Gaussian 16 GINC-CIBELES2-250 LAMSABHI Optimization 8h2O-BF3/ CONF6 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7439,-1.826,.5975;-.0861,-1.4248,-.4468;.1719,-2.8906,1.2763;2.0021,-2.1528,.1134;.9139,-.6965,1.5837;.0384,-.4649,2.0921;1.2849,.1724,1.1766;-1.0185,2.464,.2813;-2.2486,-.6804,-1.5229;1.7866,1.4214,.5143;2.412,1.9162,1.0553;-1.2415,-.1463,2.7486;-1.7173,-.9801,2.8361;1.0181,2.0357,.323;-1.7314,.3655,2.0573;-.2641,2.9175,-.1428;-.3235,2.6289,-1.074;-2.5466,.2287,-1.6288;-1.7922,.6826,-2.0584;-2.3472,1.3185,.816;-3.1893,1.7375,1.0227;-2.4749,.8717,-.0592;2.0908,.5645,-2.1794;2.0031,-.3911,-2.1059;2.1551,.8691,-1.257;-.3766,1.609,-2.6187;-.3802,2.0512,-3.4731;.5066,1.1797,-2.5368; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084064/Gau-13457.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084064/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF6/ #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 8h2O-BF3/ CONF6 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 5 5 6 7 8 8 9 10 10 10 12 12 14 15 16 17 18 18 19 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 20 18 11 14 25 13 15 16 20 17 26 19 22 26 21 22 24 25 28 27 28 1.393 1.3862 1.3872 1.509 1.0386 1.0288 1.4733 1.5001 0.977 1.834 0.9625 0.9637 1.0022 1.8916 0.964 0.9898 1.6243 1.6818 0.9767 1.8517 0.9797 1.6977 1.7822 0.963 0.9909 0.9624 0.9735 1.7367 0.9621 0.9854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 6 7 7 7 11 11 14 6 6 13 8 8 14 16 9 9 19 8 8 8 15 15 21 24 24 25 10 17 17 17 19 19 27 1 1 1 1 1 1 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 20 20 20 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 25 14 25 25 13 15 15 14 17 17 26 19 22 22 15 21 22 21 22 22 25 28 28 23 19 27 28 27 28 28 110.0262 110.2829 109.9682 111.3612 107.5393 107.5897 113.0671 114.4734 108.02 113.3651 109.7681 103.6198 106.8603 123.3116 98.6076 106.3904 103.3305 105.4481 103.4779 103.279 99.2673 163.6978 104.327 104.0591 101.3846 107.6837 115.1098 96.7489 114.0982 116.3339 105.8502 104.1444 106.5205 98.3015 164.9482 92.6839 119.1989 98.3374 121.001 117.3464 106.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 16 10 12 18 18 23 5 5 16 10 12 18 18 23 6 7 8 14 15 19 22 28 6 7 8 14 15 19 22 28 12 10 20 16 20 26 20 26 12 10 20 16 20 26 20 26 8 9 1 2 1 1 1 2 8 9 1 2 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.083 170.747 174.5452 175.4928 176.7765 179.2301 179.3883 177.3687 181.0825 188.866 184.4321 187.3086 187.2741 173.1488 171.282 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 11 11 25 25 6 6 6 13 13 13 14 14 14 17 17 17 7 11 14 8 14 16 16 16 9 9 9 19 19 19 9 9 9 22 22 22 24 28 24 24 24 25 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 10 10 10 16 16 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 17 17 26 26 26 20 20 20 20 20 20 26 26 26 26 26 26 25 25 26 26 26 26 26 26 6 7 6 7 6 7 11 14 25 11 14 25 13 15 13 15 8 17 8 17 8 17 8 21 22 8 21 22 15 21 22 15 21 22 23 23 23 26 26 19 27 28 8 15 21 8 15 21 17 27 28 17 27 28 10 10 17 19 27 17 19 27 67.3301 -56.9515 -52.4686 -176.7501 -172.5305 63.1879 -142.2518 97.8846 -6.0439 91.8622 -28.0013 -131.9298 33.3112 -76.9771 160.0317 49.7434 8.2998 -97.1144 -117.063 137.5228 114.4895 9.0753 -45.9782 -174.386 59.4894 -157.0692 74.523 -51.6017 22.9533 154.2983 -95.9035 123.6379 -105.0171 4.7812 68.6971 -160.9482 -44.1729 -60.1215 46.2073 59.4135 -172.4984 -58.7283 113.6342 2.1265 -128.9879 6.0913 -105.4164 123.4692 -115.8412 118.5947 -16.4909 -9.3216 -134.8857 90.0288 -81.9315 27.527 119.6784 25.0689 -118.0609 12.888 -81.7215 135.1487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 947.4042693120 28 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= 360 RedAO= T EigKep= 1.45D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 34 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00176 0.00289 0.00370 0.00409 0.00522 0.00667 0.00726 0.00873 0.01179 0.01313 0.01413 0.01582 0.01894 0.02164 0.02370 0.02828 0.03087 0.03447 0.03551 0.03873 0.04052 0.04306 0.04514 0.04751 0.05161 0.05305 0.05545 0.05632 0.05757 0.05945 0.06203 0.06254 0.06403 0.06858 0.06943 0.07231 0.07318 0.07655 0.07788 0.08039 0.08531 0.08742 0.09042 0.09244 0.09637 0.10046 0.10772 0.11759 0.11981 0.12540 0.12789 0.13873 0.16043 0.21781 0.25111 0.25923 0.28141 0.36699 0.40176 0.42382 0.43591 0.45431 0.47073 0.47579 0.47821 0.48688 0.48792 0.49955 0.51041 0.51986 0.53688 0.54662 0.54726 0.54897 0.55070 0.56037 0.56622 -1.36537739e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.67382 2.63802 2.64863 2.83059 1.94707 1.92630 2.85909 2.93083 1.84922 3.49411 1.83368 1.82503 1.88121 3.46269 1.82562 1.86928 3.20843 3.25648 1.84969 3.48744 1.85407 3.27610 3.40751 1.82416 1.87152 1.82947 1.84954 3.34939 1.82337 1.86337 1.90710 1.91869 1.92188 1.94032 1.88861 1.88699 2.01486 2.05529 1.89391 1.98418 1.92431 1.69298 1.87158 2.18111 1.79280 1.91542 1.84205 1.84734 1.83435 1.81817 1.69806 2.89005 1.82525 1.75453 1.81118 1.88962 2.10073 1.62120 2.06289 1.86240 1.85802 1.79685 1.92206 1.67128 2.85899 1.52800 2.23016 1.81060 2.12569 1.86045 1.86049 3.09053 3.15982 2.94991 3.02087 3.02205 3.06038 3.00213 3.04830 3.16909 3.09068 3.25847 3.26377 3.26458 3.24550 3.01124 2.95474 0.74847 -1.52696 -1.33493 2.67282 2.84498 0.56955 -2.38580 1.80948 -0.05330 1.56561 -0.52230 -2.38508 0.51289 -1.47324 2.85241 0.86628 0.26873 -1.57781 -1.94779 2.48885 2.01298 0.16644 -0.84374 2.97215 0.85766 -2.86063 0.95527 -1.15923 0.33826 2.84204 -1.53333 2.06656 -1.71284 0.19498 0.84473 3.03397 -1.12158 -1.31353 0.56531 1.09494 -2.93073 -0.76364 1.72864 -0.16196 -2.41956 -0.13535 -2.02595 1.99964 -1.70628 2.24632 0.09115 0.09630 -2.23429 1.89373 -1.05103 0.90744 1.89871 0.34316 -2.00475 0.07547 -1.48008 2.45520 0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 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 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -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 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00013 -0.00001 -0.00003 0.00010 0.00012 -0.00002 0.00014 -0.00000 -0.00001 0.00005 0.00068 0.00000 -0.00001 -0.00058 0.00010 -0.00001 0.00020 -0.00004 -0.00049 0.00069 -0.00001 0.00003 0.00001 -0.00004 -0.00020 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 -0.00006 0.00006 0.00004 0.00020 0.00015 -0.00007 -0.00010 0.00020 0.00010 0.00009 -0.00010 -0.00017 -0.00022 -0.00001 -0.00002 0.00005 -0.00000 0.00021 0.00013 0.00004 0.00078 -0.00004 -0.00034 -0.00008 0.00039 0.00038 -0.00045 0.00006 -0.00004 0.00058 -0.00014 -0.00031 0.00005 -0.00006 -0.00016 0.00010 0.00009 -0.00003 -0.00004 -0.00014 0.00007 -0.00033 0.00007 0.00009 0.00002 -0.00023 0.00013 -0.00003 0.00029 0.00018 -0.00018 0.00013 -0.00012 -0.00005 -0.00040 -0.00068 -0.00042 -0.00069 -0.00040 -0.00068 0.00057 0.00037 0.00048 0.00027 0.00007 0.00018 -0.00032 -0.00021 0.00003 0.00014 0.00034 0.00032 0.00018 0.00016 0.00035 0.00033 -0.00009 0.00002 0.00010 0.00017 0.00028 0.00037 -0.00027 -0.00014 0.00012 -0.00006 0.00007 0.00033 -0.00265 -0.00276 -0.00286 0.00024 0.00036 -0.00047 -0.00031 -0.00058 -0.00018 0.00011 -0.00011 -0.00042 -0.00012 -0.00035 -0.00041 -0.00041 -0.00058 0.00042 0.00043 0.00025 0.00208 0.00264 -0.00041 -0.00041 -0.00057 -0.00037 -0.00036 -0.00052 0.00001 -0.00001 -0.00007 0.00004 -0.00006 -0.00005 0.00023 0.00011 -0.00002 0.00016 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00013 -0.00009 -0.00001 0.00012 0.00000 -0.00009 -0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00008 0.00000 -0.00001 0.00002 0.00002 -0.00005 0.00003 -0.00003 0.00000 -0.00008 0.00005 0.00004 0.00013 -0.00014 0.00005 -0.00007 0.00009 -0.00010 0.00010 -0.00021 -0.00003 -0.00005 0.00003 -0.00015 -0.00006 0.00001 -0.00011 0.00004 -0.00005 -0.00003 0.00009 0.00004 -0.00007 0.00002 0.00003 0.00003 -0.00004 -0.00004 -0.00004 -0.00001 0.00006 0.00011 -0.00007 -0.00005 0.00002 -0.00004 0.00006 0.00026 0.00024 -0.00008 0.00018 0.00008 0.00004 0.00003 0.00002 -0.00017 0.00006 -0.00016 -0.00022 -0.00001 0.00013 0.00009 0.00015 0.00012 0.00013 0.00010 -0.00022 -0.00012 0.00001 -0.00019 -0.00009 0.00004 0.00004 0.00013 0.00011 0.00020 -0.00018 -0.00019 -0.00012 -0.00013 -0.00012 -0.00013 -0.00014 -0.00002 -0.00004 -0.00021 -0.00009 -0.00012 0.00022 0.00018 0.00026 0.00006 0.00002 0.00011 -0.00017 0.00011 -0.00001 0.00026 0.00017 -0.00015 -0.00005 -0.00007 -0.00003 0.00003 -0.00008 -0.00003 0.00003 -0.00008 -0.00002 -0.00007 0.00005 -0.00012 -0.00016 -0.00005 0.00018 0.00020 -0.00009 -0.00006 -0.00012 -0.00012 -0.00009 -0.00014 0.00001 -0.00001 -0.00001 -0.00009 -0.00008 -0.00008 0.00033 0.00023 -0.00004 0.00031 -0.00001 -0.00001 0.00005 0.00065 -0.00000 0.00000 -0.00045 0.00001 -0.00002 0.00032 -0.00004 -0.00059 0.00064 -0.00001 0.00003 0.00001 -0.00004 -0.00012 0.00000 -0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00003 0.00004 0.00012 0.00020 -0.00003 0.00003 0.00006 0.00015 0.00002 -0.00001 -0.00026 -0.00011 -0.00022 -0.00006 0.00000 0.00002 0.00006 0.00007 0.00005 0.00067 0.00000 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1.87156 1.82948 1.84950 3.34927 1.82337 1.86336 1.90710 1.91869 1.92183 1.94029 1.88864 1.88703 2.01498 2.05549 1.89388 1.98421 1.92436 1.69313 1.87160 2.18111 1.79254 1.91531 1.84183 1.84728 1.83435 1.81820 1.69812 2.89012 1.82531 1.75521 1.81119 1.88922 2.10063 1.62168 2.06331 1.86188 1.85810 1.79684 1.92266 1.67109 2.85864 1.52801 2.23009 1.81050 2.12590 1.86047 1.86042 3.09051 3.15963 2.95004 3.02081 3.02236 3.06039 3.00233 3.04814 3.16926 3.09067 3.25877 3.26378 3.26446 3.24546 3.01090 2.95469 0.74820 -1.52755 -1.33520 2.67224 2.84471 0.56897 -2.38545 1.80973 -0.05282 1.56569 -0.52232 -2.38486 0.51261 -1.47332 2.85255 0.86662 0.26889 -1.57768 -1.94773 2.48888 2.01321 0.16663 -0.84397 2.97216 0.85772 -2.86067 0.95546 -1.15898 0.33820 2.84208 -1.53294 2.06656 -1.71274 0.19542 0.84191 3.03132 -1.12445 -1.31303 0.56584 1.09432 -2.93109 -0.76429 1.72843 -0.16182 -2.41975 -0.13579 -2.02604 1.99921 -1.70672 2.24584 0.09062 0.09660 -2.23402 1.89394 -1.04877 0.91029 1.89820 0.34269 -2.00544 0.07499 -1.48053 2.45453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.001004 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.554341e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 5 5 6 7 8 8 9 10 10 10 12 12 14 15 16 17 18 18 19 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 20 18 11 14 25 13 15 16 20 17 26 19 22 26 21 22 24 25 28 27 28 1.4149 1.396 1.4016 1.4979 1.0303 1.0194 1.513 1.5509 0.9786 1.849 0.9703 0.9658 0.9955 1.8324 0.9661 0.9892 1.6978 1.7233 0.9788 1.8455 0.9811 1.7336 1.8032 0.9653 0.9904 0.9681 0.9787 1.7724 0.9649 0.9861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 6 7 7 7 11 11 14 6 6 13 8 8 14 16 9 9 19 8 8 8 15 15 21 24 24 25 10 17 17 17 19 19 27 1 1 1 1 1 1 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 20 20 20 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 25 14 25 25 13 15 15 14 17 17 26 19 22 22 15 21 22 21 22 22 25 28 28 23 19 27 28 27 28 28 109.2686 109.9329 110.1157 111.172 108.2092 108.1167 115.443 117.7593 108.5129 113.6849 110.2546 97.0003 107.2337 124.9686 102.7199 109.7457 105.5419 105.8446 105.1005 104.1736 97.2917 165.5877 104.5794 100.5273 103.773 108.2671 120.3632 92.8881 118.1947 106.7079 106.4566 102.9517 110.1257 95.7573 163.8079 87.5482 127.7786 103.7396 121.7928 106.5959 106.5985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 16 10 12 18 18 23 5 5 16 10 12 18 18 6 7 8 14 15 19 22 28 6 7 8 14 15 19 22 12 10 20 16 20 26 20 26 12 10 20 16 20 26 20 8 9 1 2 1 1 1 2 8 9 1 2 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.0743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.0441 169.0173 173.0831 173.1505 175.3466 172.0093 174.6545 181.5753 177.083 186.6965 187.0 187.0465 185.9535 172.5314 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 11 11 25 25 6 6 6 13 13 13 14 14 14 17 17 17 7 11 14 8 14 16 16 16 9 9 9 19 19 19 9 9 9 22 22 22 24 28 24 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 10 10 10 16 16 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 17 17 26 26 26 20 20 20 20 20 20 26 26 26 26 26 26 25 25 26 26 26 26 26 6 7 6 7 6 7 11 14 25 11 14 25 13 15 13 15 8 17 8 17 8 17 8 21 22 8 21 22 15 21 22 15 21 22 23 23 23 26 26 19 27 28 8 15 21 8 15 21 17 27 28 17 27 28 10 10 17 19 27 17 19 42.8841 -87.4886 -76.4859 153.1414 163.0055 32.6328 -136.6961 103.6757 -3.0539 89.7029 -29.9253 -136.6549 29.3863 -84.4105 163.4311 49.6342 15.3973 -90.4019 -111.6002 142.6006 115.3355 9.5363 -48.3428 170.2918 49.1403 -163.9018 54.7328 -66.4187 19.3807 162.8371 -87.8533 118.4054 -98.1382 11.1714 48.3996 173.8336 -64.2619 -75.26 32.3898 62.7357 -167.9186 -43.7534 99.0439 -9.2797 -138.6306 -7.7548 -116.0784 114.5707 -97.7628 128.7046 5.2228 5.5173 -128.0152 108.5029 -60.2198 51.9925 108.7878 19.6615 -114.8639 4.3241 -84.8022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0298708188 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7439,-1.826,.5975;-.0861,-1.4248,-.4468;.1719,-2.8906,1.2763;2.0021,-2.1528,.1134;.9139,-.6965,1.5837;.0384,-.4649,2.0921;1.2849,.1724,1.1766;-1.0185,2.464,.2813;-2.2486,-.6804,-1.5229;1.7865,1.4214,.5143;2.412,1.9162,1.0553;-1.2415,-.1463,2.7486;-1.7173,-.9801,2.8361;1.0181,2.0357,.323;-1.7314,.3655,2.0573;-.2641,2.9175,-.1428;-.3235,2.6289,-1.074;-2.5466,.2287,-1.6288;-1.7922,.6826,-2.0584;-2.3472,1.3185,.816;-3.1893,1.7375,1.0227;-2.4749,.8717,-.0592;2.0908,.5644,-2.1794;2.0031,-.3911,-2.1059;2.1551,.8691,-1.257;-.3766,1.609,-2.6186;-.3802,2.0512,-3.4731;.5066,1.1797,-2.5368; 0.000000 1.392969 0.000000 1.386161 2.276898 0.000000 1.387204 2.281317 2.290542 0.000000 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4.356539 5.994820 5.559607 4.174830 4.065322 3.416934 0.977045 4.334501 2.621989 3.098232 4.324597 5.116306 1.624333 3.675063 0.000000 4.876373 4.108756 6.019473 5.448224 4.433125 4.441475 3.699518 1.532007 3.854690 2.903937 3.539034 4.812114 5.500547 2.025706 4.112193 0.976743 0.000000 4.472783 3.191487 5.055684 5.422014 4.811602 4.583513 4.749148 3.313716 0.962508 4.979145 5.885577 4.583189 4.699403 4.447759 3.777712 3.827290 3.318275 0.000000 4.447370 3.154300 5.267474 5.210931 4.742375 4.679197 4.493834 3.040802 1.533939 4.469002 5.375140 4.908967 5.169803 3.924287 4.128430 3.316545 2.629425 0.979720 0.000000 4.414826 3.772691 4.926917 5.608991 3.909601 3.240446 3.825729 1.834044 3.078242 4.146064 4.802559 2.665213 3.124301 3.476085 1.681828 2.795639 3.063411 2.684098 2.995760 0.000000 5.324360 4.667893 5.725448 6.550714 4.803677 4.051189 4.742515 2.406219 3.634678 5.011695 5.604172 3.212654 3.583329 4.275593 2.253513 3.362674 3.661036 3.117668 3.543697 0.962950 0.000000 4.250839 3.336287 4.790006 5.405702 4.079548 3.568123 4.019039 2.184653 2.145367 4.334877 5.120036 3.231317 3.519368 3.701679 2.299765 3.013321 2.957352 1.697725 2.121031 0.990886 1.558955 0.000000 3.903776 3.420185 5.249919 3.556447 4.139497 4.849465 3.473579 4.396699 4.561940 2.842996 3.520456 5.991187 6.484008 3.094699 5.709495 3.902548 3.363426 4.682079 3.886696 5.407126 6.285573 5.043357 0.000000 3.309504 2.861060 4.586967 2.833538 3.859031 4.635539 3.407046 4.793758 4.301251 3.193294 3.934950 5.844070 6.213814 3.571964 5.643664 4.465458 3.949427 4.616481 3.944553 5.512288 6.424899 5.082930 0.962360 0.000000 3.562897 3.307741 4.948379 3.321665 3.472900 4.180490 2.676771 3.870631 4.675937 1.891648 2.551342 5.349099 5.930314 2.269405 5.132560 3.360025 3.045301 4.759701 4.032151 4.976984 5.874814 4.782457 0.973484 1.526982 0.000000 4.837201 3.742386 5.976485 5.222448 4.963901 5.163771 4.385015 3.090773 3.153843 3.811734 4.622580 5.712843 6.185099 3.283372 5.024612 2.802607 1.851692 2.755798 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0.000000 1.401594 2.306225 2.307933 0.000000 1.497886 2.388194 2.345049 2.348142 0.000000 2.152059 2.590446 2.774257 3.264644 1.030348 0.000000 2.169111 2.919228 3.241776 2.522921 1.019352 1.663631 0.000000 4.904103 4.583976 6.092422 5.379612 4.038935 3.712086 3.481684 0.000000 3.059111 1.864072 4.128434 3.626101 3.449745 3.388597 3.557592 3.559712 0.000000 3.555231 4.126209 4.723396 3.467393 2.569434 3.035203 1.550929 3.085197 4.241104 0.000000 4.213880 4.948544 5.233064 4.109074 3.078213 3.507767 2.131068 3.645375 5.171828 0.965762 0.000000 3.485540 3.493568 3.893062 4.706411 2.542291 1.512963 2.996421 3.653447 3.830022 4.056609 4.449987 0.000000 3.635404 3.492107 3.772813 4.979577 3.026596 2.051824 3.683192 4.419232 3.970079 4.891565 5.329453 0.966078 0.000000 4.053581 4.327243 5.284356 4.128190 3.052886 3.245436 2.113146 2.169301 4.028410 0.995492 1.579041 3.953666 4.829467 0.000000 3.807391 3.518314 4.455664 4.938794 2.952848 2.017311 3.188974 2.895838 3.350268 4.004889 4.506031 0.989181 1.560005 3.677315 0.000000 5.119422 4.947905 6.387700 5.350945 4.251772 4.138318 3.499195 0.978567 3.995699 2.684381 3.188546 4.348340 5.171594 1.697829 3.707903 0.000000 5.032600 4.717659 6.375484 5.114661 4.430786 4.444553 3.694096 1.544262 3.581294 2.919292 3.593418 4.809674 5.547686 2.064596 4.139496 0.978816 0.000000 3.972857 2.829453 5.073937 4.474808 4.170778 4.010481 4.131136 3.229117 0.970340 4.550728 5.475150 4.223865 4.421611 4.135110 3.545904 3.699054 3.209267 0.000000 4.174220 3.234703 5.422359 4.401065 4.295845 4.298108 4.034760 2.982142 1.543850 4.143430 5.077496 4.696069 5.050677 3.687751 4.020140 3.206445 2.524382 0.981132 0.000000 4.670549 4.042331 5.615495 5.545811 3.994912 3.320066 3.897477 1.849002 3.010954 4.210938 4.838456 2.703917 3.172049 3.541581 1.723253 2.811688 3.104000 2.713109 3.061741 0.000000 5.547544 4.819448 6.418528 6.465498 4.910496 4.167492 4.852436 2.480934 3.665395 5.129059 5.716313 3.312766 3.633764 4.403239 2.339505 3.443588 3.735630 3.216200 3.635121 0.965305 0.000000 4.315250 3.465438 5.333660 5.107288 3.941483 3.424976 3.875043 2.141066 2.135828 4.253247 5.023365 3.120452 3.460708 3.647515 2.220749 2.966564 2.939810 1.733638 2.185869 0.990367 1.566619 0.000000 3.818201 4.044154 5.098334 2.925239 3.932285 4.679400 3.264288 4.519944 3.996333 2.785686 3.491587 5.900161 6.488773 3.120288 5.713221 4.021759 3.480731 4.319489 3.631531 5.523252 6.402821 5.049897 0.000000 3.089276 3.356645 4.302505 2.072491 3.511454 4.327939 3.066408 4.844285 3.643109 3.067049 3.819437 5.636169 6.113673 3.524064 5.544332 4.515965 4.011857 4.155447 3.639686 5.550096 6.449837 5.014454 0.968114 0.000000 3.605591 4.010051 4.894212 2.912412 3.361367 4.082346 2.540804 3.965484 4.041177 1.832375 2.513712 5.289384 5.968421 2.269777 5.148159 3.438544 3.109829 4.371960 3.744720 5.075517 5.986831 4.762041 0.978733 1.523122 0.000000 4.928086 4.398364 6.304693 4.709425 4.872238 5.111556 4.263026 3.150299 3.137212 3.738665 4.580088 5.739451 6.302103 3.260569 5.119060 2.804091 1.845475 2.779053 1.803175 4.129188 4.749505 3.522435 2.745188 3.209342 2.941997 0.000000 5.779486 5.198815 7.143774 5.453506 5.810067 6.070629 5.194590 3.931301 3.869197 4.587245 5.380443 6.679611 7.220592 4.111289 6.026143 3.529838 2.553137 3.417233 2.452698 4.919397 5.439577 4.285589 3.253123 3.778801 3.614357 0.964886 0.000000 4.437087 4.123709 5.817534 3.990733 4.465129 4.892791 3.818016 3.571848 3.259487 3.281096 4.123812 5.760038 6.337111 3.054781 5.287270 3.131542 2.289646 3.190919 2.288976 4.589877 5.331371 4.007032 1.772423 2.293371 2.108895 0.986051 1.564249 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0989,-.3295,-.2472;-1.4407,.1397,-1.4085;-3.4424,.0467,-.2953;-1.9662,-1.7216,-.1522;-1.4853,.2813,.9751;-1.2721,1.2871,.9078;-.6843,-.1922,1.3915;2.4373,1.224,.7819;.3131,.4391,-1.9646;.5472,-.8462,2.0703;.488,-.8779,3.0337;-.8825,2.7478,.8478;-1.4695,3.2175,.241;1.3748,-.3421,1.8421;.0123,2.7664,.4266;2.7592,.3972,1.1946;2.8851,-.2139,.4404;1.2331,.6749,-2.1635;1.761,-.0754,-1.8157;1.5932,2.5308,-.2175;2.0826,3.3058,-.5202;1.4947,1.9365,-1.0036;.6876,-2.9021,.1957;-.1605,-2.7349,-.2403;.6532,-2.3121,.9759;2.6603,-1.3873,-.9662;3.3363,-1.9116,-1.4124;1.9838,-2.0234,-.6346; 0.6281276 0.4729954 0.3836434 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.55D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 2.53408158e+00 1.35004779e+00 7.28104977e-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 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001210571 0.006750801 0.004447007 -0.006188488 0.003747461 -0.008083999 -0.003973179 -0.007468938 0.005989472 0.008976005 -0.001716244 -0.003758531 -0.000122034 0.000614068 0.001342532 0.002902244 -0.001525078 -0.002277190 -0.000874938 -0.003138954 0.000327595 -0.002284973 -0.001067339 0.001557296 0.001114649 -0.003689745 0.000548598 0.001130226 0.000655397 -0.002432351 0.001667474 0.000917665 0.001072012 -0.000532509 0.001193266 0.002457824 -0.001450146 -0.002160777 0.001077588 0.001001787 -0.000018711 0.000191638 -0.000763153 0.000970285 -0.001194919 0.000100217 0.002474997 0.000524765 -0.000218642 -0.000973258 -0.002726321 -0.002274146 0.000628391 -0.000075902 0.002311543 0.001586421 -0.001055475 0.001156810 0.000759032 0.000799255 -0.002227068 0.001353128 0.000766621 -0.000253793 0.000096980 -0.000527770 0.000734291 0.001549969 -0.002387200 -0.000160072 -0.003973006 0.000036480 -0.000136151 0.001054752 0.004387586 -0.002072647 0.000497953 0.001965405 -0.000355691 0.001254966 -0.002778446 0.001581814 -0.000373483 -0.000193567 0.008976005 0.002626488 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.561287506398 -936.561288315461 -0.000000809063 -936.561288300763 0.000000014698 -936.561288332713 -0.000000031950 -936.561288332799 -0.000000000086 -936.561288332861 -0.000000000062 -936.561288333 6 9.335194405545e+02 -4.113367068530e+03 1.296491973361e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT22701.200S Fri May 5 10:37:24 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.976016 -0.418081 -0.437203 -0.427968 -0.919320 0.571244 0.573245 0.378109 0.297132 -0.813705 0.350134 -0.760170 0.325074 0.463106 0.465869 -0.726250 0.369071 -0.658134 0.390724 -0.772825 0.343744 0.426292 -0.645809 0.302801 0.357796 -0.778041 0.348020 0.419128 -0.00000 -24.65427 -24.65419 -24.64793 -19.16733 -19.14102 -19.13748 -19.13244 -19.13074 -19.12427 -19.12089 -19.11913 -6.87307 -1.21021 -1.16757 -1.16347 -1.06749 -1.03237 -1.03051 -1.02111 -1.01708 -1.00897 -1.00589 -0.99780 -0.59902 -0.58563 -0.55231 -0.54918 -0.54713 -0.54129 -0.53923 -0.53155 -0.52454 -0.52244 -0.51102 -0.50296 -0.44983 -0.43867 -0.43181 -0.42415 -0.41658 -0.41542 -0.41007 -0.40269 -0.39881 -0.39528 -0.38796 -0.37601 -0.37544 -0.36682 -0.34186 -0.33782 -0.33102 -0.32928 -0.32501 -0.32309 -0.32113 -0.00423 0.02223 0.02498 0.03158 0.06002 0.06074 0.07147 0.08340 0.10020 0.10829 0.11362 0.12380 0.12877 0.13220 0.14145 0.14321 0.14579 0.16291 0.16592 0.17093 0.17940 0.18477 0.18854 0.19892 0.20318 0.20669 0.21166 0.21558 0.21879 0.22436 0.22860 0.23727 0.24064 0.24683 0.24897 0.25456 0.26394 0.26796 0.27130 0.27453 0.27889 0.28470 0.28602 0.29019 0.29482 0.29631 0.30177 0.30627 0.30857 0.31573 0.32419 0.33350 0.34485 0.35525 0.36559 0.38064 0.38746 0.40060 0.41244 0.43822 0.44050 0.45310 0.46377 0.47035 0.48219 0.49271 0.50932 0.51477 0.52985 0.53489 0.54000 0.55141 0.56267 0.56629 0.57636 0.58111 0.59551 0.60333 0.61380 0.62388 0.63797 0.65191 0.66602 0.66823 0.67279 0.69575 0.71396 0.77821 0.93070 0.94788 0.95253 0.96320 0.96950 0.98956 1.00344 1.00915 1.01552 1.02319 1.03079 1.04335 1.05385 1.05972 1.06343 1.07156 1.07712 1.08468 1.09979 1.10354 1.11603 1.13207 1.13699 1.14837 1.17091 1.17958 1.23899 1.25320 1.26656 1.27469 1.27910 1.29775 1.30806 1.31327 1.31893 1.32732 1.33706 1.34326 1.34884 1.35788 1.37407 1.38181 1.39324 1.40048 1.40494 1.41243 1.42103 1.43187 1.44441 1.45905 1.46446 1.47113 1.47908 1.49451 1.50593 1.51875 1.53242 1.54456 1.55193 1.57535 1.58938 1.60427 1.62008 1.63168 1.64206 1.67890 1.68751 1.70095 1.71886 1.72535 1.76453 1.77585 1.79063 1.81458 1.83494 1.84893 1.88184 1.96370 2.00599 2.02340 2.03627 2.04973 2.05745 2.08253 2.11689 2.12919 2.19330 2.23728 2.25686 2.27085 2.29166 2.31374 2.34016 2.35331 2.37538 2.38973 2.39740 2.41071 2.45346 2.47727 2.55415 2.57412 2.59524 2.62950 2.65351 2.69614 2.70685 2.72668 2.73712 2.74638 2.77942 2.80173 2.82222 2.84660 2.87336 2.91465 3.07830 3.08270 3.09409 3.10047 3.11386 3.12646 3.12878 3.14105 3.15007 3.16319 3.16648 3.18145 3.19158 3.20577 3.22388 3.26777 3.29457 3.30624 3.31155 3.32182 3.34055 3.35622 3.37066 3.46551 3.63421 3.67458 3.69110 3.70127 3.73159 3.74092 3.75794 3.77479 3.78390 3.79893 3.80194 3.80668 3.82689 3.83548 3.87929 3.88697 3.91712 3.92198 3.92913 3.93104 3.93657 3.94663 3.95928 3.96367 3.96926 4.08683 4.23787 4.24918 4.38678 4.64847 4.65371 4.99132 5.01280 5.02013 5.02668 5.04564 5.05687 5.06397 5.08995 5.37336 5.38561 5.41758 5.43982 5.45472 5.46416 5.49651 5.55101 5.63787 5.65419 5.66311 5.66902 5.68199 5.69838 5.74377 5.77735 6.30664 6.32108 6.32990 6.39041 6.41847 6.43847 6.44156 6.60300 6.65864 14.55023 49.87972 49.90203 49.91046 49.92152 49.93224 49.94253 49.94959 49.97115 66.82332 66.83712 66.84411 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.071885 -0.449448 -0.431224 -0.467617 -0.946098 0.579168 0.615547 0.374495 0.311556 -0.796815 0.353263 -0.744044 0.326272 0.437506 0.436629 -0.727949 0.366945 -0.705226 0.396989 -0.751582 0.349600 0.401172 -0.670181 0.316608 0.360749 -0.777162 0.361679 0.407283 -0.00000 2.54724513e+00 1.57388274e+00 7.71635821e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4745 4.0004 1.9613 7.8593 -90.5996 -66.7502 -75.2379 -5.7091 -8.3502 -3.2014 -13.0704 10.7790 2.2913 -5.7091 -8.3502 -3.2014 71.9949 93.1918 53.3839 19.3532 1.9456 -30.5069 -1.4794 -29.9093 -32.8376 8.4449 -1887.3052 -1152.9811 -620.1620 -90.5991 -152.5835 51.3143 -39.6776 27.9057 -20.0485 -365.0149 -418.7514 -318.8253 18.3725 -30.5527 -23.5582 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5612883 4.359E-9 1.628E-5 6.8239807,-12.9169805,6.0929998,3.5106398,-2.1849469,-0.7950136 C01 [X(B1F3H16O8)] -1.4055624 2.7152292 0.4614227 0.000017000 -0.000022014 -0.000015100 -0.000010539 0.000000178 0.000008306 -0.000009589 0.000007182 0.000002226 -0.000026590 -0.000011391 0.000021167 -0.000012694 0.000033761 -0.000000625 0.000025897 -0.000007751 -0.000032055 -0.000017543 -0.000022449 0.000022200 0.000026688 0.000014310 0.000002782 -0.000006187 0.000005371 -0.000005945 0.000030568 -0.000020655 0.000009641 -0.000002110 0.000002777 -0.000000956 -0.000020245 0.000008323 0.000034130 -0.000007261 0.000012339 0.000000754 -0.000001330 -0.000007519 -0.000011418 0.000010031 0.000006691 -0.000023397 -0.000032836 -0.000004214 0.000000026 0.000039800 0.000015000 -0.000001933 0.000000881 0.000015839 0.000017151 0.000001529 -0.000003966 0.000005138 -0.000011836 0.000008252 -0.000001226 0.000009719 0.000019413 -0.000006699 -0.000001547 -0.000020091 -0.000006188 -0.000008149 -0.000043462 0.000013818 0.000006584 -0.000011180 0.000006116 -0.000008477 0.000033710 -0.000024575 -0.000016900 -0.000015953 0.000001674 0.000022136 0.000001247 -0.000004130 0.000003000 0.000006252 -0.000010882 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6754,-1.9526,.4843;-.5617,-1.917,-.2016;.7369,-3.1091,1.2636;1.7327,-1.9045,-.4345;.7945,-.7684,1.3938;-.054,-.5347,1.9296;1.179,.092,1.0052;-1.1076,2.6106,.2634;-1.6069,-.6479,-1.0801;1.7386,1.44,.4806;2.3643,1.8612,1.0837;-1.2854,-.1076,2.698;-1.8419,-.8769,2.8764;.9961,2.0853,.3279;-1.8023,.4611,2.0753;-.3301,3.0254,-.1621;-.3686,2.7125,-1.0887;-2.1573,.07,-1.4311;-1.5331,.6376,-1.9319;-2.4549,1.4933,.8595;-3.351,1.8312,.9809;-2.4634,.9718,.0176;2.0904,.469,-2.1066;1.935,-.4669,-1.9136;2.1351,.8722,-1.2159;-.2882,1.7282,-2.6477;-.3559,2.0507,-3.5546;.5737,1.2539,-2.5811; Gaussian 16 GINC-CIBELES2-250 LAMSABHI Optimization 8h2O-BF3/ CONF6 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6754,-1.9526,.4843;-.5617,-1.917,-.2016;.7369,-3.1091,1.2636;1.7327,-1.9045,-.4345;.7945,-.7684,1.3938;-.054,-.5347,1.9296;1.179,.092,1.0052;-1.1076,2.6106,.2634;-1.6069,-.6479,-1.0801;1.7386,1.44,.4806;2.3643,1.8612,1.0837;-1.2853,-.1076,2.698;-1.8419,-.8769,2.8764;.9961,2.0853,.3279;-1.8023,.4611,2.0753;-.3301,3.0254,-.1621;-.3686,2.7125,-1.0887;-2.1573,.07,-1.4311;-1.5331,.6376,-1.9319;-2.4549,1.4933,.8595;-3.351,1.8312,.9809;-2.4634,.9718,.0176;2.0904,.469,-2.1066;1.935,-.4669,-1.9136;2.1351,.8722,-1.2159;-.2882,1.7282,-2.6477;-.3559,2.0507,-3.5546;.5737,1.2539,-2.5811; Optimization 8h2O-BF3/ CONF6 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF6/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 5 5 6 7 8 8 9 10 10 10 12 12 14 15 16 17 18 18 19 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 20 18 11 14 25 13 15 16 20 17 26 19 22 26 21 22 24 25 28 27 28 1.4149 1.396 1.4016 1.4979 1.0303 1.0194 1.513 1.5509 0.9786 1.849 0.9703 0.9658 0.9955 1.8324 0.9661 0.9892 1.6978 1.7233 0.9788 1.8455 0.9811 1.7336 1.8032 0.9653 0.9904 0.9681 0.9787 1.7724 0.9649 0.9861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 6 7 7 7 11 11 14 6 6 13 8 8 14 16 9 9 19 8 8 8 15 15 21 24 24 25 10 17 17 17 19 19 27 1 1 1 1 1 1 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 20 20 20 23 23 23 25 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 25 14 25 25 13 15 15 14 17 17 26 19 22 22 15 21 22 21 22 22 25 28 28 23 19 27 28 27 28 28 109.2686 109.9329 110.1157 111.172 108.2092 108.1167 115.443 117.7593 108.5129 113.6849 110.2546 97.0003 107.2337 124.9686 102.7199 109.7457 105.5419 105.8446 105.1005 104.1736 97.2917 165.5877 104.5794 100.5273 103.773 108.2671 120.3632 92.8881 118.1947 106.7079 106.4566 102.9517 110.1257 95.7573 163.8079 87.5482 127.7786 103.7396 121.7928 106.5959 106.5985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 16 10 12 18 18 23 5 5 16 10 12 18 18 23 6 7 8 14 15 19 22 28 6 7 8 14 15 19 22 28 12 10 20 16 20 26 20 26 12 10 20 16 20 26 20 26 8 9 1 2 1 1 1 2 8 9 1 2 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.0743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.0441 169.0173 173.0831 173.1505 175.3466 172.0093 174.6545 181.5753 177.083 186.6965 187.0 187.0465 185.9535 172.5314 169.2942 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 11 11 25 25 6 6 6 13 13 13 14 14 14 17 17 17 7 11 14 8 14 16 16 16 9 9 9 19 19 19 9 9 9 22 22 22 24 28 24 24 24 25 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 10 10 10 16 16 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 25 25 25 17 17 26 26 26 20 20 20 20 20 20 26 26 26 26 26 26 25 25 26 26 26 26 26 26 6 7 6 7 6 7 11 14 25 11 14 25 13 15 13 15 8 17 8 17 8 17 8 21 22 8 21 22 15 21 22 15 21 22 23 23 23 26 26 19 27 28 8 15 21 8 15 21 17 27 28 17 27 28 10 10 17 19 27 17 19 27 42.8841 -87.4886 -76.4859 153.1414 163.0055 32.6328 -136.6961 103.6757 -3.0539 89.7029 -29.9253 -136.6549 29.3863 -84.4105 163.4311 49.6342 15.3973 -90.4019 -111.6002 142.6006 115.3355 9.5363 -48.3428 170.2918 49.1403 -163.9018 54.7328 -66.4187 19.3807 162.8371 -87.8533 118.4054 -98.1382 11.1714 48.3996 173.8336 -64.2619 -75.26 32.3898 62.7357 -167.9186 -43.7534 99.0439 -9.2797 -138.6306 -7.7548 -116.0784 114.5707 -97.7628 128.7046 5.2228 5.5173 -128.0152 108.5029 -60.2198 51.9925 108.7878 19.6615 -114.8639 4.3241 -84.8022 140.6724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00034 0.00086 0.00118 0.00166 0.00187 0.00223 0.00281 0.00292 0.00383 0.00395 0.00482 0.00522 0.00603 0.00623 0.00720 0.00730 0.00848 0.00889 0.00911 0.00971 0.01040 0.01134 0.01143 0.01218 0.01281 0.01311 0.01415 0.01495 0.01593 0.01602 0.01763 0.01820 0.01863 0.01939 0.02044 0.02068 0.02130 0.02514 0.02589 0.02927 0.03042 0.03735 0.04333 0.04712 0.04896 0.05058 0.05259 0.05583 0.06101 0.06802 0.09376 0.09559 0.10462 0.13962 0.18557 0.20465 0.25430 0.27847 0.29587 0.33695 0.35018 0.37869 0.38829 0.39534 0.42852 0.43343 0.43640 0.44064 0.46570 0.47273 0.48896 0.50011 0.51491 0.52428 0.52523 0.52632 0.52802 Angle between quadratic step and forces= 77.01 degrees. 1 2 3 0.00115797 0.00000342 0.00000000 0.00000746 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.67382 2.63802 2.64863 2.83059 1.94707 1.92630 2.85909 2.93083 1.84922 3.49411 1.83368 1.82503 1.88121 3.46269 1.82562 1.86928 3.20843 3.25648 1.84969 3.48744 1.85407 3.27610 3.40751 1.82416 1.87152 1.82947 1.84954 3.34939 1.82337 1.86337 1.90710 1.91869 1.92188 1.94032 1.88861 1.88699 2.01486 2.05529 1.89391 1.98418 1.92431 1.69298 1.87158 2.18111 1.79280 1.91542 1.84205 1.84734 1.83435 1.81817 1.69806 2.89005 1.82525 1.75453 1.81118 1.88962 2.10073 1.62120 2.06289 1.86240 1.85802 1.79685 1.92206 1.67128 2.85899 1.52800 2.23016 1.81060 2.12569 1.86045 1.86049 3.09053 3.15982 2.94991 3.02087 3.02205 3.06038 3.00213 3.04830 3.16909 3.09068 3.25847 3.26377 3.26458 3.24550 3.01124 2.95474 0.74847 -1.52696 -1.33493 2.67282 2.84498 0.56955 -2.38580 1.80948 -0.05330 1.56561 -0.52230 -2.38508 0.51289 -1.47324 2.85241 0.86628 0.26873 -1.57781 -1.94779 2.48885 2.01298 0.16644 -0.84374 2.97215 0.85766 -2.86063 0.95527 -1.15923 0.33826 2.84204 -1.53333 2.06656 -1.71284 0.19498 0.84473 3.03397 -1.12158 -1.31353 0.56531 1.09494 -2.93073 -0.76364 1.72864 -0.16196 -2.41956 -0.13535 -2.02595 1.99964 -1.70628 2.24632 0.09115 0.09630 -2.23429 1.89373 -1.05103 0.90744 1.89871 0.34316 -2.00475 0.07547 -1.48008 2.45520 0.00000 -0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 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 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -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 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00007 -0.00010 0.00017 -0.00037 -0.00008 0.00135 0.00020 -0.00001 -0.00011 -0.00002 0.00000 0.00000 0.00110 -0.00001 0.00000 0.00023 -0.00017 0.00001 0.00050 -0.00005 -0.00089 0.00036 -0.00002 0.00006 0.00001 -0.00007 0.00030 0.00001 -0.00004 0.00006 0.00008 -0.00011 0.00001 -0.00003 -0.00002 0.00001 0.00032 0.00013 0.00028 -0.00085 0.00055 -0.00018 0.00123 -0.00133 -0.00001 -0.00053 -0.00010 0.00012 0.00004 -0.00046 0.00030 0.00009 0.00048 -0.00024 -0.00128 -0.00105 0.00112 0.00132 -0.00002 0.00012 0.00002 0.00141 -0.00043 -0.00099 0.00139 -0.00263 -0.00079 0.00273 -0.00066 -0.00014 0.00007 -0.00016 0.00103 0.00042 0.00049 -0.00025 0.00018 -0.00046 0.00013 -0.00004 0.00009 -0.00010 -0.00028 0.00044 -0.00059 -0.00028 -0.00045 -0.00101 -0.00045 -0.00101 -0.00043 -0.00099 -0.00019 0.00044 0.00192 -0.00057 0.00007 0.00154 -0.00004 0.00034 0.00061 0.00099 -0.00112 -0.00108 -0.00066 -0.00062 -0.00108 -0.00104 -0.00077 0.00116 0.00012 -0.00055 0.00137 0.00034 0.00119 0.00017 0.00089 0.00088 -0.00015 0.00058 -0.01069 -0.00898 -0.00966 0.00871 0.00870 -0.00877 -0.00516 -0.00840 -0.00133 -0.00019 -0.00214 -0.00148 -0.00034 -0.00228 0.00107 0.00198 0.00059 0.00145 0.00236 0.00096 0.00944 0.01080 -0.00195 -0.00305 -0.00599 -0.00192 -0.00302 -0.00597 -0.00005 -0.00007 -0.00010 0.00017 -0.00037 -0.00008 0.00135 0.00020 -0.00001 -0.00011 -0.00002 0.00000 0.00000 0.00110 -0.00001 0.00000 0.00023 -0.00017 0.00001 0.00050 -0.00005 -0.00089 0.00036 -0.00002 0.00006 0.00001 -0.00007 0.00030 0.00001 -0.00004 0.00006 0.00008 -0.00011 0.00001 -0.00003 -0.00002 0.00000 0.00032 0.00013 0.00028 -0.00085 0.00055 -0.00018 0.00123 -0.00134 -0.00001 -0.00054 -0.00010 0.00012 0.00004 -0.00046 0.00030 0.00009 0.00048 -0.00024 -0.00128 -0.00105 0.00112 0.00132 -0.00002 0.00012 0.00003 0.00141 -0.00044 -0.00099 0.00138 -0.00263 -0.00079 0.00273 -0.00067 -0.00014 0.00006 -0.00016 0.00103 0.00042 0.00049 -0.00025 0.00018 -0.00046 0.00012 -0.00004 0.00009 -0.00010 -0.00028 0.00044 -0.00059 -0.00028 -0.00045 -0.00101 -0.00045 -0.00101 -0.00043 -0.00099 -0.00019 0.00044 0.00192 -0.00057 0.00007 0.00154 -0.00004 0.00034 0.00061 0.00099 -0.00112 -0.00107 -0.00066 -0.00062 -0.00108 -0.00104 -0.00077 0.00116 0.00012 -0.00055 0.00137 0.00034 0.00119 0.00017 0.00089 0.00088 -0.00015 0.00058 -0.01069 -0.00897 -0.00966 0.00871 0.00870 -0.00877 -0.00516 -0.00840 -0.00133 -0.00019 -0.00214 -0.00148 -0.00034 -0.00228 0.00107 0.00198 0.00059 0.00145 0.00236 0.00096 0.00944 0.01080 -0.00195 -0.00305 -0.00599 -0.00192 -0.00302 -0.00597 2.67377 2.63796 2.64853 2.83076 1.94671 1.92621 2.86043 2.93103 1.84921 3.49400 1.83366 1.82503 1.88121 3.46378 1.82562 1.86928 3.20867 3.25631 1.84970 3.48794 1.85402 3.27521 3.40786 1.82415 1.87158 1.82948 1.84947 3.34969 1.82338 1.86333 1.90716 1.91877 1.92177 1.94033 1.88858 1.88697 2.01487 2.05561 1.89404 1.98446 1.92346 1.69353 1.87140 2.18234 1.79146 1.91541 1.84152 1.84724 1.83447 1.81821 1.69760 2.89035 1.82535 1.75501 1.81094 1.88833 2.09968 1.62232 2.06420 1.86239 1.85814 1.79687 1.92347 1.67084 2.85799 1.52939 2.22753 1.80981 2.12841 1.85978 1.86035 3.09059 3.15966 2.95093 3.02129 3.02254 3.06013 3.00230 3.04784 3.16921 3.09064 3.25856 3.26367 3.26430 3.24594 3.01065 2.95446 0.74802 -1.52797 -1.33538 2.67182 2.84455 0.56856 -2.38599 1.80993 -0.05138 1.56504 -0.52223 -2.38354 0.51285 -1.47290 2.85302 0.86727 0.26762 -1.57888 -1.94845 2.48823 2.01190 0.16540 -0.84451 2.97331 0.85778 -2.86118 0.95664 -1.15889 0.33945 2.84221 -1.53244 2.06744 -1.71299 0.19555 0.83405 3.02500 -1.13124 -1.30483 0.57401 1.08618 -2.93590 -0.77204 1.72731 -0.16215 -2.42170 -0.13683 -2.02629 1.99735 -1.70521 2.24830 0.09174 0.09774 -2.23193 1.89470 -1.04159 0.91824 1.89676 0.34011 -2.01075 0.07355 -1.48310 2.44923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.006568 0.001158 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.904519e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 946.8128667991 28 28 28 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) -0.0302094800 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.414927 0.000000 1.395981 2.292250 0.000000 1.401594 2.306225 2.307933 0.000000 1.497886 2.388194 2.345049 2.348142 0.000000 2.152059 2.590446 2.774257 3.264644 1.030348 0.000000 2.169111 2.919228 3.241776 2.522921 1.019352 1.663631 0.000000 4.904103 4.583976 6.092422 5.379612 4.038935 3.712086 3.481684 0.000000 3.059111 1.864072 4.128434 3.626101 3.449745 3.388597 3.557592 3.559712 0.000000 3.555231 4.126209 4.723396 3.467393 2.569434 3.035203 1.550929 3.085197 4.241104 0.000000 4.213880 4.948544 5.233064 4.109074 3.078213 3.507767 2.131068 3.645375 5.171828 0.965762 0.000000 3.485540 3.493568 3.893062 4.706411 2.542291 1.512963 2.996421 3.653447 3.830022 4.056609 4.449987 0.000000 3.635404 3.492107 3.772813 4.979577 3.026596 2.051824 3.683192 4.419232 3.970079 4.891565 5.329453 0.966078 0.000000 4.053581 4.327243 5.284356 4.128190 3.052886 3.245436 2.113146 2.169301 4.028410 0.995492 1.579041 3.953666 4.829467 0.000000 3.807391 3.518314 4.455664 4.938794 2.952848 2.017311 3.188974 2.895838 3.350268 4.004889 4.506031 0.989181 1.560005 3.677315 0.000000 5.119422 4.947905 6.387700 5.350945 4.251772 4.138318 3.499195 0.978567 3.995699 2.684381 3.188546 4.348340 5.171594 1.697829 3.707903 0.000000 5.032600 4.717659 6.375484 5.114661 4.430786 4.444553 3.694096 1.544262 3.581294 2.919292 3.593418 4.809674 5.547686 2.064596 4.139496 0.978816 0.000000 3.972857 2.829453 5.073937 4.474808 4.170778 4.010481 4.131136 3.229117 0.970340 4.550728 5.475150 4.223865 4.421611 4.135110 3.545904 3.699054 3.209267 0.000000 4.174220 3.234703 5.422359 4.401065 4.295845 4.298108 4.034760 2.982142 1.543850 4.143430 5.077496 4.696069 5.050677 3.687751 4.020140 3.206445 2.524382 0.981132 0.000000 4.670549 4.042331 5.615495 5.545811 3.994912 3.320066 3.897477 1.849002 3.010954 4.210938 4.838456 2.703917 3.172049 3.541581 1.723253 2.811688 3.104000 2.713109 3.061741 0.000000 5.547544 4.819448 6.418528 6.465498 4.910496 4.167492 4.852436 2.480934 3.665395 5.129059 5.716313 3.312766 3.633764 4.403239 2.339505 3.443588 3.735630 3.216200 3.635121 0.965305 0.000000 4.315250 3.465438 5.333660 5.107288 3.941483 3.424976 3.875043 2.141066 2.135828 4.253247 5.023365 3.120452 3.460708 3.647515 2.220749 2.966564 2.939810 1.733638 2.185869 0.990367 1.566619 0.000000 3.818201 4.044154 5.098334 2.925239 3.932285 4.679400 3.264288 4.519944 3.996333 2.785686 3.491587 5.900161 6.488773 3.120288 5.713221 4.021759 3.480731 4.319489 3.631531 5.523252 6.402821 5.049897 0.000000 3.089276 3.356645 4.302505 2.072491 3.511454 4.327939 3.066408 4.844285 3.643109 3.067049 3.819437 5.636169 6.113673 3.524064 5.544332 4.515965 4.011857 4.155447 3.639686 5.550096 6.449837 5.014454 0.968114 0.000000 3.605591 4.010051 4.894212 2.912412 3.361367 4.082346 2.540804 3.965484 4.041177 1.832375 2.513712 5.289384 5.968421 2.269777 5.148159 3.438544 3.109829 4.371960 3.744720 5.075517 5.986831 4.762041 0.978733 1.523122 0.000000 4.928086 4.398364 6.304693 4.709425 4.872238 5.111556 4.263026 3.150299 3.137212 3.738665 4.580088 5.739451 6.302103 3.260569 5.119060 2.804091 1.845475 2.779053 1.803175 4.129188 4.749505 3.522435 2.745188 3.209342 2.941997 0.000000 5.779486 5.198815 7.143774 5.453506 5.810067 6.070629 5.194590 3.931301 3.869197 4.587245 5.380443 6.679611 7.220592 4.111289 6.026143 3.529838 2.553137 3.417233 2.452698 4.919397 5.439577 4.285589 3.253123 3.778801 3.614357 0.964886 0.000000 4.437087 4.123709 5.817534 3.990733 4.465129 4.892791 3.818016 3.571848 3.259487 3.281096 4.123812 5.760038 6.337111 3.054781 5.287270 3.131542 2.289646 3.190919 2.288976 4.589877 5.331371 4.007032 1.772423 2.293371 2.108895 0.986051 1.564249 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0989,-.3295,-.2472;-1.4407,.1397,-1.4085;-3.4424,.0467,-.2953;-1.9662,-1.7216,-.1522;-1.4853,.2813,.9751;-1.2721,1.2871,.9078;-.6843,-.1922,1.3915;2.4373,1.224,.7819;.3131,.4391,-1.9646;.5472,-.8462,2.0703;.488,-.8779,3.0337;-.8825,2.7478,.8478;-1.4695,3.2175,.241;1.3748,-.3421,1.8421;.0123,2.7664,.4266;2.7592,.3972,1.1946;2.8851,-.2139,.4404;1.2331,.6749,-2.1635;1.761,-.0754,-1.8157;1.5932,2.5308,-.2175;2.0826,3.3058,-.5202;1.4947,1.9365,-1.0036;.6876,-2.9021,.1957;-.1605,-2.7349,-.2403;.6532,-2.3121,.9759;2.6603,-1.3873,-.9662;3.3363,-1.9116,-1.4124;1.9838,-2.0234,-.6346; 0.6281276 0.4729954 0.3836434 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= 360 RedAO= T EigKep= 1.55D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.561288332816 -936.561288333 1 9.335194500862e+02 -4.113367086220e+03 1.296491981518e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.00D+01 9.74D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.66D+00 1.18D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 5.23D-02 2.84D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.68D-04 1.39D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 3.07D-07 4.40D-05. 57 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 4.14D-10 1.60D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 3.83D-13 4.36D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 4.20D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 485 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.416 -0.243 108.483 -0.643 -0.376 100.336 101.041 -0.534 101.411 -0.733 -0.571 94.423 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7235.200S Fri May 5 10:52:30 2023 -24.65427 -24.65420 -24.64793 -19.16733 -19.14102 -19.13748 -19.13244 -19.13074 -19.12427 -19.12089 -19.11913 -6.87307 -1.21021 -1.16757 -1.16347 -1.06749 -1.03237 -1.03051 -1.02111 -1.01708 -1.00897 -1.00589 -0.99780 -0.59902 -0.58563 -0.55232 -0.54918 -0.54713 -0.54129 -0.53923 -0.53155 -0.52454 -0.52244 -0.51102 -0.50296 -0.44983 -0.43867 -0.43181 -0.42415 -0.41658 -0.41542 -0.41007 -0.40269 -0.39881 -0.39528 -0.38796 -0.37601 -0.37544 -0.36682 -0.34186 -0.33782 -0.33102 -0.32928 -0.32501 -0.32309 -0.32113 -0.00423 0.02223 0.02498 0.03158 0.06002 0.06074 0.07147 0.08340 0.10020 0.10829 0.11362 0.12380 0.12877 0.13220 0.14145 0.14321 0.14579 0.16291 0.16592 0.17093 0.17940 0.18477 0.18854 0.19892 0.20318 0.20669 0.21166 0.21558 0.21879 0.22436 0.22860 0.23727 0.24064 0.24683 0.24897 0.25456 0.26394 0.26796 0.27130 0.27453 0.27889 0.28470 0.28602 0.29019 0.29482 0.29631 0.30177 0.30627 0.30857 0.31573 0.32419 0.33350 0.34485 0.35525 0.36559 0.38064 0.38746 0.40060 0.41244 0.43822 0.44050 0.45310 0.46377 0.47035 0.48219 0.49271 0.50932 0.51477 0.52985 0.53489 0.54000 0.55141 0.56267 0.56629 0.57636 0.58111 0.59551 0.60333 0.61380 0.62388 0.63797 0.65191 0.66602 0.66823 0.67279 0.69575 0.71396 0.77821 0.93070 0.94788 0.95253 0.96320 0.96950 0.98956 1.00344 1.00915 1.01552 1.02319 1.03079 1.04335 1.05385 1.05972 1.06343 1.07156 1.07712 1.08468 1.09979 1.10354 1.11603 1.13207 1.13699 1.14837 1.17091 1.17958 1.23899 1.25320 1.26656 1.27469 1.27910 1.29775 1.30806 1.31327 1.31893 1.32732 1.33706 1.34326 1.34884 1.35788 1.37407 1.38181 1.39324 1.40048 1.40494 1.41243 1.42103 1.43187 1.44441 1.45905 1.46446 1.47113 1.47908 1.49451 1.50593 1.51875 1.53242 1.54456 1.55193 1.57535 1.58938 1.60427 1.62008 1.63168 1.64206 1.67890 1.68751 1.70095 1.71886 1.72535 1.76453 1.77585 1.79063 1.81458 1.83494 1.84893 1.88184 1.96370 2.00599 2.02340 2.03627 2.04973 2.05745 2.08253 2.11689 2.12919 2.19330 2.23728 2.25686 2.27085 2.29166 2.31374 2.34016 2.35331 2.37538 2.38973 2.39740 2.41071 2.45346 2.47727 2.55415 2.57412 2.59524 2.62950 2.65351 2.69614 2.70685 2.72668 2.73712 2.74638 2.77942 2.80173 2.82222 2.84660 2.87336 2.91465 3.07830 3.08270 3.09409 3.10047 3.11386 3.12646 3.12878 3.14105 3.15007 3.16319 3.16648 3.18145 3.19158 3.20577 3.22388 3.26777 3.29457 3.30624 3.31155 3.32182 3.34055 3.35622 3.37066 3.46551 3.63421 3.67458 3.69110 3.70127 3.73159 3.74092 3.75794 3.77479 3.78390 3.79893 3.80194 3.80668 3.82689 3.83548 3.87929 3.88697 3.91712 3.92198 3.92913 3.93104 3.93657 3.94663 3.95928 3.96367 3.96926 4.08683 4.23787 4.24918 4.38678 4.64847 4.65371 4.99132 5.01280 5.02013 5.02668 5.04564 5.05687 5.06397 5.08995 5.37336 5.38561 5.41758 5.43982 5.45472 5.46416 5.49651 5.55101 5.63787 5.65419 5.66311 5.66902 5.68199 5.69838 5.74377 5.77735 6.30664 6.32108 6.32990 6.39041 6.41847 6.43847 6.44156 6.60300 6.65864 14.55023 49.87972 49.90203 49.91046 49.92152 49.93224 49.94253 49.94959 49.97115 66.82332 66.83712 66.84411 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.071885 -0.449448 -0.431224 -0.467617 -0.946098 0.579168 0.615547 0.374495 0.311556 -0.796815 0.353263 -0.744045 0.326272 0.437506 0.436629 -0.727949 0.366945 -0.705226 0.396989 -0.751582 0.349600 0.401172 -0.670181 0.316608 0.360749 -0.777162 0.361679 0.407283 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 1.071885 -0.449448 -0.431224 -0.467617 0.248617 -0.006046 0.018857 0.013491 0.003320 -0.000810 0.007176 -0.008200 -0.00000 2.54724532e+00 1.57388298e+00 7.71635464e-01 1.07415983e+02 -2.42653225e-01 1.08482846e+02 -6.43019069e-01 -3.76214195e-01 1.00336066e+02 -0.0010 -0.0006 0.0004 5.8186 9.9412 12.7918 34.3944 42.2753 54.9367 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 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3195 42.0571 54.7181 58.0280 64.4643 78.9204 86.0836 94.5402 103.7731 123.3426 140.2439 167.1527 180.6830 197.0716 204.0952 208.2320 217.0076 236.6146 237.9335 250.9573 269.9176 279.9194 306.7927 331.2306 350.8249 364.9967 395.6672 407.5423 420.3754 431.6541 443.6987 483.2016 495.6933 499.9680 505.9786 509.0349 515.6191 552.0584 561.1483 645.6860 668.3192 699.8672 727.0332 742.5357 786.5195 807.6341 887.4762 909.7896 930.4670 989.6247 1020.1319 1030.0357 1121.0500 1261.4421 1595.9908 1602.5308 1606.8965 1631.7745 1639.5760 1648.1490 1654.0253 1728.6983 2514.7683 2751.9185 3181.3847 3261.1027 3333.7245 3361.5769 3478.4131 3524.0352 3542.5054 3551.6921 3722.1864 3780.9518 3818.8326 3823.3011 3827.9150 3834.4246 12.3927 6.7942 6.8933 6.5563 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5612883 1.475E-9 1.627E-5 0.2108434 0.2337292 -936.3275591 -936.326615 -936.4015319 6.8239841,-12.9169818,6.0929977,3.5106389,-2.1849455,-0.7950125 C01 [X(B1F3H16O8)] -1.4055629 2.7152293 0.4614226 2.3069366 -0.0048748 0.0412397 -0.0313693 2.4394743 0.056606 0.0148138 0.0398872 2.3222893 -1.193765 0.0636389 -0.3845923 0.0865603 -0.6906215 0.0379129 -0.3641449 0.0368825 -0.8252264 -0.5921124 0.0291778 -0.0244982 0.0401182 -1.1435581 0.3130607 -0.0269717 0.337683 -0.8011426 -0.9841252 -0.009651 0.3584346 -0.0220798 -0.6590429 0.0416895 0.389916 0.0455062 -0.9494864 -1.226441 -0.1139718 0.3404129 -0.10427 -1.5558504 -0.1999521 0.3367069 -0.201749 -1.1333714 1.2934034 -0.2980347 -0.5814364 -0.2735208 0.4018712 0.1501891 -0.5640638 0.1626835 0.7889797 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6754,-1.9526,.4843;-.5617,-1.917,-.2016;.7369,-3.1091,1.2636;1.7327,-1.9045,-.4345;.7945,-.7684,1.3938;-.054,-.5347,1.9296;1.179,.092,1.0052;-1.1076,2.6106,.2634;-1.6069,-.6479,-1.0801;1.7386,1.44,.4806;2.3643,1.8612,1.0837;-1.2853,-.1076,2.698;-1.8419,-.8769,2.8764;.9961,2.0853,.3279;-1.8023,.4611,2.0753;-.3301,3.0254,-.1621;-.3686,2.7125,-1.0887;-2.1573,.07,-1.4311;-1.5331,.6376,-1.9319;-2.4549,1.4933,.8595;-3.351,1.8312,.9809;-2.4634,.9718,.0176;2.0904,.469,-2.1066;1.935,-.4669,-1.9136;2.1351,.8722,-1.2159;-.2882,1.7282,-2.6477;-.3559,2.0507,-3.5546;.5737,1.2539,-2.5811; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF6 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 946.8128667991 28 28 28 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) -0.0302094800 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414927 0.000000 1.395981 2.292250 0.000000 1.401594 2.306225 2.307933 0.000000 1.497886 2.388194 2.345049 2.348142 0.000000 2.152059 2.590446 2.774257 3.264644 1.030348 0.000000 2.169111 2.919228 3.241776 2.522921 1.019352 1.663631 0.000000 4.904103 4.583976 6.092422 5.379612 4.038935 3.712086 3.481684 0.000000 3.059111 1.864072 4.128434 3.626101 3.449745 3.388597 3.557592 3.559712 0.000000 3.555231 4.126209 4.723396 3.467393 2.569434 3.035203 1.550929 3.085197 4.241104 0.000000 4.213880 4.948544 5.233064 4.109074 3.078213 3.507767 2.131068 3.645375 5.171828 0.965762 0.000000 3.485540 3.493568 3.893062 4.706411 2.542291 1.512963 2.996421 3.653447 3.830022 4.056609 4.449987 0.000000 3.635404 3.492107 3.772813 4.979577 3.026596 2.051824 3.683192 4.419232 3.970079 4.891565 5.329453 0.966078 0.000000 4.053581 4.327243 5.284356 4.128190 3.052886 3.245436 2.113146 2.169301 4.028410 0.995492 1.579041 3.953666 4.829467 0.000000 3.807391 3.518314 4.455664 4.938794 2.952848 2.017311 3.188974 2.895838 3.350268 4.004889 4.506031 0.989181 1.560005 3.677315 0.000000 5.119422 4.947905 6.387700 5.350945 4.251772 4.138318 3.499195 0.978567 3.995699 2.684381 3.188546 4.348340 5.171594 1.697829 3.707903 0.000000 5.032600 4.717659 6.375484 5.114661 4.430786 4.444553 3.694096 1.544262 3.581294 2.919292 3.593418 4.809674 5.547686 2.064596 4.139496 0.978816 0.000000 3.972857 2.829453 5.073937 4.474808 4.170778 4.010481 4.131136 3.229117 0.970340 4.550728 5.475150 4.223865 4.421611 4.135110 3.545904 3.699054 3.209267 0.000000 4.174220 3.234703 5.422359 4.401065 4.295845 4.298108 4.034760 2.982142 1.543850 4.143430 5.077496 4.696069 5.050677 3.687751 4.020140 3.206445 2.524382 0.981132 0.000000 4.670549 4.042331 5.615495 5.545811 3.994912 3.320066 3.897477 1.849002 3.010954 4.210938 4.838456 2.703917 3.172049 3.541581 1.723253 2.811688 3.104000 2.713109 3.061741 0.000000 5.547544 4.819448 6.418528 6.465498 4.910496 4.167492 4.852436 2.480934 3.665395 5.129059 5.716313 3.312766 3.633764 4.403239 2.339505 3.443588 3.735630 3.216200 3.635121 0.965305 0.000000 4.315250 3.465438 5.333660 5.107288 3.941483 3.424976 3.875043 2.141066 2.135828 4.253247 5.023365 3.120452 3.460708 3.647515 2.220749 2.966564 2.939810 1.733638 2.185869 0.990367 1.566619 0.000000 3.818201 4.044154 5.098334 2.925239 3.932285 4.679400 3.264288 4.519944 3.996333 2.785686 3.491587 5.900161 6.488773 3.120288 5.713221 4.021759 3.480731 4.319489 3.631531 5.523252 6.402821 5.049897 0.000000 3.089276 3.356645 4.302505 2.072491 3.511454 4.327939 3.066408 4.844285 3.643109 3.067049 3.819437 5.636169 6.113673 3.524064 5.544332 4.515965 4.011857 4.155447 3.639686 5.550096 6.449837 5.014454 0.968114 0.000000 3.605591 4.010051 4.894212 2.912412 3.361367 4.082346 2.540804 3.965484 4.041177 1.832375 2.513712 5.289384 5.968421 2.269777 5.148159 3.438544 3.109829 4.371960 3.744720 5.075517 5.986831 4.762041 0.978733 1.523122 0.000000 4.928086 4.398364 6.304693 4.709425 4.872238 5.111556 4.263026 3.150299 3.137212 3.738665 4.580088 5.739451 6.302103 3.260569 5.119060 2.804091 1.845475 2.779053 1.803175 4.129188 4.749505 3.522435 2.745188 3.209342 2.941997 0.000000 5.779486 5.198815 7.143774 5.453506 5.810067 6.070629 5.194590 3.931301 3.869197 4.587245 5.380443 6.679611 7.220592 4.111289 6.026143 3.529838 2.553137 3.417233 2.452698 4.919397 5.439577 4.285589 3.253123 3.778801 3.614357 0.964886 0.000000 4.437087 4.123709 5.817534 3.990733 4.465129 4.892791 3.818016 3.571848 3.259487 3.281096 4.123812 5.760038 6.337111 3.054781 5.287270 3.131542 2.289646 3.190919 2.288976 4.589877 5.331371 4.007032 1.772423 2.293371 2.108895 0.986051 1.564249 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0989,-.3295,-.2472;-1.4407,.1397,-1.4085;-3.4424,.0467,-.2953;-1.9662,-1.7216,-.1522;-1.4853,.2813,.9751;-1.2721,1.2871,.9078;-.6843,-.1922,1.3915;2.4373,1.224,.7819;.3131,.4391,-1.9646;.5472,-.8462,2.0703;.488,-.8779,3.0337;-.8825,2.7478,.8478;-1.4695,3.2175,.241;1.3748,-.3421,1.8421;.0123,2.7664,.4266;2.7592,.3972,1.1946;2.8851,-.2139,.4404;1.2331,.6749,-2.1635;1.761,-.0754,-1.8157;1.5932,2.5308,-.2175;2.0826,3.3058,-.5202;1.4947,1.9365,-1.0036;.6876,-2.9021,.1957;-.1605,-2.7349,-.2403;.6532,-2.3121,.9759;2.6603,-1.3873,-.9662;3.3363,-1.9116,-1.4124;1.9838,-2.0234,-.6346; 0.6281276 0.4729954 0.3836434 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= 360 RedAO= T EigKep= 1.55D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.561288332859 -936.561288333 1 9.335194370374e+02 -4.113367082555e+03 1.296491990902e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT102.200S Fri May 5 10:52:43 2023 -24.65427 -24.65419 -24.64793 -19.16733 -19.14102 -19.13748 -19.13244 -19.13074 -19.12427 -19.12089 -19.11913 -6.87307 -1.21021 -1.16757 -1.16347 -1.06749 -1.03237 -1.03051 -1.02111 -1.01708 -1.00897 -1.00589 -0.99780 -0.59902 -0.58563 -0.55231 -0.54918 -0.54713 -0.54129 -0.53923 -0.53155 -0.52454 -0.52244 -0.51102 -0.50296 -0.44983 -0.43867 -0.43181 -0.42415 -0.41658 -0.41542 -0.41007 -0.40269 -0.39881 -0.39528 -0.38796 -0.37601 -0.37544 -0.36682 -0.34186 -0.33782 -0.33102 -0.32928 -0.32501 -0.32309 -0.32113 -0.00423 0.02223 0.02498 0.03158 0.06002 0.06074 0.07147 0.08340 0.10020 0.10829 0.11362 0.12380 0.12877 0.13220 0.14145 0.14321 0.14579 0.16291 0.16592 0.17093 0.17940 0.18477 0.18854 0.19892 0.20318 0.20669 0.21166 0.21558 0.21879 0.22436 0.22860 0.23727 0.24064 0.24683 0.24897 0.25456 0.26394 0.26796 0.27130 0.27453 0.27889 0.28470 0.28602 0.29019 0.29482 0.29631 0.30177 0.30627 0.30857 0.31573 0.32419 0.33350 0.34485 0.35525 0.36559 0.38064 0.38746 0.40060 0.41244 0.43822 0.44050 0.45310 0.46377 0.47035 0.48219 0.49271 0.50932 0.51477 0.52985 0.53489 0.54000 0.55141 0.56267 0.56629 0.57636 0.58111 0.59551 0.60333 0.61380 0.62388 0.63797 0.65191 0.66602 0.66823 0.67279 0.69575 0.71396 0.77821 0.93070 0.94788 0.95253 0.96320 0.96950 0.98956 1.00344 1.00915 1.01552 1.02319 1.03079 1.04335 1.05385 1.05972 1.06343 1.07156 1.07712 1.08468 1.09979 1.10354 1.11603 1.13207 1.13699 1.14837 1.17091 1.17958 1.23899 1.25320 1.26656 1.27469 1.27910 1.29775 1.30806 1.31327 1.31893 1.32732 1.33706 1.34326 1.34884 1.35788 1.37407 1.38181 1.39324 1.40048 1.40494 1.41243 1.42103 1.43187 1.44441 1.45905 1.46446 1.47113 1.47908 1.49451 1.50593 1.51875 1.53242 1.54456 1.55193 1.57535 1.58938 1.60427 1.62008 1.63168 1.64206 1.67890 1.68751 1.70095 1.71886 1.72535 1.76453 1.77585 1.79063 1.81458 1.83494 1.84893 1.88184 1.96370 2.00599 2.02340 2.03627 2.04973 2.05745 2.08253 2.11689 2.12919 2.19330 2.23728 2.25686 2.27085 2.29166 2.31374 2.34016 2.35331 2.37538 2.38973 2.39740 2.41071 2.45346 2.47727 2.55415 2.57412 2.59524 2.62950 2.65351 2.69614 2.70685 2.72668 2.73712 2.74638 2.77942 2.80173 2.82222 2.84660 2.87336 2.91465 3.07830 3.08270 3.09409 3.10047 3.11386 3.12646 3.12878 3.14105 3.15007 3.16319 3.16648 3.18145 3.19158 3.20577 3.22388 3.26777 3.29457 3.30624 3.31155 3.32182 3.34055 3.35622 3.37066 3.46551 3.63421 3.67458 3.69110 3.70127 3.73159 3.74092 3.75794 3.77479 3.78390 3.79893 3.80194 3.80668 3.82689 3.83548 3.87929 3.88697 3.91712 3.92198 3.92913 3.93104 3.93657 3.94663 3.95928 3.96367 3.96926 4.08683 4.23787 4.24918 4.38678 4.64847 4.65371 4.99132 5.01280 5.02013 5.02668 5.04564 5.05687 5.06397 5.08995 5.37336 5.38561 5.41758 5.43982 5.45472 5.46416 5.49651 5.55101 5.63787 5.65419 5.66311 5.66902 5.68199 5.69838 5.74377 5.77735 6.30664 6.32108 6.32990 6.39041 6.41847 6.43847 6.44156 6.60300 6.65864 14.55023 49.87972 49.90203 49.91046 49.92152 49.93224 49.94253 49.94959 49.97115 66.82332 66.83712 66.84411 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.071885 -0.449448 -0.431224 -0.467617 -0.946098 0.579168 0.615547 0.374495 0.311556 -0.796815 0.353263 -0.744044 0.326272 0.437506 0.436629 -0.727949 0.366945 -0.705226 0.396989 -0.751582 0.349600 0.401172 -0.670181 0.316608 0.360749 -0.777162 0.361679 0.407283 -0.00000 6.4745 4.0004 1.9613 7.8593 -90.5996 -66.7502 -75.2379 -5.7091 -8.3502 -3.2014 -13.0704 10.7790 2.2913 -5.7091 -8.3502 -3.2014 71.9949 93.1918 53.3839 19.3532 1.9456 -30.5069 -1.4794 -29.9093 -32.8376 8.4449 -1887.3052 -1152.9811 -620.1620 -90.5991 -152.5835 51.3143 -39.6776 27.9057 -20.0485 -365.0149 -418.7514 -318.8253 18.3725 -30.5527 -23.5582 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-250 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5612883 RMSD=2.065e-09 Dipole=-1.4055623,2.7152293,0.4614228 Quadrupole=6.8239787,-12.9169799,6.0930011,3.5106405,-2.1849477,-0.7950136 PG=C01 [X(B1F3H16O8)] 0 0.6754080284 -1.9525577459 0.4842837312 0 -0.5616675024 -1.9169586156 -0.2015699955 0 0.7369357035 -3.1090909487 1.2636470999 0 1.7327268664 -1.904462244 -0.434535432 0 0.7944608895 -0.7683616081 1.3937709428 0 -0.0539870486 -0.5347199016 1.9296478054 0 1.1789820141 0.0919851198 1.0051505866 0 -1.1076176116 2.6105811617 0.263355527 0 -1.6068678258 -0.6478743842 -1.0800613224 0 1.7385947944 1.439976773 0.4806193388 0 2.3643099047 1.8612446103 1.0837028159 0 -1.2853504379 -0.1076086064 2.6980079344 0 -1.8418659565 -0.8768688866 2.8764350018 0 0.9961336113 2.0852876397 0.3278787286 0 -1.8023101798 0.4611202026 2.0752881208 0 -0.3300777707 3.0253658758 -0.1620593855 0 -0.3685521161 2.7125079307 -1.0887310467 0 -2.157284392 0.07003965 -1.4310609567 0 -1.5330518709 0.6375523227 -1.9319426641 0 -2.4549257601 1.4933489118 0.8594763781 0 -3.3509991056 1.8311839467 0.9808597498 0 -2.4633721206 0.9717668804 0.0176282377 0 2.0903607947 0.4690204978 -2.1065705583 0 1.9349832004 -0.4668533763 -1.9135858737 0 2.1350666346 0.8721910928 -1.2158555621 0 -0.2882271135 1.728197838 -2.6477242829 0 -0.3559078919 2.050742751 -3.5545807494 0 0.5736595935 1.253852709 -2.5810585698 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6754,-1.9526,.4843;-.5617,-1.917,-.2016;.7369,-3.1091,1.2636;1.7327,-1.9045,-.4345;.7945,-.7684,1.3938;-.054,-.5347,1.9296;1.179,.092,1.0052;-1.1076,2.6106,.2634;-1.6069,-.6479,-1.0801;1.7386,1.44,.4806;2.3643,1.8612,1.0837;-1.2853,-.1076,2.698;-1.8419,-.8769,2.8764;.9961,2.0853,.3279;-1.8023,.4611,2.0753;-.3301,3.0254,-.1621;-.3686,2.7125,-1.0887;-2.1573,.07,-1.4311;-1.5331,.6376,-1.9319;-2.4549,1.4933,.8595;-3.351,1.8312,.9809;-2.4634,.9718,.0176;2.0904,.469,-2.1066;1.935,-.4669,-1.9136;2.1351,.8722,-1.2159;-.2882,1.7282,-2.6477;-.3559,2.0507,-3.5546;.5737,1.2539,-2.5811; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF6 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 946.8128667991 28 28 28 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) -0.0302094800 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414927 0.000000 1.395981 2.292250 0.000000 1.401594 2.306225 2.307933 0.000000 1.497886 2.388194 2.345049 2.348142 0.000000 2.152059 2.590446 2.774257 3.264644 1.030348 0.000000 2.169111 2.919228 3.241776 2.522921 1.019352 1.663631 0.000000 4.904103 4.583976 6.092422 5.379612 4.038935 3.712086 3.481684 0.000000 3.059111 1.864072 4.128434 3.626101 3.449745 3.388597 3.557592 3.559712 0.000000 3.555231 4.126209 4.723396 3.467393 2.569434 3.035203 1.550929 3.085197 4.241104 0.000000 4.213880 4.948544 5.233064 4.109074 3.078213 3.507767 2.131068 3.645375 5.171828 0.965762 0.000000 3.485540 3.493568 3.893062 4.706411 2.542291 1.512963 2.996421 3.653447 3.830022 4.056609 4.449987 0.000000 3.635404 3.492107 3.772813 4.979577 3.026596 2.051824 3.683192 4.419232 3.970079 4.891565 5.329453 0.966078 0.000000 4.053581 4.327243 5.284356 4.128190 3.052886 3.245436 2.113146 2.169301 4.028410 0.995492 1.579041 3.953666 4.829467 0.000000 3.807391 3.518314 4.455664 4.938794 2.952848 2.017311 3.188974 2.895838 3.350268 4.004889 4.506031 0.989181 1.560005 3.677315 0.000000 5.119422 4.947905 6.387700 5.350945 4.251772 4.138318 3.499195 0.978567 3.995699 2.684381 3.188546 4.348340 5.171594 1.697829 3.707903 0.000000 5.032600 4.717659 6.375484 5.114661 4.430786 4.444553 3.694096 1.544262 3.581294 2.919292 3.593418 4.809674 5.547686 2.064596 4.139496 0.978816 0.000000 3.972857 2.829453 5.073937 4.474808 4.170778 4.010481 4.131136 3.229117 0.970340 4.550728 5.475150 4.223865 4.421611 4.135110 3.545904 3.699054 3.209267 0.000000 4.174220 3.234703 5.422359 4.401065 4.295845 4.298108 4.034760 2.982142 1.543850 4.143430 5.077496 4.696069 5.050677 3.687751 4.020140 3.206445 2.524382 0.981132 0.000000 4.670549 4.042331 5.615495 5.545811 3.994912 3.320066 3.897477 1.849002 3.010954 4.210938 4.838456 2.703917 3.172049 3.541581 1.723253 2.811688 3.104000 2.713109 3.061741 0.000000 5.547544 4.819448 6.418528 6.465498 4.910496 4.167492 4.852436 2.480934 3.665395 5.129059 5.716313 3.312766 3.633764 4.403239 2.339505 3.443588 3.735630 3.216200 3.635121 0.965305 0.000000 4.315250 3.465438 5.333660 5.107288 3.941483 3.424976 3.875043 2.141066 2.135828 4.253247 5.023365 3.120452 3.460708 3.647515 2.220749 2.966564 2.939810 1.733638 2.185869 0.990367 1.566619 0.000000 3.818201 4.044154 5.098334 2.925239 3.932285 4.679400 3.264288 4.519944 3.996333 2.785686 3.491587 5.900161 6.488773 3.120288 5.713221 4.021759 3.480731 4.319489 3.631531 5.523252 6.402821 5.049897 0.000000 3.089276 3.356645 4.302505 2.072491 3.511454 4.327939 3.066408 4.844285 3.643109 3.067049 3.819437 5.636169 6.113673 3.524064 5.544332 4.515965 4.011857 4.155447 3.639686 5.550096 6.449837 5.014454 0.968114 0.000000 3.605591 4.010051 4.894212 2.912412 3.361367 4.082346 2.540804 3.965484 4.041177 1.832375 2.513712 5.289384 5.968421 2.269777 5.148159 3.438544 3.109829 4.371960 3.744720 5.075517 5.986831 4.762041 0.978733 1.523122 0.000000 4.928086 4.398364 6.304693 4.709425 4.872238 5.111556 4.263026 3.150299 3.137212 3.738665 4.580088 5.739451 6.302103 3.260569 5.119060 2.804091 1.845475 2.779053 1.803175 4.129188 4.749505 3.522435 2.745188 3.209342 2.941997 0.000000 5.779486 5.198815 7.143774 5.453506 5.810067 6.070629 5.194590 3.931301 3.869197 4.587245 5.380443 6.679611 7.220592 4.111289 6.026143 3.529838 2.553137 3.417233 2.452698 4.919397 5.439577 4.285589 3.253123 3.778801 3.614357 0.964886 0.000000 4.437087 4.123709 5.817534 3.990733 4.465129 4.892791 3.818016 3.571848 3.259487 3.281096 4.123812 5.760038 6.337111 3.054781 5.287270 3.131542 2.289646 3.190919 2.288976 4.589877 5.331371 4.007032 1.772423 2.293371 2.108895 0.986051 1.564249 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0989,-.3295,-.2472;-1.4407,.1397,-1.4085;-3.4424,.0467,-.2953;-1.9662,-1.7216,-.1522;-1.4853,.2813,.9751;-1.2721,1.2871,.9078;-.6843,-.1922,1.3915;2.4373,1.224,.7819;.3131,.4391,-1.9646;.5472,-.8462,2.0703;.488,-.8779,3.0337;-.8825,2.7478,.8478;-1.4695,3.2175,.241;1.3748,-.3421,1.8421;.0123,2.7664,.4266;2.7592,.3972,1.1946;2.8851,-.2139,.4404;1.2331,.6749,-2.1635;1.761,-.0754,-1.8157;1.5932,2.5308,-.2175;2.0826,3.3058,-.5202;1.4947,1.9365,-1.0036;.6876,-2.9021,.1957;-.1605,-2.7349,-.2403;.6532,-2.3121,.9759;2.6603,-1.3873,-.9662;3.3363,-1.9116,-1.4124;1.9838,-2.0234,-.6346; 0.6281276 0.4729954 0.3836434 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= 360 RedAO= T EigKep= 1.55D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.561288332859 -936.561288333 1 9.335194370374e+02 -4.113367082555e+03 1.296491990902e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.8077 158.80 0.0314 0.000 55 57 -0.21684 56 57 0.64653 56 59 0.10151 -936.274360235 2 Singlet-A 7.8920 157.10 0.0535 0.000 55 57 0.63348 56 57 0.20993 3 Singlet-A 7.9053 156.84 0.0378 0.000 54 57 0.66301 54 58 -0.19509 4 Singlet-A 8.0280 154.44 0.0419 0.000 53 57 0.66300 53 59 0.14858 5 Singlet-A 8.0884 153.29 0.0881 0.000 52 57 0.66336 52 59 0.11305 53 58 0.11184 6 Singlet-A 8.2099 151.02 0.0702 0.000 51 57 0.66628 51 58 0.16112 7 Singlet-A 8.3401 148.66 0.0671 0.000 50 57 0.67323 50 60 0.12298 8 Singlet-A 8.7012 142.49 0.0012 0.000 55 58 -0.23853 56 58 0.64365 9 Singlet-A 8.7629 141.49 0.0345 0.000 54 57 0.17813 54 58 0.47621 54 59 0.15889 55 57 0.10036 55 58 0.39320 56 58 0.17559 10 Singlet-A 8.7838 141.15 0.0035 0.000 54 57 -0.11796 54 58 -0.37474 55 58 0.44021 55 59 -0.11693 56 58 0.15984 56 59 0.23425 11 Singlet-A 8.8012 140.87 0.0180 0.000 54 58 0.18134 55 58 -0.19176 56 57 -0.13823 56 59 0.59410 56 61 0.10057 12 Singlet-A 8.8607 139.93 0.0011 0.000 52 58 -0.19237 53 59 -0.10090 55 57 -0.11455 55 58 0.11178 55 59 0.57655 55 60 -0.10026 55 61 0.11142 56 59 0.13554 13 Singlet-A 8.8963 139.37 0.0176 0.000 52 57 -0.16878 52 58 -0.21004 52 59 0.13246 53 58 0.50353 53 62 0.12184 54 59 -0.12578 55 59 -0.20545 56 59 0.12322 14 Singlet-A 8.9169 139.04 0.0081 0.000 53 58 0.11291 54 58 -0.16643 54 59 0.62853 56 60 -0.13366 15 Singlet-A 8.9215 138.97 0.0315 0.000 49 57 -0.14645 51 58 -0.15178 52 58 0.38893 52 59 0.12178 52 62 0.12550 53 57 -0.17980 53 58 0.13186 53 59 0.36101 55 59 0.21632 16 Singlet-A 8.9522 138.50 0.0046 0.000 54 59 0.14159 56 59 0.10106 56 60 0.64553 17 Singlet-A 8.9768 138.12 0.0080 0.000 49 57 0.39590 51 57 -0.11004 51 58 0.35091 51 59 0.11381 52 59 0.10877 53 59 0.22855 55 60 -0.24552 18 Singlet-A 9.0049 137.69 0.0201 0.000 51 58 0.15705 52 58 -0.24938 53 59 0.22610 54 60 0.14915 55 60 0.51085 56 60 0.10217 19 Singlet-A 9.0208 137.44 0.0067 0.000 48 57 -0.10742 49 57 0.24729 51 58 0.14419 52 58 0.32264 52 59 -0.12176 53 58 0.33019 53 59 -0.23375 54 60 0.15737 55 60 0.25713 20 Singlet-A 9.0414 137.13 0.0096 0.000 49 57 -0.10077 54 60 0.63304 55 60 -0.22459 PT5086.100S Fri May 5 11:03:20 2023 -24.65427 -24.65419 -24.64793 -19.16733 -19.14102 -19.13748 -19.13244 -19.13074 -19.12427 -19.12089 -19.11913 -6.87307 -1.21021 -1.16757 -1.16347 -1.06749 -1.03237 -1.03051 -1.02111 -1.01708 -1.00897 -1.00589 -0.99780 -0.59902 -0.58563 -0.55231 -0.54918 -0.54713 -0.54129 -0.53923 -0.53155 -0.52454 -0.52244 -0.51102 -0.50296 -0.44983 -0.43867 -0.43181 -0.42415 -0.41658 -0.41542 -0.41007 -0.40269 -0.39881 -0.39528 -0.38796 -0.37601 -0.37544 -0.36682 -0.34186 -0.33782 -0.33102 -0.32928 -0.32501 -0.32309 -0.32113 -0.00423 0.02223 0.02498 0.03158 0.06002 0.06074 0.07147 0.08340 0.10020 0.10829 0.11362 0.12380 0.12877 0.13220 0.14145 0.14321 0.14579 0.16291 0.16592 0.17093 0.17940 0.18477 0.18854 0.19892 0.20318 0.20669 0.21166 0.21558 0.21879 0.22436 0.22860 0.23727 0.24064 0.24683 0.24897 0.25456 0.26394 0.26796 0.27130 0.27453 0.27889 0.28470 0.28602 0.29019 0.29482 0.29631 0.30177 0.30627 0.30857 0.31573 0.32419 0.33350 0.34485 0.35525 0.36559 0.38064 0.38746 0.40060 0.41244 0.43822 0.44050 0.45310 0.46377 0.47035 0.48219 0.49271 0.50932 0.51477 0.52985 0.53489 0.54000 0.55141 0.56267 0.56629 0.57636 0.58111 0.59551 0.60333 0.61380 0.62388 0.63797 0.65191 0.66602 0.66823 0.67279 0.69575 0.71396 0.77821 0.93070 0.94788 0.95253 0.96320 0.96950 0.98956 1.00344 1.00915 1.01552 1.02319 1.03079 1.04335 1.05385 1.05972 1.06343 1.07156 1.07712 1.08468 1.09979 1.10354 1.11603 1.13207 1.13699 1.14837 1.17091 1.17958 1.23899 1.25320 1.26656 1.27469 1.27910 1.29775 1.30806 1.31327 1.31893 1.32732 1.33706 1.34326 1.34884 1.35788 1.37407 1.38181 1.39324 1.40048 1.40494 1.41243 1.42103 1.43187 1.44441 1.45905 1.46446 1.47113 1.47908 1.49451 1.50593 1.51875 1.53242 1.54456 1.55193 1.57535 1.58938 1.60427 1.62008 1.63168 1.64206 1.67890 1.68751 1.70095 1.71886 1.72535 1.76453 1.77585 1.79063 1.81458 1.83494 1.84893 1.88184 1.96370 2.00599 2.02340 2.03627 2.04973 2.05745 2.08253 2.11689 2.12919 2.19330 2.23728 2.25686 2.27085 2.29166 2.31374 2.34016 2.35331 2.37538 2.38973 2.39740 2.41071 2.45346 2.47727 2.55415 2.57412 2.59524 2.62950 2.65351 2.69614 2.70685 2.72668 2.73712 2.74638 2.77942 2.80173 2.82222 2.84660 2.87336 2.91465 3.07830 3.08270 3.09409 3.10047 3.11386 3.12646 3.12878 3.14105 3.15007 3.16319 3.16648 3.18145 3.19158 3.20577 3.22388 3.26777 3.29457 3.30624 3.31155 3.32182 3.34055 3.35622 3.37066 3.46551 3.63421 3.67458 3.69110 3.70127 3.73159 3.74092 3.75794 3.77479 3.78390 3.79893 3.80194 3.80668 3.82689 3.83548 3.87929 3.88697 3.91712 3.92198 3.92913 3.93104 3.93657 3.94663 3.95928 3.96367 3.96926 4.08683 4.23787 4.24918 4.38678 4.64847 4.65371 4.99132 5.01280 5.02013 5.02668 5.04564 5.05687 5.06397 5.08995 5.37336 5.38561 5.41758 5.43982 5.45472 5.46416 5.49651 5.55101 5.63787 5.65419 5.66311 5.66902 5.68199 5.69838 5.74377 5.77735 6.30664 6.32108 6.32990 6.39041 6.41847 6.43847 6.44156 6.60300 6.65864 14.55023 49.87972 49.90203 49.91046 49.92152 49.93224 49.94253 49.94959 49.97115 66.82332 66.83712 66.84411 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.071885 -0.449448 -0.431224 -0.467617 -0.946098 0.579168 0.615547 0.374495 0.311556 -0.796815 0.353263 -0.744044 0.326272 0.437506 0.436629 -0.727949 0.366945 -0.705226 0.396989 -0.751582 0.349600 0.401172 -0.670181 0.316608 0.360749 -0.777162 0.361679 0.407283 -0.00000 6.4745 4.0004 1.9613 7.8593 -90.5996 -66.7502 -75.2379 -5.7091 -8.3502 -3.2014 -13.0704 10.7790 2.2913 -5.7091 -8.3502 -3.2014 71.9949 93.1918 53.3839 19.3532 1.9456 -30.5069 -1.4794 -29.9093 -32.8376 8.4449 -1887.3052 -1152.9811 -620.1620 -90.5991 -152.5835 51.3143 -39.6776 27.9057 -20.0485 -365.0149 -418.7514 -318.8253 18.3725 -30.5527 -23.5582 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-250 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5612883 RMSD=2.065e-09 PG=C01 [X(B1F3H16O8)] 0 0.6754080284 -1.9525577459 0.4842837312 0 -0.5616675024 -1.9169586156 -0.2015699955 0 0.7369357035 -3.1090909487 1.2636470999 0 1.7327268664 -1.904462244 -0.434535432 0 0.7944608895 -0.7683616081 1.3937709428 0 -0.0539870486 -0.5347199016 1.9296478054 0 1.1789820141 0.0919851198 1.0051505866 0 -1.1076176116 2.6105811617 0.263355527 0 -1.6068678258 -0.6478743842 -1.0800613224 0 1.7385947944 1.439976773 0.4806193388 0 2.3643099047 1.8612446103 1.0837028159 0 -1.2853504379 -0.1076086064 2.6980079344 0 -1.8418659565 -0.8768688866 2.8764350018 0 0.9961336113 2.0852876397 0.3278787286 0 -1.8023101798 0.4611202026 2.0752881208 0 -0.3300777707 3.0253658758 -0.1620593855 0 -0.3685521161 2.7125079307 -1.0887310467 0 -2.157284392 0.07003965 -1.4310609567 0 -1.5330518709 0.6375523227 -1.9319426641 0 -2.4549257601 1.4933489118 0.8594763781 0 -3.3509991056 1.8311839467 0.9808597498 0 -2.4633721206 0.9717668804 0.0176282377 0 2.0903607947 0.4690204978 -2.1065705583 0 1.9349832004 -0.4668533763 -1.9135858737 0 2.1350666346 0.8721910928 -1.2158555621 0 -0.2882271135 1.728197838 -2.6477242829 0 -0.3559078919 2.050742751 -3.5545807494 0 0.5736595935 1.253852709 -2.5810585698 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6754,-1.9526,.4843;-.5617,-1.917,-.2016;.7369,-3.1091,1.2636;1.7327,-1.9045,-.4345;.7945,-.7684,1.3938;-.054,-.5347,1.9296;1.179,.092,1.0052;-1.1076,2.6106,.2634;-1.6069,-.6479,-1.0801;1.7386,1.44,.4806;2.3643,1.8612,1.0837;-1.2853,-.1076,2.698;-1.8419,-.8769,2.8764;.9961,2.0853,.3279;-1.8023,.4611,2.0753;-.3301,3.0254,-.1621;-.3686,2.7125,-1.0887;-2.1573,.07,-1.4311;-1.5331,.6376,-1.9319;-2.4549,1.4933,.8595;-3.351,1.8312,.9809;-2.4634,.9718,.0176;2.0904,.469,-2.1066;1.935,-.4669,-1.9136;2.1351,.8722,-1.2159;-.2882,1.7282,-2.6477;-.3559,2.0507,-3.5546;.5737,1.2539,-2.5811; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF6 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 946.8128667991 28 28 28 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) -0.0302094800 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414927 0.000000 1.395981 2.292250 0.000000 1.401594 2.306225 2.307933 0.000000 1.497886 2.388194 2.345049 2.348142 0.000000 2.152059 2.590446 2.774257 3.264644 1.030348 0.000000 2.169111 2.919228 3.241776 2.522921 1.019352 1.663631 0.000000 4.904103 4.583976 6.092422 5.379612 4.038935 3.712086 3.481684 0.000000 3.059111 1.864072 4.128434 3.626101 3.449745 3.388597 3.557592 3.559712 0.000000 3.555231 4.126209 4.723396 3.467393 2.569434 3.035203 1.550929 3.085197 4.241104 0.000000 4.213880 4.948544 5.233064 4.109074 3.078213 3.507767 2.131068 3.645375 5.171828 0.965762 0.000000 3.485540 3.493568 3.893062 4.706411 2.542291 1.512963 2.996421 3.653447 3.830022 4.056609 4.449987 0.000000 3.635404 3.492107 3.772813 4.979577 3.026596 2.051824 3.683192 4.419232 3.970079 4.891565 5.329453 0.966078 0.000000 4.053581 4.327243 5.284356 4.128190 3.052886 3.245436 2.113146 2.169301 4.028410 0.995492 1.579041 3.953666 4.829467 0.000000 3.807391 3.518314 4.455664 4.938794 2.952848 2.017311 3.188974 2.895838 3.350268 4.004889 4.506031 0.989181 1.560005 3.677315 0.000000 5.119422 4.947905 6.387700 5.350945 4.251772 4.138318 3.499195 0.978567 3.995699 2.684381 3.188546 4.348340 5.171594 1.697829 3.707903 0.000000 5.032600 4.717659 6.375484 5.114661 4.430786 4.444553 3.694096 1.544262 3.581294 2.919292 3.593418 4.809674 5.547686 2.064596 4.139496 0.978816 0.000000 3.972857 2.829453 5.073937 4.474808 4.170778 4.010481 4.131136 3.229117 0.970340 4.550728 5.475150 4.223865 4.421611 4.135110 3.545904 3.699054 3.209267 0.000000 4.174220 3.234703 5.422359 4.401065 4.295845 4.298108 4.034760 2.982142 1.543850 4.143430 5.077496 4.696069 5.050677 3.687751 4.020140 3.206445 2.524382 0.981132 0.000000 4.670549 4.042331 5.615495 5.545811 3.994912 3.320066 3.897477 1.849002 3.010954 4.210938 4.838456 2.703917 3.172049 3.541581 1.723253 2.811688 3.104000 2.713109 3.061741 0.000000 5.547544 4.819448 6.418528 6.465498 4.910496 4.167492 4.852436 2.480934 3.665395 5.129059 5.716313 3.312766 3.633764 4.403239 2.339505 3.443588 3.735630 3.216200 3.635121 0.965305 0.000000 4.315250 3.465438 5.333660 5.107288 3.941483 3.424976 3.875043 2.141066 2.135828 4.253247 5.023365 3.120452 3.460708 3.647515 2.220749 2.966564 2.939810 1.733638 2.185869 0.990367 1.566619 0.000000 3.818201 4.044154 5.098334 2.925239 3.932285 4.679400 3.264288 4.519944 3.996333 2.785686 3.491587 5.900161 6.488773 3.120288 5.713221 4.021759 3.480731 4.319489 3.631531 5.523252 6.402821 5.049897 0.000000 3.089276 3.356645 4.302505 2.072491 3.511454 4.327939 3.066408 4.844285 3.643109 3.067049 3.819437 5.636169 6.113673 3.524064 5.544332 4.515965 4.011857 4.155447 3.639686 5.550096 6.449837 5.014454 0.968114 0.000000 3.605591 4.010051 4.894212 2.912412 3.361367 4.082346 2.540804 3.965484 4.041177 1.832375 2.513712 5.289384 5.968421 2.269777 5.148159 3.438544 3.109829 4.371960 3.744720 5.075517 5.986831 4.762041 0.978733 1.523122 0.000000 4.928086 4.398364 6.304693 4.709425 4.872238 5.111556 4.263026 3.150299 3.137212 3.738665 4.580088 5.739451 6.302103 3.260569 5.119060 2.804091 1.845475 2.779053 1.803175 4.129188 4.749505 3.522435 2.745188 3.209342 2.941997 0.000000 5.779486 5.198815 7.143774 5.453506 5.810067 6.070629 5.194590 3.931301 3.869197 4.587245 5.380443 6.679611 7.220592 4.111289 6.026143 3.529838 2.553137 3.417233 2.452698 4.919397 5.439577 4.285589 3.253123 3.778801 3.614357 0.964886 0.000000 4.437087 4.123709 5.817534 3.990733 4.465129 4.892791 3.818016 3.571848 3.259487 3.281096 4.123812 5.760038 6.337111 3.054781 5.287270 3.131542 2.289646 3.190919 2.288976 4.589877 5.331371 4.007032 1.772423 2.293371 2.108895 0.986051 1.564249 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0989,-.3295,-.2472;-1.4407,.1397,-1.4085;-3.4424,.0467,-.2953;-1.9662,-1.7216,-.1522;-1.4853,.2813,.9751;-1.2721,1.2871,.9078;-.6843,-.1922,1.3915;2.4373,1.224,.7819;.3131,.4391,-1.9646;.5472,-.8462,2.0703;.488,-.8779,3.0337;-.8825,2.7478,.8478;-1.4695,3.2175,.241;1.3748,-.3421,1.8421;.0123,2.7664,.4266;2.7592,.3972,1.1946;2.8851,-.2139,.4404;1.2331,.6749,-2.1635;1.761,-.0754,-1.8157;1.5932,2.5308,-.2175;2.0826,3.3058,-.5202;1.4947,1.9365,-1.0036;.6876,-2.9021,.1957;-.1605,-2.7349,-.2403;.6532,-2.3121,.9759;2.6603,-1.3873,-.9662;3.3363,-1.9116,-1.4124;1.9838,-2.0234,-.6346; 0.6281276 0.4729954 0.3836434 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= 612 RedAO= T EigKep= 5.13D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 684 678 678 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.567487390849 -936.604556787489 -0.037069396641 -936.604722615047 -0.000165827558 -936.604876839309 -0.000154224262 -936.604886051834 -0.000009212525 -936.604886900790 -0.000000848956 -936.604886929508 -0.000000028718 -936.604886939164 -0.000000009656 -936.604886939202 -0.000000000038 -936.604886939 9 9.333973434544e+02 -4.113663269769e+03 1.296866673094e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2239.600S Fri May 5 11:08:01 2023 -24.65221 -24.65214 -24.64598 -19.16531 -19.14051 -19.13714 -19.13202 -19.13041 -19.12418 -19.12069 -19.11907 -6.86239 -1.20622 -1.16432 -1.16023 -1.06531 -1.03136 -1.02948 -1.02011 -1.01596 -1.00795 -1.00475 -0.99675 -0.59551 -0.58342 -0.55098 -0.54750 -0.54527 -0.54011 -0.53812 -0.52984 -0.52353 -0.52079 -0.50815 -0.50013 -0.44940 -0.43805 -0.43073 -0.42284 -0.41600 -0.41501 -0.40985 -0.40211 -0.39823 -0.39489 -0.38749 -0.37536 -0.37526 -0.36642 -0.34177 -0.33781 -0.33121 -0.32943 -0.32527 -0.32331 -0.32128 -0.00478 0.02147 0.02441 0.03062 0.05857 0.05871 0.06942 0.08132 0.09797 0.10668 0.11127 0.12073 0.12615 0.12969 0.13764 0.14075 0.14404 0.16096 0.16344 0.16906 0.17702 0.18252 0.18584 0.19266 0.19691 0.20268 0.20562 0.20950 0.21417 0.21755 0.22258 0.23285 0.23415 0.24079 0.24514 0.24898 0.25958 0.26199 0.26478 0.26967 0.27170 0.27732 0.27933 0.28390 0.28690 0.29095 0.29184 0.29762 0.29811 0.30152 0.30678 0.32577 0.33355 0.34886 0.35322 0.36928 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50.05615 50.05753 50.08351 50.10209 50.11902 66.98024 67.06890 67.07313 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.354438 -0.559619 -0.520443 -0.408343 -1.228597 0.695249 0.718338 0.398750 0.389864 -0.835132 0.321159 -0.824044 0.296423 0.508918 0.509280 -0.819232 0.398715 -0.826103 0.432859 -0.765454 0.302812 0.466041 -0.732705 0.312947 0.397421 -0.760594 0.320822 0.456230 -0.00000 6.4980 3.9741 2.0772 7.8951 -89.6205 -66.0289 -74.3427 -5.6772 -8.1948 -3.0534 -12.9565 10.6351 2.3214 -5.6772 -8.1948 -3.0534 72.2586 90.6663 52.6258 19.6113 2.1031 -29.4843 -0.7204 -28.5911 -31.5805 8.1533 -1873.9273 -1142.3012 -613.6192 -89.4761 -148.5712 49.1450 -37.1100 26.9307 -21.0640 -363.4026 -413.4195 -316.2359 19.0537 -30.2999 -22.6945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-250 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF6water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6048869 RMSD=9.550e-09 Dipole=-1.3726716,2.744904,0.4790616 Quadrupole=6.6507471,-12.7378306,6.0870836,3.4979849,-2.1667185,-0.7316903 PG=C01 [X(B1F3H16O8)] 0 0.6754080284 -1.9525577459 0.4842837312 0 -0.5616675024 -1.9169586156 -0.2015699955 0 0.7369357035 -3.1090909487 1.2636470999 0 1.7327268664 -1.904462244 -0.434535432 0 0.7944608895 -0.7683616081 1.3937709428 0 -0.0539870486 -0.5347199016 1.9296478054 0 1.1789820141 0.0919851198 1.0051505866 0 -1.1076176116 2.6105811617 0.263355527 0 -1.6068678258 -0.6478743842 -1.0800613224 0 1.7385947944 1.439976773 0.4806193388 0 2.3643099047 1.8612446103 1.0837028159 0 -1.2853504379 -0.1076086064 2.6980079344 0 -1.8418659565 -0.8768688866 2.8764350018 0 0.9961336113 2.0852876397 0.3278787286 0 -1.8023101798 0.4611202026 2.0752881208 0 -0.3300777707 3.0253658758 -0.1620593855 0 -0.3685521161 2.7125079307 -1.0887310467 0 -2.157284392 0.07003965 -1.4310609567 0 -1.5330518709 0.6375523227 -1.9319426641 0 -2.4549257601 1.4933489118 0.8594763781 0 -3.3509991056 1.8311839467 0.9808597498 0 -2.4633721206 0.9717668804 0.0176282377 0 2.0903607947 0.4690204978 -2.1065705583 0 1.9349832004 -0.4668533763 -1.9135858737 0 2.1350666346 0.8721910928 -1.2158555621 0 -0.2882271135 1.728197838 -2.6477242829 0 -0.3559078919 2.050742751 -3.5545807494 0 0.5736595935 1.253852709 -2.5810585698