Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF29 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1774,1.9211,1.457;.8577,1.3035,1.9482;.5141,2.0634,.4928;2.0865,-.2828,2.0033;2.1926,-.1034,-1.4439;1.5023,-.5834,-1.9666;-1.981,.5983,1.2004;-.7064,1.4095,1.3774;2.967,-.0511,-2.0144;-2.7132,1.2033,1.0397;1.8286,.4467,2.628;1.3778,.0098,3.3586;2.4915,-1.463,.9039;1.7228,-2.0427,.9139;2.4335,-1.0013,.0395;.9516,2.2291,-.9375;1.46,1.4098,-1.1524;.1428,2.1509,-1.4561;.1939,-1.3057,-2.7566;.1548,-2.2062,-2.4197;-.536,-.8558,-2.3089;-1.9117,-.4696,.2124;-.8008,-1.2588,.5221;-3.0725,-1.2509,.2193;-1.7528,.0531,-1.1016; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071866/Gau-34803.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071866/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF29 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF29 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 15 17 19 8 10 22 12 14 15 17 18 20 21 23 24 25 1.0419 1.0311 1.0243 1.4624 1.5049 0.9945 1.663 0.99 0.9632 1.7507 1.7063 1.6905 1.5212 0.9633 1.4565 0.9633 0.9628 0.9816 0.9879 0.964 0.9622 0.9672 1.3975 1.3993 1.423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 4 4 14 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.0312 107.69 106.1388 105.9141 107.1399 102.7515 114.7781 113.4637 111.6638 108.7478 115.4703 112.5505 108.0587 107.9128 105.3659 103.0659 103.5362 104.192 105.371 104.9762 104.3329 105.5232 99.7279 104.0434 107.5537 111.5063 111.2447 110.06 108.8618 107.5954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 5 1 5 5 1 1 11 5 1 5 5 2 3 4 6 8 15 17 2 3 4 6 8 15 17 11 16 13 19 7 13 16 11 16 13 19 7 13 16 5 13 3 7 5 1 2 5 13 3 7 5 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.5945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6982 177.5013 173.7474 176.738 174.9117 176.2111 179.2635 177.2707 179.7909 178.2077 179.77 177.9877 185.4252 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 6 6 9 9 15 15 9 9 15 15 17 17 2 2 12 12 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 4 14 4 14 4 14 3 18 3 18 3 18 20 21 20 21 20 21 14 15 14 15 23 24 25 23 24 25 160.4725 -72.2562 -84.9803 42.2911 -42.8374 -156.453 71.4376 -42.1781 27.9451 137.3378 -86.7602 22.6325 -119.9085 -13.669 121.9292 -131.8313 -9.1065 97.133 102.2258 -6.4572 -143.6712 107.6458 -11.0995 -119.7825 102.6088 -150.4066 -22.2111 84.7735 -138.3042 -31.3196 -75.283 32.7882 39.6957 147.7669 52.8002 173.5522 -66.3289 178.4814 -60.7665 59.3523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 805.4618951254 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= 1.74D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 50 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00161 0.00224 0.00232 0.00271 0.00356 0.00497 0.00671 0.01010 0.01128 0.01472 0.01618 0.01923 0.02180 0.02430 0.02641 0.02885 0.03167 0.03518 0.03636 0.03967 0.04364 0.04615 0.04963 0.05222 0.05284 0.05565 0.06321 0.06384 0.07079 0.07697 0.07871 0.08121 0.08924 0.09021 0.09573 0.10414 0.10477 0.11414 0.11633 0.12156 0.12292 0.13266 0.14291 0.15794 0.22199 0.24342 0.24997 0.33257 0.35983 0.39306 0.40524 0.41380 0.41962 0.45324 0.46150 0.47829 0.48692 0.49355 0.52899 0.53889 0.54695 0.54802 0.54851 0.55103 0.55164 0.55894 0.65319 1.75786 -8.63385559e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.94110 1.93845 1.93424 2.89239 2.90578 1.87582 3.23726 1.86513 1.82439 3.42526 3.29581 3.31544 2.90919 1.82395 2.73555 1.82551 1.83635 1.85275 1.86608 1.82603 1.82481 1.84084 2.69058 2.66389 2.71413 1.88215 1.88603 1.88056 1.85828 1.74243 1.84152 2.13495 2.06305 1.78010 1.89376 2.02990 1.94907 1.74569 1.93691 1.84795 1.77741 1.83257 1.81412 1.88581 1.90001 1.83861 1.90597 1.72192 1.83292 1.89155 1.95618 1.94575 1.90823 1.87583 1.88446 3.06166 3.12725 2.96807 2.93173 3.13752 3.03776 3.05967 3.13917 3.16031 3.15832 3.13999 3.13348 3.00610 3.17271 2.64634 -1.42088 -1.60955 0.60641 -1.04019 -2.98128 0.96690 -0.97419 0.71632 2.70640 -1.31312 0.67696 -2.47877 -0.65360 1.76767 -2.69036 -0.60519 1.21997 1.69173 -0.31987 -2.49960 1.77199 -0.11141 -2.12300 1.48724 -2.91592 -0.76746 1.11257 -2.57026 -0.69023 -0.77292 1.09169 1.21482 3.07943 1.22517 -2.95058 -0.83587 -2.87165 -0.76422 1.35049 0.00001 -0.00000 0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00003 -0.00001 0.00001 -0.00009 0.00002 -0.00000 0.00015 0.00003 0.00000 -0.00013 0.00012 -0.00030 -0.00010 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00010 -0.00004 -0.00004 0.00006 0.00004 0.00000 -0.00002 -0.00008 -0.00014 -0.00061 0.00062 0.00016 -0.00001 0.00003 0.00001 -0.00017 -0.00008 -0.00003 0.00018 -0.00006 -0.00000 0.00015 -0.00011 0.00004 0.00027 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00004 -0.00002 0.00005 0.00009 0.00001 0.00009 0.00011 -0.00003 0.00003 -0.00039 0.00007 -0.00004 0.00003 -0.00012 -0.00006 -0.00003 0.00001 -0.00026 -0.00022 -0.00018 -0.00014 0.00003 0.00019 0.00010 0.00025 -0.00002 0.00004 -0.00010 -0.00004 -0.00004 0.00014 0.00039 0.00057 -0.00018 0.00000 0.00008 0.00017 0.00043 0.00052 0.00019 0.00028 -0.00100 -0.00091 -0.00024 -0.00014 -0.00039 -0.00029 -0.00003 0.00001 -0.00020 -0.00016 0.00025 0.00022 0.00029 0.00027 0.00023 0.00031 0.00003 -0.00004 0.00010 -0.00013 0.00010 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00028 -0.00015 -0.00041 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00003 -0.00000 -0.00001 -0.00002 0.00005 -0.00004 -0.00003 0.00002 0.00010 0.00006 0.00001 -0.00019 0.00008 -0.00003 0.00023 -0.00015 -0.00015 -0.00016 0.00005 -0.00003 -0.00007 -0.00002 0.00004 0.00009 0.00001 0.00011 -0.00015 0.00004 0.00032 0.00008 0.00006 -0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00004 -0.00012 -0.00014 -0.00010 0.00008 0.00019 0.00008 -0.00006 -0.00015 -0.00020 -0.00003 0.00017 0.00002 0.00010 -0.00009 0.00018 0.00000 0.00035 0.00017 -0.00033 -0.00029 -0.00021 -0.00017 0.00016 0.00013 0.00007 0.00004 -0.00012 -0.00002 0.00004 0.00014 -0.00010 0.00000 -0.00017 -0.00007 0.00008 0.00018 0.00006 0.00016 -0.00008 0.00008 0.00013 0.00029 0.00032 0.00047 0.00013 0.00016 0.00002 0.00005 -0.00002 -0.00006 0.00001 -0.00032 -0.00036 -0.00029 0.00006 -0.00005 0.00011 -0.00022 0.00012 -0.00000 0.00014 0.00004 -0.00000 -0.00015 0.00040 -0.00045 -0.00050 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00005 -0.00000 -0.00001 -0.00003 0.00015 -0.00008 -0.00008 0.00008 0.00014 0.00006 -0.00001 -0.00027 -0.00006 -0.00063 0.00085 0.00000 -0.00016 -0.00013 0.00005 -0.00020 -0.00016 -0.00005 0.00022 0.00003 0.00000 0.00025 -0.00026 0.00007 0.00059 0.00009 0.00008 -0.00007 0.00004 0.00001 -0.00004 -0.00003 0.00009 -0.00003 -0.00013 -0.00001 0.00019 0.00016 0.00010 -0.00045 -0.00008 -0.00025 0.00001 0.00005 -0.00004 0.00007 -0.00008 -0.00008 -0.00022 0.00017 0.00002 -0.00030 -0.00010 -0.00011 0.00008 0.00015 0.00017 -0.00003 -0.00001 -0.00016 0.00011 0.00043 0.00070 -0.00027 0.00000 -0.00009 0.00010 0.00051 0.00070 0.00025 0.00043 -0.00109 -0.00083 -0.00011 0.00015 -0.00007 0.00018 0.00010 0.00017 -0.00018 -0.00010 0.00023 0.00016 0.00030 -0.00005 -0.00013 0.00002 1.94116 1.93840 1.93435 2.89217 2.90590 1.87581 3.23740 1.86517 1.82439 3.42511 3.29621 3.31498 2.90869 1.82396 2.73556 1.82552 1.83636 1.85278 1.86603 1.82603 1.82480 1.84081 2.69073 2.66381 2.71405 1.88223 1.88617 1.88062 1.85826 1.74216 1.84146 2.13432 2.06390 1.78011 1.89360 2.02977 1.94912 1.74549 1.93675 1.84790 1.77763 1.83260 1.81412 1.88606 1.89975 1.83868 1.90656 1.72201 1.83299 1.89149 1.95622 1.94575 1.90818 1.87580 1.88455 3.06163 3.12712 2.96806 2.93191 3.13768 3.03787 3.05922 3.13909 3.16006 3.15833 3.14004 3.13345 3.00618 3.17264 2.64626 -1.42110 -1.60939 0.60644 -1.04048 -2.98138 0.96679 -0.97411 0.71647 2.70657 -1.31315 0.67696 -2.47893 -0.65349 1.76809 -2.68965 -0.60546 1.21997 1.69164 -0.31977 -2.49909 1.77269 -0.11116 -2.12257 1.48615 -2.91675 -0.76757 1.11271 -2.57033 -0.69005 -0.77283 1.09186 1.21464 3.07933 1.22540 -2.95043 -0.83557 -2.87170 -0.76435 1.35051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.001250 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.287343e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 15 17 19 8 10 22 12 14 15 17 18 20 21 23 24 25 1.0272 1.0258 1.0236 1.5306 1.5377 0.9926 1.7131 0.987 0.9654 1.8126 1.7441 1.7545 1.5395 0.9652 1.4476 0.966 0.9718 0.9804 0.9875 0.9663 0.9656 0.9741 1.4238 1.4097 1.4363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 4 4 14 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 107.8391 108.0614 107.748 106.4714 99.834 105.5114 122.3238 118.2042 101.9924 108.5042 116.3046 111.6734 100.0207 110.9766 105.8798 101.8379 104.9984 103.9412 108.049 108.8626 105.3446 109.2039 98.6589 105.0184 108.3781 112.0809 111.4832 109.3333 107.477 107.9717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 11 5 1 5 5 1 1 11 5 1 5 2 3 4 6 8 15 17 2 3 4 6 8 15 11 16 13 19 7 13 16 11 16 13 19 7 13 5 13 3 7 5 1 2 5 13 3 7 5 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.4204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1782 170.0581 167.9755 179.7666 174.051 175.3059 179.8614 181.0723 180.9585 179.9082 179.5352 172.2371 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 6 6 9 9 15 15 9 9 15 15 17 17 2 2 12 12 8 8 8 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 4 14 4 14 4 14 3 18 3 18 3 18 20 21 20 21 20 21 14 15 14 15 23 24 25 23 24 151.6242 -81.4104 -92.2205 34.7449 -59.5982 -170.8146 55.3993 -55.8171 41.0423 155.0655 -75.2361 38.7872 -142.0229 -37.4488 101.2798 -154.1462 -34.6748 69.8993 96.9289 -18.3269 -143.2166 101.5276 -6.3831 -121.639 85.2124 -167.0699 -43.9723 63.7453 -147.2651 -39.5474 -44.2852 62.5495 69.604 176.4386 70.1973 -169.056 -47.8921 -164.5334 -43.7867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0250887263 PCM SMD-Coulomb. 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0.7102996 0.5681275 0.4580140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.27D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 1.62728449e+00 6.71682353e-01 4.87947507e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000399823 0.001124533 0.000169828 -0.001318767 0.001829155 -0.001474440 -0.000704733 -0.000011830 0.002346694 0.000413341 -0.000393423 -0.000275798 0.000705047 0.000268997 0.001247070 0.000031614 -0.000123802 -0.000472888 0.000061665 0.001420697 0.001770463 0.000313525 -0.000838553 -0.000229018 0.002323132 0.000239902 -0.001388535 -0.001751516 0.000237485 -0.000464394 0.002343225 0.000739482 0.001075039 -0.000977049 -0.001092634 0.002951173 0.002251645 -0.000589001 0.001401978 -0.002673233 -0.002553511 0.000216020 -0.000124917 0.001416252 -0.002649221 0.001387242 0.001904809 -0.000424404 0.001060597 -0.001424361 -0.000149753 -0.002539575 0.000589482 -0.002005557 0.001407050 0.000970715 -0.002731672 0.000172588 -0.004253004 0.000579764 -0.004654082 0.002913092 0.003149431 -0.000205558 0.006502308 0.004166386 0.008214075 -0.005597625 0.001423119 -0.008706167 -0.006220847 0.000184334 0.002571026 0.002941683 -0.008415621 0.008706167 0.002663734 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.075651168230 -860.075651553979 -0.000000385749 -860.075651552194 0.000000001784 -860.075651559474 -0.000000007280 -860.075651559526 -0.000000000052 -860.075651560 5 8.572820390872e+02 -3.650751359423e+03 1.127841297003e+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) PT20728.500S Tue Apr 25 08:50:45 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 -0.803607 0.560551 0.509520 0.440975 -0.788662 0.459348 -0.825600 0.541286 0.339476 0.325991 -0.746050 0.319631 -0.668055 0.298250 0.398478 -0.691505 0.424838 0.310534 -0.642935 0.306956 0.332334 0.944635 -0.449574 -0.436517 -0.460300 -0.00000 -24.64625 -24.64382 -24.63906 -19.17262 -19.13649 -19.13465 -19.13400 -19.13239 -19.12594 -19.12128 -6.85558 -1.19764 -1.15541 -1.15167 -1.07734 -1.03178 -1.02599 -1.02080 -1.01352 -1.00965 -1.00349 -0.58022 -0.57330 -0.57130 -0.54863 -0.54228 -0.54130 -0.53777 -0.53370 -0.52383 -0.49907 -0.49381 -0.44295 -0.43814 -0.42638 -0.42023 -0.41434 -0.40720 -0.40423 -0.40113 -0.39007 -0.38697 -0.38219 -0.36944 -0.36158 -0.33957 -0.33663 -0.33211 -0.32950 -0.32683 -0.32141 -0.00573 0.01939 0.02559 0.02965 0.06186 0.06880 0.07342 0.09007 0.10097 0.11291 0.12527 0.12891 0.13794 0.14111 0.14317 0.14747 0.14925 0.16402 0.16999 0.17822 0.18069 0.18794 0.19238 0.19781 0.20936 0.21610 0.21902 0.22629 0.23199 0.23829 0.24354 0.25160 0.25331 0.25787 0.26754 0.26815 0.27364 0.28114 0.28573 0.29008 0.29180 0.30326 0.30742 0.31134 0.31300 0.31841 0.32591 0.33993 0.35023 0.35279 0.36848 0.37609 0.39040 0.40512 0.41807 0.42818 0.45792 0.47726 0.48523 0.49688 0.50255 0.51220 0.52045 0.52816 0.54166 0.54711 0.55299 0.56035 0.57511 0.58409 0.59903 0.60723 0.61124 0.62067 0.62693 0.65785 0.67416 0.69295 0.70562 0.77399 0.91862 0.94740 0.96278 0.96791 0.98128 0.98512 0.99393 1.00289 1.01210 1.01846 1.03153 1.04395 1.06382 1.07295 1.08134 1.09042 1.09681 1.10511 1.12162 1.12957 1.13335 1.14496 1.16575 1.19311 1.22176 1.25522 1.26126 1.26539 1.27973 1.30257 1.31333 1.33256 1.33918 1.34626 1.35249 1.36089 1.36834 1.37796 1.38504 1.39821 1.40645 1.41716 1.42068 1.44192 1.44785 1.46537 1.47295 1.48755 1.51025 1.51961 1.52129 1.55514 1.55896 1.57420 1.59276 1.59351 1.62962 1.63261 1.65658 1.67119 1.70152 1.70368 1.73499 1.74942 1.75571 1.80957 1.84375 1.85887 1.87389 1.99103 2.00410 2.01431 2.02071 2.04044 2.04455 2.06180 2.07894 2.14676 2.20594 2.23013 2.25063 2.26076 2.28651 2.32014 2.35069 2.37345 2.40230 2.42119 2.45841 2.48753 2.57921 2.60830 2.61721 2.63227 2.66933 2.70195 2.72072 2.74019 2.75026 2.76909 2.79191 2.82238 2.85164 2.88043 3.07240 3.09466 3.10295 3.11334 3.12386 3.13349 3.14150 3.15108 3.15393 3.16929 3.17744 3.20677 3.21892 3.27750 3.28656 3.30284 3.30959 3.31413 3.33181 3.35815 3.50422 3.52793 3.67473 3.69980 3.70740 3.72790 3.74181 3.78638 3.80397 3.80939 3.82218 3.83900 3.84689 3.84989 3.86745 3.87573 3.90714 3.91286 3.91808 3.92404 3.93460 3.95160 3.95774 3.96705 4.09314 4.22113 4.23143 4.36030 4.65298 4.66348 4.95985 4.99289 5.00545 5.03531 5.04135 5.05052 5.13732 5.28880 5.36673 5.38698 5.39840 5.45308 5.47332 5.55267 5.63360 5.64726 5.65409 5.66815 5.71260 5.75396 5.75986 6.30548 6.31841 6.36541 6.40972 6.41625 6.45918 6.51490 6.62359 6.66132 14.54709 49.86215 49.88307 49.91191 49.92330 49.93471 49.94159 49.95960 66.83632 66.84530 66.85715 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 -0.734634 0.522901 0.504164 0.412777 -0.770180 0.432022 -0.814765 0.545122 0.346852 0.336521 -0.739320 0.327986 -0.649695 0.295486 0.362229 -0.686997 0.413979 0.309562 -0.663152 0.312978 0.324256 0.984924 -0.483127 -0.442666 -0.447224 -0.00000 1.91602684e+00 3.20733681e-01 8.62834179e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8701 0.8152 2.1931 5.4029 -86.6743 -53.2704 -68.8075 6.7228 -4.8238 -2.8830 -17.0902 16.3137 0.7766 6.7228 -4.8238 -2.8830 34.2828 -7.1607 25.4570 27.9194 27.5366 4.5030 -20.6773 -2.2440 -28.0090 25.7786 -1613.4309 -998.9019 -612.3207 91.6800 -35.5077 61.3191 -25.8413 -8.2463 28.4420 -324.3532 -368.9397 -224.3787 -19.7565 -29.5528 -13.0407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0756516 8.91E-9 1.41E-5 -5.7384715,-1.7822889,7.5207604,-9.4306581,-7.4802249,2.3785835 C01 [X(B1F3H14O7)] 1.6396595 1.3092433 -0.3404561 0.000027254 -0.000003923 -0.000005419 0.000024059 -0.000015238 0.000021563 0.000013507 0.000002735 0.000018022 0.000010207 -0.000014800 -0.000002732 0.000002265 0.000007472 -0.000027887 -0.000008791 0.000008372 -0.000000072 0.000007921 0.000015978 0.000022399 -0.000044195 -0.000031320 0.000000186 0.000001672 -0.000008260 0.000003337 0.000011610 0.000015264 0.000010860 -0.000007239 -0.000015782 -0.000016963 0.000002649 -0.000021125 0.000005459 -0.000004737 -0.000007547 0.000006825 -0.000011347 -0.000008616 -0.000015056 -0.000004991 -0.000007895 -0.000013232 0.000012935 -0.000015420 0.000001218 -0.000008186 0.000022132 0.000020421 0.000006149 0.000011741 0.000014125 0.000002144 0.000003374 0.000017902 -0.000018948 0.000013793 -0.000024004 -0.000004261 0.000016185 -0.000016379 -0.000016144 0.000010875 -0.000017549 0.000004266 -0.000001960 -0.000003177 0.000005069 0.000014005 0.000000187 -0.000002868 0.000009961 -0.000000034 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:.1755,1.9016,1.459;.8934,1.3849,1.9813;.5281,2.0551,.5081;2.0244,-.2188,2.0561;2.2838,-.0891,-1.5629;1.6171,-.5817,-2.0987;-1.8997,.4065,1.2935;-.6562,1.3088,1.3915;3.1008,-.0871,-2.0773;-2.6819,.9685,1.2325;2.0054,.5749,2.6519;1.723,.2496,3.5166;1.8858,-1.4245,.847;.9221,-1.5308,.781;2.1316,-.975,.0111;1.0897,2.2755,-.9063;1.5413,1.4441,-1.1891;.3527,2.3881,-1.521;.2015,-1.3617,-2.7811;.2415,-2.309,-2.5979;-.4687,-1.0137,-2.1658;-1.8818,-.5996,.2528;-.9262,-1.5941,.6062;-3.1429,-1.2049,.0792;-1.4794,-.044,-1.0091; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF29 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1755,1.9016,1.459;.8934,1.3849,1.9813;.5281,2.0551,.5081;2.0244,-.2188,2.0561;2.2838,-.0891,-1.5629;1.6171,-.5817,-2.0987;-1.8997,.4065,1.2935;-.6562,1.3088,1.3915;3.1008,-.0871,-2.0773;-2.6819,.9685,1.2325;2.0054,.5749,2.6519;1.723,.2496,3.5166;1.8858,-1.4245,.847;.9221,-1.5308,.781;2.1316,-.975,.0111;1.0897,2.2755,-.9063;1.5413,1.4441,-1.1891;.3527,2.3881,-1.521;.2015,-1.3617,-2.7811;.2415,-2.309,-2.5979;-.4687,-1.0137,-2.1658;-1.8818,-.5996,.2528;-.9262,-1.5941,.6062;-3.1429,-1.2049,.0792;-1.4794,-.044,-1.0091; Optimization 7H2O-BF3/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF29/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 5 5 6 7 7 7 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 15 17 19 8 10 22 12 14 15 17 18 20 21 23 24 25 1.0272 1.0258 1.0236 1.5306 1.5377 0.9926 1.7131 0.987 0.9654 1.8126 1.7441 1.7545 1.5395 0.9652 1.4476 0.966 0.9718 0.9804 0.9875 0.9663 0.9656 0.9741 1.4238 1.4097 1.4363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 4 4 14 3 3 17 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 107.8391 108.0614 107.748 106.4714 99.834 105.5114 122.3238 118.2042 101.9924 108.5042 116.3046 111.6734 100.0207 110.9766 105.8798 101.8379 104.9984 103.9412 108.049 108.8626 105.3446 109.2039 98.6589 105.0184 108.3781 112.0809 111.4832 109.3333 107.477 107.9717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 5 1 5 5 1 1 11 5 1 5 5 2 3 4 6 8 15 17 2 3 4 6 8 15 17 11 16 13 19 7 13 16 11 16 13 19 7 13 16 5 13 3 7 5 1 2 5 13 3 7 5 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.4204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1782 170.0581 167.9755 179.7666 174.051 175.3059 179.8614 181.0723 180.9585 179.9082 179.5352 172.2371 181.7832 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 6 6 9 9 15 15 9 9 15 15 17 17 2 2 12 12 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 13 13 13 13 22 22 22 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 4 14 4 14 4 14 3 18 3 18 3 18 20 21 20 21 20 21 14 15 14 15 23 24 25 23 24 25 151.6242 -81.4104 -92.2205 34.7449 -59.5982 -170.8146 55.3993 -55.8171 41.0423 155.0655 -75.2361 38.7872 -142.0229 -37.4488 101.2798 -154.1462 -34.6748 69.8993 96.9289 -18.3269 -143.2166 101.5276 -6.3831 -121.639 85.2124 -167.0699 -43.9723 63.7453 -147.2651 -39.5474 -44.2852 62.5495 69.604 176.4386 70.1973 -169.056 -47.8921 -164.5334 -43.7867 77.3772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00100 0.00123 0.00170 0.00201 0.00233 0.00277 0.00375 0.00422 0.00523 0.00602 0.00651 0.00880 0.00970 0.01013 0.01087 0.01212 0.01332 0.01404 0.01414 0.01571 0.01603 0.01719 0.01805 0.01840 0.02004 0.02221 0.02375 0.02625 0.02661 0.03000 0.03072 0.03394 0.03666 0.03849 0.04048 0.04938 0.05736 0.06202 0.06486 0.06869 0.07041 0.07749 0.08048 0.08266 0.09603 0.15799 0.16479 0.18886 0.22399 0.26898 0.28070 0.32574 0.34398 0.35582 0.36546 0.38255 0.42258 0.43845 0.45240 0.45819 0.48023 0.49187 0.49897 0.52368 0.52436 0.52536 0.52648 0.52726 1.62578 Angle between quadratic step and forces= 65.93 degrees. 1 2 3 0.00070986 0.00000122 0.00000000 0.00000075 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 1.94110 1.93845 1.93424 2.89239 2.90578 1.87582 3.23726 1.86513 1.82439 3.42526 3.29581 3.31544 2.90919 1.82395 2.73555 1.82551 1.83635 1.85275 1.86608 1.82603 1.82481 1.84084 2.69058 2.66389 2.71413 1.88215 1.88603 1.88056 1.85828 1.74243 1.84152 2.13495 2.06305 1.78010 1.89376 2.02990 1.94907 1.74569 1.93691 1.84795 1.77741 1.83257 1.81412 1.88581 1.90001 1.83861 1.90597 1.72192 1.83292 1.89155 1.95618 1.94575 1.90823 1.87583 1.88446 3.06166 3.12725 2.96807 2.93173 3.13752 3.03776 3.05967 3.13917 3.16031 3.15832 3.13999 3.13348 3.00610 3.17271 2.64634 -1.42088 -1.60955 0.60641 -1.04019 -2.98128 0.96690 -0.97419 0.71632 2.70640 -1.31312 0.67696 -2.47877 -0.65360 1.76767 -2.69036 -0.60519 1.21997 1.69173 -0.31987 -2.49960 1.77199 -0.11141 -2.12300 1.48724 -2.91592 -0.76746 1.11257 -2.57026 -0.69023 -0.77292 1.09169 1.21482 3.07943 1.22517 -2.95058 -0.83587 -2.87165 -0.76422 1.35049 0.00001 -0.00000 0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00022 0.00037 -0.00054 0.00071 0.00001 -0.00025 -0.00001 -0.00001 0.00025 0.00092 -0.00029 -0.00144 0.00001 0.00013 0.00001 0.00001 0.00003 -0.00014 -0.00000 -0.00002 -0.00004 0.00005 -0.00008 -0.00008 -0.00004 0.00035 0.00016 0.00009 -0.00102 0.00061 -0.00176 0.00236 -0.00049 -0.00031 -0.00021 0.00012 0.00003 0.00008 0.00005 0.00026 0.00012 -0.00002 0.00012 -0.00003 0.00003 0.00205 0.00069 0.00013 -0.00015 -0.00001 0.00007 0.00000 0.00003 0.00006 -0.00028 -0.00006 -0.00025 -0.00001 0.00034 0.00013 -0.00003 -0.00028 -0.00014 0.00030 -0.00029 0.00018 0.00022 0.00021 0.00059 0.00030 0.00093 0.00064 -0.00039 -0.00052 -0.00009 -0.00023 0.00018 0.00023 -0.00026 -0.00021 -0.00064 -0.00029 0.00102 0.00137 -0.00031 0.00004 -0.00108 -0.00105 0.00101 0.00105 0.00004 0.00008 -0.00295 -0.00211 -0.00032 0.00052 0.00032 0.00115 0.00055 0.00059 0.00057 0.00062 -0.00062 -0.00072 -0.00060 -0.00113 -0.00123 -0.00111 0.00010 -0.00022 0.00037 -0.00054 0.00071 0.00001 -0.00025 -0.00001 -0.00001 0.00025 0.00092 -0.00029 -0.00144 0.00001 0.00013 0.00001 0.00001 0.00003 -0.00014 -0.00000 -0.00002 -0.00004 0.00005 -0.00008 -0.00008 -0.00004 0.00035 0.00016 0.00009 -0.00102 0.00061 -0.00176 0.00236 -0.00049 -0.00031 -0.00021 0.00012 0.00003 0.00008 0.00005 0.00026 0.00012 -0.00002 0.00012 -0.00003 0.00003 0.00205 0.00069 0.00012 -0.00015 -0.00001 0.00007 0.00000 0.00003 0.00006 -0.00028 -0.00006 -0.00025 -0.00001 0.00034 0.00013 -0.00003 -0.00028 -0.00014 0.00030 -0.00029 0.00018 0.00022 0.00021 0.00059 0.00030 0.00093 0.00064 -0.00039 -0.00052 -0.00009 -0.00023 0.00018 0.00023 -0.00026 -0.00021 -0.00064 -0.00029 0.00102 0.00137 -0.00031 0.00004 -0.00109 -0.00105 0.00101 0.00105 0.00004 0.00008 -0.00295 -0.00211 -0.00032 0.00052 0.00032 0.00115 0.00055 0.00059 0.00057 0.00062 -0.00062 -0.00072 -0.00060 -0.00113 -0.00123 -0.00111 1.94120 1.93823 1.93461 2.89185 2.90649 1.87583 3.23701 1.86512 1.82438 3.42551 3.29673 3.31515 2.90775 1.82396 2.73568 1.82551 1.83636 1.85278 1.86594 1.82603 1.82479 1.84080 2.69063 2.66381 2.71405 1.88211 1.88638 1.88071 1.85837 1.74141 1.84213 2.13319 2.06541 1.77961 1.89345 2.02968 1.94919 1.74572 1.93699 1.84800 1.77767 1.83269 1.81410 1.88593 1.89998 1.83865 1.90802 1.72261 1.83304 1.89141 1.95617 1.94582 1.90823 1.87585 1.88452 3.06139 3.12719 2.96782 2.93172 3.13786 3.03790 3.05963 3.13889 3.16017 3.15863 3.13970 3.13366 3.00632 3.17293 2.64693 -1.42058 -1.60862 0.60705 -1.04058 -2.98180 0.96680 -0.97442 0.71650 2.70663 -1.31338 0.67675 -2.47940 -0.65389 1.76868 -2.68899 -0.60550 1.22001 1.69064 -0.32092 -2.49859 1.77304 -0.11136 -2.12292 1.48429 -2.91803 -0.76778 1.11309 -2.56995 -0.68908 -0.77237 1.09229 1.21539 3.08006 1.22455 -2.95130 -0.83647 -2.87278 -0.76545 1.34938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.002646 0.000710 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.254709e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 805.5665451376 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) -0.0252811617 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.027186 0.000000 1.025782 1.659190 0.000000 2.875975 1.963867 3.131435 0.000000 4.188136 4.082604 3.459672 3.630612 0.000000 4.571913 4.586659 3.864413 4.190421 0.986986 0.000000 2.563010 3.038314 3.037906 4.046040 5.089775 4.985020 0.000000 1.023556 1.659733 1.655297 3.156038 4.396178 4.574164 1.539478 0.000000 5.001805 4.848864 4.229875 4.273233 0.965426 1.564138 6.050615 5.300550 0.000000 3.014431 3.676525 3.465534 4.923147 5.795832 5.655216 0.965195 2.060282 6.746043 0.000000 2.555810 1.530589 2.994963 0.992640 4.275919 4.904776 4.138054 3.035055 4.899316 4.913378 0.000000 3.059048 2.081948 3.706606 1.563097 5.121586 5.677450 4.253302 3.361322 5.770847 5.013738 0.966016 0.000000 3.789818 3.188134 3.750421 1.713085 2.783762 3.075652 4.228601 3.772098 3.437465 5.170979 2.696187 3.155240 0.000000 3.577506 3.153210 3.617770 2.135876 3.070267 3.110695 3.460892 3.305564 3.873057 4.409017 3.017883 3.360713 0.971752 0.000000 3.768019 3.314224 3.464058 2.182938 1.812570 2.206954 4.450175 3.859145 2.467552 5.332869 3.064627 3.735625 0.980432 1.537735 0.000000 2.563285 3.028166 1.537673 3.983806 2.729165 3.140564 4.155546 3.043460 3.316225 4.528598 4.048660 4.905836 4.171015 4.166842 3.534481 0.000000 3.014581 3.236511 2.068932 3.678332 1.744068 2.221848 4.368063 3.392191 2.359104 4.891439 3.965473 4.858379 3.534569 3.621404 2.764215 0.987487 0.000000 3.024709 3.683047 2.063714 4.731378 3.141218 3.278954 4.113576 3.265847 3.740013 4.336653 4.840747 5.641671 4.742709 4.580489 4.101451 0.966295 1.553662 0.000000 5.350599 5.541045 4.753959 5.294113 2.727545 1.754454 4.913586 5.027712 3.244414 5.463804 6.043401 6.676255 4.000518 3.638227 3.416370 4.187246 3.493105 3.958723 0.000000 5.847444 5.919391 5.364212 5.404387 3.189047 2.263874 5.205865 5.459823 3.658368 5.827572 6.244145 6.791802 3.918390 3.533586 3.487032 4.959675 4.214202 4.820200 0.965647 0.000000 4.696074 4.980615 4.190531 4.967006 2.965553 2.131115 4.003822 4.252426 3.688889 4.513942 5.644030 6.220007 3.845661 3.299274 3.391461 3.851436 3.321800 3.558428 0.974132 1.539129 0.000000 3.455908 3.824565 3.594444 4.319107 4.572644 4.215615 1.447590 2.537839 5.524267 2.014731 4.716524 4.936391 3.902282 3.001296 4.038140 4.294079 4.239429 4.131038 3.758332 3.944184 2.831497 0.000000 3.763145 3.751836 3.929573 3.563599 4.156207 3.848331 2.328597 3.019354 5.068401 3.168934 4.181365 4.345994 2.827327 1.857605 3.176110 4.617945 4.306077 4.692419 3.577656 3.484394 2.868798 1.423795 0.000000 4.750427 5.159174 4.928330 5.619751 5.778487 5.271547 2.369998 3.771598 6.699558 2.503315 6.024330 6.132609 5.091727 4.138035 5.280019 5.567757 5.528807 5.262151 4.403505 4.454213 3.496816 1.409671 2.311560 0.000000 3.551847 4.076048 3.276908 4.658582 3.804033 3.326365 2.383526 2.875850 4.703347 2.737861 5.092183 5.551892 4.083561 3.344010 3.866177 3.462802 3.372143 3.087688 2.775239 3.258254 1.816531 1.436254 2.306144 2.302040 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0499,-1.8477,1.17;1.6204,-1.978,.3258;1.2909,-.9363,1.5744;2.1445,-1.2516,-1.4218;1.9014,2.0816,-.0032;1.0373,2.5548,-.0633;-1.4076,-1.7594,.4477;.067,-1.8132,.8866;2.5872,2.7609,-.0201;-1.9554,-2.0814,1.1742;2.4807,-2.0505,-.9381;2.2347,-2.8109,-1.4807;1.4339,.1968,-1.9978;.4919,.043,-1.8154;1.6917,.8826,-1.3463;1.6811,.4313,2.1592;1.7805,1.0672,1.4103;.9436,.7683,2.6847;-.6416,3.06,-.1272;-.8961,3.2007,-1.0481;-1.0584,2.216,.1237;-1.881,-.4874,-.0558;-1.2746,-.2522,-1.3224;-3.2833,-.4624,-.1979;-1.504,.5944,.8104; 0.7102996 0.5681275 0.4580140 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.27D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075651559565 -860.075651560 1 8.572820260696e+02 -3.650751356425e+03 1.127841307023e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.47D+01 1.10D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.73D+00 1.59D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.23D-02 1.94D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.17D-04 9.44D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.13D-07 4.17D-05. 50 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.61D-10 1.16D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.30D-13 3.64D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.87D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.010 0.445 94.697 -1.351 0.059 91.574 89.507 1.113 88.485 -1.462 0.029 86.614 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4293.900S Tue Apr 25 08:59:45 2023 -24.64625 -24.64382 -24.63906 -19.17262 -19.13649 -19.13465 -19.13400 -19.13239 -19.12594 -19.12128 -6.85558 -1.19764 -1.15541 -1.15167 -1.07734 -1.03178 -1.02599 -1.02080 -1.01352 -1.00965 -1.00349 -0.58022 -0.57330 -0.57130 -0.54863 -0.54228 -0.54130 -0.53777 -0.53370 -0.52383 -0.49906 -0.49381 -0.44295 -0.43814 -0.42638 -0.42023 -0.41434 -0.40720 -0.40423 -0.40113 -0.39007 -0.38697 -0.38219 -0.36944 -0.36158 -0.33957 -0.33663 -0.33211 -0.32950 -0.32683 -0.32141 -0.00573 0.01939 0.02559 0.02965 0.06186 0.06880 0.07342 0.09007 0.10097 0.11291 0.12527 0.12891 0.13794 0.14111 0.14317 0.14747 0.14925 0.16402 0.16999 0.17822 0.18069 0.18794 0.19238 0.19781 0.20936 0.21610 0.21902 0.22629 0.23199 0.23829 0.24354 0.25160 0.25331 0.25787 0.26754 0.26815 0.27364 0.28114 0.28573 0.29008 0.29180 0.30326 0.30742 0.31134 0.31300 0.31841 0.32591 0.33993 0.35023 0.35279 0.36848 0.37609 0.39040 0.40512 0.41807 0.42818 0.45792 0.47726 0.48523 0.49688 0.50255 0.51220 0.52045 0.52816 0.54166 0.54711 0.55299 0.56035 0.57511 0.58409 0.59903 0.60723 0.61124 0.62067 0.62693 0.65785 0.67416 0.69295 0.70562 0.77399 0.91862 0.94740 0.96278 0.96791 0.98128 0.98512 0.99393 1.00289 1.01210 1.01846 1.03153 1.04395 1.06382 1.07295 1.08134 1.09042 1.09681 1.10511 1.12162 1.12957 1.13335 1.14496 1.16575 1.19311 1.22176 1.25522 1.26126 1.26539 1.27973 1.30257 1.31333 1.33256 1.33918 1.34626 1.35249 1.36089 1.36834 1.37796 1.38504 1.39821 1.40645 1.41716 1.42068 1.44192 1.44785 1.46537 1.47295 1.48755 1.51025 1.51961 1.52129 1.55514 1.55896 1.57420 1.59276 1.59351 1.62962 1.63261 1.65658 1.67119 1.70152 1.70368 1.73499 1.74942 1.75571 1.80957 1.84375 1.85887 1.87389 1.99103 2.00410 2.01431 2.02071 2.04044 2.04455 2.06180 2.07894 2.14676 2.20594 2.23013 2.25063 2.26076 2.28651 2.32014 2.35069 2.37345 2.40230 2.42119 2.45841 2.48753 2.57921 2.60830 2.61721 2.63227 2.66933 2.70195 2.72072 2.74019 2.75026 2.76909 2.79191 2.82238 2.85164 2.88043 3.07240 3.09466 3.10295 3.11334 3.12386 3.13349 3.14150 3.15108 3.15393 3.16929 3.17744 3.20677 3.21892 3.27750 3.28656 3.30284 3.30959 3.31413 3.33181 3.35815 3.50422 3.52793 3.67473 3.69980 3.70740 3.72790 3.74182 3.78638 3.80397 3.80939 3.82218 3.83900 3.84689 3.84989 3.86745 3.87573 3.90714 3.91286 3.91808 3.92404 3.93460 3.95160 3.95774 3.96705 4.09314 4.22113 4.23143 4.36030 4.65298 4.66348 4.95985 4.99289 5.00544 5.03531 5.04135 5.05052 5.13732 5.28880 5.36673 5.38698 5.39840 5.45308 5.47332 5.55267 5.63360 5.64726 5.65409 5.66815 5.71261 5.75396 5.75986 6.30548 6.31841 6.36542 6.40972 6.41625 6.45919 6.51490 6.62359 6.66132 14.54709 49.86215 49.88307 49.91191 49.92330 49.93471 49.94159 49.95960 66.83632 66.84530 66.85715 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 -0.734634 0.522901 0.504164 0.412777 -0.770181 0.432023 -0.814765 0.545122 0.346853 0.336521 -0.739320 0.327986 -0.649694 0.295486 0.362228 -0.686997 0.413979 0.309562 -0.663153 0.312978 0.324257 0.984923 -0.483126 -0.442666 -0.447224 -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 0.837553 0.008694 -0.478244 0.001443 0.008020 0.036544 -0.025918 0.984923 -0.483126 -0.442666 -0.447224 0.00000 1.91602771e+00 3.20733730e-01 8.62831514e-01 9.50095882e+01 4.44768183e-01 9.46967454e+01 -1.35074342e+00 5.88791788e-02 9.15735187e+01 -12.6651 0.0004 0.0007 0.0010 5.3236 13.1327 35.5123 39.9588 47.6594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3734 39.3177 47.4454 52.2606 61.0988 65.2824 74.5640 79.9137 116.4653 143.9118 160.3400 191.7490 201.0333 234.0800 241.0940 248.4061 273.6237 282.8500 296.8513 308.5354 337.4399 348.8314 358.5033 369.6064 393.1176 406.4032 422.0044 456.6049 482.1539 494.4340 504.5768 512.5179 534.5483 556.4479 598.4301 688.2329 737.8902 743.8226 798.0918 820.5453 860.9129 883.6482 917.1215 969.4714 1022.7662 1029.5998 1134.6004 1338.8174 1595.3140 1612.9148 1626.0803 1636.2423 1652.0275 1702.8866 1755.3276 2531.2639 2586.2140 2779.3264 3239.7913 3322.2499 3374.3161 3503.9933 3643.0387 3696.6349 3816.6698 3818.5823 3825.6003 3827.0061 3828.1703 8.5049 5.6806 7.2026 7.2990 7.2286 7.4328 5.5239 5.1796 6.5971 7.2476 5.8149 3.1720 4.7651 5.7839 4.7833 4.1482 1.3335 1.3165 4.4378 4.5307 3.4454 1.8276 1.5852 1.1715 1.1455 1.6591 1.0601 1.1089 2.1075 1.8913 7.2166 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-0.000008970 0.000008290 -0.000000182 0.000007914 0.000015987 0.000022371 -0.000044316 -0.000031412 0.000000178 0.000001799 -0.000008253 0.000003266 0.000011622 0.000015253 0.000010857 -0.000007270 -0.000015720 -0.000016938 0.000002647 -0.000021120 0.000005459 -0.000004974 -0.000007297 0.000006557 -0.000011037 -0.000008642 -0.000015066 -0.000005069 -0.000008125 -0.000012919 0.000012931 -0.000015522 0.000001202 -0.000008236 0.000022250 0.000020433 0.000006183 0.000011729 0.000014155 0.000002159 0.000003469 0.000017828 -0.000018926 0.000013680 -0.000023977 -0.000004269 0.000016228 -0.000016310 -0.000015956 0.000010694 -0.000017403 0.000004123 -0.000001804 -0.000003233 0.000005029 0.000014008 0.000000173 -0.000002869 0.000009996 -0.000000092 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:.1755,1.9016,1.459;.8934,1.3849,1.9813;.5281,2.0551,.5081;2.0244,-.2188,2.0561;2.2838,-.0891,-1.5629;1.6171,-.5817,-2.0987;-1.8997,.4065,1.2935;-.6562,1.3088,1.3915;3.1008,-.0871,-2.0773;-2.6819,.9685,1.2325;2.0054,.5749,2.6519;1.723,.2496,3.5166;1.8858,-1.4245,.847;.9221,-1.5308,.781;2.1316,-.975,.0111;1.0897,2.2755,-.9063;1.5413,1.4441,-1.1891;.3527,2.3881,-1.521;.2015,-1.3617,-2.7811;.2415,-2.309,-2.5979;-.4687,-1.0137,-2.1658;-1.8818,-.5996,.2528;-.9262,-1.5941,.6062;-3.1429,-1.2049,.0792;-1.4794,-.044,-1.0091; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1755,1.9016,1.459;.8934,1.3849,1.9813;.5281,2.0551,.5081;2.0244,-.2188,2.0561;2.2838,-.0891,-1.5629;1.6171,-.5817,-2.0987;-1.8997,.4065,1.2935;-.6562,1.3088,1.3915;3.1008,-.0871,-2.0773;-2.6819,.9685,1.2325;2.0054,.5749,2.6519;1.723,.2496,3.5166;1.8858,-1.4245,.847;.9221,-1.5308,.781;2.1316,-.975,.0111;1.0897,2.2755,-.9063;1.5413,1.4441,-1.1891;.3527,2.3881,-1.521;.2015,-1.3617,-2.7811;.2415,-2.309,-2.5979;-.4687,-1.0137,-2.1658;-1.8818,-.5996,.2528;-.9262,-1.5941,.6062;-3.1429,-1.2049,.0792;-1.4794,-.044,-1.0091; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 805.5665451376 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) -0.0252811617 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027186 0.000000 1.025782 1.659190 0.000000 2.875975 1.963867 3.131435 0.000000 4.188136 4.082604 3.459672 3.630612 0.000000 4.571913 4.586659 3.864413 4.190421 0.986986 0.000000 2.563010 3.038314 3.037906 4.046040 5.089775 4.985020 0.000000 1.023556 1.659733 1.655297 3.156038 4.396178 4.574164 1.539478 0.000000 5.001805 4.848864 4.229875 4.273233 0.965426 1.564138 6.050615 5.300550 0.000000 3.014431 3.676525 3.465534 4.923147 5.795832 5.655216 0.965195 2.060282 6.746043 0.000000 2.555810 1.530589 2.994963 0.992640 4.275919 4.904776 4.138054 3.035055 4.899316 4.913378 0.000000 3.059048 2.081948 3.706606 1.563097 5.121586 5.677450 4.253302 3.361322 5.770847 5.013738 0.966016 0.000000 3.789818 3.188134 3.750421 1.713085 2.783762 3.075652 4.228601 3.772098 3.437465 5.170979 2.696187 3.155240 0.000000 3.577506 3.153210 3.617770 2.135876 3.070267 3.110695 3.460892 3.305564 3.873057 4.409017 3.017883 3.360713 0.971752 0.000000 3.768019 3.314224 3.464058 2.182938 1.812570 2.206954 4.450175 3.859145 2.467552 5.332869 3.064627 3.735625 0.980432 1.537735 0.000000 2.563285 3.028166 1.537673 3.983806 2.729165 3.140564 4.155546 3.043460 3.316225 4.528598 4.048660 4.905836 4.171015 4.166842 3.534481 0.000000 3.014581 3.236511 2.068932 3.678332 1.744068 2.221848 4.368063 3.392191 2.359104 4.891439 3.965473 4.858379 3.534569 3.621404 2.764215 0.987487 0.000000 3.024709 3.683047 2.063714 4.731378 3.141218 3.278954 4.113576 3.265847 3.740013 4.336653 4.840747 5.641671 4.742709 4.580489 4.101451 0.966295 1.553662 0.000000 5.350599 5.541045 4.753959 5.294113 2.727545 1.754454 4.913586 5.027712 3.244414 5.463804 6.043401 6.676255 4.000518 3.638227 3.416370 4.187246 3.493105 3.958723 0.000000 5.847444 5.919391 5.364212 5.404387 3.189047 2.263874 5.205865 5.459823 3.658368 5.827572 6.244145 6.791802 3.918390 3.533586 3.487032 4.959675 4.214202 4.820200 0.965647 0.000000 4.696074 4.980615 4.190531 4.967006 2.965553 2.131115 4.003822 4.252426 3.688889 4.513942 5.644030 6.220007 3.845661 3.299274 3.391461 3.851436 3.321800 3.558428 0.974132 1.539129 0.000000 3.455908 3.824565 3.594444 4.319107 4.572644 4.215615 1.447590 2.537839 5.524267 2.014731 4.716524 4.936391 3.902282 3.001296 4.038140 4.294079 4.239429 4.131038 3.758332 3.944184 2.831497 0.000000 3.763145 3.751836 3.929573 3.563599 4.156207 3.848331 2.328597 3.019354 5.068401 3.168934 4.181365 4.345994 2.827327 1.857605 3.176110 4.617945 4.306077 4.692419 3.577656 3.484394 2.868798 1.423795 0.000000 4.750427 5.159174 4.928330 5.619751 5.778487 5.271547 2.369998 3.771598 6.699558 2.503315 6.024330 6.132609 5.091727 4.138035 5.280019 5.567757 5.528807 5.262151 4.403505 4.454213 3.496816 1.409671 2.311560 0.000000 3.551847 4.076048 3.276908 4.658582 3.804033 3.326365 2.383526 2.875850 4.703347 2.737861 5.092183 5.551892 4.083561 3.344010 3.866177 3.462802 3.372143 3.087688 2.775239 3.258254 1.816531 1.436254 2.306144 2.302040 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0499,-1.8477,1.17;1.6204,-1.978,.3258;1.2909,-.9363,1.5744;2.1445,-1.2516,-1.4218;1.9014,2.0816,-.0032;1.0373,2.5548,-.0633;-1.4076,-1.7594,.4477;.067,-1.8132,.8866;2.5872,2.7609,-.0201;-1.9554,-2.0814,1.1742;2.4807,-2.0505,-.9381;2.2347,-2.8109,-1.4807;1.4339,.1968,-1.9978;.4919,.043,-1.8154;1.6917,.8826,-1.3463;1.6811,.4313,2.1592;1.7805,1.0672,1.4103;.9436,.7683,2.6847;-.6416,3.06,-.1272;-.8961,3.2007,-1.0481;-1.0584,2.216,.1237;-1.881,-.4874,-.0558;-1.2746,-.2522,-1.3224;-3.2833,-.4624,-.1979;-1.504,.5944,.8104; 0.7102996 0.5681275 0.4580140 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.27D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075651559595 -860.075651559560 0.000000000035 -860.075651560 2 8.572820343995e+02 -3.650751368722e+03 1.127841310990e+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. PT107.600S Tue Apr 25 09:00:00 2023 -24.64625 -24.64382 -24.63906 -19.17262 -19.13649 -19.13465 -19.13400 -19.13239 -19.12594 -19.12128 -6.85558 -1.19764 -1.15541 -1.15167 -1.07734 -1.03178 -1.02599 -1.02080 -1.01352 -1.00965 -1.00349 -0.58022 -0.57330 -0.57130 -0.54863 -0.54228 -0.54130 -0.53777 -0.53370 -0.52383 -0.49907 -0.49381 -0.44295 -0.43814 -0.42638 -0.42023 -0.41434 -0.40720 -0.40423 -0.40113 -0.39007 -0.38697 -0.38219 -0.36944 -0.36158 -0.33957 -0.33663 -0.33211 -0.32950 -0.32683 -0.32141 -0.00573 0.01939 0.02559 0.02965 0.06186 0.06880 0.07342 0.09007 0.10097 0.11291 0.12527 0.12891 0.13794 0.14111 0.14317 0.14747 0.14925 0.16402 0.16999 0.17822 0.18069 0.18794 0.19238 0.19781 0.20936 0.21610 0.21902 0.22629 0.23199 0.23829 0.24354 0.25160 0.25331 0.25787 0.26754 0.26815 0.27364 0.28114 0.28573 0.29008 0.29180 0.30326 0.30742 0.31134 0.31300 0.31841 0.32591 0.33993 0.35023 0.35279 0.36848 0.37609 0.39040 0.40512 0.41807 0.42818 0.45792 0.47726 0.48523 0.49688 0.50255 0.51220 0.52045 0.52816 0.54166 0.54711 0.55299 0.56035 0.57511 0.58409 0.59903 0.60723 0.61124 0.62067 0.62693 0.65785 0.67416 0.69295 0.70562 0.77399 0.91862 0.94740 0.96278 0.96791 0.98128 0.98512 0.99393 1.00289 1.01210 1.01846 1.03153 1.04395 1.06382 1.07295 1.08134 1.09042 1.09681 1.10511 1.12162 1.12957 1.13335 1.14496 1.16575 1.19311 1.22176 1.25522 1.26126 1.26539 1.27973 1.30257 1.31333 1.33256 1.33918 1.34626 1.35249 1.36089 1.36834 1.37796 1.38504 1.39821 1.40645 1.41716 1.42068 1.44192 1.44785 1.46537 1.47295 1.48755 1.51025 1.51961 1.52129 1.55514 1.55896 1.57420 1.59276 1.59351 1.62962 1.63261 1.65658 1.67119 1.70152 1.70368 1.73499 1.74942 1.75571 1.80957 1.84375 1.85887 1.87389 1.99103 2.00410 2.01431 2.02071 2.04044 2.04455 2.06180 2.07894 2.14676 2.20594 2.23013 2.25063 2.26076 2.28651 2.32014 2.35069 2.37345 2.40230 2.42119 2.45841 2.48753 2.57921 2.60830 2.61721 2.63227 2.66933 2.70195 2.72072 2.74019 2.75026 2.76909 2.79191 2.82238 2.85164 2.88043 3.07240 3.09466 3.10295 3.11334 3.12386 3.13349 3.14150 3.15108 3.15393 3.16929 3.17744 3.20677 3.21892 3.27750 3.28656 3.30284 3.30959 3.31413 3.33181 3.35815 3.50422 3.52793 3.67473 3.69980 3.70740 3.72790 3.74181 3.78638 3.80397 3.80939 3.82218 3.83900 3.84689 3.84989 3.86745 3.87573 3.90714 3.91286 3.91808 3.92404 3.93460 3.95160 3.95774 3.96705 4.09314 4.22113 4.23143 4.36030 4.65298 4.66348 4.95985 4.99289 5.00544 5.03531 5.04135 5.05052 5.13732 5.28880 5.36673 5.38698 5.39840 5.45308 5.47332 5.55267 5.63360 5.64726 5.65409 5.66815 5.71261 5.75396 5.75986 6.30548 6.31841 6.36542 6.40972 6.41625 6.45919 6.51490 6.62359 6.66132 14.54709 49.86215 49.88307 49.91191 49.92330 49.93471 49.94159 49.95960 66.83632 66.84530 66.85715 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 -0.734634 0.522901 0.504164 0.412777 -0.770180 0.432022 -0.814765 0.545122 0.346852 0.336521 -0.739320 0.327986 -0.649695 0.295486 0.362229 -0.686997 0.413979 0.309562 -0.663152 0.312978 0.324257 0.984923 -0.483127 -0.442666 -0.447224 -0.00000 4.8701 0.8152 2.1931 5.4029 -86.6743 -53.2704 -68.8075 6.7228 -4.8238 -2.8830 -17.0902 16.3137 0.7766 6.7228 -4.8238 -2.8830 34.2829 -7.1607 25.4570 27.9194 27.5367 4.5030 -20.6773 -2.2440 -28.0090 25.7786 -1613.4309 -998.9018 -612.3208 91.6800 -35.5076 61.3191 -25.8413 -8.2463 28.4420 -324.3532 -368.9397 -224.3787 -19.7565 -29.5528 -13.0407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0756516 RMSD=6.881e-09 Dipole=1.6396601,1.3092426,-0.3404558 Quadrupole=-5.7384717,-1.7822875,7.5207592,-9.4306581,-7.4802236,2.3785799 PG=C01 [X(B1F3H14O7)] 0 0.175461081 1.9016358471 1.4590403418 0 0.8933554331 1.3849245664 1.981294232 0 0.5281039112 2.0551183928 0.5080852732 0 2.0243628726 -0.2188215341 2.056080332 0 2.2837865573 -0.0891323821 -1.5629279821 0 1.6170624761 -0.5816600912 -2.0986857482 0 -1.8996509168 0.4064704314 1.2934748779 0 -0.6561867485 1.3087870783 1.3915186944 0 3.1008008052 -0.0870992618 -2.0772533846 0 -2.681946302 0.9685198876 1.2325204439 0 2.005436147 0.5748562312 2.6519415328 0 1.7230184903 0.2495634382 3.5165866476 0 1.8857662822 -1.4244715884 0.8470061696 0 0.9221016932 -1.5307619996 0.781012241 0 2.1316260663 -0.9749671092 0.0110964995 0 1.0897309692 2.275481133 -0.9062889283 0 1.5412681199 1.444076382 -1.1891496309 0 0.3527489611 2.3880810808 -1.5210278507 0 0.2014527775 -1.3616883352 -2.7811183001 0 0.2414526298 -2.3089593068 -2.5979453315 0 -0.468727578 -1.0136710218 -2.1657517502 0 -1.8817578282 -0.5995764256 0.2527696901 0 -0.9261753263 -1.5941262129 0.6062181104 0 -3.1429433372 -1.2049264398 0.0791786532 0 -1.4794397892 -0.043956818 -1.0090748623 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1755,1.9016,1.459;.8934,1.3849,1.9813;.5281,2.0551,.5081;2.0244,-.2188,2.0561;2.2838,-.0891,-1.5629;1.6171,-.5817,-2.0987;-1.8997,.4065,1.2935;-.6562,1.3088,1.3915;3.1008,-.0871,-2.0773;-2.6819,.9685,1.2325;2.0054,.5749,2.6519;1.723,.2496,3.5166;1.8858,-1.4245,.847;.9221,-1.5308,.781;2.1316,-.975,.0111;1.0897,2.2755,-.9063;1.5413,1.4441,-1.1891;.3527,2.3881,-1.521;.2015,-1.3617,-2.7811;.2415,-2.309,-2.5979;-.4687,-1.0137,-2.1658;-1.8818,-.5996,.2528;-.9262,-1.5941,.6062;-3.1429,-1.2049,.0792;-1.4794,-.044,-1.0091; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 805.5665451376 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) -0.0252811617 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027186 0.000000 1.025782 1.659190 0.000000 2.875975 1.963867 3.131435 0.000000 4.188136 4.082604 3.459672 3.630612 0.000000 4.571913 4.586659 3.864413 4.190421 0.986986 0.000000 2.563010 3.038314 3.037906 4.046040 5.089775 4.985020 0.000000 1.023556 1.659733 1.655297 3.156038 4.396178 4.574164 1.539478 0.000000 5.001805 4.848864 4.229875 4.273233 0.965426 1.564138 6.050615 5.300550 0.000000 3.014431 3.676525 3.465534 4.923147 5.795832 5.655216 0.965195 2.060282 6.746043 0.000000 2.555810 1.530589 2.994963 0.992640 4.275919 4.904776 4.138054 3.035055 4.899316 4.913378 0.000000 3.059048 2.081948 3.706606 1.563097 5.121586 5.677450 4.253302 3.361322 5.770847 5.013738 0.966016 0.000000 3.789818 3.188134 3.750421 1.713085 2.783762 3.075652 4.228601 3.772098 3.437465 5.170979 2.696187 3.155240 0.000000 3.577506 3.153210 3.617770 2.135876 3.070267 3.110695 3.460892 3.305564 3.873057 4.409017 3.017883 3.360713 0.971752 0.000000 3.768019 3.314224 3.464058 2.182938 1.812570 2.206954 4.450175 3.859145 2.467552 5.332869 3.064627 3.735625 0.980432 1.537735 0.000000 2.563285 3.028166 1.537673 3.983806 2.729165 3.140564 4.155546 3.043460 3.316225 4.528598 4.048660 4.905836 4.171015 4.166842 3.534481 0.000000 3.014581 3.236511 2.068932 3.678332 1.744068 2.221848 4.368063 3.392191 2.359104 4.891439 3.965473 4.858379 3.534569 3.621404 2.764215 0.987487 0.000000 3.024709 3.683047 2.063714 4.731378 3.141218 3.278954 4.113576 3.265847 3.740013 4.336653 4.840747 5.641671 4.742709 4.580489 4.101451 0.966295 1.553662 0.000000 5.350599 5.541045 4.753959 5.294113 2.727545 1.754454 4.913586 5.027712 3.244414 5.463804 6.043401 6.676255 4.000518 3.638227 3.416370 4.187246 3.493105 3.958723 0.000000 5.847444 5.919391 5.364212 5.404387 3.189047 2.263874 5.205865 5.459823 3.658368 5.827572 6.244145 6.791802 3.918390 3.533586 3.487032 4.959675 4.214202 4.820200 0.965647 0.000000 4.696074 4.980615 4.190531 4.967006 2.965553 2.131115 4.003822 4.252426 3.688889 4.513942 5.644030 6.220007 3.845661 3.299274 3.391461 3.851436 3.321800 3.558428 0.974132 1.539129 0.000000 3.455908 3.824565 3.594444 4.319107 4.572644 4.215615 1.447590 2.537839 5.524267 2.014731 4.716524 4.936391 3.902282 3.001296 4.038140 4.294079 4.239429 4.131038 3.758332 3.944184 2.831497 0.000000 3.763145 3.751836 3.929573 3.563599 4.156207 3.848331 2.328597 3.019354 5.068401 3.168934 4.181365 4.345994 2.827327 1.857605 3.176110 4.617945 4.306077 4.692419 3.577656 3.484394 2.868798 1.423795 0.000000 4.750427 5.159174 4.928330 5.619751 5.778487 5.271547 2.369998 3.771598 6.699558 2.503315 6.024330 6.132609 5.091727 4.138035 5.280019 5.567757 5.528807 5.262151 4.403505 4.454213 3.496816 1.409671 2.311560 0.000000 3.551847 4.076048 3.276908 4.658582 3.804033 3.326365 2.383526 2.875850 4.703347 2.737861 5.092183 5.551892 4.083561 3.344010 3.866177 3.462802 3.372143 3.087688 2.775239 3.258254 1.816531 1.436254 2.306144 2.302040 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0499,-1.8477,1.17;1.6204,-1.978,.3258;1.2909,-.9363,1.5744;2.1445,-1.2516,-1.4218;1.9014,2.0816,-.0032;1.0373,2.5548,-.0633;-1.4076,-1.7594,.4477;.067,-1.8132,.8866;2.5872,2.7609,-.0201;-1.9554,-2.0814,1.1742;2.4807,-2.0505,-.9381;2.2347,-2.8109,-1.4807;1.4339,.1968,-1.9978;.4919,.043,-1.8154;1.6917,.8826,-1.3463;1.6811,.4313,2.1592;1.7805,1.0672,1.4103;.9436,.7683,2.6847;-.6416,3.06,-.1272;-.8961,3.2007,-1.0481;-1.0584,2.216,.1237;-1.881,-.4874,-.0558;-1.2746,-.2522,-1.3224;-3.2833,-.4624,-.1979;-1.504,.5944,.8104; 0.7102996 0.5681275 0.4580140 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.27D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075651559594 -860.075651559561 0.000000000033 -860.075651560 2 8.572820343995e+02 -3.650751368722e+03 1.127841310990e+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 7.7900 159.16 0.0207 0.000 50 52 0.10567 51 52 0.67053 51 53 0.10611 -859.789374815 2 Singlet-A 7.8511 157.92 0.0343 0.000 50 52 0.66455 50 53 -0.17199 3 Singlet-A 7.9270 156.41 0.0708 0.000 48 52 -0.14749 49 52 0.63746 49 53 0.19474 4 Singlet-A 8.0500 154.02 0.0256 0.000 48 52 0.64468 48 53 0.15320 49 52 0.15055 5 Singlet-A 8.1879 151.42 0.0887 0.000 46 52 0.15621 47 52 0.64988 6 Singlet-A 8.3045 149.30 0.0641 0.000 46 52 0.64010 46 54 0.16017 47 52 -0.14296 7 Singlet-A 8.6004 144.16 0.0058 0.000 50 52 0.18127 50 53 0.64105 51 53 0.13848 8 Singlet-A 8.6694 143.01 0.0014 0.000 50 53 -0.13177 51 52 -0.11069 51 53 0.67006 9 Singlet-A 8.7379 141.89 0.0241 0.000 51 52 -0.14064 51 54 0.58270 51 55 -0.32824 10 Singlet-A 8.7865 141.11 0.0270 0.000 45 52 0.15650 48 53 -0.12179 49 52 -0.22281 49 53 0.56282 49 54 -0.20080 11 Singlet-A 8.8206 140.56 0.0316 0.000 45 52 0.65692 45 53 -0.13735 49 53 -0.12738 12 Singlet-A 8.8584 139.96 0.0045 0.000 50 54 0.65897 50 55 -0.16990 13 Singlet-A 8.8918 139.44 0.0122 0.000 48 52 -0.14125 48 53 0.36991 49 53 0.13182 49 54 0.13206 51 54 0.23201 51 55 0.44114 14 Singlet-A 8.9093 139.16 0.0078 0.000 47 53 0.10190 48 52 -0.11595 48 53 0.42996 49 53 0.15321 51 54 -0.25398 51 55 -0.39184 15 Singlet-A 8.9608 138.36 0.0013 0.000 50 54 0.19123 50 55 0.64980 16 Singlet-A 9.0061 137.67 0.0121 0.000 44 52 0.13229 48 53 -0.21730 49 53 0.16144 49 54 0.56312 49 55 0.12452 17 Singlet-A 9.0281 137.33 0.0048 0.000 44 52 0.60976 46 54 -0.11619 47 53 -0.15215 48 54 -0.18073 18 Singlet-A 9.0431 137.10 0.0135 0.000 44 52 0.21761 46 54 0.16880 46 55 -0.14846 47 54 -0.15878 48 53 0.11769 48 54 0.46491 49 53 -0.11963 49 55 -0.20072 50 55 0.10072 19 Singlet-A 9.0701 136.69 0.0047 0.000 44 52 0.17521 46 53 0.15150 47 52 -0.11277 47 53 0.60800 49 54 -0.10409 20 Singlet-A 9.1352 135.72 0.0222 0.000 46 52 0.11208 46 54 -0.25241 47 54 0.22604 47 55 -0.18274 48 54 0.36554 48 55 0.33860 49 55 0.18539 PT3455.800S Tue Apr 25 09:07:17 2023 -24.64625 -24.64382 -24.63906 -19.17262 -19.13649 -19.13465 -19.13400 -19.13239 -19.12594 -19.12128 -6.85558 -1.19764 -1.15541 -1.15167 -1.07734 -1.03178 -1.02599 -1.02080 -1.01352 -1.00965 -1.00349 -0.58022 -0.57330 -0.57130 -0.54863 -0.54228 -0.54130 -0.53777 -0.53370 -0.52383 -0.49907 -0.49381 -0.44295 -0.43814 -0.42638 -0.42023 -0.41434 -0.40720 -0.40423 -0.40113 -0.39007 -0.38697 -0.38219 -0.36944 -0.36158 -0.33957 -0.33663 -0.33211 -0.32950 -0.32683 -0.32141 -0.00573 0.01939 0.02559 0.02965 0.06186 0.06880 0.07342 0.09007 0.10097 0.11291 0.12527 0.12891 0.13794 0.14111 0.14317 0.14747 0.14925 0.16402 0.16999 0.17822 0.18069 0.18794 0.19238 0.19781 0.20936 0.21610 0.21902 0.22629 0.23199 0.23829 0.24354 0.25160 0.25331 0.25787 0.26754 0.26815 0.27364 0.28114 0.28573 0.29008 0.29180 0.30326 0.30742 0.31134 0.31300 0.31841 0.32591 0.33993 0.35023 0.35279 0.36848 0.37609 0.39040 0.40512 0.41807 0.42818 0.45792 0.47726 0.48523 0.49688 0.50255 0.51220 0.52045 0.52816 0.54166 0.54711 0.55299 0.56035 0.57511 0.58409 0.59903 0.60723 0.61124 0.62067 0.62693 0.65785 0.67416 0.69295 0.70562 0.77399 0.91862 0.94740 0.96278 0.96791 0.98128 0.98512 0.99393 1.00289 1.01210 1.01846 1.03153 1.04395 1.06382 1.07295 1.08134 1.09042 1.09681 1.10511 1.12162 1.12957 1.13335 1.14496 1.16575 1.19311 1.22176 1.25522 1.26126 1.26539 1.27973 1.30257 1.31333 1.33256 1.33918 1.34626 1.35249 1.36089 1.36834 1.37796 1.38504 1.39821 1.40645 1.41716 1.42068 1.44192 1.44785 1.46537 1.47295 1.48755 1.51025 1.51961 1.52129 1.55514 1.55896 1.57420 1.59276 1.59351 1.62962 1.63261 1.65658 1.67119 1.70152 1.70368 1.73499 1.74942 1.75571 1.80957 1.84375 1.85887 1.87389 1.99103 2.00410 2.01431 2.02071 2.04044 2.04455 2.06180 2.07894 2.14676 2.20594 2.23013 2.25063 2.26076 2.28651 2.32014 2.35069 2.37345 2.40230 2.42119 2.45841 2.48753 2.57921 2.60830 2.61721 2.63227 2.66933 2.70195 2.72072 2.74019 2.75026 2.76909 2.79191 2.82238 2.85164 2.88043 3.07240 3.09466 3.10295 3.11334 3.12386 3.13349 3.14150 3.15108 3.15393 3.16929 3.17744 3.20677 3.21892 3.27750 3.28656 3.30284 3.30959 3.31413 3.33181 3.35815 3.50422 3.52793 3.67473 3.69980 3.70740 3.72790 3.74181 3.78638 3.80397 3.80939 3.82218 3.83900 3.84689 3.84989 3.86745 3.87573 3.90714 3.91286 3.91808 3.92404 3.93460 3.95160 3.95774 3.96705 4.09314 4.22113 4.23143 4.36030 4.65298 4.66348 4.95985 4.99289 5.00544 5.03531 5.04135 5.05052 5.13732 5.28880 5.36673 5.38698 5.39840 5.45308 5.47332 5.55267 5.63360 5.64726 5.65409 5.66815 5.71261 5.75396 5.75986 6.30548 6.31841 6.36542 6.40972 6.41625 6.45919 6.51490 6.62359 6.66132 14.54709 49.86215 49.88307 49.91191 49.92330 49.93471 49.94159 49.95960 66.83632 66.84530 66.85715 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 -0.734634 0.522901 0.504164 0.412777 -0.770180 0.432022 -0.814765 0.545122 0.346852 0.336521 -0.739320 0.327986 -0.649695 0.295486 0.362229 -0.686997 0.413979 0.309562 -0.663152 0.312978 0.324257 0.984923 -0.483127 -0.442666 -0.447224 0.00000 4.8701 0.8152 2.1931 5.4029 -86.6743 -53.2704 -68.8075 6.7228 -4.8238 -2.8830 -17.0902 16.3137 0.7766 6.7228 -4.8238 -2.8830 34.2829 -7.1607 25.4570 27.9194 27.5367 4.5030 -20.6773 -2.2440 -28.0090 25.7786 -1613.4309 -998.9018 -612.3208 91.6800 -35.5076 61.3191 -25.8413 -8.2463 28.4420 -324.3532 -368.9397 -224.3787 -19.7565 -29.5528 -13.0407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0756516 RMSD=6.881e-09 PG=C01 [X(B1F3H14O7)] 0 0.175461081 1.9016358471 1.4590403418 0 0.8933554331 1.3849245664 1.981294232 0 0.5281039112 2.0551183928 0.5080852732 0 2.0243628726 -0.2188215341 2.056080332 0 2.2837865573 -0.0891323821 -1.5629279821 0 1.6170624761 -0.5816600912 -2.0986857482 0 -1.8996509168 0.4064704314 1.2934748779 0 -0.6561867485 1.3087870783 1.3915186944 0 3.1008008052 -0.0870992618 -2.0772533846 0 -2.681946302 0.9685198876 1.2325204439 0 2.005436147 0.5748562312 2.6519415328 0 1.7230184903 0.2495634382 3.5165866476 0 1.8857662822 -1.4244715884 0.8470061696 0 0.9221016932 -1.5307619996 0.781012241 0 2.1316260663 -0.9749671092 0.0110964995 0 1.0897309692 2.275481133 -0.9062889283 0 1.5412681199 1.444076382 -1.1891496309 0 0.3527489611 2.3880810808 -1.5210278507 0 0.2014527775 -1.3616883352 -2.7811183001 0 0.2414526298 -2.3089593068 -2.5979453315 0 -0.468727578 -1.0136710218 -2.1657517502 0 -1.8817578282 -0.5995764256 0.2527696901 0 -0.9261753263 -1.5941262129 0.6062181104 0 -3.1429433372 -1.2049264398 0.0791786532 0 -1.4794397892 -0.043956818 -1.0090748623 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1755,1.9016,1.459;.8934,1.3849,1.9813;.5281,2.0551,.5081;2.0244,-.2188,2.0561;2.2838,-.0891,-1.5629;1.6171,-.5817,-2.0987;-1.8997,.4065,1.2935;-.6562,1.3088,1.3915;3.1008,-.0871,-2.0773;-2.6819,.9685,1.2325;2.0054,.5749,2.6519;1.723,.2496,3.5166;1.8858,-1.4245,.847;.9221,-1.5308,.781;2.1316,-.975,.0111;1.0897,2.2755,-.9063;1.5413,1.4441,-1.1891;.3527,2.3881,-1.521;.2015,-1.3617,-2.7811;.2415,-2.309,-2.5979;-.4687,-1.0137,-2.1658;-1.8818,-.5996,.2528;-.9262,-1.5941,.6062;-3.1429,-1.2049,.0792;-1.4794,-.044,-1.0091; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 805.5665451376 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) -0.0252811617 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027186 0.000000 1.025782 1.659190 0.000000 2.875975 1.963867 3.131435 0.000000 4.188136 4.082604 3.459672 3.630612 0.000000 4.571913 4.586659 3.864413 4.190421 0.986986 0.000000 2.563010 3.038314 3.037906 4.046040 5.089775 4.985020 0.000000 1.023556 1.659733 1.655297 3.156038 4.396178 4.574164 1.539478 0.000000 5.001805 4.848864 4.229875 4.273233 0.965426 1.564138 6.050615 5.300550 0.000000 3.014431 3.676525 3.465534 4.923147 5.795832 5.655216 0.965195 2.060282 6.746043 0.000000 2.555810 1.530589 2.994963 0.992640 4.275919 4.904776 4.138054 3.035055 4.899316 4.913378 0.000000 3.059048 2.081948 3.706606 1.563097 5.121586 5.677450 4.253302 3.361322 5.770847 5.013738 0.966016 0.000000 3.789818 3.188134 3.750421 1.713085 2.783762 3.075652 4.228601 3.772098 3.437465 5.170979 2.696187 3.155240 0.000000 3.577506 3.153210 3.617770 2.135876 3.070267 3.110695 3.460892 3.305564 3.873057 4.409017 3.017883 3.360713 0.971752 0.000000 3.768019 3.314224 3.464058 2.182938 1.812570 2.206954 4.450175 3.859145 2.467552 5.332869 3.064627 3.735625 0.980432 1.537735 0.000000 2.563285 3.028166 1.537673 3.983806 2.729165 3.140564 4.155546 3.043460 3.316225 4.528598 4.048660 4.905836 4.171015 4.166842 3.534481 0.000000 3.014581 3.236511 2.068932 3.678332 1.744068 2.221848 4.368063 3.392191 2.359104 4.891439 3.965473 4.858379 3.534569 3.621404 2.764215 0.987487 0.000000 3.024709 3.683047 2.063714 4.731378 3.141218 3.278954 4.113576 3.265847 3.740013 4.336653 4.840747 5.641671 4.742709 4.580489 4.101451 0.966295 1.553662 0.000000 5.350599 5.541045 4.753959 5.294113 2.727545 1.754454 4.913586 5.027712 3.244414 5.463804 6.043401 6.676255 4.000518 3.638227 3.416370 4.187246 3.493105 3.958723 0.000000 5.847444 5.919391 5.364212 5.404387 3.189047 2.263874 5.205865 5.459823 3.658368 5.827572 6.244145 6.791802 3.918390 3.533586 3.487032 4.959675 4.214202 4.820200 0.965647 0.000000 4.696074 4.980615 4.190531 4.967006 2.965553 2.131115 4.003822 4.252426 3.688889 4.513942 5.644030 6.220007 3.845661 3.299274 3.391461 3.851436 3.321800 3.558428 0.974132 1.539129 0.000000 3.455908 3.824565 3.594444 4.319107 4.572644 4.215615 1.447590 2.537839 5.524267 2.014731 4.716524 4.936391 3.902282 3.001296 4.038140 4.294079 4.239429 4.131038 3.758332 3.944184 2.831497 0.000000 3.763145 3.751836 3.929573 3.563599 4.156207 3.848331 2.328597 3.019354 5.068401 3.168934 4.181365 4.345994 2.827327 1.857605 3.176110 4.617945 4.306077 4.692419 3.577656 3.484394 2.868798 1.423795 0.000000 4.750427 5.159174 4.928330 5.619751 5.778487 5.271547 2.369998 3.771598 6.699558 2.503315 6.024330 6.132609 5.091727 4.138035 5.280019 5.567757 5.528807 5.262151 4.403505 4.454213 3.496816 1.409671 2.311560 0.000000 3.551847 4.076048 3.276908 4.658582 3.804033 3.326365 2.383526 2.875850 4.703347 2.737861 5.092183 5.551892 4.083561 3.344010 3.866177 3.462802 3.372143 3.087688 2.775239 3.258254 1.816531 1.436254 2.306144 2.302040 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0499,-1.8477,1.17;1.6204,-1.978,.3258;1.2909,-.9363,1.5744;2.1445,-1.2516,-1.4218;1.9014,2.0816,-.0032;1.0373,2.5548,-.0633;-1.4076,-1.7594,.4477;.067,-1.8132,.8866;2.5872,2.7609,-.0201;-1.9554,-2.0814,1.1742;2.4807,-2.0505,-.9381;2.2347,-2.8109,-1.4807;1.4339,.1968,-1.9978;.4919,.043,-1.8154;1.6917,.8826,-1.3463;1.6811,.4313,2.1592;1.7805,1.0672,1.4103;.9436,.7683,2.6847;-.6416,3.06,-.1272;-.8961,3.2007,-1.0481;-1.0584,2.216,.1237;-1.881,-.4874,-.0558;-1.2746,-.2522,-1.3224;-3.2833,-.4624,-.1979;-1.504,.5944,.8104; 0.7102996 0.5681275 0.4580140 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 4.42D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.081115571236 -860.115928968478 -0.034813397242 -860.116086764815 -0.000157796337 -860.116239561937 -0.000152797122 -860.116247526138 -0.000007964201 -860.116248373632 -0.000000847494 -860.116248391074 -0.000000017442 -860.116248399064 -0.000000007990 -860.116248399088 -0.000000000023 -860.116248399 9 8.571654152991e+02 -3.651026021686e+03 1.128191986214e+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. PT1374.300S Tue Apr 25 09:10:10 2023 -24.64436 -24.64188 -24.63715 -19.17198 -19.13626 -19.13436 -19.13363 -19.13204 -19.12407 -19.12106 -6.84536 -1.19390 -1.15247 -1.14862 -1.07622 -1.03077 -1.02487 -1.01957 -1.01192 -1.00749 -1.00235 -0.57735 -0.57148 -0.57015 -0.54735 -0.54103 -0.54003 -0.53637 -0.53182 -0.52129 -0.49617 -0.49095 -0.44206 -0.43776 -0.42555 -0.41938 -0.41330 -0.40702 -0.40401 -0.40103 -0.38926 -0.38624 -0.38201 -0.36863 -0.36052 -0.33972 -0.33683 -0.33222 -0.32958 -0.32624 -0.32154 -0.00630 0.01855 0.02498 0.02903 0.06015 0.06658 0.07145 0.08818 0.09883 0.11080 0.12300 0.12707 0.13440 0.13752 0.14177 0.14453 0.14659 0.16059 0.16701 0.17533 0.17837 0.18488 0.18859 0.19128 0.20403 0.20958 0.21604 0.22152 0.22899 0.23297 0.23503 0.23970 0.24782 0.25208 0.25523 0.25810 0.26418 0.26869 0.27670 0.28034 0.28591 0.29624 0.29898 0.30196 0.30758 0.31137 0.31788 0.32531 0.33783 0.34145 0.35832 0.36553 0.38641 0.38990 0.39849 0.40902 0.42910 0.44225 0.44855 0.45187 0.46387 0.47107 0.48583 0.49231 0.49997 0.51178 0.51633 0.52859 0.53364 0.53873 0.54738 0.55003 0.55831 0.56588 0.57458 0.57949 0.59378 0.59476 0.61203 0.62875 0.63603 0.63765 0.64998 0.65734 0.66575 0.68025 0.68930 0.70008 0.71182 0.72242 0.72869 0.73241 0.74915 0.76671 0.79493 0.79967 0.80952 0.81919 0.83964 0.84599 0.85495 0.87121 0.87517 0.88018 0.89820 0.90503 0.91131 0.92247 0.93225 0.93714 0.95136 0.95476 0.97222 0.98232 0.98512 1.00031 1.00438 1.00695 1.01140 1.02268 1.03430 1.03783 1.04063 1.05036 1.05922 1.07010 1.07568 1.08961 1.09943 1.11076 1.11847 1.12356 1.12946 1.13314 1.14114 1.15419 1.16154 1.17221 1.17738 1.18614 1.19544 1.20394 1.21120 1.22674 1.24603 1.25052 1.26007 1.27404 1.28873 1.28948 1.31089 1.31904 1.32557 1.33363 1.34004 1.35386 1.35607 1.36087 1.36408 1.37859 1.38580 1.39656 1.39821 1.41555 1.43806 1.44167 1.44668 1.45614 1.46813 1.47369 1.49054 1.50111 1.51179 1.52634 1.53851 1.55134 1.56264 1.56421 1.57371 1.58167 1.60285 1.60954 1.62597 1.64338 1.65049 1.65494 1.67246 1.68170 1.69471 1.70297 1.71892 1.74370 1.75420 1.75689 1.77823 1.80500 1.81381 1.82819 1.84169 1.86901 1.88801 1.92437 1.93153 1.94435 1.96708 2.02805 2.04553 2.05340 2.05675 2.12130 2.19150 2.21718 2.23239 2.25070 2.25910 2.27947 2.30502 2.31364 2.33237 2.36445 2.37152 2.38811 2.52373 2.57479 2.59321 2.67952 2.68684 2.69192 2.73146 2.74751 2.76852 2.77986 2.78726 2.81463 2.83082 2.84057 2.84604 2.89725 2.92812 2.94770 2.98506 2.99971 3.00331 3.03491 3.11466 3.15052 3.15745 3.17719 3.18627 3.20402 3.22950 3.23480 3.25638 3.29070 3.29745 3.30387 3.31455 3.33379 3.33946 3.36123 3.37920 3.40656 3.41470 3.41749 3.44804 3.45493 3.47329 3.48082 3.48711 3.49761 3.51679 3.51887 3.53184 3.55582 3.57299 3.58330 3.60231 3.63519 3.66796 3.74193 3.77415 3.82278 3.84190 3.86025 3.88436 3.94440 3.94505 4.01983 4.03022 4.03514 4.05697 4.07129 4.08929 4.10005 4.10885 4.13234 4.15304 4.18917 4.19928 4.21436 4.22626 4.26765 4.31517 4.32052 4.33320 4.34961 4.36503 4.38497 4.45462 4.62306 4.62846 4.63821 4.64094 4.64968 4.66099 4.67201 4.68517 4.68948 4.69107 4.71524 4.71990 4.74316 4.76603 4.78541 4.80120 4.83986 4.85231 4.87410 4.88296 4.88741 4.90175 4.91157 4.92366 4.92870 4.95009 4.97533 5.00102 5.02560 5.03806 5.04795 5.06284 5.07107 5.07963 5.11276 5.12222 5.13401 5.15893 5.16825 5.18750 5.19037 5.21153 5.23805 5.26656 5.27780 5.28792 5.29473 5.29931 5.31301 5.32415 5.33906 5.34704 5.36613 5.37802 5.38474 5.40526 5.41814 5.44264 5.44479 5.46801 5.47025 5.47257 5.48538 5.50346 5.53594 5.55124 5.56175 5.58065 5.58953 5.59163 5.59618 5.60528 5.62521 5.63057 5.64755 5.68141 5.69506 5.72544 5.73252 5.75789 5.78247 5.79782 5.83913 5.84798 5.86556 5.89917 5.94012 5.94832 5.96223 6.11724 6.39095 6.46548 6.47856 6.50091 6.52025 6.58362 6.65008 6.65444 6.65707 6.65864 6.69138 6.71157 6.73310 6.73745 6.75399 6.76763 6.80197 6.86991 6.87752 6.92663 6.93441 6.94047 6.95510 6.98357 6.99852 7.00755 7.02173 7.02812 7.04035 7.08098 7.08563 7.10107 7.13423 7.14698 7.16815 7.22098 7.33697 7.36950 7.38798 7.43517 7.44828 7.65651 8.04659 8.06848 14.37181 14.38071 14.38297 14.39103 14.39550 14.40520 14.41265 14.41727 14.42169 14.42407 14.43262 14.43668 14.45150 14.45549 14.46128 14.46274 14.47740 14.49293 14.49583 14.51553 14.54808 14.65739 14.66458 14.67201 14.67795 14.68301 14.70274 14.86400 14.87073 14.97333 15.03820 15.04885 15.05214 15.07573 15.08759 15.99697 19.34377 19.34857 19.35581 19.36344 19.38141 19.38863 19.40533 19.43273 19.44914 19.47465 19.54292 19.56303 19.56758 19.63759 19.66635 49.99850 50.02647 50.02769 50.05024 50.06015 50.08052 50.16511 66.98637 67.06235 67.08024 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 -0.927493 0.610740 0.629736 0.515281 -0.780634 0.486378 -1.038515 0.714010 0.305190 0.299636 -0.829309 0.295105 -0.811104 0.376754 0.421854 -0.774058 0.489898 0.284075 -0.719606 0.291123 0.387495 1.289346 -0.544423 -0.560518 -0.410961 -0.00000 5.1327 0.7386 2.2650 5.6586 -85.4872 -52.7805 -68.0366 6.3766 -4.6267 -2.8654 -16.7191 15.9876 0.7315 6.3766 -4.6267 -2.8654 37.3171 -6.2419 25.1880 28.1219 26.2836 4.7348 -19.4272 -2.4942 -26.8314 24.9041 -1598.6111 -987.8075 -605.2894 88.3301 -34.1290 57.8363 -24.8425 -7.4056 26.9290 -322.4929 -364.5947 -224.2709 -19.7650 -29.0748 -13.2926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1162484 RMSD=6.720e-09 Dipole=1.7206545,1.3785763,-0.3085323 Quadrupole=-5.7139589,-1.6669295,7.3808884,-9.1517409,-7.2353617,2.4158786 PG=C01 [X(B1F3H14O7)] 0 0.175461081 1.9016358471 1.4590403418 0 0.8933554331 1.3849245664 1.981294232 0 0.5281039112 2.0551183928 0.5080852732 0 2.0243628726 -0.2188215341 2.056080332 0 2.2837865573 -0.0891323821 -1.5629279821 0 1.6170624761 -0.5816600912 -2.0986857482 0 -1.8996509168 0.4064704314 1.2934748779 0 -0.6561867485 1.3087870783 1.3915186944 0 3.1008008052 -0.0870992618 -2.0772533846 0 -2.681946302 0.9685198876 1.2325204439 0 2.005436147 0.5748562312 2.6519415328 0 1.7230184903 0.2495634382 3.5165866476 0 1.8857662822 -1.4244715884 0.8470061696 0 0.9221016932 -1.5307619996 0.781012241 0 2.1316260663 -0.9749671092 0.0110964995 0 1.0897309692 2.275481133 -0.9062889283 0 1.5412681199 1.444076382 -1.1891496309 0 0.3527489611 2.3880810808 -1.5210278507 0 0.2014527775 -1.3616883352 -2.7811183001 0 0.2414526298 -2.3089593068 -2.5979453315 0 -0.468727578 -1.0136710218 -2.1657517502 0 -1.8817578282 -0.5995764256 0.2527696901 0 -0.9261753263 -1.5941262129 0.6062181104 0 -3.1429433372 -1.2049264398 0.0791786532 0 -1.4794397892 -0.043956818 -1.0090748623