638 2.17673 2.19363 2.21015 2.22837 2.24946 2.27592 2.29705 2.30921 2.33442 2.35560 2.38876 2.42372 2.44318 2.46722 2.52182 2.56409 2.58383 2.61870 2.64447 2.66620 2.69333 2.71147 2.73428 2.77243 2.81137 2.82771 2.90357 3.02530 3.05991 3.09310 3.10275 3.10552 3.11420 3.12361 3.12884 3.13161 3.13950 3.14697 3.16066 3.22031 3.26001 3.28645 3.29100 3.29652 3.32374 3.32599 3.32843 3.48352 3.51985 3.63753 3.66186 3.69732 3.70212 3.71900 3.78010 3.80321 3.80691 3.82797 3.83767 3.84576 3.85928 3.87042 3.87107 3.87647 3.88224 3.89140 3.89774 3.90852 3.92786 3.94200 3.98568 4.09245 4.21851 4.23713 4.35648 4.63673 4.67200 4.94057 4.96307 4.98565 4.99528 5.01240 5.01691 5.17132 5.25595 5.33642 5.36860 5.39322 5.41386 5.43916 5.54871 5.58584 5.63055 5.63581 5.65152 5.66875 5.69478 5.71779 6.32093 6.34445 6.38668 6.42257 6.44615 6.46903 6.55705 6.60328 6.65149 14.54279 49.84861 49.86782 49.88453 49.89724 49.90924 49.92227 49.95115 66.83904 66.84600 66.85378 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.616796 0.444591 0.444967 0.422078 -0.766858 0.429080 -0.831832 0.457589 0.308161 0.329856 -0.614264 0.280738 -0.550380 0.269497 0.287456 -0.611885 0.373043 0.276821 -0.684544 0.390779 0.289713 0.937221 -0.490008 -0.325445 -0.449577 -0.00000 1.61774589e+00 4.76736894e-01 3.20863163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1119 1.2117 0.8156 4.3636 -57.9830 -68.1406 -71.8603 13.5933 -6.2046 3.4804 8.0116 -2.1460 -5.8657 13.5933 -6.2046 3.4804 59.5149 31.5648 -18.9782 -3.1513 2.4488 0.2783 12.7353 5.1115 19.4157 10.2901 -1302.5064 -901.5929 -565.6311 171.4558 -116.5088 32.7802 38.2095 -29.9151 9.8435 -358.3414 -295.6151 -255.8569 28.0151 31.9547 9.6750 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0313185 2.991E-9 1.906E-5 1.0544629,-4.9500485,3.8955856,-8.8676134,-7.3612729,2.3269993 C01 [X(B1F3H14O7)] 1.4095012 -0.006535 -0.9801004 -0.000003668 -0.000020779 0.000014709 -0.000032435 0.000042261 -0.000017844 -0.000001412 -0.000005572 -0.000011706 0.000010696 0.000006896 -0.000027748 0.000000116 -0.000029902 -0.000007862 -0.000006788 0.000009931 -0.000014539 -0.000029637 0.000006836 0.000002390 0.000034377 0.000011133 0.000003802 0.000000422 0.000013647 0.000000528 0.000000917 0.000004979 0.000010803 0.000022571 -0.000030679 0.000032143 -0.000015167 0.000005684 -0.000007750 0.000000027 -0.000024073 0.000035098 0.000012599 0.000020017 -0.000009347 -0.000010271 -0.000013972 -0.000044693 0.000020615 0.000004535 0.000014593 0.000005335 0.000009595 -0.000002710 -0.000003101 -0.000004068 -0.000000770 0.000003987 -0.000008232 0.000049498 -0.000016725 0.000008678 0.000003815 0.000005832 -0.000002251 -0.000021262 0.000023778 -0.000003216 -0.000062324 -0.000002353 0.000008548 0.000031973 -0.000015932 -0.000004609 0.000001025 -0.000003783 -0.000005389 0.000028179 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5136,1.9264,1.4663;1.0473,1.0705,1.7342;.6262,2.0278,.4545;2.3106,-.5138,1.3783;2.0328,-.1662,-2.2155;1.2678,-.8042,-2.2338;-1.7764,.871,1.4648;-.464,1.636,1.5711;2.4039,-.1399,-3.1032;-2.6221,1.1271,1.8405;1.5676,-.2935,1.9858;.8243,-.8581,1.7194;-.0996,-1.738,-1.9968;-.8939,-1.3266,-2.3596;-.2796,-1.7331,-1.0397;.5111,1.9388,-1.0965;1.1495,1.343,-1.5334;-.3563,1.5127,-1.2192;3.4546,-.7022,.0927;3.0735,-.5581,-.7971;4.0902,-1.4194,.0201;-1.9087,-.1774,.4614;-.7794,-1.0762,.6158;-3.0971,-.8625,.5695;-1.7716,.3741,-.8607; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF69 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5136,1.9264,1.4663;1.0473,1.0705,1.7342;.6262,2.0278,.4545;2.3106,-.5138,1.3783;2.0328,-.1661,-2.2155;1.2678,-.8042,-2.2338;-1.7764,.871,1.4648;-.464,1.636,1.5711;2.4039,-.1399,-3.1032;-2.6221,1.1271,1.8405;1.5676,-.2935,1.9858;.8243,-.8581,1.7194;-.0996,-1.738,-1.9968;-.8939,-1.3266,-2.3596;-.2796,-1.7331,-1.0397;.5111,1.9388,-1.0965;1.1495,1.343,-1.5334;-.3563,1.5127,-1.2192;3.4546,-.7022,.0927;3.0735,-.5581,-.7971;4.0902,-1.4194,.0201;-1.9087,-.1774,.4614;-.7794,-1.0762,.6158;-3.0971,-.8625,.5695;-1.7716,.3741,-.8607; Optimization 7H2O-BF3/ CONF69 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF69/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 20 13 8 10 22 12 14 15 23 17 18 20 21 23 24 25 1.0436 1.0231 1.0253 1.4814 1.5578 0.9847 1.7311 0.9963 0.9625 1.877 1.8023 1.6727 1.5228 0.9601 1.4572 0.9706 0.9653 0.9739 1.8498 0.9764 0.9742 0.9787 0.961 1.4516 1.376 1.439 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 6 6 6 9 9 17 8 8 10 2 2 4 6 6 14 13 3 3 17 4 4 20 7 7 7 23 23 24 15 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 17 20 17 20 20 10 22 22 4 12 12 14 15 15 23 17 18 18 20 21 21 23 24 25 24 25 25 22 106.1918 103.2416 103.5374 107.2454 99.2178 108.5789 119.6486 120.6092 99.2402 126.7052 119.192 112.4214 111.4853 102.7105 106.165 112.4277 106.7083 102.4252 158.6279 115.5974 102.4855 105.0032 113.689 125.0552 107.3845 107.5526 112.4883 110.3857 110.8122 105.1197 110.1987 109.5653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 11 5 1 5 5 1 1 11 5 1 5 5 2 3 4 6 8 17 20 2 3 4 6 8 17 20 11 16 19 13 7 16 19 11 16 19 13 7 16 19 5 4 3 1 6 2 1 5 4 3 1 6 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.7744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.4742 169.2766 169.3197 163.8287 173.508 167.3152 191.3132 165.5724 183.2292 180.8143 175.1442 195.7995 175.3923 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 3 3 8 8 2 2 8 8 9 9 17 17 20 20 6 6 9 9 20 20 6 6 9 9 17 17 2 2 12 12 8 8 8 10 10 10 6 14 13 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 13 13 15 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 15 15 23 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 14 15 14 15 14 15 3 18 3 18 3 18 4 21 4 21 4 21 20 21 20 21 23 24 25 23 24 25 23 23 22 15 15 15 132.3533 -63.1893 -120.1213 44.3361 31.009 -80.2335 137.0563 25.8138 -14.9237 95.7732 -120.3776 -9.6807 -76.8899 173.6561 47.9419 -61.512 148.6761 39.2221 95.2395 -11.1315 -150.9693 102.6597 -14.3464 -120.7174 -57.4274 83.9052 176.4045 -42.2628 43.894 -174.7734 -55.1447 170.2778 52.8174 -81.76 51.8696 174.164 -62.2973 -141.922 -19.6277 103.911 70.1883 -48.1076 38.3 -146.1621 90.5116 -28.5223 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00043 0.00050 0.00117 0.00238 0.00299 0.00340 0.00343 0.00504 0.00542 0.00690 0.00720 0.00796 0.00994 0.01100 0.01169 0.01363 0.01420 0.01497 0.01547 0.01720 0.01836 0.01883 0.02027 0.02284 0.02353 0.02413 0.02593 0.02693 0.02918 0.03314 0.03363 0.03788 0.03949 0.04331 0.04662 0.04870 0.05808 0.06007 0.06158 0.06806 0.07238 0.07252 0.08253 0.08539 0.09818 0.11360 0.14343 0.15741 0.18719 0.21862 0.23915 0.27295 0.29122 0.32250 0.35057 0.36974 0.39703 0.43046 0.44934 0.47423 0.47756 0.48361 0.49214 0.50226 0.52947 0.53849 0.54386 0.54655 Angle between quadratic step and forces= 74.28 degrees. 1 2 3 0.00225251 0.00000818 0.00000000 0.00000759 0.00000114 0.00000114 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1.97215 1.93342 1.93748 2.79947 2.94380 1.86083 3.27134 1.88279 1.81884 3.54693 3.40585 3.16098 2.87772 1.81439 2.75372 1.83425 1.82408 1.84040 3.49562 1.84518 1.84097 1.84949 1.81605 2.74314 2.60029 2.71938 1.85340 1.80191 1.80707 1.87179 1.73168 1.89506 2.08826 2.10503 1.73207 2.21142 2.08029 1.96212 1.94578 1.79264 1.85293 1.96223 1.86241 1.78766 2.76858 2.01756 1.78871 1.83265 1.98425 2.18263 1.87421 1.87715 1.96329 1.92659 1.93404 1.83468 1.92333 1.91228 3.06784 3.11496 2.95443 2.95519 2.85935 3.02829 2.92020 3.33904 2.88978 3.19795 3.15581 3.05684 3.41735 3.06117 2.31000 -1.10286 -2.09651 0.77381 0.54121 -1.40034 2.39208 0.45054 -0.26047 1.67156 -2.10098 -0.16896 -1.34198 3.03087 0.83674 -1.07359 2.59489 0.68456 1.66224 -0.19428 -2.63491 1.79175 -0.25039 -2.10692 -1.00230 1.46442 3.07884 -0.73763 0.76609 -3.05037 -0.96246 2.97191 0.92184 -1.42698 0.90530 3.03974 -1.08729 -2.47701 -0.34257 1.81359 1.22502 -0.83964 0.66846 -2.55101 1.57972 -0.49781 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00003 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 0.00015 -0.00018 0.00100 -0.00065 0.00001 -0.00025 0.00002 -0.00000 0.00042 -0.00000 0.00034 0.00070 -0.00002 0.00007 0.00004 0.00011 -0.00022 0.00618 0.00000 0.00002 0.00002 0.00001 -0.00024 0.00009 0.00013 -0.00016 0.00013 0.00002 0.00008 0.00133 0.00140 -0.00054 0.00077 -0.00275 0.00067 0.00025 0.00020 -0.00061 -0.00054 -0.00005 -0.00337 0.00001 -0.00061 -0.00648 0.00066 -0.00022 -0.00027 -0.00015 0.00185 -0.00018 0.00031 -0.00008 -0.00031 -0.00002 0.00014 -0.00003 -0.00061 -0.00064 0.00023 -0.00029 0.00027 -0.00044 0.00045 0.00122 -0.00019 0.00016 -0.00008 -0.00064 0.00046 0.00125 0.00036 -0.00427 0.00104 -0.00446 0.00085 -0.00048 0.00009 -0.00049 0.00009 0.00081 0.00060 0.00065 0.00045 -0.00644 -0.00432 -0.00646 -0.00435 -0.00878 -0.00666 -0.00086 -0.00037 -0.00023 0.00026 -0.00218 -0.00168 0.00182 0.00471 -0.00024 0.00265 0.00271 0.00561 -0.00170 -0.00381 -0.00262 -0.00473 -0.00067 -0.00053 -0.00085 0.00397 0.00411 0.00379 0.00180 0.00586 0.00037 -0.00201 -0.00211 -0.00215 -0.00029 0.00015 -0.00018 0.00100 -0.00066 0.00001 -0.00025 0.00002 -0.00000 0.00042 -0.00000 0.00034 0.00070 -0.00002 0.00007 0.00004 0.00011 -0.00022 0.00618 0.00000 0.00002 0.00002 0.00001 -0.00024 0.00009 0.00013 -0.00016 0.00013 0.00002 0.00008 0.00133 0.00140 -0.00054 0.00076 -0.00275 0.00067 0.00025 0.00020 -0.00061 -0.00054 -0.00005 -0.00337 0.00001 -0.00061 -0.00648 0.00066 -0.00022 -0.00027 -0.00015 0.00185 -0.00019 0.00031 -0.00008 -0.00031 -0.00001 0.00014 -0.00003 -0.00061 -0.00064 0.00022 -0.00029 0.00027 -0.00044 0.00045 0.00122 -0.00019 0.00016 -0.00008 -0.00064 0.00046 0.00125 0.00036 -0.00427 0.00104 -0.00446 0.00085 -0.00048 0.00009 -0.00049 0.00009 0.00081 0.00060 0.00065 0.00045 -0.00644 -0.00432 -0.00646 -0.00435 -0.00878 -0.00666 -0.00087 -0.00037 -0.00024 0.00026 -0.00218 -0.00168 0.00182 0.00471 -0.00024 0.00265 0.00271 0.00561 -0.00170 -0.00381 -0.00262 -0.00473 -0.00067 -0.00053 -0.00085 0.00396 0.00411 0.00379 0.00179 0.00586 0.00037 -0.00201 -0.00211 -0.00215 1.97185 1.93357 1.93730 2.80046 2.94315 1.86084 3.27109 1.88281 1.81884 3.54735 3.40585 3.16132 2.87842 1.81437 2.75378 1.83429 1.82419 1.84018 3.50180 1.84519 1.84099 1.84951 1.81606 2.74290 2.60038 2.71951 1.85323 1.80204 1.80709 1.87187 1.73301 1.89646 2.08772 2.10579 1.72932 2.21209 2.08054 1.96232 1.94518 1.79210 1.85288 1.95886 1.86242 1.78704 2.76210 2.01821 1.78849 1.83238 1.98410 2.18448 1.87403 1.87746 1.96321 1.92629 1.93402 1.83483 1.92330 1.91167 3.06720 3.11519 2.95414 2.95545 2.85891 3.02874 2.92142 3.33885 2.88995 3.19787 3.15517 3.05730 3.41860 3.06153 2.30573 -1.10183 -2.10097 0.77466 0.54073 -1.40025 2.39160 0.45063 -0.25966 1.67216 -2.10033 -0.16852 -1.34842 3.02655 0.83028 -1.07794 2.58611 0.67789 1.66138 -0.19465 -2.63515 1.79201 -0.25257 -2.10860 -1.00048 1.46914 3.07860 -0.73497 0.76881 -3.04477 -0.96415 2.96810 0.91922 -1.43171 0.90462 3.03921 -1.08815 -2.47304 -0.33846 1.81738 1.22681 -0.83378 0.66883 -2.55302 1.57761 -0.49995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000010 0.010745 0.002253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.505228e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.4797296859 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0267498183 0.000000 1.043615 0.000000 1.023123 1.652695 0.000000 3.031773 2.057380 3.185946 0.000000 4.499182 4.254512 3.731048 3.621184 0.000000 4.660065 4.394161 3.957115 3.770821 0.996330 0.000000 2.521602 2.843549 2.851647 4.316136 5.397278 5.074772 0.000000 1.025271 1.621879 1.609054 3.515345 4.880622 4.840596 1.522824 0.000000 5.359417 5.167795 4.529472 4.497980 0.962489 1.577230 6.274027 5.764370 0.000000 3.257545 3.671329 3.644688 5.218975 6.308048 5.954908 0.960132 2.233528 7.162775 0.000000 2.511735 1.481415 2.935893 0.984707 4.228834 4.260949 3.579102 2.832421 5.159484 4.426365 0.000000 2.813222 1.941518 3.157177 1.563326 4.174061 3.978437 3.133438 2.811141 5.125269 3.979124 0.970641 0.000000 5.079123 4.808724 4.551589 4.324242 2.658150 1.672719 4.647705 4.924107 3.169426 5.412617 4.552704 3.929183 0.000000 5.215521 5.125842 4.634910 4.990142 3.151708 2.227491 4.498288 4.940933 3.582804 5.162204 5.099884 4.450917 0.965259 0.000000 4.505706 4.161180 4.146960 3.747319 3.030658 2.164064 3.910760 4.266274 3.741250 4.686501 3.825957 3.097923 0.973897 1.511535 0.000000 2.562856 3.009042 1.557792 3.921450 2.828168 3.064295 3.596316 2.856350 3.454039 4.370536 3.949631 3.981223 3.834354 3.772620 3.756454 0.000000 3.121393 3.280548 2.166675 3.643275 1.876955 2.261584 4.215813 3.511029 2.497333 5.065013 3.903491 3.940971 3.356674 3.461925 3.427522 0.976430 0.000000 2.853080 3.299742 2.007977 4.238624 3.085301 3.005824 3.103625 2.795110 3.728155 3.826747 4.151571 3.956021 3.352229 3.106664 3.251610 0.974199 1.547572 0.000000 4.176835 3.410625 3.947611 1.731120 2.763455 3.194611 5.632163 4.796749 3.410888 6.582335 2.703949 3.096575 4.251066 5.031258 4.036001 4.129569 3.484337 4.598924 0.000000 4.224757 3.628405 3.773873 2.305659 1.802300 2.320605 5.538930 4.789189 2.437460 6.498899 3.175195 3.388437 3.591642 4.332680 3.561230 3.590193 2.803148 4.028581 0.978710 0.000000 5.106630 4.289170 4.906190 2.414825 3.286515 3.663971 6.461400 5.699288 3.773029 7.406242 3.390364 3.724013 4.660877 5.523832 4.507363 5.033272 4.323376 5.468470 0.961012 1.563157 0.000000 3.362121 3.451873 3.359896 4.330905 4.764590 4.212728 1.457204 2.570424 5.595151 2.027950 3.797654 3.084760 3.427961 3.210691 2.706910 3.572213 3.955136 2.844387 5.401537 5.152731 6.141968 0.000000 3.378041 3.032497 3.411239 3.231983 4.092968 3.519225 2.346585 2.892795 4.983973 3.122521 2.828041 1.958966 2.779480 2.988090 1.849803 3.699631 3.767173 3.201297 4.282507 4.136272 4.917795 1.451606 0.000000 4.649756 4.719058 4.714930 5.479027 5.878547 5.187915 2.356004 3.765509 6.653683 2.408254 4.908121 4.086630 4.041958 3.694481 3.359452 4.862315 5.226842 4.043866 6.571030 6.327434 7.229745 1.376012 2.328081 0.000000 3.612115 3.894210 3.195970 4.739796 4.074375 3.537120 2.378060 3.035807 4.767280 2.930376 4.438279 3.861894 2.923480 2.430896 2.588030 2.777532 3.150215 1.851470 5.420367 4.934277 6.192914 1.439034 2.295148 2.309029 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0102,-2.2405,1.0349;.4766,-2.2325,.1118;.362,-1.4457,1.5607;1.8695,-1.5579,-1.2438;2.5397,1.4475,.6619;1.8412,1.9443,.1539;-2.1595,-1.1762,.2564;-.9641,-1.9473,.7999;3.1315,2.1015,1.0472;-3.0867,-1.3911,.3829;.9813,-1.9828,-1.2584;.3659,-1.3112,-1.5936;.5103,2.5093,-.6872;-.1792,2.8468,-.1019;.0823,1.7322,-1.0889;.6682,-.0445,2.1686;1.4298,.4269,1.7796;-.1121,.4752,1.9036;3.3223,-.6693,-.9328;3.1845,.1307,-.3862;3.9905,-.4566,-1.5899;-1.9657,.1823,-.2338;-.873,.1513,-1.189;-3.1029,.7017,-.8086;-1.5107,1.0387,.8293; 0.8520005 0.5385245 0.4622895 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.71D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031318518243 -860.031318518 1 8.574096539845e+02 -3.681010903639e+03 1.143116951269e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.66D+01 1.08D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.33D+00 2.16D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.28D-02 1.86D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.23D-04 1.02D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.05D-07 3.54D-05. 51 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.14D-10 1.09D-06. 6 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.90D-13 3.09D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.90D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.332 1.337 73.267 0.090 0.785 69.232 94.741 0.876 86.917 0.017 1.459 85.050 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4153.899S Tue Apr 25 00:33:33 2023 -24.65491 -24.64647 -24.63438 -19.19117 -19.16653 -19.15146 -19.15119 -19.14883 -19.14792 -19.13771 -6.86092 -1.20099 -1.15931 -1.15411 -1.10038 -1.06012 -1.04557 -1.03984 -1.03452 -1.03102 -1.02204 -0.59326 -0.59108 -0.58712 -0.58231 -0.56876 -0.56232 -0.55957 -0.55504 -0.52756 -0.50415 -0.50091 -0.46575 -0.46254 -0.44432 -0.43091 -0.42895 -0.42533 -0.41696 -0.40785 -0.39739 -0.39342 -0.39017 -0.37083 -0.36404 -0.36306 -0.34731 -0.34702 -0.34566 -0.34478 -0.33450 -0.02306 0.00247 0.01717 0.02720 0.04164 0.04450 0.07106 0.09048 0.09449 0.09538 0.09951 0.11270 0.11992 0.12697 0.13539 0.14162 0.14880 0.15141 0.15611 0.15849 0.17046 0.18433 0.18943 0.19315 0.20020 0.20273 0.21445 0.21599 0.21911 0.23132 0.23235 0.23396 0.23761 0.24737 0.25299 0.25699 0.26563 0.26738 0.27480 0.28313 0.29002 0.29740 0.29970 0.30692 0.31163 0.32343 0.33073 0.34237 0.34627 0.36602 0.37351 0.38431 0.38938 0.40863 0.42199 0.43241 0.43815 0.46162 0.47198 0.48016 0.48166 0.49311 0.50237 0.50913 0.51204 0.53170 0.53371 0.54590 0.55718 0.56346 0.58064 0.58494 0.60213 0.60481 0.61584 0.62202 0.64264 0.66555 0.66828 0.76811 0.92205 0.92851 0.93691 0.94317 0.95729 0.96584 0.97221 0.97664 0.98528 0.99736 1.00157 1.01446 1.02713 1.03409 1.03532 1.05113 1.06174 1.06792 1.07601 1.08569 1.09578 1.11985 1.18521 1.20756 1.22927 1.25122 1.25415 1.28116 1.28496 1.29078 1.30525 1.31476 1.32513 1.34047 1.34224 1.35840 1.36828 1.37855 1.39092 1.39535 1.42260 1.43139 1.43448 1.44293 1.44930 1.47049 1.48217 1.48739 1.50411 1.51069 1.52523 1.53886 1.54284 1.55739 1.57445 1.58602 1.61707 1.62358 1.64217 1.64965 1.70262 1.70665 1.71592 1.73668 1.75545 1.78223 1.79696 1.80547 1.87469 1.96352 1.99202 2.00902 2.02395 2.03097 2.05542 2.08494 2.12638 2.17673 2.19363 2.21015 2.22837 2.24946 2.27592 2.29705 2.30921 2.33442 2.35560 2.38876 2.42372 2.44318 2.46722 2.52182 2.56409 2.58383 2.61870 2.64447 2.66620 2.69333 2.71147 2.73428 2.77243 2.81137 2.82771 2.90357 3.02530 3.05991 3.09310 3.10275 3.10552 3.11420 3.12361 3.12884 3.13161 3.13950 3.14697 3.16066 3.22031 3.26001 3.28645 3.29100 3.29652 3.32374 3.32599 3.32843 3.48352 3.51985 3.63753 3.66186 3.69732 3.70212 3.71900 3.78010 3.80321 3.80691 3.82797 3.83767 3.84576 3.85928 3.87042 3.87107 3.87647 3.88224 3.89140 3.89774 3.90852 3.92786 3.94200 3.98568 4.09245 4.21851 4.23713 4.35648 4.63673 4.67200 4.94057 4.96307 4.98565 4.99528 5.01240 5.01691 5.17132 5.25595 5.33642 5.36860 5.39322 5.41386 5.43916 5.54871 5.58584 5.63055 5.63581 5.65152 5.66875 5.69478 5.71779 6.32093 6.34445 6.38668 6.42257 6.44615 6.46903 6.55705 6.60328 6.65149 14.54279 49.84861 49.86782 49.88453 49.89724 49.90924 49.92226 49.95115 66.83904 66.84600 66.85378 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.616795 0.444591 0.444967 0.422078 -0.766858 0.429080 -0.831832 0.457589 0.308161 0.329856 -0.614264 0.280738 -0.550380 0.269497 0.287456 -0.611885 0.373043 0.276821 -0.684544 0.390779 0.289713 0.937221 -0.490009 -0.325445 -0.449577 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.730351 -0.029617 -0.501976 0.088551 0.006573 0.037979 -0.004051 0.937221 -0.490009 -0.325445 -0.449577 0.00000 1.61774574e+00 4.76737206e-01 3.20863413e-01 8.23324577e+01 1.33747796e+00 7.32670078e+01 9.03708249e-02 7.84544941e-01 6.92316807e+01 -4.0467 0.0010 0.0014 0.0017 1.5467 6.8090 47.1068 52.0469 58.6559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.1024 52.0349 58.6554 61.5724 68.3333 76.4241 84.6642 102.0948 131.1943 167.5906 171.5826 183.6136 188.6019 201.8978 212.3996 245.4721 254.8470 272.8683 302.6085 333.6772 343.1214 356.4981 379.5950 408.2886 434.6616 451.9728 488.5473 492.3385 502.4747 517.2310 523.3462 565.4557 636.8894 682.8444 694.6875 733.1704 753.2840 772.9064 873.7254 884.9990 931.0674 938.8029 972.4392 1001.8053 1011.2552 1080.5793 1228.2275 1476.4596 1636.4961 1664.8680 1687.5603 1697.0246 1710.3387 1809.4371 1812.2194 2410.3774 2681.3138 2903.8415 3207.9131 3435.8357 3544.8492 3605.4266 3668.7587 3672.5633 3737.1648 3838.2110 3871.3294 3893.4005 3897.0787 4.8335 6.4285 6.7254 4.4032 8.0600 5.9593 6.5040 5.3917 5.3219 5.1050 5.2671 1.4897 4.2960 1.2277 4.1706 1.7956 2.8720 5.7971 5.3824 5.7754 8.0170 1.1040 5.5639 6.4688 1.0752 1.0733 6.9585 4.6102 1.1352 1.7039 2.3101 1.0956 1.0613 1.1080 1.1131 6.2887 1.0703 1.0811 1.1384 1.7045 1.5871 1.3558 1.2888 1.0759 2.4631 2.0458 2.5062 1.1026 1.0774 1.0735 1.0721 1.0742 1.0688 1.0475 1.0451 1.1050 1.1047 1.0340 1.0675 1.0638 1.0609 1.0527 1.0661 1.0681 1.0670 1.0682 1.0662 1.0691 1.0661 0.0063 0.0103 0.0136 0.0098 0.0222 0.0205 0.0275 0.0331 0.0540 0.0845 0.0914 0.0296 0.0900 0.0295 0.1109 0.0637 0.1099 0.2543 0.2904 0.3789 0.5561 0.0827 0.4724 0.6353 0.1197 0.1292 0.9785 0.6584 0.1689 0.2686 0.3728 0.2064 0.2536 0.3044 0.3165 1.9917 0.3578 0.3805 0.5120 0.7865 0.8106 0.7040 0.7181 0.6362 1.4841 1.4074 2.2275 1.4161 1.7001 1.7530 1.7989 1.8227 1.8421 2.0207 2.0223 3.7826 4.6795 5.1369 6.4722 7.3988 7.8546 8.0628 8.4547 8.4879 8.7801 9.2715 9.4148 9.5483 9.5397 2.9199 6.0534 2.0698 12.6375 0.9509 3.4888 1.9209 2.0958 2.5405 2.5685 11.4179 55.8755 28.5549 111.9739 33.7575 22.2864 109.3135 5.1393 17.4636 30.3816 16.0152 41.1243 19.7323 29.2569 14.7904 132.1167 0.8513 18.6577 7.7145 25.2840 34.2840 90.9005 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0313185 1.774E-9 1.907E-5 0.1907736 0.2105823 -859.8207362 -859.819792 -859.8881929 1.0544648,-4.9500499,3.8955852,-8.8676126,-7.3612725,2.3270001 C01 [X(B1F3H14O7)] 1.4095009 -0.0065349 -0.9801007 -1.0332002 0.0712062 -0.0116426 0.1068044 -0.8698888 0.1416511 -0.0118613 0.1478892 -0.9354885 0.5481183 -0.4227918 0.1481934 -0.4959717 1.0615274 -0.1861155 0.1643118 -0.177876 0.3334951 0.2629293 0.0303816 -0.0404927 0.0359326 0.3116443 -0.0337523 -0.0515409 -0.0313592 1.2210906 0.6578898 -0.1253386 -0.2782814 -0.085382 0.2646176 0.0418736 -0.2952757 0.0706603 0.5451608 -0.9910887 -0.0401561 0.0101849 -0.0627602 -0.7899997 0.0477021 -0.0343472 0.0332259 -0.612779 0.8220502 0.3196472 -0.0882083 0.3454461 0.4932106 -0.0445677 -0.1005107 -0.0643715 0.2291711 -0.8933102 -0.1515089 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5136,1.9264,1.4663;1.0473,1.0705,1.7342;.6262,2.0278,.4545;2.3106,-.5138,1.3783;2.0328,-.1662,-2.2155;1.2678,-.8042,-2.2338;-1.7764,.871,1.4648;-.464,1.636,1.5711;2.4039,-.1399,-3.1032;-2.6221,1.1271,1.8405;1.5676,-.2935,1.9858;.8243,-.8581,1.7194;-.0996,-1.738,-1.9968;-.8939,-1.3266,-2.3596;-.2796,-1.7331,-1.0397;.5111,1.9388,-1.0965;1.1495,1.343,-1.5334;-.3563,1.5127,-1.2192;3.4546,-.7022,.0927;3.0735,-.5581,-.7971;4.0902,-1.4194,.0201;-1.9087,-.1774,.4614;-.7794,-1.0762,.6158;-3.0971,-.8625,.5695;-1.7716,.3741,-.8607; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5136,1.9264,1.4663;1.0473,1.0705,1.7342;.6262,2.0278,.4545;2.3106,-.5138,1.3783;2.0328,-.1661,-2.2155;1.2678,-.8042,-2.2338;-1.7764,.871,1.4648;-.464,1.636,1.5711;2.4039,-.1399,-3.1032;-2.6221,1.1271,1.8405;1.5676,-.2935,1.9858;.8243,-.8581,1.7194;-.0996,-1.738,-1.9968;-.8939,-1.3266,-2.3596;-.2796,-1.7331,-1.0397;.5111,1.9388,-1.0965;1.1495,1.343,-1.5334;-.3563,1.5127,-1.2192;3.4546,-.7022,.0927;3.0735,-.5581,-.7971;4.0902,-1.4194,.0201;-1.9087,-.1774,.4614;-.7794,-1.0762,.6158;-3.0971,-.8625,.5695;-1.7716,.3741,-.8607; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF69 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.4797296859 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0267498183 0.000000 1.043615 0.000000 1.023123 1.652695 0.000000 3.031773 2.057380 3.185946 0.000000 4.499182 4.254512 3.731048 3.621184 0.000000 4.660065 4.394161 3.957115 3.770821 0.996330 0.000000 2.521602 2.843549 2.851647 4.316136 5.397278 5.074772 0.000000 1.025271 1.621879 1.609054 3.515345 4.880622 4.840596 1.522824 0.000000 5.359417 5.167795 4.529472 4.497980 0.962489 1.577230 6.274027 5.764370 0.000000 3.257545 3.671329 3.644688 5.218975 6.308048 5.954908 0.960132 2.233528 7.162775 0.000000 2.511735 1.481415 2.935893 0.984707 4.228834 4.260949 3.579102 2.832421 5.159484 4.426365 0.000000 2.813222 1.941518 3.157177 1.563326 4.174061 3.978437 3.133438 2.811141 5.125269 3.979124 0.970641 0.000000 5.079123 4.808724 4.551589 4.324242 2.658150 1.672719 4.647705 4.924107 3.169426 5.412617 4.552704 3.929183 0.000000 5.215521 5.125842 4.634910 4.990142 3.151708 2.227491 4.498288 4.940933 3.582804 5.162204 5.099884 4.450917 0.965259 0.000000 4.505706 4.161180 4.146960 3.747319 3.030658 2.164064 3.910760 4.266274 3.741250 4.686501 3.825957 3.097923 0.973897 1.511535 0.000000 2.562856 3.009042 1.557792 3.921450 2.828168 3.064295 3.596316 2.856350 3.454039 4.370536 3.949631 3.981223 3.834354 3.772620 3.756454 0.000000 3.121393 3.280548 2.166675 3.643275 1.876955 2.261584 4.215813 3.511029 2.497333 5.065013 3.903491 3.940971 3.356674 3.461925 3.427522 0.976430 0.000000 2.853080 3.299742 2.007977 4.238624 3.085301 3.005824 3.103625 2.795110 3.728155 3.826747 4.151571 3.956021 3.352229 3.106664 3.251610 0.974199 1.547572 0.000000 4.176835 3.410625 3.947611 1.731120 2.763455 3.194611 5.632163 4.796749 3.410888 6.582335 2.703949 3.096575 4.251066 5.031258 4.036001 4.129569 3.484337 4.598924 0.000000 4.224757 3.628405 3.773873 2.305659 1.802300 2.320605 5.538930 4.789189 2.437460 6.498899 3.175195 3.388437 3.591642 4.332680 3.561230 3.590193 2.803148 4.028581 0.978710 0.000000 5.106630 4.289170 4.906190 2.414825 3.286515 3.663971 6.461400 5.699288 3.773029 7.406242 3.390364 3.724013 4.660877 5.523832 4.507363 5.033272 4.323376 5.468470 0.961012 1.563157 0.000000 3.362121 3.451873 3.359896 4.330905 4.764590 4.212728 1.457204 2.570424 5.595151 2.027950 3.797654 3.084760 3.427961 3.210691 2.706910 3.572213 3.955136 2.844387 5.401537 5.152731 6.141968 0.000000 3.378041 3.032497 3.411239 3.231983 4.092968 3.519225 2.346585 2.892795 4.983973 3.122521 2.828041 1.958966 2.779480 2.988090 1.849803 3.699631 3.767173 3.201297 4.282507 4.136272 4.917795 1.451606 0.000000 4.649756 4.719058 4.714930 5.479027 5.878547 5.187915 2.356004 3.765509 6.653683 2.408254 4.908121 4.086630 4.041958 3.694481 3.359452 4.862315 5.226842 4.043866 6.571030 6.327434 7.229745 1.376012 2.328081 0.000000 3.612115 3.894210 3.195970 4.739796 4.074375 3.537120 2.378060 3.035807 4.767280 2.930376 4.438279 3.861894 2.923480 2.430896 2.588030 2.777532 3.150215 1.851470 5.420367 4.934277 6.192914 1.439034 2.295148 2.309029 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0102,-2.2405,1.0349;.4766,-2.2325,.1118;.362,-1.4457,1.5607;1.8695,-1.5579,-1.2438;2.5397,1.4475,.6619;1.8412,1.9443,.1539;-2.1595,-1.1762,.2564;-.9641,-1.9473,.7999;3.1315,2.1015,1.0472;-3.0867,-1.3911,.3829;.9813,-1.9828,-1.2584;.3659,-1.3112,-1.5936;.5103,2.5093,-.6872;-.1792,2.8468,-.1019;.0823,1.7322,-1.0889;.6682,-.0445,2.1686;1.4298,.4269,1.7796;-.1121,.4752,1.9036;3.3223,-.6693,-.9328;3.1845,.1307,-.3862;3.9905,-.4566,-1.5899;-1.9657,.1823,-.2338;-.873,.1513,-1.189;-3.1029,.7017,-.8086;-1.5107,1.0387,.8293; 0.8520005 0.5385245 0.4622895 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.71D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031318518275 -860.031318518 1 8.574096497119e+02 -3.681010902224e+03 1.143116954126e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT49.100S Tue Apr 25 00:33:40 2023 -24.65491 -24.64647 -24.63438 -19.19117 -19.16653 -19.15146 -19.15119 -19.14883 -19.14792 -19.13771 -6.86092 -1.20099 -1.15931 -1.15411 -1.10038 -1.06012 -1.04557 -1.03984 -1.03452 -1.03102 -1.02204 -0.59326 -0.59108 -0.58712 -0.58231 -0.56876 -0.56232 -0.55957 -0.55504 -0.52756 -0.50415 -0.50091 -0.46575 -0.46254 -0.44432 -0.43091 -0.42895 -0.42533 -0.41696 -0.40785 -0.39739 -0.39342 -0.39017 -0.37083 -0.36404 -0.36306 -0.34731 -0.34702 -0.34566 -0.34478 -0.33450 -0.02306 0.00247 0.01717 0.02720 0.04164 0.04450 0.07106 0.09048 0.09449 0.09538 0.09951 0.11270 0.11992 0.12697 0.13539 0.14162 0.14880 0.15141 0.15611 0.15849 0.17046 0.18433 0.18943 0.19315 0.20020 0.20273 0.21445 0.21599 0.21911 0.23132 0.23235 0.23396 0.23761 0.24737 0.25299 0.25699 0.26563 0.26738 0.27480 0.28313 0.29002 0.29740 0.29970 0.30692 0.31163 0.32343 0.33073 0.34237 0.34627 0.36602 0.37351 0.38431 0.38938 0.40863 0.42199 0.43241 0.43815 0.46162 0.47198 0.48016 0.48166 0.49311 0.50237 0.50913 0.51204 0.53170 0.53371 0.54590 0.55718 0.56346 0.58064 0.58494 0.60213 0.60481 0.61584 0.62202 0.64264 0.66555 0.66828 0.76811 0.92205 0.92851 0.93691 0.94317 0.95729 0.96584 0.97221 0.97664 0.98528 0.99736 1.00157 1.01446 1.02713 1.03409 1.03532 1.05113 1.06174 1.06792 1.07601 1.08569 1.09578 1.11985 1.18521 1.20756 1.22927 1.25122 1.25415 1.28116 1.28496 1.29078 1.30525 1.31476 1.32513 1.34047 1.34224 1.35840 1.36828 1.37855 1.39092 1.39535 1.42260 1.43139 1.43448 1.44293 1.44930 1.47049 1.48217 1.48739 1.50411 1.51069 1.52523 1.53886 1.54284 1.55739 1.57445 1.58602 1.61707 1.62358 1.64217 1.64965 1.70262 1.70665 1.71592 1.73668 1.75545 1.78223 1.79696 1.80547 1.87469 1.96352 1.99202 2.00902 2.02395 2.03097 2.05542 2.08494 2.12638 2.17673 2.19363 2.21015 2.22837 2.24946 2.27592 2.29705 2.30921 2.33442 2.35560 2.38876 2.42372 2.44318 2.46722 2.52182 2.56409 2.58383 2.61870 2.64447 2.66620 2.69333 2.71147 2.73428 2.77243 2.81137 2.82771 2.90357 3.02530 3.05991 3.09310 3.10275 3.10552 3.11420 3.12361 3.12884 3.13161 3.13950 3.14697 3.16066 3.22031 3.26001 3.28645 3.29100 3.29652 3.32374 3.32599 3.32843 3.48352 3.51985 3.63753 3.66186 3.69732 3.70212 3.71900 3.78010 3.80321 3.80691 3.82797 3.83767 3.84576 3.85928 3.87042 3.87107 3.87647 3.88224 3.89140 3.89774 3.90852 3.92786 3.94200 3.98568 4.09245 4.21851 4.23713 4.35648 4.63673 4.67200 4.94057 4.96307 4.98565 4.99528 5.01240 5.01691 5.17132 5.25595 5.33642 5.36860 5.39322 5.41386 5.43916 5.54871 5.58584 5.63055 5.63581 5.65152 5.66875 5.69478 5.71779 6.32093 6.34445 6.38668 6.42257 6.44615 6.46903 6.55705 6.60328 6.65149 14.54279 49.84861 49.86782 49.88453 49.89724 49.90924 49.92227 49.95115 66.83904 66.84600 66.85378 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.616796 0.444591 0.444967 0.422078 -0.766858 0.429080 -0.831832 0.457589 0.308161 0.329856 -0.614264 0.280738 -0.550380 0.269497 0.287456 -0.611885 0.373042 0.276821 -0.684544 0.390779 0.289713 0.937221 -0.490008 -0.325445 -0.449577 0.00000 4.1119 1.2117 0.8156 4.3636 -57.9830 -68.1406 -71.8603 13.5933 -6.2046 3.4804 8.0116 -2.1460 -5.8657 13.5933 -6.2046 3.4804 59.5149 31.5648 -18.9782 -3.1513 2.4488 0.2783 12.7353 5.1115 19.4157 10.2901 -1302.5064 -901.5929 -565.6311 171.4558 -116.5088 32.7802 38.2095 -29.9151 9.8435 -358.3414 -295.6151 -255.8569 28.0151 31.9547 9.6750 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF69 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0313185 RMSD=2.352e-09 Dipole=1.4095012,-0.006535,-0.9801004 Quadrupole=1.0544624,-4.9500491,3.8955867,-8.8676135,-7.361273,2.3269985 PG=C01 [X(B1F3H14O7)] 0 0.5136405946 1.9264441169 1.4663417755 0 1.0472847991 1.0705306338 1.7342365705 0 0.6262393682 2.0278145705 0.4544983733 0 2.3106266814 -0.5137880571 1.378266021 0 2.0328312584 -0.1661500451 -2.2154715142 0 1.267789618 -0.8041534376 -2.2338340406 0 -1.7764288079 0.8709563018 1.4648220115 0 -0.4640396078 1.636023075 1.5711205772 0 2.4038721592 -0.1399184736 -3.1031793975 0 -2.6220700952 1.1271127933 1.8404911655 0 1.5676155512 -0.2934995787 1.9857656256 0 0.8243412306 -0.8580882165 1.719444279 0 -0.0996139504 -1.7379727352 -1.9968161603 0 -0.8939029695 -1.3266293483 -2.3596208533 0 -0.2795882747 -1.7330507913 -1.0397057564 0 0.5111276692 1.9388009033 -1.0964830264 0 1.1495006552 1.342969264 -1.5333809336 0 -0.3563063941 1.512694964 -1.2191880362 0 3.454611614 -0.7022178568 0.092743106 0 3.0734556334 -0.5580624153 -0.7970951951 0 4.0901575362 -1.4194023911 0.0201377847 0 -1.9087142716 -0.177375915 0.4613562079 0 -0.7793552129 -1.0761911829 0.6157512424 0 -3.0971435773 -0.8624740242 0.5694536274 0 -1.7715620671 0.374052814 -0.8607382619 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5136,1.9264,1.4663;1.0473,1.0705,1.7342;.6262,2.0278,.4545;2.3106,-.5138,1.3783;2.0328,-.1661,-2.2155;1.2678,-.8042,-2.2338;-1.7764,.871,1.4648;-.464,1.636,1.5711;2.4039,-.1399,-3.1032;-2.6221,1.1271,1.8405;1.5676,-.2935,1.9858;.8243,-.8581,1.7194;-.0996,-1.738,-1.9968;-.8939,-1.3266,-2.3596;-.2796,-1.7331,-1.0397;.5111,1.9388,-1.0965;1.1495,1.343,-1.5334;-.3563,1.5127,-1.2192;3.4546,-.7022,.0927;3.0735,-.5581,-.7971;4.0902,-1.4194,.0201;-1.9087,-.1774,.4614;-.7794,-1.0762,.6158;-3.0971,-.8625,.5695;-1.7716,.3741,-.8607; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF69 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.4797296859 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0267498183 0.000000 1.043615 0.000000 1.023123 1.652695 0.000000 3.031773 2.057380 3.185946 0.000000 4.499182 4.254512 3.731048 3.621184 0.000000 4.660065 4.394161 3.957115 3.770821 0.996330 0.000000 2.521602 2.843549 2.851647 4.316136 5.397278 5.074772 0.000000 1.025271 1.621879 1.609054 3.515345 4.880622 4.840596 1.522824 0.000000 5.359417 5.167795 4.529472 4.497980 0.962489 1.577230 6.274027 5.764370 0.000000 3.257545 3.671329 3.644688 5.218975 6.308048 5.954908 0.960132 2.233528 7.162775 0.000000 2.511735 1.481415 2.935893 0.984707 4.228834 4.260949 3.579102 2.832421 5.159484 4.426365 0.000000 2.813222 1.941518 3.157177 1.563326 4.174061 3.978437 3.133438 2.811141 5.125269 3.979124 0.970641 0.000000 5.079123 4.808724 4.551589 4.324242 2.658150 1.672719 4.647705 4.924107 3.169426 5.412617 4.552704 3.929183 0.000000 5.215521 5.125842 4.634910 4.990142 3.151708 2.227491 4.498288 4.940933 3.582804 5.162204 5.099884 4.450917 0.965259 0.000000 4.505706 4.161180 4.146960 3.747319 3.030658 2.164064 3.910760 4.266274 3.741250 4.686501 3.825957 3.097923 0.973897 1.511535 0.000000 2.562856 3.009042 1.557792 3.921450 2.828168 3.064295 3.596316 2.856350 3.454039 4.370536 3.949631 3.981223 3.834354 3.772620 3.756454 0.000000 3.121393 3.280548 2.166675 3.643275 1.876955 2.261584 4.215813 3.511029 2.497333 5.065013 3.903491 3.940971 3.356674 3.461925 3.427522 0.976430 0.000000 2.853080 3.299742 2.007977 4.238624 3.085301 3.005824 3.103625 2.795110 3.728155 3.826747 4.151571 3.956021 3.352229 3.106664 3.251610 0.974199 1.547572 0.000000 4.176835 3.410625 3.947611 1.731120 2.763455 3.194611 5.632163 4.796749 3.410888 6.582335 2.703949 3.096575 4.251066 5.031258 4.036001 4.129569 3.484337 4.598924 0.000000 4.224757 3.628405 3.773873 2.305659 1.802300 2.320605 5.538930 4.789189 2.437460 6.498899 3.175195 3.388437 3.591642 4.332680 3.561230 3.590193 2.803148 4.028581 0.978710 0.000000 5.106630 4.289170 4.906190 2.414825 3.286515 3.663971 6.461400 5.699288 3.773029 7.406242 3.390364 3.724013 4.660877 5.523832 4.507363 5.033272 4.323376 5.468470 0.961012 1.563157 0.000000 3.362121 3.451873 3.359896 4.330905 4.764590 4.212728 1.457204 2.570424 5.595151 2.027950 3.797654 3.084760 3.427961 3.210691 2.706910 3.572213 3.955136 2.844387 5.401537 5.152731 6.141968 0.000000 3.378041 3.032497 3.411239 3.231983 4.092968 3.519225 2.346585 2.892795 4.983973 3.122521 2.828041 1.958966 2.779480 2.988090 1.849803 3.699631 3.767173 3.201297 4.282507 4.136272 4.917795 1.451606 0.000000 4.649756 4.719058 4.714930 5.479027 5.878547 5.187915 2.356004 3.765509 6.653683 2.408254 4.908121 4.086630 4.041958 3.694481 3.359452 4.862315 5.226842 4.043866 6.571030 6.327434 7.229745 1.376012 2.328081 0.000000 3.612115 3.894210 3.195970 4.739796 4.074375 3.537120 2.378060 3.035807 4.767280 2.930376 4.438279 3.861894 2.923480 2.430896 2.588030 2.777532 3.150215 1.851470 5.420367 4.934277 6.192914 1.439034 2.295148 2.309029 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0102,-2.2405,1.0349;.4766,-2.2325,.1118;.362,-1.4457,1.5607;1.8695,-1.5579,-1.2438;2.5397,1.4475,.6619;1.8412,1.9443,.1539;-2.1595,-1.1762,.2564;-.9641,-1.9473,.7999;3.1315,2.1015,1.0472;-3.0867,-1.3911,.3829;.9813,-1.9828,-1.2584;.3659,-1.3112,-1.5936;.5103,2.5093,-.6872;-.1792,2.8468,-.1019;.0823,1.7322,-1.0889;.6682,-.0445,2.1686;1.4298,.4269,1.7796;-.1121,.4752,1.9036;3.3223,-.6693,-.9328;3.1845,.1307,-.3862;3.9905,-.4566,-1.5899;-1.9657,.1823,-.2338;-.873,.1513,-1.189;-3.1029,.7017,-.8086;-1.5107,1.0387,.8293; 0.8520005 0.5385245 0.4622895 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.71D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031318518275 -860.031318518 1 8.574096497119e+02 -3.681010902224e+03 1.143116954126e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7159 160.69 0.0048 0.000 51 52 0.63707 51 53 -0.28125 -859.747762747 2 Singlet-A 7.8441 158.06 0.0088 0.000 47 52 -0.38457 48 52 0.22430 49 54 0.12362 50 52 0.50100 3 Singlet-A 7.8537 157.87 0.0781 0.000 47 52 -0.20062 48 52 -0.11738 49 52 0.62118 4 Singlet-A 7.9699 155.57 0.0224 0.000 48 52 0.62783 50 52 -0.29317 5 Singlet-A 8.0297 154.41 0.0320 0.000 47 52 0.51401 48 52 0.14291 49 52 0.23683 50 52 0.35705 6 Singlet-A 8.1978 151.24 0.0085 0.000 51 52 0.29111 51 53 0.61044 7 Singlet-A 8.2059 151.09 0.0708 0.000 45 52 -0.12362 46 52 0.65212 46 53 0.13181 8 Singlet-A 8.5734 144.62 0.0108 0.000 45 52 0.64740 45 53 -0.21647 46 52 0.13244 9 Singlet-A 8.7184 142.21 0.0036 0.000 44 52 0.67433 44 53 -0.11670 10 Singlet-A 8.7948 140.97 0.0040 0.000 47 52 0.10578 47 54 -0.14469 48 53 -0.20340 50 53 0.60846 50 54 0.11351 11 Singlet-A 8.8170 140.62 0.0109 0.000 47 52 0.13786 47 53 -0.17115 47 54 -0.27307 47 57 -0.14216 48 53 0.30689 49 53 0.29869 49 54 0.22811 50 53 -0.12192 50 54 0.18331 12 Singlet-A 8.8462 140.15 0.0168 0.000 47 53 0.47322 47 54 0.11046 48 53 0.26540 49 53 0.35674 50 53 0.10964 50 54 -0.11474 13 Singlet-A 8.8800 139.62 0.0054 0.000 48 53 0.43274 48 54 0.12488 49 53 -0.31625 49 54 -0.19797 49 55 -0.14921 50 53 0.12775 50 54 0.13542 51 54 0.23336 14 Singlet-A 8.9264 138.90 0.0062 0.000 48 53 -0.21072 49 53 0.28380 49 54 -0.19228 50 53 -0.12285 50 54 0.11132 51 54 0.51190 15 Singlet-A 8.9839 138.01 0.0018 0.000 48 54 -0.22794 49 53 -0.11023 49 54 0.39087 49 55 0.11974 50 54 -0.25081 51 54 0.38156 16 Singlet-A 9.0015 137.74 0.0069 0.000 47 53 0.45857 47 54 -0.19950 47 55 0.12970 48 53 -0.17000 49 53 -0.20268 49 54 0.17728 49 55 -0.10631 50 53 -0.21420 50 54 0.18734 50 55 -0.10769 17 Singlet-A 9.0995 136.25 0.0227 0.000 45 52 0.20656 45 53 0.63366 46 53 0.13335 18 Singlet-A 9.1556 135.42 0.0116 0.000 43 52 0.11456 47 54 0.41431 47 55 -0.13692 49 54 0.20077 50 54 0.37910 50 55 -0.13163 51 55 0.21635 19 Singlet-A 9.1767 135.11 0.0059 0.000 41 52 -0.19079 43 52 -0.37392 51 55 0.50933 20 Singlet-A 9.2069 134.66 0.0032 0.000 41 52 0.24261 43 52 0.43082 47 54 -0.10690 50 54 -0.23601 51 55 0.35154 PT3698.200S Tue Apr 25 00:41:23 2023 -24.65491 -24.64647 -24.63438 -19.19117 -19.16653 -19.15146 -19.15119 -19.14883 -19.14792 -19.13771 -6.86092 -1.20099 -1.15931 -1.15411 -1.10038 -1.06012 -1.04557 -1.03984 -1.03452 -1.03102 -1.02204 -0.59326 -0.59108 -0.58712 -0.58231 -0.56876 -0.56232 -0.55957 -0.55504 -0.52756 -0.50415 -0.50091 -0.46575 -0.46254 -0.44432 -0.43091 -0.42895 -0.42533 -0.41696 -0.40785 -0.39739 -0.39342 -0.39017 -0.37083 -0.36404 -0.36306 -0.34731 -0.34702 -0.34566 -0.34478 -0.33450 -0.02306 0.00247 0.01717 0.02720 0.04164 0.04450 0.07106 0.09048 0.09449 0.09538 0.09951 0.11270 0.11992 0.12697 0.13539 0.14162 0.14880 0.15141 0.15611 0.15849 0.17046 0.18433 0.18943 0.19315 0.20020 0.20273 0.21445 0.21599 0.21911 0.23132 0.23235 0.23396 0.23761 0.24737 0.25299 0.25699 0.26563 0.26738 0.27480 0.28313 0.29002 0.29740 0.29970 0.30692 0.31163 0.32343 0.33073 0.34237 0.34627 0.36602 0.37351 0.38431 0.38938 0.40863 0.42199 0.43241 0.43815 0.46162 0.47198 0.48016 0.48166 0.49311 0.50237 0.50913 0.51204 0.53170 0.53371 0.54590 0.55718 0.56346 0.58064 0.58494 0.60213 0.60481 0.61584 0.62202 0.64264 0.66555 0.66828 0.76811 0.92205 0.92851 0.93691 0.94317 0.95729 0.96584 0.97221 0.97664 0.98528 0.99736 1.00157 1.01446 1.02713 1.03409 1.03532 1.05113 1.06174 1.06792 1.07601 1.08569 1.09578 1.11985 1.18521 1.20756 1.22927 1.25122 1.25415 1.28116 1.28496 1.29078 1.30525 1.31476 1.32513 1.34047 1.34224 1.35840 1.36828 1.37855 1.39092 1.39535 1.42260 1.43139 1.43448 1.44293 1.44930 1.47049 1.48217 1.48739 1.50411 1.51069 1.52523 1.53886 1.54284 1.55739 1.57445 1.58602 1.61707 1.62358 1.64217 1.64965 1.70262 1.70665 1.71592 1.73668 1.75545 1.78223 1.79696 1.80547 1.87469 1.96352 1.99202 2.00902 2.02395 2.03097 2.05542 2.08494 2.12638 2.17673 2.19363 2.21015 2.22837 2.24946 2.27592 2.29705 2.30921 2.33442 2.35560 2.38876 2.42372 2.44318 2.46722 2.52182 2.56409 2.58383 2.61870 2.64447 2.66620 2.69333 2.71147 2.73428 2.77243 2.81137 2.82771 2.90357 3.02530 3.05991 3.09310 3.10275 3.10552 3.11420 3.12361 3.12884 3.13161 3.13950 3.14697 3.16066 3.22031 3.26001 3.28645 3.29100 3.29652 3.32374 3.32599 3.32843 3.48352 3.51985 3.63753 3.66186 3.69732 3.70212 3.71900 3.78010 3.80321 3.80691 3.82797 3.83767 3.84576 3.85928 3.87042 3.87107 3.87647 3.88224 3.89140 3.89774 3.90852 3.92786 3.94200 3.98568 4.09245 4.21851 4.23713 4.35648 4.63673 4.67200 4.94057 4.96307 4.98565 4.99528 5.01240 5.01691 5.17132 5.25595 5.33642 5.36860 5.39322 5.41386 5.43916 5.54871 5.58584 5.63055 5.63581 5.65152 5.66875 5.69478 5.71779 6.32093 6.34445 6.38668 6.42257 6.44615 6.46903 6.55705 6.60328 6.65149 14.54279 49.84861 49.86782 49.88453 49.89724 49.90924 49.92227 49.95115 66.83904 66.84600 66.85378 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.616796 0.444591 0.444967 0.422078 -0.766858 0.429080 -0.831832 0.457589 0.308161 0.329856 -0.614264 0.280738 -0.550380 0.269497 0.287456 -0.611885 0.373042 0.276821 -0.684544 0.390779 0.289713 0.937221 -0.490008 -0.325445 -0.449577 0.00000 4.1119 1.2117 0.8156 4.3636 -57.9830 -68.1406 -71.8603 13.5933 -6.2046 3.4804 8.0116 -2.1460 -5.8657 13.5933 -6.2046 3.4804 59.5149 31.5648 -18.9782 -3.1513 2.4488 0.2783 12.7353 5.1115 19.4157 10.2901 -1302.5064 -901.5929 -565.6311 171.4558 -116.5088 32.7802 38.2095 -29.9151 9.8435 -358.3414 -295.6151 -255.8569 28.0151 31.9547 9.6750 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF69 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0313185 RMSD=2.352e-09 PG=C01 [X(B1F3H14O7)] 0 0.5136405946 1.9264441169 1.4663417755 0 1.0472847991 1.0705306338 1.7342365705 0 0.6262393682 2.0278145705 0.4544983733 0 2.3106266814 -0.5137880571 1.378266021 0 2.0328312584 -0.1661500451 -2.2154715142 0 1.267789618 -0.8041534376 -2.2338340406 0 -1.7764288079 0.8709563018 1.4648220115 0 -0.4640396078 1.636023075 1.5711205772 0 2.4038721592 -0.1399184736 -3.1031793975 0 -2.6220700952 1.1271127933 1.8404911655 0 1.5676155512 -0.2934995787 1.9857656256 0 0.8243412306 -0.8580882165 1.719444279 0 -0.0996139504 -1.7379727352 -1.9968161603 0 -0.8939029695 -1.3266293483 -2.3596208533 0 -0.2795882747 -1.7330507913 -1.0397057564 0 0.5111276692 1.9388009033 -1.0964830264 0 1.1495006552 1.342969264 -1.5333809336 0 -0.3563063941 1.512694964 -1.2191880362 0 3.454611614 -0.7022178568 0.092743106 0 3.0734556334 -0.5580624153 -0.7970951951 0 4.0901575362 -1.4194023911 0.0201377847 0 -1.9087142716 -0.177375915 0.4613562079 0 -0.7793552129 -1.0761911829 0.6157512424 0 -3.0971435773 -0.8624740242 0.5694536274 0 -1.7715620671 0.374052814 -0.8607382619 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5136,1.9264,1.4663;1.0473,1.0705,1.7342;.6262,2.0278,.4545;2.3106,-.5138,1.3783;2.0328,-.1661,-2.2155;1.2678,-.8042,-2.2338;-1.7764,.871,1.4648;-.464,1.636,1.5711;2.4039,-.1399,-3.1032;-2.6221,1.1271,1.8405;1.5676,-.2935,1.9858;.8243,-.8581,1.7194;-.0996,-1.738,-1.9968;-.8939,-1.3266,-2.3596;-.2796,-1.7331,-1.0397;.5111,1.9388,-1.0965;1.1495,1.343,-1.5334;-.3563,1.5127,-1.2192;3.4546,-.7022,.0927;3.0735,-.5581,-.7971;4.0902,-1.4194,.0201;-1.9087,-.1774,.4614;-.7794,-1.0762,.6158;-3.0971,-.8625,.5695;-1.7716,.3741,-.8607; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF6 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF69 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 820.4797296859 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0267498183 0.000000 1.043615 0.000000 1.023123 1.652695 0.000000 3.031773 2.057380 3.185946 0.000000 4.499182 4.254512 3.731048 3.621184 0.000000 4.660065 4.394161 3.957115 3.770821 0.996330 0.000000 2.521602 2.843549 2.851647 4.316136 5.397278 5.074772 0.000000 1.025271 1.621879 1.609054 3.515345 4.880622 4.840596 1.522824 0.000000 5.359417 5.167795 4.529472 4.497980 0.962489 1.577230 6.274027 5.764370 0.000000 3.257545 3.671329 3.644688 5.218975 6.308048 5.954908 0.960132 2.233528 7.162775 0.000000 2.511735 1.481415 2.935893 0.984707 4.228834 4.260949 3.579102 2.832421 5.159484 4.426365 0.000000 2.813222 1.941518 3.157177 1.563326 4.174061 3.978437 3.133438 2.811141 5.125269 3.979124 0.970641 0.000000 5.079123 4.808724 4.551589 4.324242 2.658150 1.672719 4.647705 4.924107 3.169426 5.412617 4.552704 3.929183 0.000000 5.215521 5.125842 4.634910 4.990142 3.151708 2.227491 4.498288 4.940933 3.582804 5.162204 5.099884 4.450917 0.965259 0.000000 4.505706 4.161180 4.146960 3.747319 3.030658 2.164064 3.910760 4.266274 3.741250 4.686501 3.825957 3.097923 0.973897 1.511535 0.000000 2.562856 3.009042 1.557792 3.921450 2.828168 3.064295 3.596316 2.856350 3.454039 4.370536 3.949631 3.981223 3.834354 3.772620 3.756454 0.000000 3.121393 3.280548 2.166675 3.643275 1.876955 2.261584 4.215813 3.511029 2.497333 5.065013 3.903491 3.940971 3.356674 3.461925 3.427522 0.976430 0.000000 2.853080 3.299742 2.007977 4.238624 3.085301 3.005824 3.103625 2.795110 3.728155 3.826747 4.151571 3.956021 3.352229 3.106664 3.251610 0.974199 1.547572 0.000000 4.176835 3.410625 3.947611 1.731120 2.763455 3.194611 5.632163 4.796749 3.410888 6.582335 2.703949 3.096575 4.251066 5.031258 4.036001 4.129569 3.484337 4.598924 0.000000 4.224757 3.628405 3.773873 2.305659 1.802300 2.320605 5.538930 4.789189 2.437460 6.498899 3.175195 3.388437 3.591642 4.332680 3.561230 3.590193 2.803148 4.028581 0.978710 0.000000 5.106630 4.289170 4.906190 2.414825 3.286515 3.663971 6.461400 5.699288 3.773029 7.406242 3.390364 3.724013 4.660877 5.523832 4.507363 5.033272 4.323376 5.468470 0.961012 1.563157 0.000000 3.362121 3.451873 3.359896 4.330905 4.764590 4.212728 1.457204 2.570424 5.595151 2.027950 3.797654 3.084760 3.427961 3.210691 2.706910 3.572213 3.955136 2.844387 5.401537 5.152731 6.141968 0.000000 3.378041 3.032497 3.411239 3.231983 4.092968 3.519225 2.346585 2.892795 4.983973 3.122521 2.828041 1.958966 2.779480 2.988090 1.849803 3.699631 3.767173 3.201297 4.282507 4.136272 4.917795 1.451606 0.000000 4.649756 4.719058 4.714930 5.479027 5.878547 5.187915 2.356004 3.765509 6.653683 2.408254 4.908121 4.086630 4.041958 3.694481 3.359452 4.862315 5.226842 4.043866 6.571030 6.327434 7.229745 1.376012 2.328081 0.000000 3.612115 3.894210 3.195970 4.739796 4.074375 3.537120 2.378060 3.035807 4.767280 2.930376 4.438279 3.861894 2.923480 2.430896 2.588030 2.777532 3.150215 1.851470 5.420367 4.934277 6.192914 1.439034 2.295148 2.309029 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0102,-2.2405,1.0349;.4766,-2.2325,.1118;.362,-1.4457,1.5607;1.8695,-1.5579,-1.2438;2.5397,1.4475,.6619;1.8412,1.9443,.1539;-2.1595,-1.1762,.2564;-.9641,-1.9473,.7999;3.1315,2.1015,1.0472;-3.0867,-1.3911,.3829;.9813,-1.9828,-1.2584;.3659,-1.3112,-1.5936;.5103,2.5093,-.6872;-.1792,2.8468,-.1019;.0823,1.7322,-1.0889;.6682,-.0445,2.1686;1.4298,.4269,1.7796;-.1121,.4752,1.9036;3.3223,-.6693,-.9328;3.1845,.1307,-.3862;3.9905,-.4566,-1.5899;-1.9657,.1823,-.2338;-.873,.1513,-1.189;-3.1029,.7017,-.8086;-1.5107,1.0387,.8293; 0.8520005 0.5385245 0.4622895 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 3.77D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 615 614 615 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.036838022047 -860.074819234225 -0.037981212177 -860.075018429663 -0.000199195439 -860.075315660915 -0.000297231251 -860.075330928933 -0.000015268019 -860.075332121637 -0.000001192704 -860.075332208014 -0.000000086377 -860.075332221140 -0.000000013126 -860.075332221255 -0.000000000115 -860.075332221269 -0.000000000014 -860.075332221 10 8.572759222367e+02 -3.681240198431e+03 1.143435964106e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1508.300S Tue Apr 25 00:44:33 2023 -24.65124 -24.64281 -24.63152 -19.18983 -19.16391 -19.15013 -19.14934 -19.14733 -19.14726 -19.13433 -6.84923 -1.19567 -1.15480 -1.14949 -1.09781 -1.05681 -1.04334 -1.03668 -1.03143 -1.02866 -1.01792 -0.59078 -0.58810 -0.58256 -0.57884 -0.56629 -0.55991 -0.55687 -0.55165 -0.52322 -0.49968 -0.49674 -0.46393 -0.46062 -0.44316 -0.42900 -0.42721 -0.42327 -0.41462 -0.40662 -0.39605 -0.39118 -0.38779 -0.36875 -0.36170 -0.36105 -0.34696 -0.34613 -0.34502 -0.34388 -0.33261 -0.02251 0.00267 0.01692 0.02711 0.04113 0.04404 0.06954 0.08868 0.09306 0.09416 0.09783 0.11217 0.11874 0.12613 0.13350 0.14002 0.14674 0.14999 0.15371 0.15494 0.16587 0.17919 0.18406 0.18888 0.19516 0.20015 0.20793 0.21110 0.21281 0.22596 0.22894 0.23029 0.23491 0.24245 0.24715 0.25392 0.25727 0.26225 0.26715 0.27775 0.28722 0.28957 0.29350 0.29866 0.30020 0.31310 0.31871 0.33174 0.33704 0.34087 0.35435 0.36803 0.38452 0.39558 0.40205 0.40814 0.41137 0.42526 0.42665 0.44682 0.45503 0.46388 0.46610 0.47500 0.47814 0.48795 0.49983 0.50249 0.51099 0.51637 0.53488 0.53937 0.54629 0.55175 0.56514 0.56593 0.58395 0.58768 0.59233 0.59814 0.60997 0.62895 0.63261 0.63763 0.65452 0.66360 0.66797 0.68430 0.69061 0.71476 0.71616 0.73758 0.75586 0.76464 0.77436 0.80694 0.81533 0.81974 0.83194 0.83995 0.85278 0.85622 0.86350 0.87919 0.89368 0.89981 0.90222 0.91101 0.92177 0.92714 0.93643 0.94094 0.94673 0.95547 0.96421 0.97207 0.98069 0.98849 1.00465 1.01179 1.01617 1.02308 1.03376 1.04064 1.05645 1.06384 1.06783 1.08144 1.08345 1.09085 1.10473 1.11511 1.12064 1.13058 1.13936 1.14694 1.16199 1.16934 1.17236 1.17723 1.18549 1.20288 1.21154 1.23073 1.24696 1.25303 1.26025 1.27516 1.28000 1.28943 1.30152 1.31082 1.31976 1.32835 1.33715 1.34385 1.34995 1.35169 1.36807 1.37618 1.37866 1.39399 1.40103 1.41406 1.41860 1.41905 1.43719 1.44459 1.45302 1.46694 1.48188 1.49503 1.50418 1.51118 1.51866 1.53872 1.54044 1.54939 1.55782 1.57356 1.58339 1.60600 1.62225 1.62904 1.63247 1.64375 1.65349 1.66825 1.68501 1.69287 1.71688 1.71998 1.73100 1.74951 1.77016 1.79539 1.82587 1.84428 1.85810 1.88579 1.89119 1.90859 1.91922 1.94596 1.96751 2.00006 2.01824 2.04791 2.11385 2.11986 2.14096 2.16159 2.17913 2.19825 2.21755 2.22345 2.25269 2.26356 2.27999 2.30001 2.32904 2.39261 2.48994 2.55915 2.60830 2.65009 2.65587 2.68552 2.69174 2.70985 2.72978 2.76321 2.76906 2.78793 2.80251 2.83277 2.85416 2.88098 2.90113 2.96037 2.96273 2.98330 3.01244 3.06462 3.09407 3.12143 3.15245 3.17427 3.20084 3.20924 3.23343 3.24545 3.26165 3.26628 3.28577 3.31939 3.33036 3.33643 3.36112 3.36767 3.37846 3.39201 3.40408 3.41913 3.42921 3.43212 3.44960 3.45574 3.46573 3.48193 3.50183 3.50976 3.51579 3.52521 3.54481 3.56575 3.57996 3.58635 3.64676 3.70184 3.77169 3.80977 3.83607 3.85334 3.85778 3.87486 3.89212 3.96462 3.99021 4.02637 4.05402 4.05841 4.09134 4.10924 4.13470 4.15353 4.17587 4.19610 4.20218 4.21257 4.23279 4.25175 4.28684 4.31535 4.32367 4.33681 4.34249 4.34951 4.37923 4.60970 4.61446 4.62009 4.63537 4.64761 4.66314 4.67531 4.68382 4.69905 4.71113 4.71834 4.73580 4.74995 4.78451 4.78787 4.80291 4.81946 4.82989 4.84155 4.86294 4.86651 4.87789 4.90330 4.91384 4.93674 4.94276 4.98331 5.00589 5.01637 5.04160 5.04705 5.06276 5.07403 5.07820 5.11585 5.12452 5.14742 5.15982 5.16513 5.18782 5.19265 5.20133 5.20921 5.22411 5.23203 5.23770 5.25514 5.26789 5.28081 5.29757 5.30405 5.31765 5.32569 5.36769 5.37234 5.38595 5.39775 5.40134 5.40986 5.42746 5.43405 5.45256 5.46142 5.48413 5.49641 5.50596 5.53494 5.54187 5.54674 5.56827 5.57449 5.58022 5.58545 5.58588 5.61178 5.64943 5.66980 5.68759 5.70901 5.71318 5.74558 5.77034 5.78752 5.82365 5.83817 5.85297 5.86214 5.89660 5.95282 6.09346 6.41225 6.48307 6.49869 6.52911 6.55899 6.63573 6.65515 6.66159 6.66625 6.67911 6.68946 6.69823 6.72922 6.73765 6.75456 6.76420 6.80383 6.85687 6.87764 6.90155 6.91938 6.93447 6.95924 6.96102 6.97710 6.99315 7.00334 7.01159 7.04183 7.05679 7.08059 7.10082 7.12204 7.12633 7.17529 7.22236 7.32601 7.37525 7.41053 7.44145 7.46754 7.67494 8.01088 8.07598 14.33814 14.34981 14.36340 14.36900 14.37171 14.38286 14.38747 14.38961 14.40175 14.41364 14.41760 14.42776 14.43060 14.43884 14.44141 14.45894 14.46235 14.46467 14.47173 14.47701 14.56061 14.63620 14.64733 14.65093 14.66328 14.67570 14.68364 14.83483 14.87404 14.97975 15.00592 15.03668 15.05147 15.05556 15.07847 16.02417 19.35290 19.35918 19.36885 19.38698 19.39488 19.40750 19.42184 19.45218 19.46317 19.48421 19.52855 19.56181 19.58011 19.64441 19.65029 49.97669 49.99940 50.01541 50.02198 50.04426 50.05481 50.16576 66.98039 67.05858 67.10272 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.754516 0.548620 0.514773 0.439476 -0.754731 0.494314 -0.844283 0.522783 0.262075 0.243853 -0.696809 0.300200 -0.581999 0.255663 0.290558 -0.674883 0.365874 0.308590 -0.665493 0.412009 0.240136 1.157270 -0.459574 -0.438581 -0.485324 -0.00000 4.1437 0.9807 0.8513 4.3424 -58.0910 -67.0593 -71.0309 12.8912 -5.9515 3.3085 7.3027 -1.6655 -5.6372 12.8912 -5.9515 3.3085 58.8615 29.4396 -17.6116 -2.2721 1.7458 0.6382 12.6998 4.4458 18.4822 9.9663 -1306.9200 -889.3821 -559.4580 163.8635 -113.0831 30.2414 36.2280 -28.0471 8.5301 -356.7080 -295.2869 -252.6634 28.6329 29.9422 8.9407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF69 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0753322 RMSD=2.654e-09 Dipole=1.4442329,0.0455143,-0.9115172 Quadrupole=0.8223451,-4.6859462,3.8636011,-8.4080253,-6.8439193,2.3370009 PG=C01 [X(B1F3H14O7)] 0 0.5136405946 1.9264441169 1.4663417755 0 1.0472847991 1.0705306338 1.7342365705 0 0.6262393682 2.0278145705 0.4544983733 0 2.3106266814 -0.5137880571 1.378266021 0 2.0328312584 -0.1661500451 -2.2154715142 0 1.267789618 -0.8041534376 -2.2338340406 0 -1.7764288079 0.8709563018 1.4648220115 0 -0.4640396078 1.636023075 1.5711205772 0 2.4038721592 -0.1399184736 -3.1031793975 0 -2.6220700952 1.1271127933 1.8404911655 0 1.5676155512 -0.2934995787 1.9857656256 0 0.8243412306 -0.8580882165 1.719444279 0 -0.0996139504 -1.7379727352 -1.9968161603 0 -0.8939029695 -1.3266293483 -2.3596208533 0 -0.2795882747 -1.7330507913 -1.0397057564 0 0.5111276692 1.9388009033 -1.0964830264 0 1.1495006552 1.342969264 -1.5333809336 0 -0.3563063941 1.512694964 -1.2191880362 0 3.454611614 -0.7022178568 0.092743106 0 3.0734556334 -0.5580624153 -0.7970951951 0 4.0901575362 -1.4194023911 0.0201377847 0 -1.9087142716 -0.177375915 0.4613562079 0 -0.7793552129 -1.0761911829 0.6157512424 0 -3.0971435773 -0.8624740242 0.5694536274 0 -1.7715620671 0.374052814 -0.8607382619