Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF39 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:.3497,1.986,1.0826;.9731,1.2193,1.3828;.5383,2.2046,.0832;2.0865,-.4042,1.0053;2.4474,.8087,-2.385;2.461,.074,-1.7347;-1.9898,1.0048,1.1659;-.6041,1.6142,1.1355;2.0024,.4434,-3.1562;-2.2888,.939,2.0796;1.8144,.0677,1.8308;1.2062,-.538,2.2703;.3022,-2.7647,-.7161;-.0814,-2.5553,-1.5743;-.3092,-2.364,-.0821;.7469,2.5459,-1.3307;1.3918,1.9036,-1.7337;-.092,2.3608,-1.7682;2.4151,-1.1451,-.4801;3.2085,-1.6901,-.4456;1.659,-1.7739,-.6008;-2.1671,-.2367,.4251;-1.4825,-1.3116,1.0592;-3.5191,-.5859,.326;-1.6358,-.0507,-.8532; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071874/Gau-39495.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071874/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF39 #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/ CONF39 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 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 19 8 10 22 12 14 15 21 17 18 20 21 23 24 25 1.0327 1.0403 1.0251 1.4948 1.4694 0.989 1.6921 0.9813 0.9625 1.6545 1.7499 1.5141 0.9637 1.4565 0.9643 0.963 0.9677 1.684 0.9954 0.9641 0.9632 0.9908 1.4235 1.3999 1.3968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 10 2 2 4 14 14 15 3 3 17 4 4 4 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 22 22 4 12 12 15 21 21 17 18 18 6 20 21 20 21 21 23 24 25 24 25 25 109.0156 106.1103 107.1226 104.668 104.0918 105.7634 109.2984 116.3773 112.7269 105.8024 105.3958 104.7252 104.0093 104.7161 102.7406 109.3649 105.5821 104.8375 109.2332 112.1012 103.6888 113.4701 112.0106 105.8967 111.0069 111.4823 107.7965 107.9202 108.9842 109.623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 1 1 11 5 1 5 13 2 3 4 6 8 17 21 2 3 4 6 8 17 21 11 16 19 19 7 16 19 11 16 19 19 7 16 19 5 13 3 1 12 2 1 5 13 3 1 12 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.1634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.1371 175.0123 175.127 178.4768 179.0519 175.5102 182.6402 177.6663 182.8893 180.3486 182.7274 180.8984 178.4374 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 9 9 9 17 17 17 2 2 2 12 12 12 8 8 8 10 10 10 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 13 13 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 4 20 21 4 20 21 6 20 21 6 20 21 23 24 25 23 24 25 4 6 20 4 6 20 75.4251 -53.3425 -169.1134 62.1191 -21.0094 -131.2078 93.5491 -16.6492 5.6126 117.9972 -108.9872 3.3974 15.7406 -96.6916 125.5642 13.132 -139.4268 95.0204 -26.01 -29.1923 -154.7451 84.2245 30.053 157.3002 -88.4927 139.8209 -92.9319 21.2752 69.9619 -169.6849 -49.329 -57.4589 62.8943 -176.7498 126.2291 10.0141 -115.967 18.277 -97.938 136.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 794.1735222487 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= 1.83D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 51 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00114 0.00160 0.00236 0.00426 0.00556 0.00700 0.00844 0.01096 0.01350 0.01408 0.01664 0.01842 0.02207 0.02462 0.02667 0.02895 0.03087 0.03821 0.04046 0.04413 0.04537 0.05197 0.05529 0.05856 0.05940 0.06157 0.06582 0.07155 0.07380 0.07678 0.07910 0.08277 0.08576 0.08831 0.09401 0.09726 0.11159 0.11363 0.11856 0.12201 0.12539 0.13445 0.14527 0.16247 0.23229 0.23605 0.25172 0.32132 0.37037 0.39643 0.40287 0.41185 0.43237 0.43714 0.45561 0.48134 0.49602 0.51207 0.51791 0.53891 0.54689 0.54747 0.54784 0.54883 0.55090 0.55209 0.85804 8.32958 -4.94940992e-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 1.93876 1.94662 1.93243 2.90873 2.89523 1.86686 3.29059 1.85777 1.82393 3.27838 3.35472 2.93267 1.82424 2.73749 1.82626 1.82501 1.84101 3.27134 1.86842 1.83581 1.82465 1.86883 2.71753 2.66410 2.68928 1.87354 1.86534 1.81564 1.83713 1.78267 1.95139 1.93662 1.97290 1.95512 1.87418 1.88718 1.83631 1.82832 1.90390 1.80336 1.90344 1.72266 1.84969 1.89206 2.00663 1.83603 2.05010 1.79934 1.85477 1.94254 1.96108 1.89039 1.88261 1.87664 1.90866 3.13351 3.04804 3.05717 2.98749 3.16381 3.06305 3.01459 3.15390 2.97666 3.15684 3.09521 3.28904 3.08977 3.16095 1.18563 -1.03407 3.13338 0.91368 -0.22040 -2.19083 1.71439 -0.25604 -0.34917 1.55538 -2.28360 -0.37905 0.75804 -1.07404 2.72015 0.88807 -2.79537 1.17145 -0.87821 -0.77911 -3.09547 1.13805 0.58797 2.92655 -1.31335 2.57926 -1.36534 0.67794 1.02348 3.13696 -1.03596 -1.17999 0.93349 3.04375 2.15667 0.20562 -1.98307 0.23964 -1.71141 2.38309 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00003 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00005 -0.00000 -0.00002 0.00001 0.00002 -0.00004 -0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00002 -0.00007 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00004 0.00001 0.00000 -0.00003 -0.00000 0.00007 0.00002 0.00002 -0.00006 -0.00003 -0.00004 -0.00004 0.00005 0.00001 0.00004 0.00000 0.00004 0.00001 -0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00005 -0.00001 0.00011 0.00000 0.00000 -0.00003 -0.00004 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00000 0.00002 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00001 -0.00002 0.00005 0.00000 0.00001 -0.00011 0.00006 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00007 -0.00006 -0.00000 0.00005 0.00006 -0.00005 -0.00001 0.00002 0.00001 0.00007 0.00003 0.00005 -0.00001 0.00004 0.00004 0.00005 0.00006 -0.00002 -0.00000 -0.00001 0.00000 0.00007 0.00006 0.00003 0.00002 -0.00008 -0.00008 -0.00010 -0.00010 0.00009 0.00016 0.00014 0.00007 0.00014 0.00013 -0.00003 -0.00013 -0.00010 -0.00010 -0.00019 -0.00017 -0.00008 -0.00008 -0.00007 -0.00005 -0.00006 -0.00005 0.00021 0.00015 0.00022 0.00019 0.00013 0.00020 0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00004 0.00026 0.00000 -0.00000 0.00005 -0.00005 0.00015 0.00000 0.00004 0.00000 -0.00000 0.00001 0.00023 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00004 -0.00003 0.00003 0.00004 0.00002 0.00003 -0.00023 -0.00005 0.00001 -0.00013 -0.00001 -0.00002 -0.00015 -0.00000 0.00000 -0.00006 -0.00030 0.00009 -0.00019 0.00004 0.00043 -0.00033 0.00031 -0.00016 -0.00023 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00005 -0.00006 -0.00041 -0.00003 -0.00000 0.00005 -0.00021 -0.00004 -0.00009 0.00002 -0.00019 -0.00000 -0.00009 0.00015 -0.00025 -0.00013 -0.00020 -0.00008 0.00005 0.00012 0.00012 0.00019 -0.00007 -0.00010 -0.00011 -0.00014 -0.00010 0.00004 -0.00020 -0.00006 0.00010 0.00021 0.00048 -0.00010 0.00002 0.00028 0.00007 -0.00002 0.00009 -0.00018 -0.00027 -0.00016 -0.00027 -0.00027 -0.00025 -0.00017 -0.00017 -0.00015 -0.00030 -0.00074 -0.00044 -0.00011 -0.00055 -0.00025 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00006 0.00037 0.00001 -0.00000 0.00002 -0.00009 0.00018 0.00000 0.00004 0.00000 -0.00000 0.00001 0.00022 0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00004 -0.00003 0.00004 0.00006 0.00001 0.00003 -0.00023 -0.00008 -0.00001 -0.00014 -0.00001 0.00000 -0.00020 0.00000 0.00000 -0.00003 -0.00027 0.00007 -0.00018 0.00003 0.00048 -0.00032 0.00032 -0.00027 -0.00017 0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00001 -0.00047 -0.00004 0.00005 0.00011 -0.00026 -0.00004 -0.00008 0.00003 -0.00012 0.00003 -0.00004 0.00014 -0.00021 -0.00009 -0.00015 -0.00003 0.00003 0.00012 0.00011 0.00019 0.00000 -0.00004 -0.00007 -0.00011 -0.00018 -0.00004 -0.00030 -0.00016 0.00019 0.00037 0.00062 -0.00002 0.00016 0.00041 0.00004 -0.00015 -0.00001 -0.00027 -0.00047 -0.00033 -0.00035 -0.00035 -0.00032 -0.00023 -0.00023 -0.00019 -0.00009 -0.00060 -0.00022 0.00008 -0.00043 -0.00005 1.93875 1.94664 1.93240 2.90874 2.89521 1.86680 3.29097 1.85778 1.82393 3.27840 3.35463 2.93285 1.82424 2.73753 1.82626 1.82501 1.84102 3.27156 1.86843 1.83582 1.82465 1.86879 2.71756 2.66406 2.68926 1.87358 1.86540 1.81565 1.83716 1.78244 1.95131 1.93662 1.97276 1.95511 1.87418 1.88698 1.83631 1.82832 1.90387 1.80309 1.90350 1.72248 1.84971 1.89254 2.00631 1.83634 2.04983 1.79917 1.85480 1.94254 1.96109 1.89038 1.88260 1.87662 1.90868 3.13354 3.04805 3.05670 2.98745 3.16385 3.06317 3.01433 3.15386 2.97658 3.15687 3.09509 3.28907 3.08973 3.16109 1.18542 -1.03416 3.13323 0.91365 -0.22037 -2.19071 1.71450 -0.25585 -0.34917 1.55534 -2.28367 -0.37916 0.75786 -1.07409 2.71986 0.88791 -2.79518 1.17182 -0.87759 -0.77913 -3.09532 1.13846 0.58801 2.92640 -1.31336 2.57898 -1.36581 0.67761 1.02313 3.13661 -1.03628 -1.18022 0.93326 3.04356 2.15658 0.20502 -1.98329 0.23972 -1.71184 2.38304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000021 0.001406 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.474192e-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 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 19 8 10 22 12 14 15 21 17 18 20 21 23 24 25 1.0259 1.0301 1.0226 1.5392 1.5321 0.9879 1.7413 0.9831 0.9652 1.7348 1.7752 1.5519 0.9653 1.4486 0.9664 0.9658 0.9742 1.7311 0.9887 0.9715 0.9656 0.9889 1.4381 1.4098 1.4231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 8 10 2 2 4 14 14 15 3 3 17 4 4 4 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 22 22 4 12 12 15 21 21 17 18 18 6 20 21 20 21 21 23 24 25 24 25 25 107.346 106.876 104.0283 105.2599 102.1392 111.8065 110.9603 113.0388 112.02 107.3825 108.1276 105.2131 104.7547 109.0853 103.3248 109.059 98.7012 105.9793 108.4068 114.9715 105.1966 117.462 103.0947 106.2707 111.2994 112.3614 108.3112 107.8655 107.5234 109.3581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 11 5 1 5 13 1 1 11 5 1 5 2 3 4 6 8 17 21 2 3 4 6 8 17 11 16 19 19 7 16 19 11 16 19 19 7 16 5 13 3 1 12 2 1 5 13 3 1 12 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.6396 175.1631 171.1703 181.2727 175.5001 172.7236 180.7054 170.5498 180.8735 177.3425 188.4483 177.0306 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 9 9 9 17 17 17 2 2 2 12 12 12 8 8 8 10 10 10 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 13 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 4 20 21 4 20 21 6 20 21 6 20 21 23 24 25 23 24 25 4 6 20 4 6 67.9318 -59.2477 179.5294 52.3499 -12.6282 -125.5255 98.2273 -14.6701 -20.0061 89.1166 -130.8406 -21.7179 43.4327 -61.5382 155.8534 50.8825 -160.1629 67.119 -50.318 -44.6394 -177.3575 65.2055 33.688 167.6791 -75.2495 147.7806 -78.2283 38.8431 58.6413 179.7347 -59.3559 -67.6086 53.4848 174.3942 123.568 11.781 -113.6216 13.7304 -98.0566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0244058250 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3497,1.986,1.0826;.9731,1.2193,1.3828;.5383,2.2046,.0832;2.0865,-.4042,1.0053;2.4474,.8087,-2.385;2.461,.074,-1.7347;-1.9898,1.0048,1.1659;-.6041,1.6142,1.1355;2.0024,.4434,-3.1562;-2.2888,.939,2.0796;1.8144,.0677,1.8308;1.2062,-.538,2.2703;.3022,-2.7647,-.7161;-.0814,-2.5553,-1.5743;-.3092,-2.364,-.0821;.7469,2.5459,-1.3307;1.3918,1.9036,-1.7337;-.092,2.3608,-1.7682;2.4151,-1.1451,-.4801;3.2085,-1.6901,-.4456;1.659,-1.7739,-.6008;-2.1671,-.2367,.4251;-1.4825,-1.3116,1.0592;-3.5191,-.5859,.326;-1.6358,-.0507,-.8532; 0.000000 1.032732 0.000000 1.040342 1.687892 0.000000 2.955540 2.004455 3.170621 0.000000 4.220239 4.066742 3.418276 3.618750 0.000000 4.006295 3.639278 3.397152 2.806474 0.981300 0.000000 2.538323 2.978620 3.000544 4.315947 5.686462 5.393458 0.000000 1.025120 1.644672 1.661674 3.366068 4.728030 4.472714 1.514062 0.000000 4.804067 4.718548 3.967256 4.247800 0.962475 1.538709 5.910482 5.155953 0.000000 3.008664 3.347324 3.685143 4.701290 6.510108 6.152899 0.963666 2.045833 6.787839 0.000000 2.526772 1.494814 3.041149 0.989025 4.326924 3.623604 3.973946 2.953699 5.004673 4.202115 0.000000 2.917898 1.982361 3.570835 1.546906 5.002519 4.241265 3.716753 3.032624 5.571688 3.799115 0.964315 0.000000 5.080035 4.552826 5.038687 3.423330 4.489569 3.708892 4.796297 4.839915 4.374516 5.314849 4.098341 3.833317 0.000000 5.279035 4.909612 5.078150 3.997681 4.285889 3.660976 4.881056 5.000077 3.979562 5.516717 4.697763 4.528597 0.963016 0.000000 4.551114 4.078024 4.649415 3.280663 4.792498 4.043342 3.966135 4.170749 4.761816 4.416076 3.752625 3.341340 0.967709 1.521531 0.000000 2.509085 3.028936 1.469365 3.994338 2.649741 3.035129 4.012167 2.962337 3.054462 4.840239 4.156443 4.763212 5.364530 5.173772 5.175054 0.000000 3.004058 3.218116 2.029759 3.648366 1.654456 2.119140 4.544279 3.507076 2.128090 5.386889 4.031676 4.693306 4.900556 4.698654 4.881899 0.995438 0.000000 2.909164 3.516670 1.962007 4.481489 3.039380 3.427623 3.748293 3.041619 3.160644 4.653354 4.673929 5.137874 5.247214 4.919954 5.021318 0.964058 1.552998 0.000000 4.063422 3.337684 3.880689 1.692140 2.728909 1.749894 5.170538 4.397677 3.139290 5.746550 2.678054 3.065045 2.672676 3.068961 3.010982 4.138850 3.451533 4.498465 0.000000 4.901196 4.099361 4.751641 2.239998 3.253417 2.309220 6.073062 5.287218 3.654319 6.596229 3.196160 3.565464 3.110423 3.584177 3.600124 4.978675 4.227822 5.390076 0.963214 0.000000 4.322567 3.655737 4.189478 2.153711 3.236438 2.311561 4.914873 4.428943 3.400605 5.489090 3.054249 3.158428 1.684020 2.141789 2.119240 4.474963 3.857257 4.639442 0.990777 1.559554 0.000000 3.421587 3.591471 3.660087 4.296318 5.503017 5.116712 1.456547 2.524571 5.538355 2.033403 4.233385 3.856825 3.713615 3.704538 2.869549 4.395125 4.680475 3.982951 4.758308 5.636348 4.249085 0.000000 3.772453 3.541228 4.171294 3.682952 5.639333 5.027590 2.373664 3.055729 5.744065 2.599375 3.656164 3.048673 2.906650 3.231883 1.945929 5.055890 5.137986 4.838845 4.193860 4.941001 3.583071 1.423463 0.000000 4.706917 4.955425 4.930374 5.649581 6.700264 6.359531 2.361048 3.740705 6.608513 2.629521 5.580182 5.109945 4.520603 4.394015 3.692082 5.545405 5.878480 4.981367 6.014776 6.861202 5.392885 1.399866 2.283006 0.000000 3.440609 3.663258 3.269510 4.175498 4.444893 4.192391 2.305697 2.791258 4.334079 3.163508 4.372872 4.250983 3.337775 3.034673 2.775929 3.556288 3.709483 3.005935 4.212688 5.130451 3.726768 1.396806 2.295851 2.285611 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:-.3311,-1.9511,1.1636;-.6987,-1.1297,1.6705;-.8727,-2.077,.2843;-1.6229,.6482,1.7208;-3.2696,-.2821,-1.3643;-2.9571,.4039,-.7361;2.019,-1.2964,.4627;.6292,-1.7133,.8952;-3.0592,.0706,-2.2348;2.6123,-1.3307,1.2213;-1.1631,.0915,2.3967;-.3611,.5811,2.6132;-.1899,2.8586,-.4655;-.1501,2.6567,-1.4063;.5323,2.3397,-.0838;-1.5893,-2.2946,-.9798;-2.23,-1.5474,-1.1289;-.9273,-2.1942,-1.6734;-2.3161,1.5216,.4481;-2.9633,2.1636,.7593;-1.5601,2.0511,.0879;2.119,-.0437,-.2737;1.8513,1.0688,.5731;3.396,.1289,-.8208;1.1699,-.0737,-1.2981; 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0.000000 1.025945 0.000000 1.030108 1.656460 0.000000 3.007846 2.062461 3.164708 0.000000 4.275873 4.113902 3.469673 3.633893 0.000000 4.125713 3.747617 3.486741 2.852338 0.983091 0.000000 2.568353 3.036666 2.918526 4.495106 5.874379 5.665132 0.000000 1.022599 1.645418 1.617874 3.468339 4.878089 4.690967 1.551902 0.000000 5.073093 4.942871 4.217362 4.358897 0.965183 1.548394 6.404204 5.571058 0.000000 3.089975 3.429989 3.659667 4.861773 6.685595 6.400291 0.965346 2.100503 7.251568 0.000000 2.565112 1.539233 3.031127 0.987900 4.328001 3.664056 4.128616 3.021108 5.126497 4.358400 0.000000 3.008247 2.056416 3.590242 1.552727 5.058850 4.333111 3.964875 3.167037 5.780705 4.028584 0.966415 0.000000 4.912880 4.477665 4.626127 3.514448 4.189332 3.522903 4.792949 4.760704 4.198706 5.329863 4.204199 4.086398 0.000000 5.130268 4.855554 4.669451 4.111107 3.957349 3.479821 4.956950 4.974701 3.794934 5.612438 4.815968 4.815224 0.965755 0.000000 4.322671 3.953852 4.155614 3.358813 4.487656 3.868987 3.895898 4.019462 4.640028 4.387724 3.851146 3.623174 0.974219 1.536562 0.000000 2.551549 3.041435 1.532088 3.952294 2.720870 3.069481 3.714888 2.873629 3.232385 4.620582 4.150813 4.726376 4.468277 4.200733 4.196168 0.000000 3.054092 3.259660 2.077056 3.649906 1.734843 2.166435 4.440631 3.520530 2.277121 5.319313 4.053445 4.709647 4.158906 3.877924 4.095528 0.988723 0.000000 2.801032 3.256908 1.934262 4.078803 3.159560 3.356925 3.240345 2.791216 3.497368 4.188784 4.311188 4.713048 3.904008 3.568809 3.554240 0.971467 1.565299 0.000000 4.171262 3.445864 3.914776 1.741308 2.750155 1.775243 5.431182 4.587457 3.191011 5.970320 2.726894 3.136992 2.714873 3.158259 3.054897 4.047740 3.407698 4.093237 0.000000 5.043508 4.244829 4.839628 2.320361 3.347664 2.380074 6.314082 5.480190 3.679360 6.795317 3.276811 3.612485 3.188829 3.694074 3.675766 4.976581 4.278174 5.040626 0.965561 0.000000 4.337418 3.697371 4.057270 2.216520 3.111847 2.219232 5.116470 4.543079 3.361587 5.666236 3.125835 3.305475 1.731119 2.241151 2.173304 4.069549 3.523153 3.879992 0.988940 1.563772 0.000000 3.360599 3.587329 3.420367 4.449223 5.600664 5.316448 1.448618 2.503301 5.952787 2.019656 4.365457 4.116560 3.697506 3.796641 2.783236 3.785595 4.335304 3.031469 4.986067 5.834754 4.435217 0.000000 3.557229 3.358386 3.728560 3.594880 5.402137 4.881560 2.383253 2.913921 5.769817 2.669273 3.611135 3.176884 2.775531 3.209447 1.805988 4.237516 4.513758 3.583746 4.110097 4.838729 3.497442 1.438053 0.000000 4.697829 4.952514 4.777323 5.745534 6.853588 6.579996 2.374848 3.766067 7.099617 2.572959 5.657155 5.278262 4.452634 4.488707 3.564024 5.017546 5.593157 4.179623 6.195894 6.988725 5.528394 1.409781 2.302040 0.000000 3.450367 3.794299 3.076822 4.545340 4.693130 4.590518 2.327899 2.857153 4.912058 3.182749 4.683317 4.690324 3.415722 3.173535 2.742542 2.850759 3.368711 1.932039 4.688481 5.588515 4.132328 1.423107 2.307730 2.311440 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:-.0719,-2.1676,.76;-.5685,-1.5563,1.4174;-.4785,-2.0097,-.1732;-1.8281,.0198,1.8454;-3.2725,-.4061,-1.4618;-3.1494,.174,-.6778;2.2561,-1.1521,.3784;.881,-1.8054,.6797;-3.4511,.194,-2.1964;2.831,-1.1845,1.1532;-1.3102,-.6216,2.3897;-.6523,-.0871,2.8538;-.6501,2.613,-.2135;-.6538,2.5472,-1.177;.1254,2.0947,.0677;-.8453,-1.6267,-1.6106;-1.7157,-1.1576,-1.6076;-.1725,-.9412,-1.7563;-2.6746,1.0921,.7656;-3.3477,1.6438,1.1838;-1.9844,1.7106,.4207;2.1414,.1891,-.157;1.4353,1.0545,.7487;3.3984,.771,-.4198;1.3893,.126,-1.3635; 0.8339107 0.4687644 0.4397783 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= 335 334 334 335 335 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= 1.80D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 336 336 337 337 MxSgAt= 25 MxSgA2= 25. 1 -2.43807717e+00 1.20455974e+00 3.48094516e-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 0.001178574 0.000815548 0.000309924 -0.001404423 0.002165519 -0.001021401 -0.000500881 -0.000590321 0.002914726 0.000510267 -0.000450179 -0.001345259 0.001944520 0.001739895 -0.000247345 0.000376008 -0.002312486 0.002306843 -0.000449162 0.002192873 0.000643776 0.000112503 -0.000188228 -0.000242505 -0.000807142 -0.000931117 -0.003317073 -0.001139288 -0.000786230 0.000773416 0.001862951 0.000129378 0.001590545 -0.001177369 -0.001637764 0.002108546 0.001789658 -0.001810027 0.000229314 -0.001482246 -0.000166137 -0.003375670 -0.003686464 0.002364971 0.003610167 0.001010428 0.001908213 -0.001349381 0.000078317 0.000287807 -0.000075173 -0.002496040 0.000268502 -0.001295972 0.000397023 0.001329831 -0.000260592 0.002391884 -0.001358829 -0.000087650 0.000177598 -0.000471917 -0.000015214 0.001274715 0.006108471 0.004982764 0.005335997 -0.006780855 0.002128666 -0.009974846 -0.003001132 -0.000142953 0.004677420 0.001174216 -0.008822498 0.009974846 0.002590037 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074524218073 -860.074525220318 -0.000001002245 -860.074525226044 -0.000000005726 -860.074525229831 -0.000000003788 -860.074525230220 -0.000000000389 -860.074525230223 -0.000000000002 -860.074525230 6 8.572762492619e+02 -3.638047114211e+03 1.121355857745e+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) PT21219.400S Tue Apr 25 09:56:50 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 -0.785968 0.516149 0.533773 0.447345 -0.742585 0.434477 -0.831639 0.539435 0.315234 0.327537 -0.719370 0.318297 -0.637564 0.301655 0.332184 -0.738435 0.470837 0.313541 -0.806086 0.338587 0.479633 0.939989 -0.462551 -0.430150 -0.454323 -0.00000 -24.64523 -24.64409 -24.63845 -19.17344 -19.13658 -19.13481 -19.13293 -19.13033 -19.12642 -19.12548 -6.85529 -1.19703 -1.15465 -1.15125 -1.07878 -1.03287 -1.02450 -1.02085 -1.01383 -1.00886 -1.00541 -0.57763 -0.57500 -0.56569 -0.54719 -0.54295 -0.54177 -0.54031 -0.53303 -0.52340 -0.49933 -0.49478 -0.44100 -0.43485 -0.42686 -0.42297 -0.41500 -0.41192 -0.40461 -0.39907 -0.38933 -0.38637 -0.38580 -0.36966 -0.36191 -0.33704 -0.33393 -0.33168 -0.33049 -0.32602 -0.32538 -0.00678 0.01716 0.02707 0.03276 0.05543 0.06613 0.07203 0.09651 0.10255 0.11175 0.11600 0.12495 0.13323 0.13982 0.14280 0.15496 0.15864 0.16210 0.17172 0.17384 0.18475 0.19263 0.19483 0.20117 0.20430 0.21049 0.21873 0.22252 0.22757 0.23733 0.24433 0.24712 0.25694 0.26513 0.26706 0.27170 0.27337 0.27761 0.28504 0.28812 0.29410 0.29496 0.30704 0.30960 0.31353 0.31532 0.32206 0.33463 0.34169 0.34413 0.35992 0.36954 0.39374 0.40613 0.41979 0.42386 0.44932 0.46838 0.47930 0.48506 0.50040 0.51149 0.52011 0.52192 0.53677 0.54945 0.55265 0.56294 0.57437 0.58550 0.60068 0.61088 0.62069 0.63085 0.64343 0.65928 0.67751 0.67838 0.69171 0.76561 0.93639 0.95759 0.96898 0.97352 0.97809 0.98160 0.98781 0.99877 1.00393 1.02107 1.02762 1.03253 1.04696 1.05833 1.06731 1.07500 1.09332 1.10676 1.11061 1.12225 1.13634 1.15352 1.18725 1.20041 1.22002 1.24288 1.26560 1.26942 1.27524 1.30535 1.30921 1.32600 1.33038 1.33558 1.34744 1.36045 1.36286 1.36996 1.38759 1.39508 1.40078 1.41596 1.42942 1.43174 1.44377 1.47082 1.48084 1.48998 1.50918 1.51974 1.53668 1.54675 1.56210 1.58422 1.59118 1.60284 1.61942 1.63187 1.66184 1.66435 1.68620 1.71934 1.74109 1.74463 1.75741 1.78356 1.79085 1.83482 1.85632 1.98676 2.00451 2.02737 2.03025 2.03519 2.04476 2.05529 2.09392 2.18319 2.19299 2.21459 2.26157 2.29079 2.29553 2.31778 2.34998 2.38373 2.42573 2.43253 2.44694 2.47797 2.58591 2.60427 2.61578 2.64670 2.65373 2.71339 2.72316 2.73257 2.75317 2.77112 2.79200 2.83462 2.86221 2.90168 3.07903 3.08860 3.09331 3.10583 3.12269 3.12467 3.12999 3.14613 3.14932 3.17260 3.18037 3.19646 3.21443 3.27665 3.28611 3.29554 3.31136 3.32162 3.33296 3.34609 3.49296 3.50319 3.67003 3.68922 3.70836 3.71136 3.74449 3.78402 3.79736 3.80751 3.82430 3.84331 3.85269 3.85417 3.87232 3.88010 3.88835 3.90478 3.91771 3.91991 3.93073 3.93546 3.95197 3.96978 4.09269 4.21862 4.23435 4.36014 4.64840 4.66238 4.97724 4.99007 5.00764 5.02283 5.04632 5.06111 5.17723 5.29126 5.36861 5.38949 5.40740 5.41826 5.46819 5.55195 5.64071 5.65376 5.66593 5.66837 5.67503 5.72757 5.74087 6.30122 6.32609 6.36417 6.40406 6.43358 6.44911 6.50558 6.61206 6.64720 14.54316 49.87587 49.88630 49.90646 49.91758 49.93146 49.94269 49.96270 66.83652 66.84374 66.85961 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 -0.724528 0.520814 0.475658 0.420551 -0.739176 0.405737 -0.808531 0.533068 0.319227 0.333467 -0.696678 0.311969 -0.655551 0.306245 0.329774 -0.728865 0.452743 0.322615 -0.758875 0.343086 0.441673 0.969046 -0.451653 -0.428687 -0.493130 -0.00000 -2.78859219e+00 1.06130803e+00 1.21912108e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0879 2.6976 3.0987 8.1925 -75.8429 -77.9833 -60.7935 -21.3118 10.1113 -6.5376 -4.3030 -6.4434 10.7464 -21.3118 10.1113 -6.5376 -69.9884 10.1991 4.4659 -7.1930 27.2366 25.3458 -6.9439 29.1400 1.4840 -4.3785 -1854.7681 -939.9533 -586.8468 -239.9033 53.6371 -24.9290 -30.7723 76.9970 -11.5518 -408.8218 -341.0395 -246.3864 -15.1271 -9.1580 -70.6032 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0745252 4.111E-9 1.192E-5 -8.7408706,-6.1764752,14.9173458,-12.4418287,-4.892914,5.6944264 C01 [X(B1F3H14O7)] 2.9334501 -1.3355324 -0.0100515 -0.000025535 -0.000000884 0.000007341 -0.000020400 -0.000000936 -0.000009733 -0.000005676 0.000000692 0.000002564 0.000004510 -0.000006290 -0.000001363 0.000012236 0.000011840 -0.000005137 0.000011160 0.000007062 0.000016229 0.000002658 -0.000004648 0.000007732 -0.000008571 -0.000000806 -0.000003866 0.000000440 0.000022332 0.000002811 -0.000014437 -0.000012516 -0.000006211 -0.000005857 -0.000001711 0.000017258 -0.000001914 -0.000002193 0.000006584 0.000006699 -0.000010371 -0.000025164 0.000006601 -0.000000354 -0.000006105 0.000015607 -0.000002096 -0.000015759 0.000017599 -0.000012488 0.000011417 -0.000006096 0.000002499 -0.000002800 -0.000000848 0.000004466 0.000009747 -0.000029598 0.000010448 0.000000024 0.000016006 0.000016807 -0.000003702 0.000016475 0.000004603 0.000010959 0.000015190 -0.000019711 -0.000034629 0.000004736 0.000017498 0.000017192 -0.000008024 -0.000015849 -0.000007863 -0.000002960 -0.000007394 0.000012474 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:.3638,1.9949,1.128;.9886,1.2419,1.4367;.4466,2.062,.1034;2.1866,-.3972,1.0733;2.5633,.7976,-2.3378;2.6429,.0479,-1.7069;-2.042,1.1114,1.2955;-.5931,1.667,1.2784;2.456,.389,-3.2056;-2.3436,.9611,2.2001;1.9169,.0986,1.8842;1.3943,-.5278,2.4023;.2217,-2.4187,-1.0253;-.0683,-2.1251,-1.8984;-.3836,-1.9784,-.4017;.3172,2.0308,-1.4229;1.1044,1.5701,-1.8043;-.4209,1.4033,-1.495;2.5664,-1.1853,-.4322;3.2889,-1.8243,-.3869;1.7555,-1.7003,-.667;-2.2083,-.0639,.4652;-1.3287,-1.124,.8783;-3.5275,-.56,.4959;-1.865,.2811,-.8721; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF39 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:.3638,1.9949,1.128;.9886,1.2419,1.4367;.4466,2.062,.1034;2.1866,-.3972,1.0733;2.5633,.7976,-2.3378;2.6429,.0479,-1.7069;-2.042,1.1114,1.2955;-.5931,1.667,1.2784;2.456,.389,-3.2056;-2.3436,.9611,2.2001;1.9169,.0986,1.8842;1.3943,-.5278,2.4023;.2217,-2.4187,-1.0253;-.0683,-2.1251,-1.8984;-.3836,-1.9784,-.4017;.3172,2.0308,-1.4229;1.1044,1.5701,-1.8043;-.4209,1.4033,-1.495;2.5664,-1.1853,-.4322;3.2889,-1.8243,-.3869;1.7555,-1.7003,-.667;-2.2083,-.0639,.4652;-1.3287,-1.124,.8783;-3.5275,-.56,.4959;-1.865,.2811,-.8721; Optimization 7H2O-BF3/ CONF39 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/CONF39/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 6 7 7 7 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 19 8 10 22 12 14 15 21 17 18 20 21 23 24 25 1.0259 1.0301 1.0226 1.5392 1.5321 0.9879 1.7413 0.9831 0.9652 1.7348 1.7752 1.5519 0.9653 1.4486 0.9664 0.9658 0.9742 1.7311 0.9887 0.9715 0.9656 0.9889 1.4381 1.4098 1.4231 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 8 8 10 2 2 4 14 14 15 3 3 17 4 4 4 6 6 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 22 22 4 12 12 15 21 21 17 18 18 6 20 21 20 21 21 23 24 25 24 25 25 107.346 106.876 104.0283 105.2599 102.1392 111.8065 110.9603 113.0388 112.02 107.3825 108.1276 105.2131 104.7547 109.0853 103.3248 109.059 98.7012 105.9793 108.4068 114.9715 105.1966 117.462 103.0947 106.2707 111.2994 112.3614 108.3112 107.8655 107.5234 109.3581 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 1 1 11 5 1 5 13 2 3 4 6 8 17 21 2 3 4 6 8 17 21 11 16 19 19 7 16 19 11 16 19 19 7 16 19 5 13 3 1 12 2 1 5 13 3 1 12 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.6396 175.1631 171.1703 181.2727 175.5001 172.7236 180.7054 170.5498 180.8735 177.3425 188.4483 177.0306 181.1093 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 9 9 9 17 17 17 2 2 2 12 12 12 8 8 8 10 10 10 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 13 13 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 4 20 21 4 20 21 6 20 21 6 20 21 23 24 25 23 24 25 4 6 20 4 6 20 67.9318 -59.2477 179.5294 52.3499 -12.6282 -125.5255 98.2273 -14.6701 -20.0061 89.1166 -130.8406 -21.7179 43.4327 -61.5382 155.8534 50.8825 -160.1629 67.119 -50.318 -44.6394 -177.3575 65.2055 33.688 167.6791 -75.2495 147.7806 -78.2283 38.8431 58.6413 179.7347 -59.3559 -67.6086 53.4848 174.3942 123.568 11.781 -113.6216 13.7304 -98.0566 136.5408 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00101 0.00139 0.00197 0.00209 0.00323 0.00378 0.00497 0.00535 0.00601 0.00712 0.00749 0.00897 0.00995 0.01028 0.01198 0.01330 0.01397 0.01471 0.01558 0.01627 0.01816 0.01900 0.02008 0.02049 0.02152 0.02336 0.02815 0.02901 0.02926 0.03126 0.03270 0.03432 0.03877 0.04375 0.05349 0.05891 0.06383 0.06465 0.06899 0.06997 0.07746 0.08101 0.09206 0.10911 0.15186 0.16221 0.19006 0.20573 0.25891 0.26464 0.31047 0.33713 0.35443 0.35744 0.38026 0.42914 0.43873 0.44722 0.45496 0.47665 0.48436 0.49535 0.52271 0.52565 0.52586 0.52622 0.52650 1.37115 Angle between quadratic step and forces= 74.32 degrees. 1 2 3 0.00255542 0.00000354 0.00000000 0.00000237 0.00000070 0.00000070 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 1.93876 1.94662 1.93243 2.90873 2.89523 1.86686 3.29059 1.85777 1.82393 3.27838 3.35472 2.93267 1.82424 2.73749 1.82626 1.82501 1.84101 3.27134 1.86842 1.83581 1.82465 1.86883 2.71753 2.66410 2.68928 1.87354 1.86534 1.81564 1.83713 1.78267 1.95139 1.93662 1.97290 1.95512 1.87418 1.88718 1.83631 1.82832 1.90390 1.80336 1.90344 1.72266 1.84969 1.89206 2.00663 1.83603 2.05010 1.79934 1.85477 1.94254 1.96108 1.89039 1.88261 1.87664 1.90866 3.13351 3.04804 3.05717 2.98749 3.16381 3.06305 3.01459 3.15390 2.97666 3.15684 3.09521 3.28904 3.08977 3.16095 1.18563 -1.03407 3.13338 0.91368 -0.22040 -2.19083 1.71439 -0.25604 -0.34917 1.55538 -2.28360 -0.37905 0.75804 -1.07404 2.72015 0.88807 -2.79537 1.17145 -0.87821 -0.77911 -3.09547 1.13805 0.58797 2.92655 -1.31335 2.57926 -1.36534 0.67794 1.02348 3.13696 -1.03596 -1.17999 0.93349 3.04375 2.15667 0.20562 -1.98307 0.23964 -1.71141 2.38309 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00003 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00005 -0.00000 -0.00002 0.00001 0.00002 -0.00004 -0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00002 -0.00007 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00004 0.00001 0.00000 -0.00003 -0.00000 0.00007 0.00002 0.00002 -0.00006 -0.00003 -0.00004 -0.00004 0.00005 0.00001 0.00004 0.00000 0.00004 0.00001 -0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00013 -0.00001 0.00091 -0.00058 -0.00002 0.00065 0.00007 -0.00001 -0.00022 -0.00040 0.00011 0.00000 0.00011 -0.00001 -0.00000 -0.00005 0.00126 0.00001 -0.00000 0.00002 -0.00011 -0.00012 0.00004 -0.00004 -0.00041 -0.00005 0.00000 0.00013 -0.00189 -0.00082 0.00004 -0.00111 0.00000 -0.00036 0.00028 0.00005 -0.00003 0.00067 -0.00296 0.00104 -0.00003 0.00011 0.00059 -0.00031 0.00207 -0.00314 0.00162 0.00000 -0.00006 -0.00001 -0.00005 0.00011 -0.00000 0.00002 -0.00058 -0.00046 -0.00025 -0.00023 -0.00061 -0.00008 -0.00050 -0.00030 0.00008 -0.00086 0.00080 0.00045 0.00017 -0.00016 0.00123 0.00224 0.00062 0.00162 -0.00138 -0.00142 -0.00158 -0.00162 -0.00145 -0.00116 -0.00120 -0.00091 0.00276 0.00238 0.00152 0.00115 -0.00042 0.00257 0.00275 -0.00193 0.00105 0.00123 0.00224 -0.00220 -0.00070 0.00259 -0.00184 -0.00034 -0.00251 -0.00242 -0.00244 -0.00167 -0.00158 -0.00160 -0.00040 -0.00209 0.00043 0.00076 -0.00093 0.00159 -0.00016 0.00013 -0.00001 0.00091 -0.00058 -0.00002 0.00065 0.00007 -0.00001 -0.00022 -0.00040 0.00011 0.00000 0.00011 -0.00001 -0.00000 -0.00005 0.00126 0.00001 -0.00000 0.00002 -0.00011 -0.00012 0.00004 -0.00004 -0.00041 -0.00005 0.00000 0.00012 -0.00189 -0.00083 0.00004 -0.00111 0.00000 -0.00036 0.00028 0.00005 -0.00003 0.00067 -0.00296 0.00104 -0.00003 0.00011 0.00059 -0.00032 0.00206 -0.00314 0.00162 0.00001 -0.00006 -0.00001 -0.00005 0.00011 -0.00000 0.00002 -0.00058 -0.00046 -0.00025 -0.00023 -0.00061 -0.00008 -0.00050 -0.00030 0.00008 -0.00086 0.00080 0.00045 0.00017 -0.00016 0.00123 0.00224 0.00062 0.00162 -0.00138 -0.00142 -0.00158 -0.00162 -0.00145 -0.00116 -0.00120 -0.00091 0.00276 0.00238 0.00152 0.00115 -0.00041 0.00257 0.00275 -0.00193 0.00105 0.00123 0.00224 -0.00220 -0.00070 0.00260 -0.00184 -0.00034 -0.00251 -0.00242 -0.00244 -0.00167 -0.00158 -0.00160 -0.00040 -0.00209 0.00043 0.00076 -0.00093 0.00159 1.93859 1.94675 1.93242 2.90964 2.89465 1.86684 3.29124 1.85785 1.82393 3.27816 3.35432 2.93278 1.82424 2.73761 1.82625 1.82501 1.84096 3.27260 1.86843 1.83580 1.82466 1.86871 2.71741 2.66414 2.68924 1.87313 1.86528 1.81564 1.83726 1.78078 1.95057 1.93667 1.97179 1.95512 1.87381 1.88746 1.83636 1.82829 1.90457 1.80040 1.90448 1.72263 1.84980 1.89264 2.00632 1.83809 2.04696 1.80096 1.85478 1.94248 1.96107 1.89034 1.88272 1.87663 1.90867 3.13293 3.04758 3.05692 2.98725 3.16320 3.06298 3.01409 3.15360 2.97673 3.15598 3.09601 3.28950 3.08994 3.16079 1.18686 -1.03183 3.13400 0.91530 -0.22178 -2.19225 1.71281 -0.25766 -0.35062 1.55422 -2.28480 -0.37996 0.76080 -1.07166 2.72167 0.88921 -2.79578 1.17401 -0.87547 -0.78104 -3.09443 1.13928 0.59020 2.92436 -1.31405 2.58185 -1.36718 0.67760 1.02097 3.13454 -1.03840 -1.18166 0.93191 3.04215 2.15627 0.20353 -1.98264 0.24040 -1.71234 2.38467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000021 0.010273 0.002555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.785619e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 799.3542718095 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) -0.0250443376 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.025945 0.000000 1.030108 1.656460 0.000000 3.007846 2.062461 3.164708 0.000000 4.275873 4.113902 3.469673 3.633893 0.000000 4.125713 3.747617 3.486741 2.852338 0.983091 0.000000 2.568353 3.036666 2.918526 4.495106 5.874379 5.665132 0.000000 1.022599 1.645418 1.617874 3.468339 4.878089 4.690967 1.551902 0.000000 5.073093 4.942871 4.217362 4.358897 0.965183 1.548394 6.404204 5.571058 0.000000 3.089975 3.429989 3.659667 4.861773 6.685595 6.400291 0.965346 2.100503 7.251568 0.000000 2.565112 1.539233 3.031127 0.987900 4.328001 3.664056 4.128616 3.021108 5.126497 4.358400 0.000000 3.008247 2.056416 3.590242 1.552727 5.058850 4.333111 3.964875 3.167037 5.780705 4.028584 0.966415 0.000000 4.912880 4.477665 4.626127 3.514448 4.189332 3.522903 4.792949 4.760704 4.198706 5.329863 4.204199 4.086398 0.000000 5.130268 4.855554 4.669451 4.111107 3.957349 3.479821 4.956950 4.974701 3.794934 5.612438 4.815968 4.815224 0.965755 0.000000 4.322671 3.953852 4.155614 3.358813 4.487656 3.868987 3.895898 4.019462 4.640028 4.387724 3.851146 3.623174 0.974219 1.536562 0.000000 2.551549 3.041435 1.532088 3.952294 2.720870 3.069481 3.714888 2.873629 3.232385 4.620582 4.150813 4.726376 4.468277 4.200733 4.196168 0.000000 3.054092 3.259660 2.077056 3.649906 1.734843 2.166435 4.440631 3.520530 2.277121 5.319313 4.053445 4.709647 4.158906 3.877924 4.095528 0.988723 0.000000 2.801032 3.256908 1.934262 4.078803 3.159560 3.356925 3.240345 2.791216 3.497368 4.188784 4.311188 4.713048 3.904008 3.568809 3.554240 0.971467 1.565299 0.000000 4.171262 3.445864 3.914776 1.741308 2.750155 1.775243 5.431182 4.587457 3.191011 5.970320 2.726894 3.136992 2.714873 3.158259 3.054897 4.047740 3.407698 4.093237 0.000000 5.043508 4.244829 4.839628 2.320361 3.347664 2.380074 6.314082 5.480190 3.679360 6.795317 3.276811 3.612485 3.188829 3.694074 3.675766 4.976581 4.278174 5.040626 0.965561 0.000000 4.337418 3.697371 4.057270 2.216520 3.111847 2.219232 5.116470 4.543079 3.361587 5.666236 3.125835 3.305475 1.731119 2.241151 2.173304 4.069549 3.523153 3.879992 0.988940 1.563772 0.000000 3.360599 3.587329 3.420367 4.449223 5.600664 5.316448 1.448618 2.503301 5.952787 2.019656 4.365457 4.116560 3.697506 3.796641 2.783236 3.785595 4.335304 3.031469 4.986067 5.834754 4.435217 0.000000 3.557229 3.358386 3.728560 3.594880 5.402137 4.881560 2.383253 2.913921 5.769817 2.669273 3.611135 3.176884 2.775531 3.209447 1.805988 4.237516 4.513758 3.583746 4.110097 4.838729 3.497442 1.438053 0.000000 4.697829 4.952514 4.777323 5.745534 6.853588 6.579996 2.374848 3.766067 7.099617 2.572959 5.657155 5.278262 4.452634 4.488707 3.564024 5.017546 5.593157 4.179623 6.195894 6.988725 5.528394 1.409781 2.302040 0.000000 3.450367 3.794299 3.076822 4.545340 4.693130 4.590518 2.327899 2.857153 4.912058 3.182749 4.683317 4.690324 3.415722 3.173535 2.742542 2.850759 3.368711 1.932039 4.688481 5.588515 4.132328 1.423107 2.307730 2.311440 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:-.0719,-2.1676,.76;-.5685,-1.5563,1.4174;-.4785,-2.0097,-.1732;-1.8281,.0198,1.8454;-3.2725,-.4061,-1.4618;-3.1494,.174,-.6778;2.2561,-1.1521,.3784;.881,-1.8054,.6797;-3.4511,.194,-2.1964;2.831,-1.1845,1.1532;-1.3102,-.6216,2.3897;-.6523,-.0871,2.8538;-.6501,2.613,-.2135;-.6538,2.5472,-1.177;.1254,2.0947,.0677;-.8453,-1.6267,-1.6106;-1.7157,-1.1576,-1.6076;-.1725,-.9412,-1.7563;-2.6746,1.0921,.7656;-3.3477,1.6438,1.1838;-1.9844,1.7106,.4207;2.1414,.1891,-.157;1.4353,1.0545,.7487;3.3984,.771,-.4198;1.3893,.126,-1.3635; 0.8339107 0.4687644 0.4397783 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= 1.80D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074525230213 -860.074525230 1 8.572762484469e+02 -3.638047090403e+03 1.121355834752e+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= 3.58D+01 1.19D+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= 1.74D+00 1.88D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.88D-02 2.21D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 9.96D-05 7.55D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.50D-07 3.78D-05. 50 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.69D-10 1.15D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.52D-13 3.23D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.84D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 431 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.623 -1.233 89.171 1.395 -0.155 94.194 91.454 -0.918 83.755 1.872 -0.203 89.333 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4178.500S Tue Apr 25 10:05:36 2023 -24.64523 -24.64409 -24.63845 -19.17344 -19.13658 -19.13481 -19.13293 -19.13032 -19.12642 -19.12548 -6.85529 -1.19703 -1.15465 -1.15125 -1.07878 -1.03287 -1.02450 -1.02085 -1.01383 -1.00886 -1.00541 -0.57763 -0.57500 -0.56569 -0.54719 -0.54295 -0.54177 -0.54031 -0.53303 -0.52340 -0.49933 -0.49478 -0.44100 -0.43485 -0.42686 -0.42297 -0.41500 -0.41192 -0.40461 -0.39907 -0.38933 -0.38637 -0.38580 -0.36966 -0.36191 -0.33704 -0.33393 -0.33168 -0.33049 -0.32602 -0.32538 -0.00678 0.01716 0.02707 0.03276 0.05543 0.06613 0.07203 0.09651 0.10255 0.11175 0.11600 0.12495 0.13323 0.13982 0.14280 0.15496 0.15864 0.16210 0.17172 0.17384 0.18475 0.19263 0.19483 0.20117 0.20430 0.21049 0.21873 0.22252 0.22757 0.23733 0.24433 0.24712 0.25694 0.26513 0.26706 0.27170 0.27337 0.27761 0.28504 0.28812 0.29410 0.29496 0.30704 0.30960 0.31353 0.31532 0.32206 0.33463 0.34169 0.34413 0.35992 0.36954 0.39374 0.40613 0.41979 0.42386 0.44932 0.46838 0.47930 0.48506 0.50040 0.51149 0.52011 0.52192 0.53677 0.54945 0.55265 0.56294 0.57437 0.58550 0.60068 0.61088 0.62069 0.63085 0.64343 0.65928 0.67751 0.67838 0.69171 0.76561 0.93639 0.95759 0.96898 0.97352 0.97809 0.98160 0.98781 0.99877 1.00393 1.02107 1.02762 1.03253 1.04696 1.05833 1.06731 1.07500 1.09332 1.10676 1.11061 1.12225 1.13634 1.15352 1.18725 1.20041 1.22002 1.24288 1.26560 1.26942 1.27524 1.30535 1.30921 1.32600 1.33038 1.33558 1.34744 1.36045 1.36286 1.36996 1.38759 1.39508 1.40078 1.41596 1.42942 1.43174 1.44377 1.47082 1.48084 1.48998 1.50918 1.51974 1.53668 1.54675 1.56210 1.58422 1.59118 1.60284 1.61942 1.63187 1.66184 1.66435 1.68620 1.71934 1.74109 1.74463 1.75741 1.78356 1.79085 1.83482 1.85632 1.98676 2.00451 2.02737 2.03025 2.03519 2.04476 2.05529 2.09392 2.18319 2.19299 2.21459 2.26157 2.29079 2.29553 2.31778 2.34998 2.38373 2.42573 2.43253 2.44694 2.47797 2.58591 2.60427 2.61578 2.64670 2.65373 2.71339 2.72316 2.73257 2.75317 2.77112 2.79200 2.83462 2.86221 2.90168 3.07903 3.08860 3.09331 3.10583 3.12269 3.12467 3.12999 3.14613 3.14932 3.17260 3.18037 3.19646 3.21443 3.27665 3.28611 3.29554 3.31136 3.32162 3.33296 3.34609 3.49296 3.50319 3.67003 3.68922 3.70836 3.71136 3.74449 3.78402 3.79736 3.80751 3.82430 3.84331 3.85269 3.85417 3.87232 3.88010 3.88835 3.90478 3.91771 3.91991 3.93073 3.93546 3.95197 3.96978 4.09269 4.21862 4.23435 4.36014 4.64840 4.66238 4.97724 4.99007 5.00764 5.02283 5.04632 5.06111 5.17723 5.29126 5.36861 5.38949 5.40740 5.41826 5.46819 5.55195 5.64071 5.65376 5.66593 5.66837 5.67503 5.72757 5.74087 6.30122 6.32609 6.36417 6.40406 6.43358 6.44911 6.50558 6.61206 6.64720 14.54316 49.87587 49.88630 49.90646 49.91758 49.93146 49.94269 49.96270 66.83652 66.84374 66.85961 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 -0.724528 0.520814 0.475658 0.420551 -0.739176 0.405737 -0.808531 0.533067 0.319227 0.333467 -0.696678 0.311969 -0.655551 0.306245 0.329774 -0.728865 0.452743 0.322615 -0.758875 0.343086 0.441673 0.969047 -0.451653 -0.428687 -0.493130 -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 0.805011 -0.014212 -0.475064 0.035841 -0.019532 0.046493 0.025885 0.969047 -0.451653 -0.428687 -0.493130 -0.00000 -2.78859217e+00 1.06130804e+00 1.21912106e+00 9.76229110e+01 -1.23255625e+00 8.91709693e+01 1.39518926e+00 -1.54553915e-01 9.41935283e+01 -14.2496 -0.0011 -0.0006 0.0002 7.9090 8.5159 32.1521 36.8832 44.3436 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 31.2627 36.5823 44.0176 48.0017 55.2001 66.9584 80.4877 90.6916 114.8249 131.4536 163.7827 198.9918 204.4548 224.6816 242.8530 253.0842 264.8528 283.2801 303.6318 315.4429 319.8875 328.4527 336.3590 357.9612 366.8526 407.0937 415.0969 456.2628 485.2609 494.8965 506.1760 509.7552 514.4249 577.7261 602.9631 721.4928 739.0127 761.5408 850.1254 871.9020 876.0534 887.2153 928.0518 960.3327 997.8149 1022.8865 1139.9091 1367.1497 1596.1633 1609.1062 1618.3512 1636.9958 1641.0966 1735.2703 1780.4562 2503.3813 2596.2706 2801.3645 3291.0831 3314.1686 3355.8849 3449.3976 3639.7064 3707.1686 3812.7820 3822.0267 3825.4680 3828.1490 3828.6696 6.1035 7.3750 5.7897 7.2932 6.7990 5.3189 6.3082 7.7779 6.2740 7.2994 6.1309 5.5976 4.6578 4.7646 3.7859 3.2470 1.4362 1.0991 3.9866 4.6612 2.3516 1.2796 1.3338 1.2935 2.4745 1.9698 1.1055 1.0813 4.0246 1.5989 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0745252 9.696E-10 1.192E-5 0.1853293 0.2059783 -859.868547 -859.8676028 -859.9389067 -8.7408702,-6.1764754,14.9173456,-12.4418289,-4.8929137,5.6944263 C01 [X(B1F3H14O7)] 2.9334501 -1.3355324 -0.0100515 -1.3786954 0.0830148 -0.0259634 0.1136357 -0.9482539 0.2250752 -0.0287737 0.2209182 -1.3208917 0.8601073 -0.5509684 0.2730362 -0.5752262 1.0397346 -0.280803 0.2782689 -0.2769803 0.5036955 0.343189 0.0224158 -0.0272751 0.02452 0.3999232 -0.059468 -0.029917 -0.0659362 1.6623793 0.4707214 -0.1175935 -0.1730123 -0.0948225 0.4946152 0.2842884 -0.1654572 0.3024711 0.9100138 -1.0843721 0.137652 0.1071951 0.1262174 -0.8639406 0.2022943 0.1056269 0.175641 -0.9424279 0.4214431 -0.0103878 0.0157187 0.0056643 0.6478835 -0.3404486 0.0152713 -0.3626068 0.7016413 -1.267704 -0.1682729 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-0.000005137 0.000011159 0.000007040 0.000016252 0.000002657 -0.000004676 0.000007723 -0.000008573 -0.000000802 -0.000003863 0.000000435 0.000022325 0.000002791 -0.000014436 -0.000012515 -0.000006219 -0.000005860 -0.000001716 0.000017257 -0.000001911 -0.000002190 0.000006582 0.000006704 -0.000010378 -0.000025171 0.000006601 -0.000000356 -0.000006106 0.000015600 -0.000002087 -0.000015750 0.000017608 -0.000012509 0.000011415 -0.000006116 0.000002509 -0.000002792 -0.000000838 0.000004474 0.000009744 -0.000029593 0.000010444 0.000000021 0.000015999 0.000016814 -0.000003704 0.000016479 0.000004603 0.000010960 0.000015187 -0.000019719 -0.000034621 0.000004717 0.000017521 0.000017178 -0.000007993 -0.000015835 -0.000007865 -0.000002968 -0.000007398 0.000012496 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:.3638,1.9949,1.128;.9886,1.2419,1.4367;.4466,2.062,.1034;2.1866,-.3972,1.0733;2.5633,.7976,-2.3378;2.6429,.0479,-1.7069;-2.042,1.1114,1.2955;-.5931,1.667,1.2784;2.456,.389,-3.2056;-2.3436,.9611,2.2001;1.9169,.0986,1.8842;1.3943,-.5278,2.4023;.2217,-2.4187,-1.0253;-.0683,-2.1251,-1.8984;-.3836,-1.9784,-.4017;.3172,2.0308,-1.4229;1.1044,1.5701,-1.8043;-.4209,1.4033,-1.495;2.5664,-1.1853,-.4322;3.2889,-1.8243,-.3869;1.7555,-1.7003,-.667;-2.2083,-.0639,.4652;-1.3287,-1.124,.8783;-3.5275,-.56,.4959;-1.865,.2811,-.8721; 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:.3638,1.9949,1.128;.9886,1.2419,1.4367;.4466,2.062,.1034;2.1866,-.3972,1.0733;2.5633,.7976,-2.3378;2.6429,.0479,-1.7069;-2.042,1.1114,1.2955;-.5931,1.667,1.2784;2.456,.389,-3.2056;-2.3436,.9611,2.2001;1.9169,.0986,1.8842;1.3943,-.5278,2.4023;.2217,-2.4187,-1.0253;-.0683,-2.1251,-1.8984;-.3836,-1.9784,-.4017;.3172,2.0308,-1.4229;1.1044,1.5701,-1.8043;-.4209,1.4033,-1.495;2.5664,-1.1853,-.4322;3.2889,-1.8243,-.3869;1.7555,-1.7003,-.667;-2.2083,-.0639,.4652;-1.3287,-1.124,.8783;-3.5275,-.56,.4959;-1.865,.2811,-.8721; 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/ CONF39 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 51 799.3542718095 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) -0.0250443376 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.025945 0.000000 1.030108 1.656460 0.000000 3.007846 2.062461 3.164708 0.000000 4.275873 4.113902 3.469673 3.633893 0.000000 4.125713 3.747617 3.486741 2.852338 0.983091 0.000000 2.568353 3.036666 2.918526 4.495106 5.874379 5.665132 0.000000 1.022599 1.645418 1.617874 3.468339 4.878089 4.690967 1.551902 0.000000 5.073093 4.942871 4.217362 4.358897 0.965183 1.548394 6.404204 5.571058 0.000000 3.089975 3.429989 3.659667 4.861773 6.685595 6.400291 0.965346 2.100503 7.251568 0.000000 2.565112 1.539233 3.031127 0.987900 4.328001 3.664056 4.128616 3.021108 5.126497 4.358400 0.000000 3.008247 2.056416 3.590242 1.552727 5.058850 4.333111 3.964875 3.167037 5.780705 4.028584 0.966415 0.000000 4.912880 4.477665 4.626127 3.514448 4.189332 3.522903 4.792949 4.760704 4.198706 5.329863 4.204199 4.086398 0.000000 5.130268 4.855554 4.669451 4.111107 3.957349 3.479821 4.956950 4.974701 3.794934 5.612438 4.815968 4.815224 0.965755 0.000000 4.322671 3.953852 4.155614 3.358813 4.487656 3.868987 3.895898 4.019462 4.640028 4.387724 3.851146 3.623174 0.974219 1.536562 0.000000 2.551549 3.041435 1.532088 3.952294 2.720870 3.069481 3.714888 2.873629 3.232385 4.620582 4.150813 4.726376 4.468277 4.200733 4.196168 0.000000 3.054092 3.259660 2.077056 3.649906 1.734843 2.166435 4.440631 3.520530 2.277121 5.319313 4.053445 4.709647 4.158906 3.877924 4.095528 0.988723 0.000000 2.801032 3.256908 1.934262 4.078803 3.159560 3.356925 3.240345 2.791216 3.497368 4.188784 4.311188 4.713048 3.904008 3.568809 3.554240 0.971467 1.565299 0.000000 4.171262 3.445864 3.914776 1.741308 2.750155 1.775243 5.431182 4.587457 3.191011 5.970320 2.726894 3.136992 2.714873 3.158259 3.054897 4.047740 3.407698 4.093237 0.000000 5.043508 4.244829 4.839628 2.320361 3.347664 2.380074 6.314082 5.480190 3.679360 6.795317 3.276811 3.612485 3.188829 3.694074 3.675766 4.976581 4.278174 5.040626 0.965561 0.000000 4.337418 3.697371 4.057270 2.216520 3.111847 2.219232 5.116470 4.543079 3.361587 5.666236 3.125835 3.305475 1.731119 2.241151 2.173304 4.069549 3.523153 3.879992 0.988940 1.563772 0.000000 3.360599 3.587329 3.420367 4.449223 5.600664 5.316448 1.448618 2.503301 5.952787 2.019656 4.365457 4.116560 3.697506 3.796641 2.783236 3.785595 4.335304 3.031469 4.986067 5.834754 4.435217 0.000000 3.557229 3.358386 3.728560 3.594880 5.402137 4.881560 2.383253 2.913921 5.769817 2.669273 3.611135 3.176884 2.775531 3.209447 1.805988 4.237516 4.513758 3.583746 4.110097 4.838729 3.497442 1.438053 0.000000 4.697829 4.952514 4.777323 5.745534 6.853588 6.579996 2.374848 3.766067 7.099617 2.572959 5.657155 5.278262 4.452634 4.488707 3.564024 5.017546 5.593157 4.179623 6.195894 6.988725 5.528394 1.409781 2.302040 0.000000 3.450367 3.794299 3.076822 4.545340 4.693130 4.590518 2.327899 2.857153 4.912058 3.182749 4.683317 4.690324 3.415722 3.173535 2.742542 2.850759 3.368711 1.932039 4.688481 5.588515 4.132328 1.423107 2.307730 2.311440 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:-.0719,-2.1676,.76;-.5685,-1.5563,1.4174;-.4785,-2.0097,-.1732;-1.8281,.0198,1.8454;-3.2725,-.4061,-1.4618;-3.1494,.174,-.6778;2.2561,-1.1521,.3784;.881,-1.8054,.6797;-3.4511,.194,-2.1964;2.831,-1.1845,1.1532;-1.3102,-.6216,2.3897;-.6523,-.0871,2.8538;-.6501,2.613,-.2135;-.6538,2.5472,-1.177;.1254,2.0947,.0677;-.8453,-1.6267,-1.6106;-1.7157,-1.1576,-1.6076;-.1725,-.9412,-1.7563;-2.6746,1.0921,.7656;-3.3477,1.6438,1.1838;-1.9844,1.7106,.4207;2.1414,.1891,-.157;1.4353,1.0545,.7487;3.3984,.771,-.4198;1.3893,.126,-1.3635; 0.8339107 0.4687644 0.4397783 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= 1.80D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 336 336 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074525230228 -860.074525230 1 8.572762489740e+02 -3.638047089408e+03 1.121355833229e+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. PT70.800S Tue Apr 25 10:05:46 2023 -24.64523 -24.64409 -24.63845 -19.17344 -19.13658 -19.13481 -19.13293 -19.13033 -19.12642 -19.12548 -6.85529 -1.19703 -1.15465 -1.15125 -1.07878 -1.03287 -1.02450 -1.02085 -1.01383 -1.00886 -1.00541 -0.57763 -0.57500 -0.56569 -0.54719 -0.54295 -0.54177 -0.54031 -0.53303 -0.52340 -0.49933 -0.49478 -0.44100 -0.43485 -0.42686 -0.42297 -0.41500 -0.41192 -0.40462 -0.39907 -0.38933 -0.38637 -0.38580 -0.36966 -0.36191 -0.33704 -0.33393 -0.33168 -0.33049 -0.32602 -0.32538 -0.00678 0.01716 0.02707 0.03276 0.05543 0.06613 0.07203 0.09651 0.10255 0.11175 0.11600 0.12495 0.13323 0.13982 0.14280 0.15496 0.15864 0.16210 0.17172 0.17384 0.18475 0.19263 0.19483 0.20117 0.20430 0.21049 0.21873 0.22252 0.22757 0.23733 0.24433 0.24712 0.25694 0.26513 0.26706 0.27170 0.27337 0.27761 0.28504 0.28812 0.29410 0.29496 0.30704 0.30960 0.31353 0.31532 0.32206 0.33463 0.34169 0.34413 0.35992 0.36954 0.39374 0.40613 0.41979 0.42386 0.44932 0.46838 0.47930 0.48506 0.50040 0.51149 0.52011 0.52192 0.53677 0.54945 0.55265 0.56294 0.57437 0.58550 0.60068 0.61088 0.62069 0.63085 0.64343 0.65928 0.67751 0.67838 0.69171 0.76561 0.93639 0.95759 0.96898 0.97352 0.97809 0.98160 0.98781 0.99877 1.00393 1.02107 1.02762 1.03253 1.04696 1.05833 1.06731 1.07500 1.09332 1.10676 1.11061 1.12225 1.13634 1.15352 1.18725 1.20041 1.22002 1.24288 1.26560 1.26942 1.27524 1.30535 1.30921 1.32600 1.33038 1.33558 1.34744 1.36045 1.36286 1.36996 1.38759 1.39508 1.40078 1.41596 1.42942 1.43174 1.44377 1.47082 1.48084 1.48998 1.50918 1.51974 1.53668 1.54675 1.56210 1.58422 1.59118 1.60284 1.61942 1.63187 1.66184 1.66435 1.68620 1.71934 1.74109 1.74463 1.75741 1.78356 1.79085 1.83482 1.85632 1.98676 2.00451 2.02737 2.03025 2.03519 2.04476 2.05529 2.09392 2.18319 2.19299 2.21459 2.26157 2.29079 2.29553 2.31778 2.34998 2.38373 2.42573 2.43253 2.44694 2.47797 2.58591 2.60427 2.61578 2.64670 2.65373 2.71339 2.72316 2.73257 2.75317 2.77112 2.79200 2.83462 2.86221 2.90168 3.07903 3.08860 3.09331 3.10583 3.12269 3.12467 3.12999 3.14613 3.14932 3.17260 3.18037 3.19646 3.21443 3.27665 3.28611 3.29554 3.31136 3.32162 3.33296 3.34609 3.49296 3.50319 3.67003 3.68922 3.70836 3.71136 3.74449 3.78402 3.79736 3.80751 3.82430 3.84331 3.85269 3.85417 3.87232 3.88010 3.88835 3.90478 3.91771 3.91991 3.93073 3.93546 3.95197 3.96978 4.09269 4.21862 4.23435 4.36014 4.64840 4.66238 4.97724 4.99007 5.00764 5.02283 5.04632 5.06111 5.17723 5.29126 5.36861 5.38949 5.40740 5.41826 5.46819 5.55195 5.64071 5.65376 5.66593 5.66837 5.67503 5.72757 5.74087 6.30122 6.32609 6.36417 6.40406 6.43358 6.44911 6.50558 6.61206 6.64720 14.54316 49.87587 49.88630 49.90646 49.91758 49.93146 49.94269 49.96270 66.83652 66.84374 66.85961 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 -0.724528 0.520814 0.475658 0.420551 -0.739176 0.405737 -0.808531 0.533068 0.319227 0.333467 -0.696678 0.311969 -0.655551 0.306245 0.329774 -0.728865 0.452743 0.322615 -0.758875 0.343086 0.441673 0.969046 -0.451653 -0.428687 -0.493130 -0.00000 -7.0879 2.6976 3.0987 8.1925 -75.8429 -77.9833 -60.7935 -21.3118 10.1113 -6.5376 -4.3030 -6.4434 10.7464 -21.3118 10.1113 -6.5376 -69.9884 10.1991 4.4659 -7.1930 27.2366 25.3458 -6.9439 29.1400 1.4840 -4.3785 -1854.7681 -939.9533 -586.8468 -239.9033 53.6371 -24.9290 -30.7723 76.9970 -11.5518 -408.8218 -341.0395 -246.3864 -15.1271 -9.1580 -70.6032 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0745252 RMSD=9.367e-10 Dipole=2.9334502,-1.3355324,-0.0100516 Quadrupole=-8.7408704,-6.1764755,14.9173459,-12.4418284,-4.8929139,5.6944262 PG=C01 [X(B1F3H14O7)] 0 0.3638206247 1.9948586303 1.1280169104 0 0.9885780557 1.2419022923 1.4367213131 0 0.4466346157 2.0619717106 0.1034386146 0 2.1865733292 -0.3971533323 1.0733338696 0 2.5633396719 0.79761379 -2.3377885136 0 2.6429253917 0.0479020574 -1.7068640605 0 -2.0419946278 1.1114326309 1.2954938882 0 -0.5930640805 1.6670483197 1.2784187213 0 2.4560095633 0.3890160031 -3.2056056719 0 -2.3435703349 0.961146278 2.2001263073 0 1.9169243315 0.0985801093 1.884188299 0 1.3942932469 -0.5278085402 2.4023121062 0 0.2217487921 -2.4187098795 -1.0252647993 0 -0.0682850935 -2.1250714826 -1.8983853729 0 -0.3835534994 -1.9784200038 -0.4016815108 0 0.3171818482 2.0308203715 -1.4228522426 0 1.1044456013 1.5700799842 -1.8043054637 0 -0.4208908392 1.4032885425 -1.4949681142 0 2.5664420741 -1.1853314796 -0.4321985494 0 3.2889486624 -1.8242666305 -0.3868683238 0 1.7554838628 -1.7003024408 -0.6670467384 0 -2.2082801684 -0.0639304312 0.4652133542 0 -1.3286598431 -1.1239565603 0.8782628829 0 -3.527548558 -0.5599882837 0.4958779645 0 -1.8650232942 0.2811181814 -0.8720787877 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:.3638,1.9949,1.128;.9886,1.2419,1.4367;.4466,2.062,.1034;2.1866,-.3972,1.0733;2.5633,.7976,-2.3378;2.6429,.0479,-1.7069;-2.042,1.1114,1.2955;-.5931,1.667,1.2784;2.456,.389,-3.2056;-2.3436,.9611,2.2001;1.9169,.0986,1.8842;1.3943,-.5278,2.4023;.2217,-2.4187,-1.0253;-.0683,-2.1251,-1.8984;-.3836,-1.9784,-.4017;.3172,2.0308,-1.4229;1.1044,1.5701,-1.8043;-.4209,1.4033,-1.495;2.5664,-1.1853,-.4322;3.2889,-1.8243,-.3869;1.7555,-1.7003,-.667;-2.2083,-.0639,.4652;-1.3287,-1.124,.8783;-3.5275,-.56,.4959;-1.865,.2811,-.8721; 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/ CONF39 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 51 799.3542718095 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) -0.0250443376 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.025945 0.000000 1.030108 1.656460 0.000000 3.007846 2.062461 3.164708 0.000000 4.275873 4.113902 3.469673 3.633893 0.000000 4.125713 3.747617 3.486741 2.852338 0.983091 0.000000 2.568353 3.036666 2.918526 4.495106 5.874379 5.665132 0.000000 1.022599 1.645418 1.617874 3.468339 4.878089 4.690967 1.551902 0.000000 5.073093 4.942871 4.217362 4.358897 0.965183 1.548394 6.404204 5.571058 0.000000 3.089975 3.429989 3.659667 4.861773 6.685595 6.400291 0.965346 2.100503 7.251568 0.000000 2.565112 1.539233 3.031127 0.987900 4.328001 3.664056 4.128616 3.021108 5.126497 4.358400 0.000000 3.008247 2.056416 3.590242 1.552727 5.058850 4.333111 3.964875 3.167037 5.780705 4.028584 0.966415 0.000000 4.912880 4.477665 4.626127 3.514448 4.189332 3.522903 4.792949 4.760704 4.198706 5.329863 4.204199 4.086398 0.000000 5.130268 4.855554 4.669451 4.111107 3.957349 3.479821 4.956950 4.974701 3.794934 5.612438 4.815968 4.815224 0.965755 0.000000 4.322671 3.953852 4.155614 3.358813 4.487656 3.868987 3.895898 4.019462 4.640028 4.387724 3.851146 3.623174 0.974219 1.536562 0.000000 2.551549 3.041435 1.532088 3.952294 2.720870 3.069481 3.714888 2.873629 3.232385 4.620582 4.150813 4.726376 4.468277 4.200733 4.196168 0.000000 3.054092 3.259660 2.077056 3.649906 1.734843 2.166435 4.440631 3.520530 2.277121 5.319313 4.053445 4.709647 4.158906 3.877924 4.095528 0.988723 0.000000 2.801032 3.256908 1.934262 4.078803 3.159560 3.356925 3.240345 2.791216 3.497368 4.188784 4.311188 4.713048 3.904008 3.568809 3.554240 0.971467 1.565299 0.000000 4.171262 3.445864 3.914776 1.741308 2.750155 1.775243 5.431182 4.587457 3.191011 5.970320 2.726894 3.136992 2.714873 3.158259 3.054897 4.047740 3.407698 4.093237 0.000000 5.043508 4.244829 4.839628 2.320361 3.347664 2.380074 6.314082 5.480190 3.679360 6.795317 3.276811 3.612485 3.188829 3.694074 3.675766 4.976581 4.278174 5.040626 0.965561 0.000000 4.337418 3.697371 4.057270 2.216520 3.111847 2.219232 5.116470 4.543079 3.361587 5.666236 3.125835 3.305475 1.731119 2.241151 2.173304 4.069549 3.523153 3.879992 0.988940 1.563772 0.000000 3.360599 3.587329 3.420367 4.449223 5.600664 5.316448 1.448618 2.503301 5.952787 2.019656 4.365457 4.116560 3.697506 3.796641 2.783236 3.785595 4.335304 3.031469 4.986067 5.834754 4.435217 0.000000 3.557229 3.358386 3.728560 3.594880 5.402137 4.881560 2.383253 2.913921 5.769817 2.669273 3.611135 3.176884 2.775531 3.209447 1.805988 4.237516 4.513758 3.583746 4.110097 4.838729 3.497442 1.438053 0.000000 4.697829 4.952514 4.777323 5.745534 6.853588 6.579996 2.374848 3.766067 7.099617 2.572959 5.657155 5.278262 4.452634 4.488707 3.564024 5.017546 5.593157 4.179623 6.195894 6.988725 5.528394 1.409781 2.302040 0.000000 3.450367 3.794299 3.076822 4.545340 4.693130 4.590518 2.327899 2.857153 4.912058 3.182749 4.683317 4.690324 3.415722 3.173535 2.742542 2.850759 3.368711 1.932039 4.688481 5.588515 4.132328 1.423107 2.307730 2.311440 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:-.0719,-2.1676,.76;-.5685,-1.5563,1.4174;-.4785,-2.0097,-.1732;-1.8281,.0198,1.8454;-3.2725,-.4061,-1.4618;-3.1494,.174,-.6778;2.2561,-1.1521,.3784;.881,-1.8054,.6797;-3.4511,.194,-2.1964;2.831,-1.1845,1.1532;-1.3102,-.6216,2.3897;-.6523,-.0871,2.8538;-.6501,2.613,-.2135;-.6538,2.5472,-1.177;.1254,2.0947,.0677;-.8453,-1.6267,-1.6106;-1.7157,-1.1576,-1.6076;-.1725,-.9412,-1.7563;-2.6746,1.0921,.7656;-3.3477,1.6438,1.1838;-1.9844,1.7106,.4207;2.1414,.1891,-.157;1.4353,1.0545,.7487;3.3984,.771,-.4198;1.3893,.126,-1.3635; 0.8339107 0.4687644 0.4397783 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= 1.80D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 336 336 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074525230228 -860.074525230 1 8.572762489740e+02 -3.638047089408e+03 1.121355833229e+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 7.8105 158.74 0.0405 0.000 50 52 0.61281 50 53 0.18167 51 52 0.27377 -859.787494498 2 Singlet-A 7.8933 157.08 0.0462 0.000 49 52 -0.21626 50 52 -0.25501 51 52 0.55845 51 53 -0.19932 3 Singlet-A 7.9120 156.70 0.0461 0.000 48 52 -0.40411 48 53 0.10178 49 52 0.47956 49 53 -0.10381 50 53 0.10730 51 52 0.21388 4 Singlet-A 7.9912 155.15 0.0236 0.000 47 52 0.10629 48 52 0.51924 48 53 -0.12683 49 52 0.40684 5 Singlet-A 8.1003 153.06 0.1034 0.000 47 52 0.66425 47 53 -0.10918 6 Singlet-A 8.1548 152.04 0.0438 0.000 46 52 0.66833 46 54 0.16231 7 Singlet-A 8.5250 145.44 0.0062 0.000 50 52 -0.19525 50 53 0.60119 51 53 0.23979 8 Singlet-A 8.6838 142.78 0.0186 0.000 50 53 -0.22634 51 52 0.23317 51 53 0.56992 51 55 0.11356 51 56 -0.16035 9 Singlet-A 8.7979 140.92 0.0390 0.000 45 52 0.47746 45 53 0.11411 48 53 -0.15114 49 52 0.11995 49 53 0.42559 10 Singlet-A 8.8177 140.61 0.0073 0.000 45 52 0.45807 45 53 0.11171 48 53 0.29604 49 53 -0.36594 11 Singlet-A 8.8501 140.09 0.0149 0.000 45 52 -0.10159 48 52 0.15577 48 53 0.54917 49 53 0.33849 12 Singlet-A 8.8862 139.52 0.0010 0.000 50 54 0.62483 51 54 0.27196 13 Singlet-A 8.9183 139.02 0.0141 0.000 47 52 0.14110 47 53 0.65468 14 Singlet-A 8.9848 137.99 0.0052 0.000 44 52 0.33220 50 55 0.55319 51 55 0.23590 15 Singlet-A 9.0143 137.54 0.0002 0.000 44 52 0.50622 46 53 0.22315 48 54 -0.11900 49 54 0.23135 50 55 -0.27821 51 55 -0.12758 16 Singlet-A 9.0209 137.44 0.0032 0.000 44 52 -0.12028 46 53 0.62180 46 54 0.13155 49 54 -0.15157 51 54 0.12788 17 Singlet-A 9.0408 137.14 0.0037 0.000 44 52 0.25138 46 53 -0.14787 48 53 -0.12136 48 54 0.32686 49 54 -0.30350 50 54 -0.13878 50 55 -0.11394 51 54 0.36876 18 Singlet-A 9.0522 136.97 0.0038 0.000 44 52 -0.14502 48 53 0.10031 48 54 -0.20446 49 54 0.30932 50 54 -0.22725 51 54 0.48162 51 55 0.10070 19 Singlet-A 9.0922 136.36 0.0150 0.000 48 54 0.20011 49 54 0.12661 50 55 -0.21381 51 53 -0.17107 51 54 -0.10341 51 55 0.53228 51 58 -0.11294 20 Singlet-A 9.1099 136.10 0.0245 0.000 46 54 -0.12339 47 53 0.10761 48 54 0.45797 49 54 0.38564 50 55 0.11897 51 55 -0.21739 PT3253.900S Tue Apr 25 10:12:38 2023 -24.64523 -24.64409 -24.63845 -19.17344 -19.13658 -19.13481 -19.13293 -19.13033 -19.12642 -19.12548 -6.85529 -1.19703 -1.15465 -1.15125 -1.07878 -1.03287 -1.02450 -1.02085 -1.01383 -1.00886 -1.00541 -0.57763 -0.57500 -0.56569 -0.54719 -0.54295 -0.54177 -0.54031 -0.53303 -0.52340 -0.49933 -0.49478 -0.44100 -0.43485 -0.42686 -0.42297 -0.41500 -0.41192 -0.40462 -0.39907 -0.38933 -0.38637 -0.38580 -0.36966 -0.36191 -0.33704 -0.33393 -0.33168 -0.33049 -0.32602 -0.32538 -0.00678 0.01716 0.02707 0.03276 0.05543 0.06613 0.07203 0.09651 0.10255 0.11175 0.11600 0.12495 0.13323 0.13982 0.14280 0.15496 0.15864 0.16210 0.17172 0.17384 0.18475 0.19263 0.19483 0.20117 0.20430 0.21049 0.21873 0.22252 0.22757 0.23733 0.24433 0.24712 0.25694 0.26513 0.26706 0.27170 0.27337 0.27761 0.28504 0.28812 0.29410 0.29496 0.30704 0.30960 0.31353 0.31532 0.32206 0.33463 0.34169 0.34413 0.35992 0.36954 0.39374 0.40613 0.41979 0.42386 0.44932 0.46838 0.47930 0.48506 0.50040 0.51149 0.52011 0.52192 0.53677 0.54945 0.55265 0.56294 0.57437 0.58550 0.60068 0.61088 0.62069 0.63085 0.64343 0.65928 0.67751 0.67838 0.69171 0.76561 0.93639 0.95759 0.96898 0.97352 0.97809 0.98160 0.98781 0.99877 1.00393 1.02107 1.02762 1.03253 1.04696 1.05833 1.06731 1.07500 1.09332 1.10676 1.11061 1.12225 1.13634 1.15352 1.18725 1.20041 1.22002 1.24288 1.26560 1.26942 1.27524 1.30535 1.30921 1.32600 1.33038 1.33558 1.34744 1.36045 1.36286 1.36996 1.38759 1.39508 1.40078 1.41596 1.42942 1.43174 1.44377 1.47082 1.48084 1.48998 1.50918 1.51974 1.53668 1.54675 1.56210 1.58422 1.59118 1.60284 1.61942 1.63187 1.66184 1.66435 1.68620 1.71934 1.74109 1.74463 1.75741 1.78356 1.79085 1.83482 1.85632 1.98676 2.00451 2.02737 2.03025 2.03519 2.04476 2.05529 2.09392 2.18319 2.19299 2.21459 2.26157 2.29079 2.29553 2.31778 2.34998 2.38373 2.42573 2.43253 2.44694 2.47797 2.58591 2.60427 2.61578 2.64670 2.65373 2.71339 2.72316 2.73257 2.75317 2.77112 2.79200 2.83462 2.86221 2.90168 3.07903 3.08860 3.09331 3.10583 3.12269 3.12467 3.12999 3.14613 3.14932 3.17260 3.18037 3.19646 3.21443 3.27665 3.28611 3.29554 3.31136 3.32162 3.33296 3.34609 3.49296 3.50319 3.67003 3.68922 3.70836 3.71136 3.74449 3.78402 3.79736 3.80751 3.82430 3.84331 3.85269 3.85417 3.87232 3.88010 3.88835 3.90478 3.91771 3.91991 3.93073 3.93546 3.95197 3.96978 4.09269 4.21862 4.23435 4.36014 4.64840 4.66238 4.97724 4.99007 5.00764 5.02283 5.04632 5.06111 5.17723 5.29126 5.36861 5.38949 5.40740 5.41826 5.46819 5.55195 5.64071 5.65376 5.66593 5.66837 5.67503 5.72757 5.74087 6.30122 6.32609 6.36417 6.40406 6.43358 6.44911 6.50558 6.61206 6.64720 14.54316 49.87587 49.88630 49.90646 49.91758 49.93146 49.94269 49.96270 66.83652 66.84374 66.85961 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 -0.724528 0.520814 0.475658 0.420551 -0.739176 0.405737 -0.808531 0.533068 0.319227 0.333467 -0.696678 0.311969 -0.655551 0.306245 0.329774 -0.728865 0.452743 0.322615 -0.758875 0.343086 0.441673 0.969046 -0.451653 -0.428687 -0.493130 -0.00000 -7.0879 2.6976 3.0987 8.1925 -75.8429 -77.9833 -60.7935 -21.3118 10.1113 -6.5376 -4.3030 -6.4434 10.7464 -21.3118 10.1113 -6.5376 -69.9884 10.1991 4.4659 -7.1930 27.2366 25.3458 -6.9439 29.1400 1.4840 -4.3785 -1854.7681 -939.9533 -586.8468 -239.9033 53.6371 -24.9290 -30.7723 76.9970 -11.5518 -408.8218 -341.0395 -246.3864 -15.1271 -9.1580 -70.6032 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0745252 RMSD=9.367e-10 PG=C01 [X(B1F3H14O7)] 0 0.3638206247 1.9948586303 1.1280169104 0 0.9885780557 1.2419022923 1.4367213131 0 0.4466346157 2.0619717106 0.1034386146 0 2.1865733292 -0.3971533323 1.0733338696 0 2.5633396719 0.79761379 -2.3377885136 0 2.6429253917 0.0479020574 -1.7068640605 0 -2.0419946278 1.1114326309 1.2954938882 0 -0.5930640805 1.6670483197 1.2784187213 0 2.4560095633 0.3890160031 -3.2056056719 0 -2.3435703349 0.961146278 2.2001263073 0 1.9169243315 0.0985801093 1.884188299 0 1.3942932469 -0.5278085402 2.4023121062 0 0.2217487921 -2.4187098795 -1.0252647993 0 -0.0682850935 -2.1250714826 -1.8983853729 0 -0.3835534994 -1.9784200038 -0.4016815108 0 0.3171818482 2.0308203715 -1.4228522426 0 1.1044456013 1.5700799842 -1.8043054637 0 -0.4208908392 1.4032885425 -1.4949681142 0 2.5664420741 -1.1853314796 -0.4321985494 0 3.2889486624 -1.8242666305 -0.3868683238 0 1.7554838628 -1.7003024408 -0.6670467384 0 -2.2082801684 -0.0639304312 0.4652133542 0 -1.3286598431 -1.1239565603 0.8782628829 0 -3.527548558 -0.5599882837 0.4958779645 0 -1.8650232942 0.2811181814 -0.8720787877 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:.3638,1.9949,1.128;.9886,1.2419,1.4367;.4466,2.062,.1034;2.1866,-.3972,1.0733;2.5633,.7976,-2.3378;2.6429,.0479,-1.7069;-2.042,1.1114,1.2955;-.5931,1.667,1.2784;2.456,.389,-3.2056;-2.3436,.9611,2.2001;1.9169,.0986,1.8842;1.3943,-.5278,2.4023;.2217,-2.4187,-1.0253;-.0683,-2.1251,-1.8984;-.3836,-1.9784,-.4017;.3172,2.0308,-1.4229;1.1044,1.5701,-1.8043;-.4209,1.4033,-1.495;2.5664,-1.1853,-.4322;3.2889,-1.8243,-.3869;1.7555,-1.7003,-.667;-2.2083,-.0639,.4652;-1.3287,-1.124,.8783;-3.5275,-.56,.4959;-1.865,.2811,-.8721; 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/ CONF39 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 51 799.3542718095 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) -0.0250443376 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.025945 0.000000 1.030108 1.656460 0.000000 3.007846 2.062461 3.164708 0.000000 4.275873 4.113902 3.469673 3.633893 0.000000 4.125713 3.747617 3.486741 2.852338 0.983091 0.000000 2.568353 3.036666 2.918526 4.495106 5.874379 5.665132 0.000000 1.022599 1.645418 1.617874 3.468339 4.878089 4.690967 1.551902 0.000000 5.073093 4.942871 4.217362 4.358897 0.965183 1.548394 6.404204 5.571058 0.000000 3.089975 3.429989 3.659667 4.861773 6.685595 6.400291 0.965346 2.100503 7.251568 0.000000 2.565112 1.539233 3.031127 0.987900 4.328001 3.664056 4.128616 3.021108 5.126497 4.358400 0.000000 3.008247 2.056416 3.590242 1.552727 5.058850 4.333111 3.964875 3.167037 5.780705 4.028584 0.966415 0.000000 4.912880 4.477665 4.626127 3.514448 4.189332 3.522903 4.792949 4.760704 4.198706 5.329863 4.204199 4.086398 0.000000 5.130268 4.855554 4.669451 4.111107 3.957349 3.479821 4.956950 4.974701 3.794934 5.612438 4.815968 4.815224 0.965755 0.000000 4.322671 3.953852 4.155614 3.358813 4.487656 3.868987 3.895898 4.019462 4.640028 4.387724 3.851146 3.623174 0.974219 1.536562 0.000000 2.551549 3.041435 1.532088 3.952294 2.720870 3.069481 3.714888 2.873629 3.232385 4.620582 4.150813 4.726376 4.468277 4.200733 4.196168 0.000000 3.054092 3.259660 2.077056 3.649906 1.734843 2.166435 4.440631 3.520530 2.277121 5.319313 4.053445 4.709647 4.158906 3.877924 4.095528 0.988723 0.000000 2.801032 3.256908 1.934262 4.078803 3.159560 3.356925 3.240345 2.791216 3.497368 4.188784 4.311188 4.713048 3.904008 3.568809 3.554240 0.971467 1.565299 0.000000 4.171262 3.445864 3.914776 1.741308 2.750155 1.775243 5.431182 4.587457 3.191011 5.970320 2.726894 3.136992 2.714873 3.158259 3.054897 4.047740 3.407698 4.093237 0.000000 5.043508 4.244829 4.839628 2.320361 3.347664 2.380074 6.314082 5.480190 3.679360 6.795317 3.276811 3.612485 3.188829 3.694074 3.675766 4.976581 4.278174 5.040626 0.965561 0.000000 4.337418 3.697371 4.057270 2.216520 3.111847 2.219232 5.116470 4.543079 3.361587 5.666236 3.125835 3.305475 1.731119 2.241151 2.173304 4.069549 3.523153 3.879992 0.988940 1.563772 0.000000 3.360599 3.587329 3.420367 4.449223 5.600664 5.316448 1.448618 2.503301 5.952787 2.019656 4.365457 4.116560 3.697506 3.796641 2.783236 3.785595 4.335304 3.031469 4.986067 5.834754 4.435217 0.000000 3.557229 3.358386 3.728560 3.594880 5.402137 4.881560 2.383253 2.913921 5.769817 2.669273 3.611135 3.176884 2.775531 3.209447 1.805988 4.237516 4.513758 3.583746 4.110097 4.838729 3.497442 1.438053 0.000000 4.697829 4.952514 4.777323 5.745534 6.853588 6.579996 2.374848 3.766067 7.099617 2.572959 5.657155 5.278262 4.452634 4.488707 3.564024 5.017546 5.593157 4.179623 6.195894 6.988725 5.528394 1.409781 2.302040 0.000000 3.450367 3.794299 3.076822 4.545340 4.693130 4.590518 2.327899 2.857153 4.912058 3.182749 4.683317 4.690324 3.415722 3.173535 2.742542 2.850759 3.368711 1.932039 4.688481 5.588515 4.132328 1.423107 2.307730 2.311440 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:-.0719,-2.1676,.76;-.5685,-1.5563,1.4174;-.4785,-2.0097,-.1732;-1.8281,.0198,1.8454;-3.2725,-.4061,-1.4618;-3.1494,.174,-.6778;2.2561,-1.1521,.3784;.881,-1.8054,.6797;-3.4511,.194,-2.1964;2.831,-1.1845,1.1532;-1.3102,-.6216,2.3897;-.6523,-.0871,2.8538;-.6501,2.613,-.2135;-.6538,2.5472,-1.177;.1254,2.0947,.0677;-.8453,-1.6267,-1.6106;-1.7157,-1.1576,-1.6076;-.1725,-.9412,-1.7563;-2.6746,1.0921,.7656;-3.3477,1.6438,1.1838;-1.9844,1.7106,.4207;2.1414,.1891,-.157;1.4353,1.0545,.7487;3.3984,.771,-.4198;1.3893,.126,-1.3635; 0.8339107 0.4687644 0.4397783 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= 4.96D-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 -860.079908410931 -860.114708505666 -0.034800094736 -860.114866996755 -0.000158491089 -860.115023849316 -0.000156852561 -860.115031918642 -0.000008069326 -860.115032765678 -0.000000847036 -860.115032784234 -0.000000018557 -860.115032792651 -0.000000008416 -860.115032792596 0.000000000055 -860.115032793 9 8.571613051885e+02 -3.638327552887e+03 1.121710732931e+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. PT1314.800S Tue Apr 25 10:15:23 2023 -24.64323 -24.64214 -24.63658 -19.17284 -19.13636 -19.13442 -19.13255 -19.13002 -19.12624 -19.12354 -6.84507 -1.19324 -1.15167 -1.14821 -1.07761 -1.03188 -1.02343 -1.01964 -1.01226 -1.00665 -1.00429 -0.57432 -0.57372 -0.56439 -0.54598 -0.54153 -0.54013 -0.53919 -0.53186 -0.52063 -0.49639 -0.49181 -0.44024 -0.43421 -0.42648 -0.42199 -0.41476 -0.41097 -0.40431 -0.39898 -0.38853 -0.38591 -0.38524 -0.36884 -0.36082 -0.33723 -0.33403 -0.33174 -0.33052 -0.32583 -0.32522 -0.00725 0.01633 0.02648 0.03201 0.05399 0.06413 0.07041 0.09460 0.10019 0.10933 0.11270 0.12221 0.13054 0.13779 0.14021 0.15268 0.15622 0.15788 0.16908 0.17101 0.17777 0.19000 0.19111 0.19737 0.19947 0.20451 0.21296 0.21670 0.22283 0.23037 0.23518 0.24114 0.24509 0.25460 0.26110 0.26411 0.26701 0.27176 0.27743 0.27857 0.28413 0.28871 0.29966 0.30187 0.30576 0.30707 0.31205 0.32363 0.32689 0.33300 0.35128 0.36140 0.38740 0.39303 0.39916 0.40346 0.43071 0.43785 0.44246 0.44931 0.45139 0.47945 0.48679 0.49539 0.49998 0.50882 0.51583 0.51642 0.52484 0.53411 0.54108 0.55057 0.56276 0.56799 0.57059 0.58531 0.59274 0.59888 0.60707 0.61453 0.62683 0.63292 0.63533 0.64552 0.66829 0.67035 0.67949 0.69627 0.70281 0.71609 0.73040 0.73599 0.76117 0.77826 0.79949 0.80828 0.81930 0.82007 0.83850 0.85129 0.85471 0.85971 0.88059 0.88901 0.89659 0.90758 0.91342 0.91673 0.93413 0.93947 0.94903 0.95357 0.96308 0.96812 0.97214 0.98599 0.99237 1.00778 1.01588 1.02070 1.02947 1.03834 1.04441 1.05219 1.06657 1.07003 1.07442 1.07835 1.09525 1.09942 1.10434 1.11031 1.12721 1.13072 1.13626 1.14966 1.15515 1.16968 1.18373 1.18994 1.19428 1.20377 1.21195 1.23301 1.24493 1.25856 1.26911 1.27303 1.28980 1.29520 1.30096 1.31724 1.32413 1.32710 1.32855 1.33952 1.35649 1.36267 1.36346 1.37824 1.39045 1.39416 1.40106 1.41717 1.42500 1.43067 1.44812 1.45603 1.46479 1.46695 1.48291 1.49514 1.50649 1.51884 1.53475 1.54995 1.56584 1.56890 1.58806 1.59674 1.60391 1.60545 1.61600 1.63129 1.63869 1.65328 1.65806 1.66991 1.67766 1.71277 1.73395 1.73769 1.75976 1.77886 1.78529 1.79944 1.82260 1.82395 1.82948 1.85531 1.87862 1.88872 1.93477 1.96656 1.97804 1.99956 2.01826 2.04177 2.07642 2.11298 2.17791 2.21050 2.23684 2.25503 2.26030 2.27110 2.28463 2.29581 2.31017 2.32262 2.38280 2.40184 2.51063 2.57184 2.59108 2.67305 2.67570 2.70255 2.71956 2.73878 2.75820 2.77284 2.78060 2.80089 2.82682 2.85081 2.85930 2.87166 2.92266 2.95884 2.96496 2.99912 3.01495 3.02152 3.09695 3.12539 3.14795 3.15604 3.18606 3.19803 3.23353 3.25382 3.25574 3.29383 3.30946 3.31582 3.32515 3.33211 3.36253 3.37295 3.38476 3.39530 3.40899 3.42475 3.44018 3.46050 3.46861 3.47912 3.48332 3.49951 3.50955 3.52525 3.53668 3.55683 3.57773 3.58740 3.60840 3.62516 3.62812 3.75135 3.77589 3.79078 3.80805 3.84646 3.86187 3.87455 3.97075 4.01800 4.02308 4.03098 4.04306 4.05873 4.08730 4.09256 4.11961 4.16343 4.17821 4.20672 4.22222 4.22517 4.24534 4.27315 4.28275 4.32123 4.33564 4.34607 4.36536 4.38874 4.43111 4.62371 4.63414 4.64051 4.64700 4.65001 4.65965 4.66554 4.67112 4.68278 4.68692 4.70219 4.71710 4.74158 4.77592 4.77702 4.80064 4.84565 4.84823 4.85679 4.86748 4.87264 4.89277 4.90333 4.91064 4.93198 4.94128 4.97221 4.98835 5.02459 5.03337 5.05820 5.06178 5.06610 5.06836 5.09304 5.11879 5.14089 5.14619 5.16366 5.17128 5.19139 5.21125 5.23119 5.26299 5.27525 5.28190 5.29658 5.30025 5.31164 5.32286 5.33171 5.34493 5.36436 5.38640 5.39900 5.41193 5.42061 5.42331 5.44373 5.45097 5.46256 5.46775 5.46975 5.48217 5.52384 5.55685 5.57196 5.58060 5.58287 5.58339 5.59743 5.60111 5.61356 5.62288 5.63380 5.68749 5.70580 5.71392 5.72463 5.75484 5.78254 5.78957 5.82539 5.85090 5.87493 5.88583 5.95080 5.95439 5.97127 6.11178 6.38350 6.45983 6.47569 6.49957 6.55794 6.56750 6.64896 6.65597 6.66033 6.67091 6.69388 6.70353 6.72067 6.73484 6.74681 6.77293 6.81014 6.86880 6.86950 6.92995 6.93944 6.94960 6.95788 6.98048 6.99682 7.00127 7.00845 7.01776 7.03676 7.07781 7.08722 7.11127 7.12794 7.13793 7.16500 7.21737 7.32788 7.36400 7.38879 7.43362 7.44345 7.65105 8.03992 8.06601 14.38381 14.38642 14.39101 14.39249 14.39693 14.39989 14.40600 14.41442 14.41659 14.42875 14.43501 14.43954 14.44424 14.44951 14.45960 14.47264 14.47680 14.47856 14.48752 14.49953 14.53464 14.66400 14.66692 14.66899 14.67628 14.68496 14.69530 14.86137 14.88964 14.97546 15.04400 15.04898 15.05341 15.06487 15.07801 15.99989 19.34255 19.34641 19.35784 19.36281 19.38300 19.38845 19.39320 19.44033 19.45639 19.47835 19.52389 19.55046 19.57191 19.63300 19.65180 50.01376 50.02045 50.03219 50.03858 50.05764 50.07540 50.15912 66.98508 67.06315 67.08160 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 -0.905346 0.630771 0.586746 0.503159 -0.795220 0.478486 -0.988040 0.656127 0.293581 0.295291 -0.788906 0.289107 -0.712932 0.294808 0.374435 -0.863826 0.510558 0.369495 -0.799887 0.303773 0.511771 1.305374 -0.461717 -0.556173 -0.531433 -0.00000 -7.1922 2.3886 3.1367 8.2020 -75.1910 -76.6524 -60.2736 -20.6232 9.8202 -6.3082 -4.4853 -5.9467 10.4321 -20.6232 9.8202 -6.3082 -71.0061 9.1743 4.9018 -8.2117 25.4512 25.1850 -7.3953 27.5831 1.5620 -4.4258 -1844.6108 -924.8676 -583.3104 -232.2201 52.3885 -24.6036 -29.2043 75.0575 -12.3615 -406.2003 -338.5443 -243.2309 -13.3840 -8.7172 -67.4809 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1150328 RMSD=7.636e-09 Dipole=2.9868416,-1.2212518,0.0178217 Quadrupole=-8.68527,-5.767107,14.4523771,-12.0213361,-4.6737696,5.5381678 PG=C01 [X(B1F3H14O7)] 0 0.3638206247 1.9948586303 1.1280169104 0 0.9885780557 1.2419022923 1.4367213131 0 0.4466346157 2.0619717106 0.1034386146 0 2.1865733292 -0.3971533323 1.0733338696 0 2.5633396719 0.79761379 -2.3377885136 0 2.6429253917 0.0479020574 -1.7068640605 0 -2.0419946278 1.1114326309 1.2954938882 0 -0.5930640805 1.6670483197 1.2784187213 0 2.4560095633 0.3890160031 -3.2056056719 0 -2.3435703349 0.961146278 2.2001263073 0 1.9169243315 0.0985801093 1.884188299 0 1.3942932469 -0.5278085402 2.4023121062 0 0.2217487921 -2.4187098795 -1.0252647993 0 -0.0682850935 -2.1250714826 -1.8983853729 0 -0.3835534994 -1.9784200038 -0.4016815108 0 0.3171818482 2.0308203715 -1.4228522426 0 1.1044456013 1.5700799842 -1.8043054637 0 -0.4208908392 1.4032885425 -1.4949681142 0 2.5664420741 -1.1853314796 -0.4321985494 0 3.2889486624 -1.8242666305 -0.3868683238 0 1.7554838628 -1.7003024408 -0.6670467384 0 -2.2082801684 -0.0639304312 0.4652133542 0 -1.3286598431 -1.1239565603 0.8782628829 0 -3.527548558 -0.5599882837 0.4958779645 0 -1.8650232942 0.2811181814 -0.8720787877