Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF88 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:.3952,1.7754,.9662;1.0036,1.1368,1.5093;.966,2.1843,.19;1.2513,-.3427,2.8339;1.5153,.7352,-2.6496;1.5736,-.0321,-2.0704;-1.3894,.27,-.1477;-.3293,1.206,.5469;.5523,.8143,-2.8375;-2.2782,.5145,.1355;1.8645,.2065,2.2818;2.2265,-.4102,1.6348;.0912,-1.2558,3.651;.4875,-2.1155,3.8283;-.504,-1.4163,2.9048;1.7381,2.723,-.9111;2.6572,2.7809,-.6261;1.7183,2.0017,-1.5978;-1.1855,.9712,-2.9172;-1.3496,.7859,-1.9758;-1.4882,.1767,-3.3692;-1.1411,-1.1691,-.0518;-1.3873,-1.6404,1.263;-1.9655,-1.8886,-.9197;.2011,-1.3889,-.371; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071870/Gau-37622.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071870/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF88 #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/ CONF88 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 7 7 7 7 9 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 20 22 19 12 14 15 17 18 20 21 23 24 25 1.0358 1.0467 1.0123 1.4844 1.4487 0.9912 1.6874 0.9632 0.9844 1.6588 1.5756 0.9643 1.8998 1.4635 1.7467 0.9643 0.9631 0.9679 0.964 0.9961 0.9735 0.9628 1.4182 1.3966 1.397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 10 20 2 2 4 4 4 14 3 3 17 9 9 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 20 22 20 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.0163 106.9057 107.6278 103.7637 102.6813 100.3323 109.8817 104.407 116.1718 103.4789 112.73 109.0586 106.1604 105.6289 104.5719 106.816 97.9997 104.2988 107.8021 104.1297 105.4387 96.1112 105.0739 104.1239 110.9845 111.4503 107.6222 107.6059 109.0455 110.1204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 5 7 1 1 11 1 5 5 7 2 3 4 8 9 18 20 2 3 4 8 9 18 20 11 16 13 7 19 16 19 11 16 13 7 19 16 19 6 6 7 4 1 4 5 6 6 7 4 1 4 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.6639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.5515 174.208 178.9239 171.7516 175.4931 171.1803 180.6984 179.1059 179.9866 183.4791 181.5793 185.5713 175.8275 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 8 8 10 10 22 22 2 2 12 12 8 8 8 10 10 10 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 22 22 22 22 22 22 22 22 22 10 20 22 10 20 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 9 21 9 21 9 21 14 15 14 15 23 24 25 23 24 25 23 24 25 119.7523 -129.4889 -10.1582 -125.4661 -14.7072 104.6235 -164.7177 -54.1875 -49.2802 61.2499 -30.6515 80.9023 -145.371 -33.8172 -38.4554 74.3401 67.5324 -179.6721 41.5815 -64.185 -62.7605 -168.527 49.0523 154.6162 164.9684 -89.4677 -74.1345 31.4294 152.8383 45.6788 42.8042 -64.3553 72.4668 -167.6149 -46.7779 -55.6098 64.3084 -174.8546 -169.9465 -50.0282 70.8088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 796.9106608572 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= 1.94D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 69 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00077 0.00174 0.00342 0.00410 0.00656 0.00833 0.00942 0.01203 0.01367 0.01527 0.02156 0.02304 0.02457 0.02578 0.02797 0.03216 0.03633 0.03857 0.04323 0.04410 0.04814 0.04926 0.05270 0.05531 0.05668 0.06111 0.06460 0.07005 0.07328 0.07705 0.07882 0.08114 0.08530 0.08960 0.09074 0.09699 0.09979 0.10447 0.10747 0.11330 0.12046 0.12462 0.14942 0.15763 0.21126 0.23157 0.25661 0.26389 0.27907 0.32830 0.36777 0.39804 0.41384 0.42034 0.44636 0.46718 0.47954 0.49630 0.51677 0.52228 0.54508 0.54608 0.54828 0.54913 0.55418 0.56810 0.67521 2.07159 -8.86526394e-06 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 D41 1.94383 1.94195 1.91810 2.88000 2.89276 1.87059 3.25992 1.83454 1.85592 3.27146 2.97141 1.82493 3.49042 2.75187 3.44159 1.82563 1.82497 1.84001 1.82552 1.87309 1.85050 1.82427 2.70204 2.66498 2.68253 1.89813 1.89071 1.89061 1.79704 1.73169 1.73628 1.95142 1.68368 2.07821 1.83269 1.95997 1.92207 1.87032 1.91270 1.84405 1.93808 1.85796 1.83372 1.92783 1.81282 1.84691 1.61560 1.93003 1.82878 1.94047 1.95336 1.88348 1.88439 1.89455 1.90669 3.16891 3.12319 3.07063 3.17686 2.91995 3.03509 2.98517 3.16292 3.09607 3.19884 3.14493 3.24320 3.26971 3.16396 1.55544 -2.83065 -0.78859 -2.66681 -0.76971 1.27235 -2.10914 -0.11073 -0.04859 1.94982 -0.05731 1.91840 -2.11290 -0.13719 -0.74627 1.26636 1.07153 3.08416 0.41839 -1.41717 -1.32427 3.12336 1.20346 3.13343 -3.07516 -1.14519 -0.94258 0.98739 2.27298 0.28169 0.23220 -1.75909 1.49084 -2.68341 -0.58498 -0.83786 1.27106 -2.91369 -2.87355 -0.76462 1.33380 0.00006 0.00002 0.00011 0.00010 0.00004 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00009 -0.00001 -0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00006 -0.00006 -0.00002 0.00005 -0.00006 -0.00008 -0.00014 0.00031 -0.00012 0.00004 -0.00002 -0.00006 -0.00006 0.00006 0.00010 0.00006 -0.00000 -0.00016 0.00045 -0.00014 -0.00013 0.00001 0.00003 -0.00004 -0.00003 0.00004 0.00001 -0.00003 -0.00003 -0.00003 0.00008 -0.00002 0.00003 -0.00008 -0.00002 0.00000 0.00033 0.00001 0.00038 0.00026 0.00000 0.00009 -0.00006 -0.00043 0.00009 -0.00003 -0.00010 -0.00011 0.00014 -0.00011 0.00001 0.00004 -0.00010 0.00001 0.00004 -0.00009 -0.00010 0.00001 -0.00002 0.00009 0.00017 0.00018 -0.00004 -0.00003 0.00002 0.00003 0.00005 0.00006 -0.00004 -0.00001 -0.00002 0.00001 0.00007 0.00001 0.00006 -0.00000 -0.00002 -0.00007 0.00005 0.00004 -0.00003 -0.00004 0.00005 -0.00001 -0.00000 0.00004 -0.00002 -0.00001 0.00006 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00003 0.00002 0.00004 0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00000 -0.00002 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00003 0.00002 0.00004 0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00000 -0.00002 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 1.94383 1.94195 1.91810 2.88000 2.89276 1.87059 3.25991 1.83454 1.85592 3.27146 2.97141 1.82493 3.49043 2.75187 3.44159 1.82563 1.82497 1.84001 1.82552 1.87309 1.85050 1.82427 2.70204 2.66498 2.68253 1.89813 1.89071 1.89061 1.79704 1.73167 1.73630 1.95142 1.68368 2.07821 1.83270 1.95997 1.92207 1.87032 1.91270 1.84405 1.93809 1.85797 1.83372 1.92783 1.81282 1.84690 1.61560 1.93001 1.82878 1.94047 1.95336 1.88348 1.88439 1.89455 1.90669 3.16891 3.12319 3.07063 3.17686 2.91996 3.03509 2.98517 3.16292 3.09606 3.19883 3.14492 3.24321 3.26970 3.16395 1.55541 -2.83068 -0.78862 -2.66684 -0.76974 1.27232 -2.10912 -0.11071 -0.04856 1.94985 -0.05727 1.91844 -2.11286 -0.13715 -0.74629 1.26634 1.07151 3.08414 0.41840 -1.41715 -1.32425 3.12338 1.20345 3.13340 -3.07516 -1.14521 -0.94258 0.98736 2.27297 0.28167 0.23218 -1.75911 1.49084 -2.68342 -0.58499 -0.83786 1.27106 -2.91369 -2.87356 -0.76463 1.33380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000449 0.000106 0.000106 0.000024 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.078928e-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 7 7 7 7 9 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 20 22 19 12 14 15 17 18 20 21 23 24 25 1.0286 1.0276 1.015 1.524 1.5308 0.9899 1.7251 0.9708 0.9821 1.7312 1.5724 0.9657 1.8471 1.4562 1.8212 0.9661 0.9657 0.9737 0.966 0.9912 0.9792 0.9654 1.4299 1.4102 1.4195 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 8 10 10 20 2 2 4 4 4 14 3 3 17 9 9 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 20 22 20 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.755 108.3296 108.3238 102.9627 99.2184 99.4818 111.808 96.4676 119.0727 105.0054 112.2983 110.1267 107.1617 109.5895 105.6564 111.044 106.4535 105.0646 110.4564 103.8668 105.8199 92.5673 110.5828 104.7814 111.1809 111.9193 107.9154 107.9677 108.5499 109.2453 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 11 1 5 5 7 1 1 11 1 5 5 2 3 4 8 9 18 20 2 3 4 8 9 18 11 16 13 7 19 16 19 11 16 13 7 19 16 6 6 7 4 1 4 5 6 6 7 4 1 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.5652 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 178.9455 175.9342 182.0204 167.301 173.8978 171.0376 181.2217 177.3916 183.2798 180.191 185.8218 187.3405 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 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 8 8 10 10 22 22 2 2 12 12 8 8 8 10 10 10 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 22 22 22 22 22 22 22 22 10 20 22 10 20 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 9 21 9 21 9 21 14 15 14 15 23 24 25 23 24 25 23 24 89.1202 -162.1845 -45.183 -152.7967 -44.1014 72.9001 -120.8447 -6.3443 -2.7839 111.7165 -3.2838 109.9162 -121.0602 -7.8602 -42.7581 72.5573 61.3942 176.7096 23.9719 -81.1976 -75.8752 178.9553 68.953 179.5321 -176.1934 -65.6144 -54.0059 56.5732 130.2324 16.1397 13.304 -100.7886 85.4191 -153.7483 -33.5171 -48.0061 72.8265 -166.9423 -164.6424 -43.8098 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 Grimme-D3(BJ) -0.0251368920 PCM SMD-Coulomb. 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0.7178836 0.5728550 0.3861401 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.90D-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 -5.51816030e-01 1.63697370e+00 5.54102609e-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 0.000108660 0.001195221 0.000621083 -0.001597898 0.001547976 -0.000944645 -0.001766016 -0.000977237 0.002531839 -0.000008770 0.000324585 0.000509092 0.001605642 0.000989781 -0.002106584 0.000583929 -0.003639367 0.002036250 0.000203967 0.002433139 -0.001836045 -0.000394514 -0.000953564 -0.000793285 -0.001817999 0.000192309 -0.000625644 -0.001211790 -0.000766685 0.000524686 0.001738219 0.000200736 0.001405037 0.001820876 -0.001243218 -0.001443356 0.000151088 0.001747299 0.002592189 0.001416573 -0.002579585 0.001675956 -0.003370851 -0.000707187 -0.004446845 0.000659312 0.001719055 -0.001835211 0.002508653 0.001319964 0.000499983 0.000052095 0.000105849 -0.000275724 0.000607941 0.002550961 -0.002117743 -0.000425830 -0.001247138 0.005594688 -0.001394709 -0.002170656 -0.002120485 -0.001170596 0.008392954 0.001057016 -0.001481529 -0.002439464 0.009754369 -0.006126143 -0.005247713 -0.007582407 0.009309690 -0.000748015 -0.002674214 0.009754369 0.002804924 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074101172264 -860.074101176296 -0.000000004033 -860.074101176324 -0.000000000028 -860.074101176362 -0.000000000038 -860.074101176 4 8.572732265902e+02 -3.632246697214e+03 1.118374800278e+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) PT31329.100S Tue Apr 25 09:34:15 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 -0.757870 0.529166 0.548444 0.455001 -0.668105 0.293929 -0.821167 0.483434 0.405045 0.319885 -0.729617 0.314499 -0.681322 0.324026 0.349551 -0.756912 0.331051 0.444951 -0.715687 0.398024 0.313984 1.007444 -0.482894 -0.452559 -0.452299 -0.00000 -24.64782 -24.64689 -24.63859 -19.17440 -19.13638 -19.13569 -19.13348 -19.13227 -19.12613 -19.12206 -6.85817 -1.19955 -1.15826 -1.15236 -1.07875 -1.02983 -1.02585 -1.02190 -1.01478 -1.01067 -1.00273 -0.58118 -0.57630 -0.57475 -0.54829 -0.54338 -0.54072 -0.53500 -0.53094 -0.52030 -0.50106 -0.49731 -0.44367 -0.43163 -0.42889 -0.41603 -0.41345 -0.40977 -0.40860 -0.40210 -0.39761 -0.38746 -0.38224 -0.37040 -0.36554 -0.33934 -0.33721 -0.33042 -0.32961 -0.32362 -0.32254 -0.00662 0.01723 0.02421 0.03129 0.06133 0.06780 0.07793 0.09711 0.10313 0.10754 0.12149 0.12927 0.13232 0.13691 0.14683 0.15015 0.15704 0.16013 0.16603 0.17567 0.18013 0.18180 0.18439 0.19621 0.20486 0.21296 0.21674 0.22556 0.22917 0.23126 0.24153 0.24775 0.25173 0.25470 0.26431 0.26980 0.27718 0.27927 0.28468 0.28596 0.29468 0.30053 0.30354 0.30552 0.31543 0.32488 0.32598 0.33609 0.33848 0.35237 0.36540 0.37419 0.39016 0.39271 0.42272 0.43984 0.44832 0.46204 0.47400 0.47879 0.49964 0.50886 0.51505 0.52537 0.54024 0.54415 0.55070 0.55536 0.58060 0.58712 0.59335 0.60081 0.61560 0.62354 0.64136 0.65569 0.66743 0.68564 0.71220 0.77199 0.90903 0.93354 0.94837 0.96810 0.97472 0.97762 0.99311 0.99719 1.00264 1.00635 1.02513 1.03809 1.04520 1.05326 1.06965 1.07995 1.08680 1.10066 1.11384 1.11720 1.13130 1.18387 1.19125 1.20046 1.21424 1.24561 1.25119 1.26713 1.27641 1.31094 1.32216 1.32705 1.33490 1.34698 1.35739 1.36299 1.37284 1.37711 1.38384 1.38864 1.40380 1.40945 1.41803 1.43458 1.44711 1.45578 1.46863 1.47936 1.49186 1.50205 1.51258 1.52892 1.53672 1.56439 1.58608 1.59054 1.61738 1.63098 1.65197 1.65268 1.68142 1.68460 1.71499 1.73680 1.74809 1.77688 1.82941 1.85699 1.88783 1.95480 1.99994 2.01500 2.02136 2.02888 2.05236 2.07377 2.09707 2.14214 2.19159 2.21477 2.25692 2.26447 2.29608 2.30317 2.34642 2.37349 2.38041 2.43192 2.45559 2.50955 2.57606 2.60065 2.61066 2.62128 2.68538 2.69883 2.71172 2.73447 2.73929 2.77560 2.79035 2.81885 2.83483 2.86299 3.07857 3.09044 3.09943 3.10726 3.11283 3.12543 3.14567 3.15021 3.15840 3.16313 3.17274 3.20097 3.21147 3.28344 3.28693 3.29216 3.30239 3.31592 3.33150 3.36525 3.51348 3.54429 3.66621 3.68247 3.70633 3.71140 3.74193 3.78323 3.80253 3.80850 3.82071 3.83696 3.84625 3.86393 3.86934 3.88256 3.89854 3.90630 3.91956 3.92305 3.92807 3.93710 3.96247 3.96746 4.09464 4.22294 4.23959 4.36314 4.64449 4.65825 4.94862 4.97930 5.00433 5.02230 5.03507 5.10008 5.16882 5.31076 5.36827 5.38934 5.39206 5.40976 5.44976 5.55489 5.63982 5.65417 5.65947 5.67624 5.69445 5.75693 5.76602 6.31898 6.32724 6.35165 6.40245 6.41431 6.44603 6.49952 6.61663 6.65264 14.54949 49.87246 49.88211 49.89103 49.90399 49.92335 49.94183 49.96782 66.82806 66.85159 66.85790 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 -0.751650 0.548141 0.524634 0.456445 -0.669796 0.292952 -0.840117 0.535787 0.371869 0.339484 -0.747950 0.324283 -0.692321 0.323207 0.341891 -0.749501 0.329653 0.431942 -0.724395 0.398830 0.317926 1.000807 -0.449180 -0.445205 -0.467736 -0.00000 -1.64007354e+00 1.77153103e+00 2.68948775e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1687 4.5028 0.6836 6.1741 -76.8897 -72.4480 -65.9863 -10.3404 -14.3358 16.2872 -5.1150 -0.6734 5.7884 -10.3404 -14.3358 16.2872 -33.3397 53.2231 -3.1780 -8.9854 -34.3800 36.3957 -26.2560 -7.2272 24.2889 0.3040 -1781.6172 -1252.8363 -351.8472 -103.1815 -230.5657 -46.8707 127.9831 -21.6386 37.9165 -511.7370 -364.0362 -226.3159 38.2729 -39.3086 -8.9235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0741012 2.734E-9 4.569E-5 16.1482612,-9.2587681,-6.889493,-4.519827,10.6223424,-2.3891464 C01 [X(B1F3H14O7)] 1.5096747 0.6406317 1.791918 0.000008903 -0.000007834 0.000027882 -0.000004577 0.000026973 -0.000037311 0.000002899 -0.000012023 0.000013581 -0.000041303 0.000018426 -0.000016967 -0.000020400 -0.000020971 -0.000026230 0.000007162 0.000024298 0.000029339 -0.000053785 0.000007227 -0.000014459 -0.000007507 -0.000014858 -0.000027731 -0.000031674 -0.000039398 -0.000031954 0.000020111 -0.000012314 0.000040471 0.000029446 -0.000031973 0.000036705 0.000002454 0.000021798 -0.000012352 0.000114180 0.000037102 0.000101831 -0.000002955 0.000003075 -0.000007770 0.000003258 -0.000029713 -0.000003982 -0.000011026 0.000033536 -0.000003046 -0.000003605 -0.000048782 -0.000059890 0.000037174 0.000012476 0.000040148 -0.000052626 0.000050931 0.000043382 -0.000007773 -0.000024010 -0.000013483 0.000041370 -0.000031289 0.000014350 0.000103091 0.000117435 -0.000196764 -0.000059542 -0.000080614 0.000002553 0.000007624 0.000011790 0.000078915 -0.000080901 -0.000011288 0.000022781 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:.3817,1.855,.8297;.8375,1.452,1.6591;1.0934,2.0124,.1053;1.0422,-.0007,3.0877;1.2128,.3662,-2.7549;1.0722,-.344,-2.1082;-1.3394,.1711,-.1164;-.2903,1.1815,.4759;.3099,.7317,-2.8805;-2.2111,.2834,.2836;1.4756,.8726,2.916;2.4052,.6731,2.7448;.1529,-1.4574,3.3384;.7463,-2.2059,3.4808;-.3017,-1.6509,2.4994;2.1016,2.2555,-1.0206;2.9952,2.0354,-.7269;1.8658,1.5751,-1.7017;-1.3906,1.3507,-2.6755;-1.4718,.9606,-1.781;-2.0043,.8441,-3.2218;-.9714,-1.2311,-.2547;-1.2033,-1.9484,.9603;-1.6991,-1.8676,-1.2814;.4143,-1.2911,-.5571; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF88 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:.3817,1.855,.8297;.8375,1.452,1.6591;1.0934,2.0124,.1053;1.0422,-.0007,3.0877;1.2128,.3662,-2.7549;1.0722,-.344,-2.1082;-1.3394,.1711,-.1164;-.2903,1.1815,.4759;.3099,.7317,-2.8805;-2.2111,.2834,.2836;1.4756,.8726,2.916;2.4052,.6731,2.7448;.1529,-1.4574,3.3384;.7463,-2.2059,3.4808;-.3017,-1.6509,2.4994;2.1016,2.2555,-1.0206;2.9952,2.0354,-.7269;1.8658,1.5751,-1.7017;-1.3906,1.3507,-2.6755;-1.4718,.9606,-1.781;-2.0043,.8441,-3.2218;-.9714,-1.2311,-.2547;-1.2033,-1.9484,.9603;-1.6991,-1.8676,-1.2814;.4143,-1.2911,-.5571; Optimization 7H2O-BF3/ CONF88 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/CONF88/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 7 7 7 7 9 11 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 13 6 9 18 8 10 20 22 19 12 14 15 17 18 20 21 23 24 25 1.0286 1.0276 1.015 1.524 1.5308 0.9899 1.7251 0.9708 0.9821 1.7312 1.5724 0.9657 1.8471 1.4562 1.8212 0.9661 0.9657 0.9737 0.966 0.9912 0.9792 0.9654 1.4299 1.4102 1.4195 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 10 10 20 2 2 4 4 4 14 3 3 17 9 9 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 20 22 20 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.755 108.3296 108.3238 102.9627 99.2184 99.4818 111.808 96.4676 119.0727 105.0054 112.2983 110.1267 107.1617 109.5895 105.6564 111.044 106.4535 105.0646 110.4564 103.8668 105.8199 92.5673 110.5828 104.7814 111.1809 111.9193 107.9154 107.9677 108.5499 109.2453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 5 5 7 1 1 11 1 5 5 7 2 3 4 8 9 18 20 2 3 4 8 9 18 20 11 16 13 7 19 16 19 11 16 13 7 19 16 19 6 6 7 4 1 4 5 6 6 7 4 1 4 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.5652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9455 175.9342 182.0204 167.301 173.8978 171.0376 181.2217 177.3916 183.2798 180.191 185.8218 187.3405 181.2813 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 18 18 8 8 10 10 22 22 2 2 12 12 8 8 8 10 10 10 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 22 22 22 22 22 22 22 22 22 10 20 22 10 20 22 4 12 4 12 17 18 17 18 3 17 3 17 20 21 20 21 9 21 9 21 9 21 14 15 14 15 23 24 25 23 24 25 23 24 25 89.1202 -162.1845 -45.183 -152.7967 -44.1014 72.9001 -120.8447 -6.3443 -2.7839 111.7165 -3.2838 109.9162 -121.0602 -7.8602 -42.7581 72.5573 61.3942 176.7096 23.9719 -81.1976 -75.8752 178.9553 68.953 179.5321 -176.1934 -65.6144 -54.0059 56.5732 130.2324 16.1397 13.304 -100.7886 85.4191 -153.7483 -33.5171 -48.0061 72.8265 -166.9423 -164.6424 -43.8098 76.4214 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00060 0.00109 0.00148 0.00311 0.00337 0.00367 0.00465 0.00536 0.00715 0.00783 0.00827 0.00982 0.01049 0.01064 0.01124 0.01269 0.01353 0.01399 0.01588 0.01634 0.01704 0.01960 0.02017 0.02123 0.02180 0.02291 0.02302 0.02427 0.02637 0.02861 0.03089 0.03421 0.03551 0.04023 0.05088 0.05448 0.06106 0.06315 0.06679 0.07038 0.07319 0.07648 0.08002 0.10185 0.11108 0.15892 0.17699 0.18495 0.21762 0.26470 0.27380 0.34060 0.35353 0.36061 0.36910 0.38624 0.42697 0.44709 0.45359 0.47326 0.48108 0.49896 0.52194 0.52346 0.52398 0.52524 0.52677 1.55888 Angle between quadratic step and forces= 86.53 degrees. 1 2 3 0.02029869 0.00039046 0.00000008 0.00014647 0.00001711 0.00001711 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 D41 1.94383 1.94195 1.91810 2.88000 2.89276 1.87059 3.25992 1.83454 1.85592 3.27146 2.97141 1.82493 3.49042 2.75187 3.44159 1.82563 1.82497 1.84001 1.82552 1.87309 1.85050 1.82427 2.70204 2.66498 2.68253 1.89813 1.89071 1.89061 1.79704 1.73169 1.73628 1.95142 1.68368 2.07821 1.83269 1.95997 1.92207 1.87032 1.91270 1.84405 1.93808 1.85796 1.83372 1.92783 1.81282 1.84691 1.61560 1.93003 1.82878 1.94047 1.95336 1.88348 1.88439 1.89455 1.90669 3.16891 3.12319 3.07063 3.17686 2.91995 3.03509 2.98517 3.16292 3.09607 3.19884 3.14493 3.24320 3.26971 3.16396 1.55544 -2.83065 -0.78859 -2.66681 -0.76971 1.27235 -2.10914 -0.11073 -0.04859 1.94982 -0.05731 1.91840 -2.11290 -0.13719 -0.74627 1.26636 1.07153 3.08416 0.41839 -1.41717 -1.32427 3.12336 1.20346 3.13343 -3.07516 -1.14519 -0.94258 0.98739 2.27298 0.28169 0.23220 -1.75909 1.49084 -2.68341 -0.58498 -0.83786 1.27106 -2.91369 -2.87355 -0.76462 1.33380 0.00006 0.00002 0.00011 0.00010 0.00004 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00009 -0.00001 -0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00006 -0.00006 -0.00002 0.00005 -0.00006 -0.00008 -0.00014 0.00031 -0.00012 0.00004 -0.00002 -0.00006 -0.00006 0.00006 0.00010 0.00006 -0.00000 -0.00016 0.00045 -0.00014 -0.00013 0.00001 0.00003 -0.00004 -0.00003 0.00004 0.00001 -0.00003 -0.00003 -0.00003 0.00008 -0.00002 0.00003 -0.00008 -0.00002 0.00000 0.00033 0.00001 0.00038 0.00026 0.00000 0.00009 -0.00006 -0.00043 0.00009 -0.00003 -0.00010 -0.00011 0.00014 -0.00011 0.00001 0.00004 -0.00010 0.00001 0.00004 -0.00009 -0.00010 0.00001 -0.00002 0.00009 0.00017 0.00018 -0.00004 -0.00003 0.00002 0.00003 0.00005 0.00006 -0.00004 -0.00001 -0.00002 0.00001 0.00007 0.00001 0.00006 -0.00000 -0.00002 -0.00007 0.00005 0.00004 -0.00003 -0.00004 0.00005 -0.00001 -0.00000 0.00004 -0.00002 -0.00001 0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00045 0.00026 -0.00009 0.00176 -0.00002 -0.00101 0.00000 0.00009 0.00166 -0.00107 -0.00000 0.00001 -0.00003 0.00047 -0.00004 -0.00004 0.00003 -0.00001 -0.00021 -0.00003 0.00001 0.00053 -0.00013 -0.00050 0.00065 0.00058 0.00045 -0.00043 -0.00764 0.00554 -0.00131 -0.00262 0.00008 0.00582 -0.00017 -0.00118 -0.00040 0.00026 0.00000 0.00334 0.00308 -0.00003 0.00104 0.00115 -0.00087 0.00101 -0.01265 -0.00046 -0.00004 -0.00006 0.00044 -0.00030 -0.00020 0.00016 0.00057 0.00047 0.00116 0.00044 0.00460 -0.00218 0.00103 0.00153 -0.00267 -0.00306 -0.00297 0.00410 -0.00546 0.00020 -0.02758 -0.02283 -0.02569 -0.02522 -0.02047 -0.02333 0.02495 0.02508 0.02636 0.02649 0.03222 0.03256 0.02992 0.03027 -0.02008 -0.01966 -0.02064 -0.02022 0.00248 0.00354 0.00933 0.01040 -0.00064 -0.01353 -0.00171 -0.01459 0.00076 -0.01212 -0.02009 -0.02293 -0.02017 -0.02301 0.00055 0.00009 0.00054 0.00273 0.00227 0.00272 -0.00364 -0.00410 -0.00365 -0.00006 -0.00045 0.00025 -0.00009 0.00175 -0.00002 -0.00101 0.00000 0.00009 0.00167 -0.00107 -0.00000 0.00001 -0.00003 0.00047 -0.00004 -0.00004 0.00003 -0.00001 -0.00021 -0.00003 0.00001 0.00053 -0.00013 -0.00050 0.00067 0.00060 0.00040 -0.00040 -0.00763 0.00552 -0.00129 -0.00264 0.00007 0.00582 -0.00019 -0.00117 -0.00040 0.00026 0.00000 0.00333 0.00307 -0.00004 0.00106 0.00109 -0.00085 0.00101 -0.01264 -0.00046 -0.00004 -0.00006 0.00044 -0.00030 -0.00020 0.00016 0.00058 0.00039 0.00117 0.00047 0.00458 -0.00222 0.00102 0.00153 -0.00270 -0.00306 -0.00290 0.00408 -0.00543 0.00023 -0.02757 -0.02283 -0.02570 -0.02521 -0.02047 -0.02334 0.02496 0.02510 0.02634 0.02647 0.03222 0.03256 0.02993 0.03027 -0.02006 -0.01965 -0.02065 -0.02024 0.00249 0.00354 0.00935 0.01040 -0.00066 -0.01353 -0.00173 -0.01460 0.00075 -0.01212 -0.02009 -0.02294 -0.02016 -0.02300 0.00055 0.00010 0.00055 0.00273 0.00228 0.00273 -0.00365 -0.00411 -0.00366 1.94377 1.94149 1.91835 2.87992 2.89451 1.87057 3.25890 1.83455 1.85601 3.27313 2.97034 1.82493 3.49043 2.75184 3.44206 1.82560 1.82492 1.84004 1.82551 1.87288 1.85047 1.82427 2.70257 2.66485 2.68203 1.89881 1.89131 1.89101 1.79664 1.72405 1.74181 1.95013 1.68104 2.07828 1.83851 1.95979 1.92091 1.86993 1.91296 1.84405 1.94142 1.86104 1.83368 1.92889 1.81391 1.84606 1.61662 1.91740 1.82832 1.94043 1.95330 1.88392 1.88409 1.89435 1.90685 3.16949 3.12358 3.07180 3.17732 2.92453 3.03287 2.98619 3.16444 3.09337 3.19578 3.14203 3.24728 3.26428 3.16418 1.52787 -2.85348 -0.81430 -2.69202 -0.79018 1.24900 -2.08418 -0.08563 -0.02225 1.97630 -0.02509 1.95096 -2.08297 -0.10692 -0.76633 1.24671 1.05088 3.06392 0.42088 -1.41363 -1.31492 3.13376 1.20280 3.11989 -3.07688 -1.15978 -0.94183 0.97527 2.25290 0.25876 0.21204 -1.78210 1.49140 -2.68332 -0.58444 -0.83513 1.27334 -2.91097 -2.87720 -0.76873 1.33015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000449 0.000106 0.094061 0.020350 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.098516e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 796.5382475082 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) -0.0251111206 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.028631 0.000000 1.027635 1.671481 0.000000 2.996340 2.047633 3.598501 0.000000 3.969452 4.561080 3.302265 5.856541 0.000000 3.734133 4.180135 3.233069 5.207258 0.970799 0.000000 2.587033 3.087399 3.059059 3.995981 3.675999 3.169887 0.000000 1.015016 1.656813 1.655942 3.161410 3.655387 3.295629 1.572404 0.000000 3.877182 4.626592 3.342029 6.057334 0.982109 1.527983 3.267137 3.439154 0.000000 3.080709 3.542828 3.733759 4.304400 4.578473 4.110314 0.965712 2.129151 4.070359 0.000000 2.552336 1.524033 3.056984 0.989872 5.699536 5.185119 4.196674 3.027874 5.914232 4.568241 0.000000 3.026422 2.059924 3.237510 1.558625 5.635871 5.134511 4.739312 3.559828 6.003164 5.245992 0.966083 0.000000 4.161449 3.428275 4.834941 1.725073 6.448067 5.634750 4.100587 3.918455 6.594802 4.236826 2.712346 3.156683 0.000000 4.863295 4.087372 5.413675 2.259414 6.761480 5.899987 4.789598 4.645261 7.020390 5.016467 3.213666 3.403280 0.965730 0.000000 3.942822 3.410500 4.593167 2.208044 5.828358 4.982486 3.352446 3.480976 5.915527 3.506715 3.114535 3.576144 0.973693 1.539321 0.000000 2.557763 3.069939 1.530780 4.805200 2.714255 2.999994 4.123414 3.018927 2.998595 4.918306 4.219117 4.095628 6.048451 6.480969 5.781486 0.000000 3.047332 3.269480 2.076086 4.744524 3.174266 3.356707 4.757837 3.601431 3.680847 5.585399 4.114873 3.775804 6.066742 6.383642 5.904844 0.966024 0.000000 2.947669 3.516756 2.013217 5.108692 1.731181 2.116106 3.841484 3.089520 2.126428 4.714947 4.687076 4.569003 6.126364 6.512062 5.723063 0.991195 1.561325 0.000000 3.959990 4.874763 3.786908 6.399897 2.784417 3.042934 2.818320 3.342219 1.821209 3.250964 6.301466 6.651847 6.814318 7.424008 6.080683 3.968953 4.847761 3.406212 0.000000 3.324325 4.172371 3.353294 5.563107 2.916925 2.877656 1.847053 2.557020 2.106059 2.295179 5.545887 5.966325 5.890210 6.529400 5.148838 3.876096 4.713847 3.394553 0.979243 0.000000 4.809378 5.680619 4.693708 7.057284 3.285789 3.480998 3.246335 4.089638 2.341985 3.556022 7.055801 7.421250 7.279267 7.860943 6.469666 4.867910 5.713111 4.221735 0.965360 1.540520 0.000000 3.539847 3.759473 3.861718 4.091467 3.684123 2.898015 1.456228 2.611197 3.519742 2.029871 4.524023 4.901518 3.771725 4.225523 2.865277 4.710188 5.160105 4.244701 3.563937 2.717215 3.765280 0.000000 4.122433 4.026838 4.657579 3.655373 4.999732 4.143364 2.381123 3.296103 4.921754 2.540490 4.354223 4.804010 2.781353 3.196970 1.808386 5.702496 6.028642 5.377704 4.913023 4.006049 5.092114 1.429859 0.000000 4.758572 5.108874 4.977477 5.485349 3.954808 3.268850 2.375427 3.790772 3.653691 2.708859 5.933444 6.285822 4.994082 5.364082 4.036577 5.613686 6.130073 4.973644 3.520860 2.880932 3.348426 1.410248 2.297254 0.000000 3.438319 3.551787 3.436988 3.917085 2.866140 1.932819 2.325391 2.770790 3.082324 3.174667 4.227325 4.327192 3.907803 4.153522 3.159737 3.954757 4.213741 3.410547 3.837258 3.182016 4.184504 1.419533 2.313226 2.307287 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:-.3046,1.758,-1.0921;-1.249,1.9077,-.7129;.3753,2.2252,-.4795;-3.0513,1.2279,-.0184;2.6106,.6295,1.3542;1.7977,.1281,1.5284;.2412,-.7708,-1.0826;-.1111,.7616,-1.0824;2.9086,.2724,.4893;-.0382,-1.203,-1.8997;-2.6668,2.1224,-.1966;-2.6356,2.5682,.6599;-3.6457,-.3812,.1645;-4.0472,-.5058,1.034;-2.8666,-.9652,.1595;1.4396,2.885,.4011;1.0246,3.3697,1.1264;1.9085,2.1194,.8211;3.0289,-.3764,-1.2082;2.0688,-.5642,-1.2516;3.4502,-1.245,-1.2105;-.0661,-1.5677,.0969;-1.4153,-2.0399,.0643;.784,-2.6871,.2121;.0948,-.7387,1.238; 0.7178836 0.5728550 0.3861401 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= 1.90D-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 -860.074101176339 -860.074101176 1 8.572732249379e+02 -3.632246696297e+03 1.118374801013e+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= 3.50D+01 1.16D+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= 1.66D+00 1.50D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.78D-02 1.81D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.87D-05 8.30D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.58D-07 3.59D-05. 50 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.09D-10 1.81D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.70D-13 4.06D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.91D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 432 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.185 -0.725 95.121 -0.372 2.767 88.181 89.775 -1.029 89.386 -0.932 3.240 84.090 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4247.400S Tue Apr 25 09:43:12 2023 -24.64782 -24.64689 -24.63859 -19.17440 -19.13638 -19.13569 -19.13348 -19.13227 -19.12613 -19.12206 -6.85817 -1.19955 -1.15826 -1.15236 -1.07875 -1.02983 -1.02585 -1.02190 -1.01478 -1.01067 -1.00273 -0.58118 -0.57630 -0.57475 -0.54829 -0.54338 -0.54072 -0.53500 -0.53094 -0.52030 -0.50106 -0.49731 -0.44367 -0.43162 -0.42889 -0.41603 -0.41345 -0.40977 -0.40860 -0.40210 -0.39761 -0.38746 -0.38224 -0.37040 -0.36554 -0.33934 -0.33721 -0.33042 -0.32961 -0.32362 -0.32254 -0.00662 0.01723 0.02421 0.03129 0.06133 0.06780 0.07793 0.09711 0.10313 0.10754 0.12149 0.12927 0.13232 0.13691 0.14683 0.15015 0.15704 0.16013 0.16603 0.17567 0.18013 0.18180 0.18439 0.19621 0.20486 0.21296 0.21674 0.22556 0.22917 0.23126 0.24153 0.24775 0.25173 0.25470 0.26431 0.26980 0.27718 0.27927 0.28468 0.28596 0.29468 0.30053 0.30354 0.30552 0.31543 0.32488 0.32598 0.33609 0.33848 0.35237 0.36540 0.37419 0.39016 0.39271 0.42272 0.43984 0.44832 0.46204 0.47400 0.47879 0.49964 0.50886 0.51505 0.52537 0.54024 0.54415 0.55070 0.55536 0.58060 0.58712 0.59335 0.60081 0.61560 0.62354 0.64136 0.65569 0.66743 0.68564 0.71220 0.77199 0.90903 0.93354 0.94837 0.96810 0.97472 0.97762 0.99311 0.99719 1.00264 1.00635 1.02513 1.03809 1.04520 1.05326 1.06965 1.07995 1.08680 1.10066 1.11384 1.11720 1.13130 1.18387 1.19125 1.20046 1.21424 1.24561 1.25119 1.26713 1.27641 1.31094 1.32216 1.32705 1.33490 1.34698 1.35739 1.36299 1.37284 1.37711 1.38384 1.38864 1.40380 1.40945 1.41803 1.43458 1.44711 1.45578 1.46863 1.47936 1.49186 1.50205 1.51258 1.52892 1.53672 1.56439 1.58608 1.59054 1.61738 1.63098 1.65197 1.65268 1.68142 1.68460 1.71499 1.73680 1.74809 1.77688 1.82941 1.85699 1.88783 1.95480 1.99994 2.01500 2.02136 2.02888 2.05236 2.07377 2.09707 2.14214 2.19159 2.21477 2.25692 2.26447 2.29608 2.30317 2.34642 2.37349 2.38041 2.43192 2.45559 2.50955 2.57606 2.60065 2.61066 2.62128 2.68538 2.69883 2.71172 2.73447 2.73929 2.77560 2.79035 2.81885 2.83483 2.86299 3.07857 3.09044 3.09943 3.10726 3.11283 3.12543 3.14567 3.15021 3.15840 3.16313 3.17274 3.20097 3.21147 3.28344 3.28693 3.29216 3.30239 3.31592 3.33150 3.36525 3.51348 3.54429 3.66621 3.68247 3.70633 3.71140 3.74193 3.78323 3.80253 3.80850 3.82071 3.83696 3.84625 3.86393 3.86934 3.88256 3.89854 3.90630 3.91956 3.92305 3.92807 3.93710 3.96247 3.96746 4.09464 4.22294 4.23959 4.36314 4.64449 4.65825 4.94862 4.97930 5.00433 5.02230 5.03507 5.10008 5.16882 5.31076 5.36827 5.38934 5.39206 5.40976 5.44976 5.55489 5.63982 5.65417 5.65947 5.67624 5.69445 5.75693 5.76602 6.31898 6.32724 6.35166 6.40245 6.41431 6.44603 6.49952 6.61663 6.65264 14.54949 49.87246 49.88211 49.89103 49.90399 49.92335 49.94183 49.96782 66.82806 66.85159 66.85790 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 -0.751650 0.548141 0.524634 0.456445 -0.669796 0.292952 -0.840117 0.535787 0.371869 0.339484 -0.747950 0.324283 -0.692322 0.323207 0.341891 -0.749501 0.329653 0.431942 -0.724395 0.398830 0.317926 1.000807 -0.449180 -0.445205 -0.467736 -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 0.856912 -0.004975 -0.500633 0.032778 -0.027223 0.012094 -0.007639 1.000807 -0.449180 -0.445205 -0.467736 0.00000 -1.64007352e+00 1.77153099e+00 2.68948798e-01 9.61849163e+01 -7.25041749e-01 9.51205535e+01 -3.71672294e-01 2.76731868e+00 8.81808528e+01 -9.5519 -0.0011 -0.0004 0.0004 7.3068 10.3531 25.3295 28.1816 39.0355 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 21.8085 27.5245 38.7210 45.3225 57.3596 72.7412 77.8108 83.9137 119.8660 139.5116 159.7576 172.5620 198.7258 220.5309 228.6133 240.4902 259.4382 268.9645 299.5370 309.9389 317.4279 341.3998 361.6785 367.3337 390.1768 397.6855 427.0176 451.7709 477.5712 496.1135 500.3183 515.1149 529.8647 548.5252 557.9701 706.2139 744.1829 769.4941 782.6561 810.6427 892.6168 920.1125 942.3922 967.3705 984.3802 1002.9260 1137.8804 1288.3986 1608.0696 1613.9904 1624.0074 1634.6548 1655.1043 1727.9356 1768.2905 2504.4546 2623.6518 2870.1991 3264.5214 3301.7404 3455.7564 3530.0596 3649.0900 3723.0745 3809.7272 3815.7773 3817.9147 3826.8001 3829.8202 6.3310 5.0104 10.0251 6.4827 7.5527 6.8970 5.5248 7.0546 6.7994 6.9425 7.0807 6.8253 6.0672 6.3662 6.3375 5.7047 1.0781 1.1005 4.5590 4.4858 2.2411 1.1213 3.0726 1.2660 1.5264 1.1692 1.3724 1.0743 1.0968 4.9308 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-0.000026221 0.000007163 0.000024303 0.000029328 -0.000053788 0.000007232 -0.000014459 -0.000007502 -0.000014852 -0.000027729 -0.000031663 -0.000039405 -0.000031951 0.000020111 -0.000012313 0.000040472 0.000029444 -0.000031995 0.000036706 0.000002446 0.000021799 -0.000012347 0.000114170 0.000037119 0.000101847 -0.000002938 0.000003057 -0.000007765 0.000003248 -0.000029714 -0.000004005 -0.000011001 0.000033536 -0.000003029 -0.000003626 -0.000048778 -0.000059897 0.000037174 0.000012473 0.000040138 -0.000052624 0.000050939 0.000043367 -0.000007775 -0.000024016 -0.000013465 0.000041369 -0.000031290 0.000014347 0.000103087 0.000117418 -0.000196756 -0.000059535 -0.000080607 0.000002547 0.000007625 0.000011793 0.000078916 -0.000080902 -0.000011286 0.000022780 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:.3817,1.855,.8297;.8375,1.452,1.6591;1.0934,2.0124,.1053;1.0422,-.0007,3.0877;1.2128,.3662,-2.7549;1.0722,-.344,-2.1082;-1.3394,.1711,-.1164;-.2903,1.1815,.4759;.3099,.7317,-2.8805;-2.2111,.2834,.2836;1.4756,.8726,2.916;2.4052,.6731,2.7448;.1529,-1.4574,3.3384;.7463,-2.2059,3.4808;-.3017,-1.6509,2.4994;2.1016,2.2555,-1.0206;2.9952,2.0354,-.7269;1.8658,1.5751,-1.7017;-1.3906,1.3507,-2.6755;-1.4718,.9606,-1.781;-2.0043,.8441,-3.2218;-.9714,-1.2311,-.2547;-1.2033,-1.9484,.9603;-1.6991,-1.8676,-1.2814;.4143,-1.2911,-.5571; 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:.3817,1.855,.8297;.8375,1.452,1.6591;1.0934,2.0124,.1053;1.0422,-.0007,3.0877;1.2128,.3662,-2.7549;1.0722,-.344,-2.1082;-1.3394,.1711,-.1164;-.2903,1.1815,.4759;.3099,.7317,-2.8805;-2.2111,.2834,.2836;1.4756,.8726,2.916;2.4052,.6731,2.7448;.1529,-1.4574,3.3384;.7463,-2.2059,3.4808;-.3017,-1.6509,2.4994;2.1016,2.2555,-1.0206;2.9952,2.0354,-.7269;1.8658,1.5751,-1.7017;-1.3906,1.3507,-2.6755;-1.4718,.9606,-1.781;-2.0043,.8441,-3.2218;-.9714,-1.2311,-.2547;-1.2033,-1.9484,.9603;-1.6991,-1.8676,-1.2814;.4143,-1.2911,-.5571; 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/ CONF88 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 51 796.5382475082 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) -0.0251111206 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.028631 0.000000 1.027635 1.671481 0.000000 2.996340 2.047633 3.598501 0.000000 3.969452 4.561080 3.302265 5.856541 0.000000 3.734133 4.180135 3.233069 5.207258 0.970799 0.000000 2.587033 3.087399 3.059059 3.995981 3.675999 3.169887 0.000000 1.015016 1.656813 1.655942 3.161410 3.655387 3.295629 1.572404 0.000000 3.877182 4.626592 3.342029 6.057334 0.982109 1.527983 3.267137 3.439154 0.000000 3.080709 3.542828 3.733759 4.304400 4.578473 4.110314 0.965712 2.129151 4.070359 0.000000 2.552336 1.524033 3.056984 0.989872 5.699536 5.185119 4.196674 3.027874 5.914232 4.568241 0.000000 3.026422 2.059924 3.237510 1.558625 5.635871 5.134511 4.739312 3.559828 6.003164 5.245992 0.966083 0.000000 4.161449 3.428275 4.834941 1.725073 6.448067 5.634750 4.100587 3.918455 6.594802 4.236826 2.712346 3.156683 0.000000 4.863295 4.087372 5.413675 2.259414 6.761480 5.899987 4.789598 4.645261 7.020390 5.016467 3.213666 3.403280 0.965730 0.000000 3.942822 3.410500 4.593167 2.208044 5.828358 4.982486 3.352446 3.480976 5.915527 3.506715 3.114535 3.576144 0.973693 1.539321 0.000000 2.557763 3.069939 1.530780 4.805200 2.714255 2.999994 4.123414 3.018927 2.998595 4.918306 4.219117 4.095628 6.048451 6.480969 5.781486 0.000000 3.047332 3.269480 2.076086 4.744524 3.174266 3.356707 4.757837 3.601431 3.680847 5.585399 4.114873 3.775804 6.066742 6.383642 5.904844 0.966024 0.000000 2.947669 3.516756 2.013217 5.108692 1.731181 2.116106 3.841484 3.089520 2.126428 4.714947 4.687076 4.569003 6.126364 6.512062 5.723063 0.991195 1.561325 0.000000 3.959990 4.874763 3.786908 6.399897 2.784417 3.042934 2.818320 3.342219 1.821209 3.250964 6.301466 6.651847 6.814318 7.424008 6.080683 3.968953 4.847761 3.406212 0.000000 3.324325 4.172371 3.353294 5.563107 2.916925 2.877656 1.847053 2.557020 2.106059 2.295179 5.545887 5.966325 5.890210 6.529400 5.148838 3.876096 4.713847 3.394553 0.979243 0.000000 4.809378 5.680619 4.693708 7.057284 3.285789 3.480998 3.246335 4.089638 2.341985 3.556022 7.055801 7.421250 7.279267 7.860943 6.469666 4.867910 5.713111 4.221735 0.965360 1.540520 0.000000 3.539847 3.759473 3.861718 4.091467 3.684123 2.898015 1.456228 2.611197 3.519742 2.029871 4.524023 4.901518 3.771725 4.225523 2.865277 4.710188 5.160105 4.244701 3.563937 2.717215 3.765280 0.000000 4.122433 4.026838 4.657579 3.655373 4.999732 4.143364 2.381123 3.296103 4.921754 2.540490 4.354223 4.804010 2.781353 3.196970 1.808386 5.702496 6.028642 5.377704 4.913023 4.006049 5.092114 1.429859 0.000000 4.758572 5.108874 4.977477 5.485349 3.954808 3.268850 2.375427 3.790772 3.653691 2.708859 5.933444 6.285822 4.994082 5.364082 4.036577 5.613686 6.130073 4.973644 3.520860 2.880932 3.348426 1.410248 2.297254 0.000000 3.438319 3.551787 3.436988 3.917085 2.866140 1.932819 2.325391 2.770790 3.082324 3.174667 4.227325 4.327192 3.907803 4.153522 3.159737 3.954757 4.213741 3.410547 3.837258 3.182016 4.184504 1.419533 2.313226 2.307287 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:-.3046,1.758,-1.0921;-1.249,1.9077,-.7129;.3753,2.2252,-.4795;-3.0513,1.2279,-.0184;2.6106,.6295,1.3542;1.7977,.1281,1.5284;.2412,-.7708,-1.0826;-.1111,.7616,-1.0824;2.9086,.2724,.4893;-.0382,-1.203,-1.8997;-2.6668,2.1224,-.1966;-2.6356,2.5682,.6599;-3.6457,-.3812,.1645;-4.0472,-.5058,1.034;-2.8666,-.9652,.1595;1.4396,2.885,.4011;1.0246,3.3697,1.1264;1.9085,2.1194,.8211;3.0289,-.3764,-1.2082;2.0688,-.5642,-1.2516;3.4502,-1.245,-1.2105;-.0661,-1.5677,.0969;-1.4153,-2.0399,.0643;.784,-2.6871,.2121;.0948,-.7387,1.238; 0.7178836 0.5728550 0.3861401 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= 1.90D-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 -860.074101176355 -860.074101176 1 8.572732271990e+02 -3.632246697409e+03 1.118374799864e+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 09:43:22 2023 -24.64782 -24.64689 -24.63859 -19.17440 -19.13638 -19.13569 -19.13348 -19.13227 -19.12613 -19.12206 -6.85817 -1.19955 -1.15826 -1.15236 -1.07875 -1.02983 -1.02585 -1.02190 -1.01478 -1.01067 -1.00273 -0.58118 -0.57630 -0.57475 -0.54829 -0.54338 -0.54072 -0.53500 -0.53094 -0.52030 -0.50106 -0.49731 -0.44367 -0.43163 -0.42889 -0.41603 -0.41345 -0.40977 -0.40860 -0.40210 -0.39761 -0.38746 -0.38224 -0.37040 -0.36554 -0.33934 -0.33721 -0.33042 -0.32961 -0.32362 -0.32254 -0.00662 0.01723 0.02421 0.03129 0.06133 0.06780 0.07793 0.09711 0.10313 0.10754 0.12149 0.12927 0.13232 0.13691 0.14683 0.15015 0.15704 0.16013 0.16603 0.17567 0.18013 0.18180 0.18439 0.19621 0.20486 0.21296 0.21674 0.22556 0.22917 0.23126 0.24153 0.24775 0.25173 0.25470 0.26431 0.26980 0.27718 0.27927 0.28468 0.28596 0.29468 0.30053 0.30354 0.30552 0.31543 0.32488 0.32598 0.33609 0.33848 0.35237 0.36540 0.37419 0.39016 0.39271 0.42272 0.43984 0.44832 0.46204 0.47400 0.47879 0.49964 0.50886 0.51505 0.52537 0.54024 0.54415 0.55070 0.55536 0.58060 0.58712 0.59335 0.60081 0.61560 0.62354 0.64136 0.65569 0.66743 0.68564 0.71220 0.77199 0.90903 0.93354 0.94837 0.96810 0.97472 0.97762 0.99311 0.99719 1.00264 1.00635 1.02513 1.03809 1.04520 1.05326 1.06965 1.07995 1.08680 1.10066 1.11384 1.11720 1.13130 1.18387 1.19125 1.20046 1.21424 1.24561 1.25119 1.26713 1.27641 1.31094 1.32216 1.32705 1.33490 1.34698 1.35739 1.36299 1.37284 1.37711 1.38384 1.38864 1.40380 1.40945 1.41803 1.43458 1.44711 1.45578 1.46863 1.47936 1.49186 1.50205 1.51258 1.52892 1.53672 1.56439 1.58608 1.59054 1.61738 1.63098 1.65197 1.65268 1.68142 1.68460 1.71499 1.73680 1.74809 1.77688 1.82941 1.85699 1.88783 1.95480 1.99994 2.01500 2.02136 2.02888 2.05236 2.07377 2.09707 2.14214 2.19159 2.21477 2.25692 2.26447 2.29608 2.30317 2.34642 2.37349 2.38041 2.43192 2.45559 2.50955 2.57606 2.60065 2.61066 2.62128 2.68538 2.69883 2.71172 2.73447 2.73929 2.77560 2.79035 2.81885 2.83483 2.86299 3.07857 3.09044 3.09943 3.10726 3.11283 3.12543 3.14567 3.15021 3.15840 3.16313 3.17274 3.20097 3.21147 3.28344 3.28693 3.29216 3.30239 3.31592 3.33150 3.36525 3.51348 3.54429 3.66621 3.68247 3.70633 3.71140 3.74193 3.78323 3.80253 3.80850 3.82071 3.83696 3.84625 3.86393 3.86934 3.88256 3.89854 3.90630 3.91956 3.92305 3.92807 3.93710 3.96247 3.96746 4.09464 4.22294 4.23959 4.36314 4.64449 4.65825 4.94862 4.97930 5.00433 5.02230 5.03507 5.10008 5.16882 5.31076 5.36827 5.38934 5.39206 5.40976 5.44976 5.55489 5.63982 5.65417 5.65947 5.67624 5.69445 5.75693 5.76602 6.31898 6.32724 6.35165 6.40245 6.41431 6.44603 6.49952 6.61663 6.65264 14.54949 49.87246 49.88211 49.89103 49.90399 49.92335 49.94183 49.96782 66.82806 66.85159 66.85790 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 -0.751650 0.548141 0.524634 0.456445 -0.669796 0.292952 -0.840117 0.535787 0.371869 0.339484 -0.747950 0.324283 -0.692321 0.323207 0.341891 -0.749501 0.329653 0.431942 -0.724395 0.398830 0.317926 1.000807 -0.449180 -0.445205 -0.467736 -0.00000 -4.1687 4.5028 0.6836 6.1741 -76.8897 -72.4480 -65.9863 -10.3404 -14.3358 16.2872 -5.1150 -0.6734 5.7884 -10.3404 -14.3358 16.2872 -33.3397 53.2231 -3.1780 -8.9854 -34.3800 36.3957 -26.2560 -7.2272 24.2889 0.3040 -1781.6172 -1252.8362 -351.8472 -103.1815 -230.5657 -46.8707 127.9831 -21.6386 37.9165 -511.7370 -364.0362 -226.3159 38.2729 -39.3086 -8.9235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF88 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0741012 RMSD=9.319e-10 Dipole=1.5096747,0.6406317,1.7919181 Quadrupole=16.1482614,-9.2587686,-6.8894929,-4.5198273,10.6223427,-2.3891466 PG=C01 [X(B1F3H14O7)] 0 0.3816750737 1.8549507835 0.829727388 0 0.8374574647 1.4519588842 1.6591497856 0 1.0933821601 2.0123542869 0.1053449165 0 1.0422436695 -0.0007061105 3.0876558922 0 1.2127893288 0.3662226713 -2.7548908672 0 1.0722390884 -0.3440361973 -2.1081848219 0 -1.339368133 0.171056917 -0.1164491924 0 -0.2902772695 1.1814978884 0.4758944629 0 0.3098931106 0.7316615859 -2.8804760886 0 -2.2111220986 0.2833567977 0.2835916446 0 1.4756078299 0.8725542361 2.9160229143 0 2.4052452727 0.6730953491 2.7448286288 0 0.1528625497 -1.4574123248 3.3384235571 0 0.7462902788 -2.2058754362 3.480836963 0 -0.3016870409 -1.6509255385 2.4993670202 0 2.1016195028 2.2554629464 -1.0205517786 0 2.9952224914 2.0353814629 -0.7268855908 0 1.8657660241 1.5750658772 -1.7016535341 0 -1.3905533337 1.3507419314 -2.675482668 0 -1.4717572398 0.9605503544 -1.7810141149 0 -2.0043490249 0.8441213734 -3.2218442033 0 -0.9713682511 -1.2311031118 -0.2547368181 0 -1.2033314856 -1.9483595753 0.960266218 0 -1.6991398152 -1.867601904 -1.2813908677 0 0.4142955869 -1.2911176466 -0.5570764554 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:.3817,1.855,.8297;.8375,1.452,1.6591;1.0934,2.0124,.1053;1.0422,-.0007,3.0877;1.2128,.3662,-2.7549;1.0722,-.344,-2.1082;-1.3394,.1711,-.1164;-.2903,1.1815,.4759;.3099,.7317,-2.8805;-2.2111,.2834,.2836;1.4756,.8726,2.916;2.4052,.6731,2.7448;.1529,-1.4574,3.3384;.7463,-2.2059,3.4808;-.3017,-1.6509,2.4994;2.1016,2.2555,-1.0206;2.9952,2.0354,-.7269;1.8658,1.5751,-1.7017;-1.3906,1.3507,-2.6755;-1.4718,.9606,-1.781;-2.0043,.8441,-3.2218;-.9714,-1.2311,-.2547;-1.2033,-1.9484,.9603;-1.6991,-1.8676,-1.2814;.4143,-1.2911,-.5571; 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/ CONF88 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 51 796.5382475082 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) -0.0251111206 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.028631 0.000000 1.027635 1.671481 0.000000 2.996340 2.047633 3.598501 0.000000 3.969452 4.561080 3.302265 5.856541 0.000000 3.734133 4.180135 3.233069 5.207258 0.970799 0.000000 2.587033 3.087399 3.059059 3.995981 3.675999 3.169887 0.000000 1.015016 1.656813 1.655942 3.161410 3.655387 3.295629 1.572404 0.000000 3.877182 4.626592 3.342029 6.057334 0.982109 1.527983 3.267137 3.439154 0.000000 3.080709 3.542828 3.733759 4.304400 4.578473 4.110314 0.965712 2.129151 4.070359 0.000000 2.552336 1.524033 3.056984 0.989872 5.699536 5.185119 4.196674 3.027874 5.914232 4.568241 0.000000 3.026422 2.059924 3.237510 1.558625 5.635871 5.134511 4.739312 3.559828 6.003164 5.245992 0.966083 0.000000 4.161449 3.428275 4.834941 1.725073 6.448067 5.634750 4.100587 3.918455 6.594802 4.236826 2.712346 3.156683 0.000000 4.863295 4.087372 5.413675 2.259414 6.761480 5.899987 4.789598 4.645261 7.020390 5.016467 3.213666 3.403280 0.965730 0.000000 3.942822 3.410500 4.593167 2.208044 5.828358 4.982486 3.352446 3.480976 5.915527 3.506715 3.114535 3.576144 0.973693 1.539321 0.000000 2.557763 3.069939 1.530780 4.805200 2.714255 2.999994 4.123414 3.018927 2.998595 4.918306 4.219117 4.095628 6.048451 6.480969 5.781486 0.000000 3.047332 3.269480 2.076086 4.744524 3.174266 3.356707 4.757837 3.601431 3.680847 5.585399 4.114873 3.775804 6.066742 6.383642 5.904844 0.966024 0.000000 2.947669 3.516756 2.013217 5.108692 1.731181 2.116106 3.841484 3.089520 2.126428 4.714947 4.687076 4.569003 6.126364 6.512062 5.723063 0.991195 1.561325 0.000000 3.959990 4.874763 3.786908 6.399897 2.784417 3.042934 2.818320 3.342219 1.821209 3.250964 6.301466 6.651847 6.814318 7.424008 6.080683 3.968953 4.847761 3.406212 0.000000 3.324325 4.172371 3.353294 5.563107 2.916925 2.877656 1.847053 2.557020 2.106059 2.295179 5.545887 5.966325 5.890210 6.529400 5.148838 3.876096 4.713847 3.394553 0.979243 0.000000 4.809378 5.680619 4.693708 7.057284 3.285789 3.480998 3.246335 4.089638 2.341985 3.556022 7.055801 7.421250 7.279267 7.860943 6.469666 4.867910 5.713111 4.221735 0.965360 1.540520 0.000000 3.539847 3.759473 3.861718 4.091467 3.684123 2.898015 1.456228 2.611197 3.519742 2.029871 4.524023 4.901518 3.771725 4.225523 2.865277 4.710188 5.160105 4.244701 3.563937 2.717215 3.765280 0.000000 4.122433 4.026838 4.657579 3.655373 4.999732 4.143364 2.381123 3.296103 4.921754 2.540490 4.354223 4.804010 2.781353 3.196970 1.808386 5.702496 6.028642 5.377704 4.913023 4.006049 5.092114 1.429859 0.000000 4.758572 5.108874 4.977477 5.485349 3.954808 3.268850 2.375427 3.790772 3.653691 2.708859 5.933444 6.285822 4.994082 5.364082 4.036577 5.613686 6.130073 4.973644 3.520860 2.880932 3.348426 1.410248 2.297254 0.000000 3.438319 3.551787 3.436988 3.917085 2.866140 1.932819 2.325391 2.770790 3.082324 3.174667 4.227325 4.327192 3.907803 4.153522 3.159737 3.954757 4.213741 3.410547 3.837258 3.182016 4.184504 1.419533 2.313226 2.307287 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:-.3046,1.758,-1.0921;-1.249,1.9077,-.7129;.3753,2.2252,-.4795;-3.0513,1.2279,-.0184;2.6106,.6295,1.3542;1.7977,.1281,1.5284;.2412,-.7708,-1.0826;-.1111,.7616,-1.0824;2.9086,.2724,.4893;-.0382,-1.203,-1.8997;-2.6668,2.1224,-.1966;-2.6356,2.5682,.6599;-3.6457,-.3812,.1645;-4.0472,-.5058,1.034;-2.8666,-.9652,.1595;1.4396,2.885,.4011;1.0246,3.3697,1.1264;1.9085,2.1194,.8211;3.0289,-.3764,-1.2082;2.0688,-.5642,-1.2516;3.4502,-1.245,-1.2105;-.0661,-1.5677,.0969;-1.4153,-2.0399,.0643;.784,-2.6871,.2121;.0948,-.7387,1.238; 0.7178836 0.5728550 0.3861401 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= 1.90D-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 -860.074101176356 -860.074101176 1 8.572732271990e+02 -3.632246697409e+03 1.118374799864e+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 7.7800 159.36 0.0516 0.000 50 52 0.64663 50 53 0.24595 -859.788192211 2 Singlet-A 7.8161 158.63 0.0547 0.000 51 52 0.66693 51 53 0.11701 51 54 0.14602 3 Singlet-A 7.9025 156.89 0.0252 0.000 48 52 0.59568 49 52 0.34349 4 Singlet-A 7.9455 156.04 0.0477 0.000 48 52 -0.33258 49 52 0.54823 49 53 -0.25759 5 Singlet-A 8.1958 151.28 0.1054 0.000 46 52 0.22843 46 53 -0.14135 47 52 0.61321 47 53 -0.11925 47 54 0.12359 6 Singlet-A 8.2583 150.13 0.0127 0.000 46 52 0.61569 46 54 0.12281 47 52 -0.23673 47 54 -0.11105 7 Singlet-A 8.5549 144.93 0.0144 0.000 50 52 -0.26248 50 53 0.63558 50 56 -0.11278 8 Singlet-A 8.6238 143.77 0.0067 0.000 51 52 -0.14769 51 53 0.67051 51 54 0.10439 9 Singlet-A 8.7060 142.41 0.0204 0.000 48 52 -0.11358 48 53 -0.14263 49 52 0.26219 49 53 0.60444 10 Singlet-A 8.7367 141.91 0.0293 0.000 48 53 0.18083 51 52 -0.13840 51 53 -0.12562 51 54 0.61982 51 55 0.12936 11 Singlet-A 8.7595 141.54 0.0123 0.000 48 53 0.63125 49 53 0.16299 51 54 -0.18739 12 Singlet-A 8.8345 140.34 0.0105 0.000 45 52 0.13055 48 54 -0.12047 50 54 0.64955 50 55 0.12388 13 Singlet-A 8.8680 139.81 0.0056 0.000 45 52 -0.14932 48 54 0.53897 48 55 0.19729 49 54 0.26086 50 54 0.19811 14 Singlet-A 8.8866 139.52 0.0434 0.000 45 52 0.62171 46 53 -0.12592 48 54 0.21657 15 Singlet-A 8.9623 138.34 0.0189 0.000 45 52 0.19997 46 52 0.14634 46 53 0.27126 47 52 0.16784 47 53 0.35826 47 54 -0.15205 48 54 -0.11910 49 54 0.34583 16 Singlet-A 8.9966 137.81 0.0062 0.000 45 52 -0.10037 47 54 -0.13484 48 54 0.11408 48 55 -0.12403 49 54 -0.13620 51 54 -0.11238 51 55 0.59813 17 Singlet-A 9.0208 137.44 0.0077 0.000 44 52 0.28456 46 53 -0.17997 47 53 -0.32445 48 54 -0.11448 49 54 0.43135 50 55 0.12525 51 55 0.15828 18 Singlet-A 9.0348 137.23 0.0025 0.000 44 52 0.25583 47 53 0.12620 47 54 -0.14695 48 54 0.21676 48 55 -0.27757 49 54 -0.12474 49 55 -0.10905 50 55 0.41309 51 55 -0.16996 19 Singlet-A 9.0456 137.07 0.0092 0.000 44 52 0.53635 48 55 0.30196 49 54 -0.19618 49 55 0.14103 50 55 -0.14514 20 Singlet-A 9.0557 136.91 0.0019 0.000 46 53 0.13921 46 54 -0.11789 47 54 0.19571 48 55 0.29620 49 55 0.12573 50 55 0.50032 51 55 0.14360 PT3259.700S Tue Apr 25 09:50:10 2023 -24.64782 -24.64689 -24.63859 -19.17440 -19.13638 -19.13569 -19.13348 -19.13227 -19.12613 -19.12206 -6.85817 -1.19955 -1.15826 -1.15236 -1.07875 -1.02983 -1.02585 -1.02190 -1.01478 -1.01067 -1.00273 -0.58118 -0.57630 -0.57475 -0.54829 -0.54338 -0.54072 -0.53500 -0.53094 -0.52030 -0.50106 -0.49731 -0.44367 -0.43163 -0.42889 -0.41603 -0.41345 -0.40977 -0.40860 -0.40210 -0.39761 -0.38746 -0.38224 -0.37040 -0.36554 -0.33934 -0.33721 -0.33042 -0.32961 -0.32362 -0.32254 -0.00662 0.01723 0.02421 0.03129 0.06133 0.06780 0.07793 0.09711 0.10313 0.10754 0.12149 0.12927 0.13232 0.13691 0.14683 0.15015 0.15704 0.16013 0.16603 0.17567 0.18013 0.18180 0.18439 0.19621 0.20486 0.21296 0.21674 0.22556 0.22917 0.23126 0.24153 0.24775 0.25173 0.25470 0.26431 0.26980 0.27718 0.27927 0.28468 0.28596 0.29468 0.30053 0.30354 0.30552 0.31543 0.32488 0.32598 0.33609 0.33848 0.35237 0.36540 0.37419 0.39016 0.39271 0.42272 0.43984 0.44832 0.46204 0.47400 0.47879 0.49964 0.50886 0.51505 0.52537 0.54024 0.54415 0.55070 0.55536 0.58060 0.58712 0.59335 0.60081 0.61560 0.62354 0.64136 0.65569 0.66743 0.68564 0.71220 0.77199 0.90903 0.93354 0.94837 0.96810 0.97472 0.97762 0.99311 0.99719 1.00264 1.00635 1.02513 1.03809 1.04520 1.05326 1.06965 1.07995 1.08680 1.10066 1.11384 1.11720 1.13130 1.18387 1.19125 1.20046 1.21424 1.24561 1.25119 1.26713 1.27641 1.31094 1.32216 1.32705 1.33490 1.34698 1.35739 1.36299 1.37284 1.37711 1.38384 1.38864 1.40380 1.40945 1.41803 1.43458 1.44711 1.45578 1.46863 1.47936 1.49186 1.50205 1.51258 1.52892 1.53672 1.56439 1.58608 1.59054 1.61738 1.63098 1.65197 1.65268 1.68142 1.68460 1.71499 1.73680 1.74809 1.77688 1.82941 1.85699 1.88783 1.95480 1.99994 2.01500 2.02136 2.02888 2.05236 2.07377 2.09707 2.14214 2.19159 2.21477 2.25692 2.26447 2.29608 2.30317 2.34642 2.37349 2.38041 2.43192 2.45559 2.50955 2.57606 2.60065 2.61066 2.62128 2.68538 2.69883 2.71172 2.73447 2.73929 2.77560 2.79035 2.81885 2.83483 2.86299 3.07857 3.09044 3.09943 3.10726 3.11283 3.12543 3.14567 3.15021 3.15840 3.16313 3.17274 3.20097 3.21147 3.28344 3.28693 3.29216 3.30239 3.31592 3.33150 3.36525 3.51348 3.54429 3.66621 3.68247 3.70633 3.71140 3.74193 3.78323 3.80253 3.80850 3.82071 3.83696 3.84625 3.86393 3.86934 3.88256 3.89854 3.90630 3.91956 3.92305 3.92807 3.93710 3.96247 3.96746 4.09464 4.22294 4.23959 4.36314 4.64449 4.65825 4.94862 4.97930 5.00433 5.02230 5.03507 5.10008 5.16882 5.31076 5.36827 5.38934 5.39206 5.40976 5.44976 5.55489 5.63982 5.65417 5.65947 5.67624 5.69445 5.75693 5.76602 6.31898 6.32724 6.35165 6.40245 6.41431 6.44603 6.49952 6.61663 6.65264 14.54949 49.87246 49.88211 49.89103 49.90399 49.92335 49.94183 49.96782 66.82806 66.85159 66.85790 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 -0.751650 0.548141 0.524634 0.456445 -0.669796 0.292952 -0.840117 0.535787 0.371869 0.339484 -0.747950 0.324283 -0.692321 0.323207 0.341891 -0.749501 0.329653 0.431942 -0.724395 0.398830 0.317926 1.000807 -0.449180 -0.445205 -0.467736 -0.00000 -4.1687 4.5028 0.6836 6.1741 -76.8897 -72.4480 -65.9863 -10.3404 -14.3358 16.2872 -5.1150 -0.6734 5.7884 -10.3404 -14.3358 16.2872 -33.3397 53.2231 -3.1780 -8.9854 -34.3800 36.3957 -26.2560 -7.2272 24.2889 0.3040 -1781.6172 -1252.8362 -351.8472 -103.1815 -230.5657 -46.8707 127.9831 -21.6386 37.9165 -511.7370 -364.0362 -226.3159 38.2729 -39.3086 -8.9235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF88 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0741012 RMSD=9.319e-10 PG=C01 [X(B1F3H14O7)] 0 0.3816750737 1.8549507835 0.829727388 0 0.8374574647 1.4519588842 1.6591497856 0 1.0933821601 2.0123542869 0.1053449165 0 1.0422436695 -0.0007061105 3.0876558922 0 1.2127893288 0.3662226713 -2.7548908672 0 1.0722390884 -0.3440361973 -2.1081848219 0 -1.339368133 0.171056917 -0.1164491924 0 -0.2902772695 1.1814978884 0.4758944629 0 0.3098931106 0.7316615859 -2.8804760886 0 -2.2111220986 0.2833567977 0.2835916446 0 1.4756078299 0.8725542361 2.9160229143 0 2.4052452727 0.6730953491 2.7448286288 0 0.1528625497 -1.4574123248 3.3384235571 0 0.7462902788 -2.2058754362 3.480836963 0 -0.3016870409 -1.6509255385 2.4993670202 0 2.1016195028 2.2554629464 -1.0205517786 0 2.9952224914 2.0353814629 -0.7268855908 0 1.8657660241 1.5750658772 -1.7016535341 0 -1.3905533337 1.3507419314 -2.675482668 0 -1.4717572398 0.9605503544 -1.7810141149 0 -2.0043490249 0.8441213734 -3.2218442033 0 -0.9713682511 -1.2311031118 -0.2547368181 0 -1.2033314856 -1.9483595753 0.960266218 0 -1.6991398152 -1.867601904 -1.2813908677 0 0.4142955869 -1.2911176466 -0.5570764554 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:.3817,1.855,.8297;.8375,1.452,1.6591;1.0934,2.0124,.1053;1.0422,-.0007,3.0877;1.2128,.3662,-2.7549;1.0722,-.344,-2.1082;-1.3394,.1711,-.1164;-.2903,1.1815,.4759;.3099,.7317,-2.8805;-2.2111,.2834,.2836;1.4756,.8726,2.916;2.4052,.6731,2.7448;.1529,-1.4574,3.3384;.7463,-2.2059,3.4808;-.3017,-1.6509,2.4994;2.1016,2.2555,-1.0206;2.9952,2.0354,-.7269;1.8658,1.5751,-1.7017;-1.3906,1.3507,-2.6755;-1.4718,.9606,-1.781;-2.0043,.8441,-3.2218;-.9714,-1.2311,-.2547;-1.2033,-1.9484,.9603;-1.6991,-1.8676,-1.2814;.4143,-1.2911,-.5571; 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/ CONF88 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 51 796.5382475082 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) -0.0251111206 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.028631 0.000000 1.027635 1.671481 0.000000 2.996340 2.047633 3.598501 0.000000 3.969452 4.561080 3.302265 5.856541 0.000000 3.734133 4.180135 3.233069 5.207258 0.970799 0.000000 2.587033 3.087399 3.059059 3.995981 3.675999 3.169887 0.000000 1.015016 1.656813 1.655942 3.161410 3.655387 3.295629 1.572404 0.000000 3.877182 4.626592 3.342029 6.057334 0.982109 1.527983 3.267137 3.439154 0.000000 3.080709 3.542828 3.733759 4.304400 4.578473 4.110314 0.965712 2.129151 4.070359 0.000000 2.552336 1.524033 3.056984 0.989872 5.699536 5.185119 4.196674 3.027874 5.914232 4.568241 0.000000 3.026422 2.059924 3.237510 1.558625 5.635871 5.134511 4.739312 3.559828 6.003164 5.245992 0.966083 0.000000 4.161449 3.428275 4.834941 1.725073 6.448067 5.634750 4.100587 3.918455 6.594802 4.236826 2.712346 3.156683 0.000000 4.863295 4.087372 5.413675 2.259414 6.761480 5.899987 4.789598 4.645261 7.020390 5.016467 3.213666 3.403280 0.965730 0.000000 3.942822 3.410500 4.593167 2.208044 5.828358 4.982486 3.352446 3.480976 5.915527 3.506715 3.114535 3.576144 0.973693 1.539321 0.000000 2.557763 3.069939 1.530780 4.805200 2.714255 2.999994 4.123414 3.018927 2.998595 4.918306 4.219117 4.095628 6.048451 6.480969 5.781486 0.000000 3.047332 3.269480 2.076086 4.744524 3.174266 3.356707 4.757837 3.601431 3.680847 5.585399 4.114873 3.775804 6.066742 6.383642 5.904844 0.966024 0.000000 2.947669 3.516756 2.013217 5.108692 1.731181 2.116106 3.841484 3.089520 2.126428 4.714947 4.687076 4.569003 6.126364 6.512062 5.723063 0.991195 1.561325 0.000000 3.959990 4.874763 3.786908 6.399897 2.784417 3.042934 2.818320 3.342219 1.821209 3.250964 6.301466 6.651847 6.814318 7.424008 6.080683 3.968953 4.847761 3.406212 0.000000 3.324325 4.172371 3.353294 5.563107 2.916925 2.877656 1.847053 2.557020 2.106059 2.295179 5.545887 5.966325 5.890210 6.529400 5.148838 3.876096 4.713847 3.394553 0.979243 0.000000 4.809378 5.680619 4.693708 7.057284 3.285789 3.480998 3.246335 4.089638 2.341985 3.556022 7.055801 7.421250 7.279267 7.860943 6.469666 4.867910 5.713111 4.221735 0.965360 1.540520 0.000000 3.539847 3.759473 3.861718 4.091467 3.684123 2.898015 1.456228 2.611197 3.519742 2.029871 4.524023 4.901518 3.771725 4.225523 2.865277 4.710188 5.160105 4.244701 3.563937 2.717215 3.765280 0.000000 4.122433 4.026838 4.657579 3.655373 4.999732 4.143364 2.381123 3.296103 4.921754 2.540490 4.354223 4.804010 2.781353 3.196970 1.808386 5.702496 6.028642 5.377704 4.913023 4.006049 5.092114 1.429859 0.000000 4.758572 5.108874 4.977477 5.485349 3.954808 3.268850 2.375427 3.790772 3.653691 2.708859 5.933444 6.285822 4.994082 5.364082 4.036577 5.613686 6.130073 4.973644 3.520860 2.880932 3.348426 1.410248 2.297254 0.000000 3.438319 3.551787 3.436988 3.917085 2.866140 1.932819 2.325391 2.770790 3.082324 3.174667 4.227325 4.327192 3.907803 4.153522 3.159737 3.954757 4.213741 3.410547 3.837258 3.182016 4.184504 1.419533 2.313226 2.307287 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:-.3046,1.758,-1.0921;-1.249,1.9077,-.7129;.3753,2.2252,-.4795;-3.0513,1.2279,-.0184;2.6106,.6295,1.3542;1.7977,.1281,1.5284;.2412,-.7708,-1.0826;-.1111,.7616,-1.0824;2.9086,.2724,.4893;-.0382,-1.203,-1.8997;-2.6668,2.1224,-.1966;-2.6356,2.5682,.6599;-3.6457,-.3812,.1645;-4.0472,-.5058,1.034;-2.8666,-.9652,.1595;1.4396,2.885,.4011;1.0246,3.3697,1.1264;1.9085,2.1194,.8211;3.0289,-.3764,-1.2082;2.0688,-.5642,-1.2516;3.4502,-1.245,-1.2105;-.0661,-1.5677,.0969;-1.4153,-2.0399,.0643;.784,-2.6871,.2121;.0948,-.7387,1.238; 0.7178836 0.5728550 0.3861401 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= 4.98D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.079503530716 -860.114616570336 -0.035113039620 -860.114775874317 -0.000159303981 -860.114928895010 -0.000153020693 -860.114937534868 -0.000008639858 -860.114938428070 -0.000000893202 -860.114938453685 -0.000000025615 -860.114938464285 -0.000000010600 -860.114938464284 0.000000000001 -860.114938464329 -0.000000000045 -860.114938464 10 8.571564475505e+02 -3.632538257889e+03 1.118742302705e+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. PT1496.400S Tue Apr 25 09:53:18 2023 -24.64602 -24.64494 -24.63672 -19.17382 -19.13615 -19.13539 -19.13319 -19.13031 -19.12590 -19.12176 -6.84797 -1.19583 -1.15534 -1.14933 -1.07773 -1.02873 -1.02466 -1.02012 -1.01357 -1.00889 -1.00139 -0.57851 -0.57473 -0.57341 -0.54630 -0.54215 -0.53947 -0.53368 -0.52921 -0.51806 -0.49826 -0.49444 -0.44260 -0.43100 -0.42825 -0.41537 -0.41261 -0.40957 -0.40866 -0.40184 -0.39742 -0.38673 -0.38171 -0.36959 -0.36453 -0.33946 -0.33729 -0.33010 -0.32953 -0.32380 -0.32266 -0.00713 0.01651 0.02339 0.03053 0.05944 0.06585 0.07526 0.09541 0.10016 0.10514 0.12006 0.12800 0.12859 0.13414 0.14470 0.14756 0.15369 0.15788 0.16307 0.17281 0.17518 0.17967 0.18082 0.19146 0.20227 0.20905 0.21348 0.22047 0.22416 0.22639 0.23543 0.23674 0.24642 0.24822 0.25375 0.26273 0.26444 0.27323 0.27616 0.27928 0.28993 0.29113 0.29291 0.29687 0.29991 0.31043 0.31329 0.32720 0.32974 0.34247 0.35717 0.36599 0.38042 0.38968 0.40541 0.41725 0.42322 0.43318 0.44109 0.44651 0.45673 0.46389 0.48205 0.48809 0.49559 0.50095 0.51044 0.51717 0.52227 0.53447 0.55426 0.55496 0.56453 0.56830 0.58176 0.58551 0.59603 0.60720 0.61253 0.61524 0.63599 0.64777 0.64832 0.65767 0.66069 0.67287 0.67897 0.69670 0.70304 0.72459 0.73076 0.73534 0.74417 0.76756 0.78322 0.78506 0.80639 0.81482 0.82744 0.83147 0.84254 0.86444 0.87189 0.87853 0.87877 0.90074 0.90469 0.91323 0.93128 0.93711 0.94138 0.94429 0.95575 0.96908 0.97502 0.98020 0.98401 1.00483 1.00839 1.01272 1.02106 1.03384 1.04119 1.04711 1.05764 1.07403 1.08137 1.08354 1.08914 1.09765 1.11378 1.11719 1.12436 1.12961 1.14176 1.15047 1.15343 1.17076 1.17858 1.19481 1.19674 1.20319 1.20728 1.23032 1.23507 1.24295 1.25702 1.26393 1.27548 1.28598 1.30053 1.31582 1.32131 1.32708 1.33094 1.33848 1.34228 1.35194 1.35553 1.36412 1.37930 1.39159 1.39599 1.39973 1.41789 1.42984 1.43586 1.45953 1.46901 1.47325 1.47872 1.50008 1.51014 1.52103 1.53012 1.53758 1.55744 1.55935 1.57788 1.58372 1.60209 1.60628 1.62889 1.62953 1.64533 1.65389 1.66844 1.68420 1.69784 1.70735 1.72434 1.73236 1.73901 1.75684 1.78778 1.79874 1.81306 1.82994 1.85407 1.88267 1.90175 1.91437 1.96246 1.97096 1.99270 2.00340 2.02380 2.04546 2.07437 2.13319 2.18375 2.20981 2.22241 2.23128 2.25177 2.26529 2.29259 2.31130 2.32719 2.36091 2.37878 2.41971 2.53681 2.56709 2.61125 2.66230 2.69332 2.71059 2.73947 2.74611 2.76193 2.76722 2.79510 2.79948 2.82123 2.83539 2.83972 2.87336 2.87593 2.92339 2.93936 2.95541 3.04481 3.07216 3.11642 3.13277 3.13768 3.17450 3.18961 3.20395 3.21842 3.23364 3.25049 3.27867 3.30260 3.31406 3.32158 3.32753 3.34943 3.36018 3.37479 3.38783 3.40331 3.42877 3.43902 3.45255 3.46771 3.47306 3.48245 3.48560 3.49351 3.51438 3.54033 3.55993 3.56928 3.59298 3.59841 3.62884 3.65493 3.73145 3.81140 3.81757 3.83259 3.85228 3.92866 3.94981 3.99516 4.01662 4.02331 4.02917 4.03740 4.06277 4.08303 4.10472 4.12185 4.13157 4.16851 4.17576 4.19188 4.20845 4.23181 4.28404 4.29321 4.32546 4.33022 4.33696 4.35841 4.42751 4.47177 4.62018 4.63143 4.63679 4.64744 4.66222 4.66821 4.67702 4.68674 4.69696 4.70630 4.72285 4.73847 4.74170 4.75320 4.76532 4.79962 4.83204 4.84566 4.85662 4.86620 4.89873 4.90786 4.90914 4.92910 4.94922 4.97019 4.97843 5.02239 5.02486 5.03243 5.04745 5.06168 5.06899 5.07861 5.09701 5.10402 5.12663 5.14965 5.15501 5.16911 5.17964 5.19517 5.20411 5.24541 5.25691 5.26889 5.27834 5.28932 5.29670 5.31364 5.33046 5.33797 5.34572 5.38613 5.38920 5.40231 5.41385 5.42929 5.43617 5.45279 5.47011 5.47850 5.48646 5.50675 5.53971 5.55084 5.56159 5.57048 5.59011 5.59627 5.60477 5.61306 5.61877 5.64124 5.65821 5.68565 5.70140 5.70874 5.71645 5.75883 5.78182 5.81172 5.83505 5.84331 5.86213 5.89733 5.94584 5.95730 5.96383 6.10296 6.40068 6.46689 6.49580 6.52294 6.54082 6.58663 6.65255 6.65582 6.65669 6.66261 6.67051 6.71369 6.73335 6.74355 6.76778 6.78867 6.80182 6.86686 6.88097 6.92588 6.93612 6.94707 6.95583 6.98768 6.99444 7.00574 7.01661 7.02677 7.04165 7.04639 7.07450 7.10297 7.11599 7.14737 7.15171 7.23602 7.34975 7.36640 7.38435 7.43976 7.45463 7.65841 8.05418 8.06839 14.36391 14.37873 14.38489 14.38944 14.39564 14.39764 14.40537 14.40624 14.41069 14.41213 14.41800 14.42914 14.43197 14.43983 14.45011 14.45810 14.47454 14.48163 14.50652 14.54292 14.60451 14.66102 14.66878 14.67041 14.67743 14.68271 14.69890 14.85449 14.88436 14.99167 15.03802 15.04086 15.07253 15.07980 15.09071 16.01149 19.34452 19.35348 19.35852 19.37163 19.38636 19.38670 19.40338 19.41613 19.44297 19.46512 19.52492 19.56300 19.59290 19.62974 19.65095 49.99966 50.02163 50.02729 50.02942 50.05304 50.06128 50.17392 66.99242 67.06196 67.07958 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 -0.958636 0.652570 0.631021 0.521745 -0.764510 0.320651 -1.060476 0.697485 0.421376 0.309602 -0.807621 0.290762 -0.770148 0.300814 0.440296 -0.828490 0.297614 0.520395 -0.772630 0.478274 0.286400 1.279253 -0.495111 -0.534149 -0.456486 -0.00000 -4.0822 4.7689 0.4849 6.2962 -75.3790 -71.6028 -65.4631 -9.8946 -13.7145 15.6735 -4.5640 -0.7878 5.3519 -9.8946 -13.7145 15.6735 -32.5974 54.8843 -3.0546 -8.8838 -31.5898 34.5791 -25.5455 -6.3865 22.9748 0.4389 -1753.4528 -1241.1933 -349.5687 -99.8689 -222.2479 -45.3471 123.3892 -19.7021 36.3847 -507.0550 -359.5403 -225.2684 36.3380 -37.9386 -8.1718 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF88water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1149385 RMSD=2.384e-09 Dipole=1.5187893,0.7752565,1.7967511 Quadrupole=15.3945966,-9.0090824,-6.3855142,-4.30938,10.1924943,-2.4070193 PG=C01 [X(B1F3H14O7)] 0 0.3816750737 1.8549507835 0.829727388 0 0.8374574647 1.4519588842 1.6591497856 0 1.0933821601 2.0123542869 0.1053449165 0 1.0422436695 -0.0007061105 3.0876558922 0 1.2127893288 0.3662226713 -2.7548908672 0 1.0722390884 -0.3440361973 -2.1081848219 0 -1.339368133 0.171056917 -0.1164491924 0 -0.2902772695 1.1814978884 0.4758944629 0 0.3098931106 0.7316615859 -2.8804760886 0 -2.2111220986 0.2833567977 0.2835916446 0 1.4756078299 0.8725542361 2.9160229143 0 2.4052452727 0.6730953491 2.7448286288 0 0.1528625497 -1.4574123248 3.3384235571 0 0.7462902788 -2.2058754362 3.480836963 0 -0.3016870409 -1.6509255385 2.4993670202 0 2.1016195028 2.2554629464 -1.0205517786 0 2.9952224914 2.0353814629 -0.7268855908 0 1.8657660241 1.5750658772 -1.7016535341 0 -1.3905533337 1.3507419314 -2.675482668 0 -1.4717572398 0.9605503544 -1.7810141149 0 -2.0043490249 0.8441213734 -3.2218442033 0 -0.9713682511 -1.2311031118 -0.2547368181 0 -1.2033314856 -1.9483595753 0.960266218 0 -1.6991398152 -1.867601904 -1.2813908677 0 0.4142955869 -1.2911176466 -0.5570764554