Gaussian 16 GINC-CIBELES2-002 LAMSABHI Optimization 9-agua-BF3/ CONF110 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0746,-.3212,1.249;1.7756,.7181,1.9076;.9178,.0171,-.0953;1.8437,-1.4989,1.3427;-.1998,-.7706,2.7453;-1.3877,.8768,1.5298;-.1959,-2.4507,-3.01;-1.2311,2.2496,.1614;-1.2664,-1.7578,.6612;-2.6339,1.0426,.6215;-1.1793,-2.1451,-.8271;.8442,-2.0729,-1.9173;1.8159,2.261,.9199;2.3967,2.6842,-.4304;-2.7816,-.9005,-.4449;-4.1829,-.2596,-.8014;-2.0271,.5492,-2.0228;-.6154,.0378,-2.3542;.2814,2.7656,-.3631;-.7575,1.9322,-1.3972;3.0234,-1.9242,-1.5012;2.2008,-2.3363,-.2891;-.2519,-.5062,1.8234;-1.9852,1.5541,1.1477;-1.7975,-2.1016,-.0743;-.0528,-1.8583,-2.2695;1.738,2.9344,.2219;-3.2548,-.0494,-.6846;-1.1652,.8398,-2.3712;-.6795,2.6418,-.6544;2.3342,-2.5335,-1.2291; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121524/Gau-138956.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121524/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF11 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF110 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -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 -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 R31 R32 R33 R34 1 1 1 1 2 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 13 22 23 23 24 26 24 30 25 24 28 25 26 26 31 27 27 25 28 28 28 29 26 29 27 30 29 30 31 31 1.4162 1.395 1.4096 1.4573 1.8324 1.8686 0.9605 1.8135 0.9807 0.959 1.4231 1.06 0.9702 0.9794 1.8121 0.9751 1.8525 0.9873 1.7047 0.973 0.9601 1.5964 1.0029 0.9587 1.9123 0.9739 1.9796 0.9726 1.5788 1.0117 1.5193 1.0302 0.9594 0.9696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 2 2 2 3 3 4 1 1 24 28 26 4 1 1 5 6 6 8 9 9 11 7 7 7 11 11 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 2 4 10 17 18 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 13 22 28 29 29 31 5 6 6 8 10 10 11 15 15 11 12 18 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 109.0158 108.1864 111.1251 109.1479 107.9577 111.368 112.2185 114.8747 158.2552 155.7658 162.0461 164.5777 111.3417 114.1689 113.5335 106.5443 104.6054 103.522 104.7136 104.2864 104.194 114.51 106.0695 121.0781 103.9523 90.5003 118.79 104.6053 105.4061 110.691 100.2219 123.4795 95.4959 107.4428 97.4711 127.2216 104.3543 102.8695 115.4672 108.5373 105.1123 111.3351 109.9826 102.4886 104.1546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 23 24 25 26 2 25 27 29 23 24 25 26 2 25 27 29 6 8 11 12 13 15 19 20 6 8 11 12 13 15 19 20 24 30 26 31 27 28 30 30 24 30 26 31 27 28 30 30 13 1 1 1 7 6 1 1 13 1 1 1 7 6 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.4432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.77 175.3131 179.2093 165.4386 173.1227 177.357 181.077 165.9679 172.4101 190.559 175.3806 178.7251 172.7525 175.5345 192.1654 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 D63 D64 D65 D66 3 4 23 2 3 23 2 2 3 3 4 4 1 1 1 1 1 5 5 6 6 10 10 28 28 24 24 24 9 9 9 15 15 15 9 9 9 11 11 11 7 7 11 11 18 18 29 29 29 28 28 29 29 29 26 26 13 13 14 14 17 17 18 18 4 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 23 23 23 23 24 24 24 24 10 10 10 10 10 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 17 17 17 17 17 18 18 18 18 18 27 27 27 27 29 29 29 29 22 22 2 2 2 4 4 4 23 23 23 23 23 23 27 27 22 24 24 24 24 30 30 30 30 24 24 28 28 28 26 26 26 26 26 26 28 28 28 28 28 28 31 31 31 31 31 31 28 28 28 29 29 26 26 26 29 29 30 30 30 30 30 30 30 30 31 31 13 13 13 22 22 22 5 6 5 6 5 6 14 19 31 8 10 8 10 19 20 19 20 6 8 15 16 17 7 12 18 7 12 18 10 16 17 10 16 17 21 22 21 22 21 22 10 15 16 18 20 7 11 12 17 20 8 20 8 20 8 19 8 19 12 21 15.2651 133.8463 -103.6009 -126.2108 -7.7136 111.3848 -62.4084 67.7732 178.0921 -51.7263 58.2862 -171.5322 -76.0931 37.1648 21.1714 9.901 115.8123 141.5432 -112.5456 -39.5311 78.0047 -148.1267 -30.5909 -63.3507 48.0766 63.5298 -177.4946 -35.102 154.7706 37.1022 -81.8397 -98.5757 143.7558 24.814 -2.5122 -133.5228 93.3725 -110.6128 118.3766 -14.7281 101.545 -147.9539 -138.5232 -28.0221 -41.0051 69.496 40.1005 -60.9939 -179.6318 70.3787 -50.5355 72.461 -46.8571 -153.1132 17.0926 129.2117 27.4128 -86.9611 139.9105 25.5366 27.3718 143.9541 -83.5464 33.0359 -56.3006 58.3343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1115.4298423211 31 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= 394 RedAO= T EigKep= 1.24D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 32 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00159 0.00349 0.00443 0.00480 0.00504 0.00597 0.00670 0.00819 0.01002 0.01120 0.01246 0.01350 0.01550 0.01814 0.01954 0.02150 0.02477 0.02735 0.02799 0.03055 0.03224 0.03511 0.03648 0.04072 0.04201 0.04298 0.04555 0.04742 0.04989 0.05059 0.05119 0.05427 0.05703 0.06007 0.06127 0.06299 0.06518 0.06904 0.07250 0.07327 0.07569 0.07808 0.08115 0.08303 0.08795 0.08940 0.09295 0.09723 0.10216 0.10520 0.10580 0.10745 0.11295 0.11957 0.12319 0.12702 0.13271 0.13625 0.14866 0.16103 0.16498 0.18541 0.18596 0.21920 0.35071 0.37069 0.39553 0.41918 0.43411 0.44141 0.44467 0.47304 0.48599 0.49332 0.50352 0.50850 0.51723 0.51741 0.52215 0.54488 0.55389 0.55483 0.55645 0.55795 0.56371 0.72988 -1.27724111e-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 R31 R32 R33 R34 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 A58 A59 A60 A61 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 D63 D64 D65 D66 2.69896 2.65569 2.68612 2.75395 3.29740 3.37355 1.81863 3.41437 1.85696 1.81875 2.78231 1.97694 1.84430 1.84817 3.51826 1.84398 3.55023 1.86981 3.24818 1.84877 1.81698 3.08979 1.89337 1.81746 3.59802 1.84484 3.51999 1.84928 3.01933 1.90467 2.86817 1.95241 1.81739 1.84366 1.89603 1.88633 1.94552 1.90967 1.88089 1.94476 1.99546 1.99707 2.73966 2.74037 2.89576 2.95296 1.94308 1.93951 2.05565 1.88427 1.83581 1.82599 1.83260 1.87108 1.84772 2.04618 1.85073 2.11084 1.81383 1.55194 2.06139 1.86309 1.86332 2.11237 1.69506 2.19667 1.64779 1.88117 1.67720 2.23804 1.82818 1.82062 2.01716 1.88915 1.81912 1.95363 2.08286 1.82010 1.84087 3.06985 3.09930 3.08212 3.11497 2.99136 2.97247 3.08513 3.18262 2.92082 2.99438 3.35835 3.00183 2.96022 2.97189 2.97827 3.37367 0.15057 2.22101 -1.91936 -2.11207 -0.05033 2.02785 -1.11657 1.21198 3.08765 -0.86699 0.99240 -2.96224 -1.68973 0.55778 -0.18384 0.14652 2.02922 2.44345 -1.95705 -0.72188 1.33291 -2.64338 -0.58859 -1.15370 0.82973 1.11532 -3.10771 -0.57273 2.70384 0.61625 -1.43807 -1.65628 2.53931 0.48499 -0.03274 -2.33748 1.61501 -1.94223 2.03621 -0.29449 1.54469 -2.67860 -2.60604 -0.54614 -0.95299 1.10691 0.68462 -1.01984 -3.08578 1.23432 -0.89255 1.27122 -0.84925 -2.68597 0.29457 2.28716 0.65559 -1.31831 2.80571 0.83182 0.50684 2.53612 -1.45373 0.57554 -0.39982 1.80837 -0.00004 0.00000 -0.00003 -0.00004 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00005 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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0.00004 0.00014 -0.00008 0.00002 0.00007 -0.00005 0.00001 0.00009 0.00003 -0.00021 0.00029 0.00016 -0.00016 0.00002 -0.00006 0.00011 0.00010 0.00010 0.00041 0.00035 0.00039 0.00019 -0.00003 0.00023 0.00001 0.00021 -0.00001 -0.00007 -0.00012 -0.00101 -0.00006 -0.00030 -0.00038 -0.00061 -0.00013 -0.00013 -0.00001 -0.00000 0.00017 0.00000 0.00006 0.00006 -0.00004 0.00006 0.00015 -0.00001 -0.00008 0.00001 -0.00015 0.00003 0.00008 0.00017 0.00011 0.00016 0.00025 0.00007 0.00000 0.00016 0.00009 0.00008 0.00001 0.00005 -0.00001 -0.00006 -0.00005 -0.00007 0.00001 0.00005 0.00011 0.00004 -0.00008 0.00002 0.00002 -0.00014 -0.00015 0.00009 0.00010 0.00004 0.00006 0.00079 0.00086 -0.00005 0.00003 -0.00005 -0.00007 -0.00000 0.00010 -0.00001 0.00015 -0.00003 -0.00002 -0.00016 0.00004 -0.00006 0.00000 -0.00024 -0.00001 0.00014 -0.00003 0.00003 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 0.00008 -0.00001 0.00017 -0.00002 0.00002 0.00001 0.00010 -0.00003 -0.00001 -0.00000 -0.00005 0.00002 0.00003 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-0.00054 -0.00036 -0.00074 0.00007 -0.00004 0.00013 0.00003 0.00019 0.00016 -0.00009 -0.00003 -0.00014 0.00017 0.00011 -0.00001 0.00000 -0.00006 -0.00018 0.00004 0.00009 0.00013 0.00013 0.00017 0.00022 -0.00020 -0.00001 -0.00006 0.00013 -0.00015 0.00004 -0.00008 -0.00024 -0.00026 0.00010 -0.00003 0.00015 0.00024 0.00025 -0.00001 -0.00010 -0.00012 -0.00014 -0.00022 -0.00024 0.00008 0.00002 -0.00002 -0.00008 0.00059 0.00083 2.69898 2.65577 2.68612 2.75390 3.29715 3.37339 1.81863 3.41464 1.85694 1.81875 2.78207 1.97702 1.84429 1.84820 3.51776 1.84399 3.55019 1.86981 3.24808 1.84880 1.81698 3.08985 1.89335 1.81746 3.59777 1.84484 3.52009 1.84928 3.01934 1.90469 2.86821 1.95243 1.81740 1.84369 1.89593 1.88636 1.94556 1.90969 1.88091 1.94475 1.99577 1.99726 2.73991 2.74043 2.89562 2.95251 1.94305 1.93940 2.05564 1.88437 1.83583 1.82562 1.83260 1.87088 1.84772 2.04621 1.85080 2.11070 1.81386 1.55184 2.06151 1.86310 1.86317 2.11246 1.69520 2.19651 1.64788 1.88119 1.67722 2.23802 1.82835 1.82040 2.01729 1.88916 1.81916 1.95349 2.08294 1.82042 1.84083 3.06984 3.09932 3.08210 3.11482 2.99138 2.97255 3.08519 3.18251 2.92080 2.99454 3.35811 3.00212 2.96027 2.97175 2.97849 3.37367 0.15059 2.22101 -1.91933 -2.11150 -0.04987 2.02834 -1.11646 1.21194 3.08785 -0.86693 0.99257 -2.96221 -1.68973 0.55778 -0.18464 0.14636 2.02867 2.44309 -1.95778 -0.72181 1.33287 -2.64325 -0.58856 -1.15351 0.82988 1.11522 -3.10774 -0.57287 2.70401 0.61636 -1.43809 -1.65628 2.53925 0.48480 -0.03269 -2.33739 1.61514 -1.94210 2.03639 -0.29427 1.54449 -2.67861 -2.60609 -0.54601 -0.95313 1.10695 0.68454 -1.02007 -3.08604 1.23442 -0.89258 1.27137 -0.84901 -2.68573 0.29456 2.28706 0.65547 -1.31844 2.80549 0.83158 0.50692 2.53613 -1.45376 0.57546 -0.39923 1.80920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.000934 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.255435e-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 R31 R32 R33 R34 1 1 1 1 2 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 13 22 23 23 24 26 24 30 25 24 28 25 26 26 31 27 27 25 28 28 28 29 26 29 27 30 29 30 31 31 1.4282 1.4053 1.4214 1.4573 1.7449 1.7852 0.9624 1.8068 0.9827 0.9624 1.4723 1.0462 0.976 0.978 1.8618 0.9758 1.8787 0.9895 1.7189 0.9783 0.9615 1.635 1.0019 0.9618 1.904 0.9762 1.8627 0.9786 1.5978 1.0079 1.5178 1.0332 0.9617 0.9756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 A44 A45 2 2 2 3 3 4 1 1 24 28 26 4 1 1 5 6 6 8 9 9 11 7 7 7 11 11 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 2 4 10 17 18 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 13 22 28 29 29 31 5 6 6 8 10 10 11 15 15 11 12 18 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 108.6346 108.0786 111.4698 109.4162 107.767 111.4268 114.3316 114.4236 156.9707 157.0117 165.9146 169.1919 111.3305 111.1257 117.7802 107.9607 105.184 104.6218 105.0004 107.2049 105.8665 117.2376 106.039 120.9424 103.9249 88.9195 118.1087 106.7473 106.7605 121.03 97.12 125.8597 94.4114 107.7833 96.0967 128.2301 104.7468 104.314 115.5747 108.2406 104.2281 111.9345 119.3392 104.2838 105.4738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 23 24 25 26 2 25 27 29 23 24 25 26 2 25 27 6 8 11 12 13 15 19 20 6 8 11 12 13 15 19 24 30 26 31 27 28 30 30 24 30 26 31 27 28 30 13 1 1 1 7 6 1 1 13 1 1 1 7 6 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.8894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.5766 176.5925 178.4745 171.3921 170.3103 176.765 182.3509 167.3508 171.5652 192.4193 171.9921 169.6081 170.2768 170.6425 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 D63 D64 D65 3 4 23 2 3 23 2 2 3 3 4 4 1 1 1 1 1 5 5 6 6 10 10 28 28 24 24 24 9 9 9 15 15 15 9 9 9 11 11 11 7 7 11 11 18 18 29 29 29 28 28 29 29 29 26 26 13 13 14 14 17 17 18 18 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 23 23 23 23 24 24 24 24 10 10 10 10 10 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 17 17 17 17 17 18 18 18 18 18 27 27 27 27 29 29 29 29 22 2 2 2 4 4 4 23 23 23 23 23 23 27 27 22 24 24 24 24 30 30 30 30 24 24 28 28 28 26 26 26 26 26 26 28 28 28 28 28 28 31 31 31 31 31 31 28 28 28 29 29 26 26 26 29 29 30 30 30 30 30 30 30 30 31 13 13 13 22 22 22 5 6 5 6 5 6 14 19 31 8 10 8 10 19 20 19 20 6 8 15 16 17 7 12 18 7 12 18 10 16 17 10 16 17 21 22 21 22 21 22 10 15 16 18 20 7 11 12 17 20 8 20 8 20 8 19 8 19 12 8.6269 127.2546 -109.9715 -121.0124 -2.8836 116.1874 -63.9746 69.4412 176.9093 -49.6748 56.8601 -169.724 -96.8145 31.9586 -10.533 8.3952 116.2655 139.9991 -112.1306 -41.3605 76.3702 -151.4543 -33.7235 -66.102 47.5398 63.9031 -178.0585 -32.8152 154.9187 35.3085 -82.3956 -94.898 145.4918 27.7877 -1.8758 -133.9276 92.533 -111.2817 116.6665 -16.8729 88.5043 -153.4725 -149.3148 -31.2916 -54.602 63.4212 39.2259 -58.4323 -176.802 70.7212 -51.1394 72.8358 -48.6585 -153.895 16.8775 131.0444 37.5625 -75.5333 160.7556 47.6597 29.0396 145.3088 -83.2929 32.9763 -22.9081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0351935718 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0746,-.3212,1.249;1.7756,.7181,1.9076;.9178,.0171,-.0953;1.8437,-1.4988,1.3427;-.1998,-.7706,2.7453;-1.3877,.8768,1.5298;-.1959,-2.4507,-3.01;-1.2311,2.2496,.1614;-1.2664,-1.7578,.6612;-2.6339,1.0426,.6215;-1.1793,-2.1451,-.8271;.8442,-2.0729,-1.9173;1.8159,2.261,.9199;2.3967,2.6842,-.4304;-2.7816,-.9005,-.4449;-4.1829,-.2596,-.8014;-2.027,.5492,-2.0228;-.6154,.0378,-2.3542;.2814,2.7656,-.3631;-.7575,1.9322,-1.3972;3.0234,-1.9242,-1.5012;2.2008,-2.3363,-.2891;-.2519,-.5062,1.8234;-1.9852,1.5541,1.1477;-1.7975,-2.1016,-.0743;-.0528,-1.8583,-2.2695;1.738,2.9344,.2219;-3.2548,-.0494,-.6846;-1.1652,.8398,-2.3712;-.6795,2.6418,-.6544;2.3342,-2.5336,-1.2291; 0.000000 1.416151 0.000000 1.395002 2.288862 0.000000 1.409645 2.288819 2.285423 0.000000 2.016244 2.611594 3.152568 2.583349 0.000000 2.752575 3.189700 2.948725 4.014979 2.366910 0.000000 4.928249 6.173437 3.978196 4.900184 5.995568 5.753468 0.000000 3.620523 3.799371 3.109272 4.990058 4.106360 1.944711 5.763870 0.000000 2.808785 4.115494 2.914280 3.194363 2.540805 2.776676 3.886374 4.038578 0.000000 4.000763 4.604643 3.765567 5.198763 3.704412 1.550965 5.597740 1.906951 3.116628 0.000000 3.566044 4.940479 3.099755 3.776785 3.951099 3.838004 2.413590 4.504802 1.540373 3.791510 0.000000 3.625839 4.825688 2.773678 3.457751 4.952419 5.056135 1.555181 5.226067 3.347063 5.314967 2.299657 0.000000 2.706622 1.832425 2.621525 3.783678 4.072597 3.542707 6.456939 3.139992 5.071291 4.623180 5.606890 5.270369 0.000000 3.687883 3.117261 3.068010 4.576820 5.363065 4.629275 6.304214 3.701302 5.860068 5.395143 6.022203 5.220223 1.529588 0.000000 4.251473 5.377977 3.827514 4.994676 4.106100 3.000214 3.958412 3.562999 2.062576 2.221399 2.064599 4.085270 5.744133 6.298019 0.000000 5.643431 6.618002 5.156704 6.515499 5.357690 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5.147009 2.838344 0.000000 3.475604 2.706327 3.096094 4.543191 4.912941 3.993840 6.591890 3.006458 5.513230 4.800856 5.914646 5.491687 0.978328 0.961504 6.039418 6.906398 5.075097 4.663043 1.597759 3.190597 5.488611 5.184859 4.327433 4.062672 6.103622 5.708813 0.000000 4.794735 5.751849 4.185009 5.744788 4.788399 3.092830 4.574668 3.246790 3.006593 1.861782 2.997672 4.782867 5.899566 6.657872 1.001927 0.961760 1.903991 3.138970 4.604957 3.313614 6.844951 5.997474 4.047387 2.788223 2.619192 4.043749 5.982431 0.000000 4.369850 5.146308 3.101996 5.261549 5.485652 3.902741 3.399504 2.875415 3.916453 3.342603 3.271493 3.455053 4.695612 4.858764 3.033676 3.582852 0.976247 0.978599 3.151909 1.517771 5.240388 4.980269 4.527391 3.664325 3.689175 2.821945 4.514162 2.828524 0.000000 3.876685 3.952858 3.004835 5.173696 4.908566 2.954443 5.542474 1.046151 4.531355 2.873646 4.722967 4.979301 3.001191 3.242732 4.144534 4.625216 2.854694 3.123369 1.007909 1.033173 6.043166 5.594005 4.074978 2.511597 4.812873 4.725764 2.596913 3.781996 2.534220 0.000000 3.512862 4.491896 3.121593 2.749613 4.998897 5.683273 3.108706 5.995032 4.145955 6.367229 3.543574 1.718863 5.121090 5.567212 5.491565 6.973582 5.362769 3.999408 5.612584 5.291591 0.961721 0.975621 4.473211 6.315454 4.307540 2.702448 5.633150 6.190279 4.908959 5.878800 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4374,.4122,-.8252;-1.9764,1.7306,-.7201;-.7445,.1145,.3606;-2.5199,-.4958,-.9806;-.9266,.4565,-2.7765;1.018,1.2372,-1.5846;.3439,-3.4445,1.6421;1.5992,1.9167,.2116;.4355,-1.3244,-1.6949;2.4862,.8849,-1.2026;.6677,-2.33,-.5405;-.8071,-2.468,1.2509;-1.4299,2.6215,.6772;-1.4897,2.9759,2.1919;2.4702,-1.3299,-1.0393;4.0428,-1.1219,-1.0059;2.5684,-.6472,1.0958;1.2237,-1.1077,1.7098;.5195,2.3381,1.4061;1.5363,.9961,1.5687;-3.058,-2.027,1.7393;-2.6204,-1.7486,.2873;-.4929,.3086,-1.9302;1.8417,1.6205,-1.2101;1.0365,-2.0318,-1.3933;.176,-2.5793,1.2555;-.9255,3.02,1.4147;3.2119,-.7521,-.6931;1.938,-.4469,1.8138;1.4449,1.9729,1.2448;-2.5089,-2.3723,1.0292; 0.5029916 0.4629082 0.3613794 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.21D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 4.22115269e-01 -8.83776821e-01 7.20122474e-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 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 -0.002175247 -0.001802313 0.004503406 0.002604091 0.007182791 0.001750631 -0.002030729 0.003175251 -0.009342473 0.003562790 -0.007210715 -0.000440655 0.000993051 -0.000658551 0.001697590 0.001785714 -0.002868596 0.001139928 -0.000263272 -0.002023212 -0.003015661 0.001087801 0.000396560 -0.001267537 0.003001307 0.001947598 0.003614161 -0.001075413 -0.000610259 -0.000116133 0.001952862 -0.000502894 -0.001822447 0.002017143 -0.000604710 0.000159293 0.000933441 -0.003437708 0.003152614 0.002889306 0.000020298 -0.001703840 -0.000554580 -0.001930105 0.000288385 -0.003286639 -0.000530953 -0.000577363 -0.002348002 -0.000958815 0.000779867 0.001980395 -0.003313879 0.000014898 -0.001119217 0.000174188 -0.000724153 0.000843929 0.001030583 0.001496001 0.003271449 0.001369235 -0.001060975 -0.000204805 0.001124492 0.005318939 -0.005291855 -0.000267692 -0.001274540 -0.001004385 0.001285395 0.000729030 -0.001615655 -0.000663189 -0.000370893 -0.003547034 0.003803696 0.001872050 -0.001710775 0.001724407 -0.000141518 0.001234864 0.003366213 -0.001077668 0.000116539 0.000994781 -0.000949678 0.000083919 0.001035436 -0.000526955 -0.002130993 -0.001247335 -0.002104305 0.009342473 0.002430501 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99494740505 -1012.99494791140 -0.000000506347 -1012.99494790157 0.000000009828 -1012.99494792410 -0.000000022531 -1012.99494792420 -0.000000000096 -1012.99494792424 -0.000000000044 -1012.99494792 6 1.009874797969e+03 -4.640159912650e+03 1.498476466271e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT28954.800S Wed Mar 13 08:56:33 2024 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 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.839114 -0.403094 -0.385559 -0.398518 0.282087 0.348224 0.292493 0.455331 0.308098 0.344415 0.344233 0.435741 0.313684 0.267630 0.407785 0.320729 0.326953 0.378446 0.544756 0.447193 0.254860 0.306147 -0.750081 -0.593729 -0.582029 -0.786679 -0.605848 -0.793652 -0.608843 -0.740797 -0.569089 -0.00000 -24.64359 -24.64258 -24.63908 -19.18198 -19.15473 -19.14750 -19.14616 -19.14219 -19.13913 -19.13684 -19.13243 -19.12306 -6.85517 -1.19850 -1.15460 -1.15351 -1.08910 -1.04459 -1.04222 -1.03859 -1.03074 -1.02617 -1.02079 -1.01694 -1.00544 -0.59804 -0.58105 -0.57624 -0.56785 -0.56586 -0.56156 -0.55421 -0.54851 -0.54431 -0.53836 -0.52616 -0.50218 -0.49642 -0.46019 -0.44467 -0.44051 -0.43155 -0.42845 -0.41905 -0.41066 -0.40768 -0.40456 -0.39877 -0.38982 -0.38468 -0.38037 -0.36972 -0.36279 -0.35003 -0.34527 -0.34483 -0.33914 -0.33648 -0.33607 -0.32893 -0.32247 -0.01756 0.00341 0.00956 0.01567 0.03546 0.05727 0.06484 0.07305 0.08654 0.09392 0.10008 0.10704 0.11464 0.12317 0.12505 0.13731 0.14087 0.14156 0.15213 0.15654 0.16182 0.16315 0.16909 0.17751 0.18036 0.18402 0.18504 0.19514 0.19926 0.21207 0.21594 0.21776 0.22092 0.22258 0.22959 0.23538 0.24226 0.24718 0.24998 0.25518 0.25590 0.26331 0.26685 0.27296 0.27967 0.28486 0.28603 0.29198 0.29508 0.29757 0.30784 0.31012 0.31526 0.31861 0.32830 0.33779 0.34757 0.35293 0.36275 0.38155 0.38854 0.39714 0.40391 0.42685 0.43436 0.44253 0.44617 0.46218 0.47254 0.48035 0.49169 0.49719 0.50437 0.51313 0.51947 0.52336 0.53424 0.54590 0.54909 0.55650 0.56476 0.57072 0.58176 0.58560 0.59765 0.60388 0.61097 0.62397 0.63135 0.63942 0.64650 0.65717 0.66430 0.67790 0.69418 0.79386 0.93237 0.93780 0.95345 0.95825 0.96346 0.97411 0.97902 0.98843 0.99138 1.00336 1.01057 1.01650 1.02321 1.03489 1.04561 1.04909 1.05271 1.07045 1.07297 1.08078 1.08722 1.09255 1.10079 1.10757 1.11712 1.12355 1.15057 1.16245 1.19874 1.21399 1.22595 1.23505 1.24882 1.26457 1.28018 1.28627 1.29969 1.30319 1.32334 1.33814 1.34321 1.35536 1.36245 1.37305 1.38630 1.38962 1.39158 1.40516 1.41739 1.42766 1.43456 1.43898 1.44764 1.46268 1.46960 1.48404 1.49579 1.50539 1.52779 1.53017 1.54523 1.55988 1.57865 1.58940 1.60521 1.60816 1.61788 1.62148 1.63727 1.65131 1.66372 1.67850 1.70420 1.72091 1.72507 1.73211 1.74620 1.76301 1.77014 1.79776 1.81422 1.82601 1.83337 1.85366 1.87635 1.94881 1.97148 2.00952 2.03043 2.03051 2.04167 2.05920 2.11567 2.16386 2.17556 2.18701 2.21939 2.22969 2.25886 2.27502 2.29681 2.30474 2.31069 2.32051 2.39592 2.39884 2.41035 2.43184 2.43866 2.45357 2.50608 2.52140 2.53531 2.54880 2.63122 2.64708 2.68041 2.68579 2.69238 2.70268 2.70543 2.73072 2.75130 2.80206 2.83557 2.85784 2.87303 2.88297 3.04513 3.05992 3.06953 3.10135 3.10688 3.11932 3.12230 3.12323 3.13445 3.14235 3.15289 3.16878 3.17602 3.17918 3.19213 3.19886 3.22966 3.27891 3.29729 3.29906 3.30544 3.31238 3.33466 3.33603 3.34583 3.35098 3.51504 3.54474 3.65509 3.66583 3.68205 3.69897 3.71419 3.74475 3.77356 3.78959 3.80930 3.81581 3.82384 3.84281 3.84831 3.85972 3.87542 3.88931 3.89609 3.90071 3.90837 3.91937 3.93059 3.93590 3.94505 3.94726 3.97649 3.97692 4.09951 4.23306 4.24758 4.36550 4.64979 4.68848 4.96625 4.98070 4.99526 4.99772 5.00418 5.01582 5.03788 5.10388 5.17618 5.32280 5.35315 5.37353 5.39002 5.40944 5.43337 5.47570 5.49708 5.57123 5.63844 5.63889 5.65502 5.65826 5.66622 5.72096 5.72540 5.74749 5.78273 6.34108 6.39275 6.40234 6.42449 6.48645 6.53539 6.59934 6.65318 6.67428 14.56244 49.85944 49.87618 49.89406 49.90064 49.91216 49.93136 49.94236 49.96056 49.97373 66.84563 66.84959 66.88060 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 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.804735 -0.386393 -0.372408 -0.379339 0.292695 0.354929 0.296989 0.447409 0.327143 0.340838 0.343158 0.424461 0.306142 0.284861 0.394895 0.324617 0.329662 0.401966 0.512230 0.461195 0.267941 0.304696 -0.741657 -0.616281 -0.613862 -0.770803 -0.627853 -0.772903 -0.641330 -0.697493 -0.600238 -0.00000 2.59167152e-01 -6.55226528e-01 8.60272792e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6587 -1.6654 2.1866 2.8264 -74.9455 -84.3938 -72.8509 -8.1607 -11.7618 -2.1771 2.4512 -6.9970 4.5458 -8.1607 -11.7618 -2.1771 33.9166 -35.8243 -3.5309 0.7247 -18.3497 8.2226 -37.6596 7.7706 40.2071 -1.8559 -1389.0328 -1550.5940 -746.2919 -96.1787 -169.4500 -95.4392 -73.0657 -41.5198 -4.8301 -541.7716 -380.0359 -351.3179 27.3769 -13.9011 -23.2957 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9949479 7.366E-9 1.901E-5 9.2763366,-9.3183035,0.0419669,5.3802034,-4.3138634,1.6746983 C01 [X(B1F3H18O9)] -0.0041153 -0.2139227 -1.0912281 0.000002143 -0.000013261 0.000057837 -0.000021243 -0.000018803 -0.000035875 0.000000951 0.000005529 -0.000002905 -0.000029328 0.000026583 -0.000017295 -0.000009194 0.000007008 -0.000004238 -0.000028827 0.000026944 0.000002128 -0.000017908 0.000017167 0.000006507 -0.000024672 0.000000212 -0.000006526 -0.000025125 -0.000017262 -0.000040491 0.000009627 0.000009654 -0.000036218 -0.000022848 -0.000000933 0.000011329 -0.000006475 0.000012588 -0.000013066 -0.000005937 0.000006169 0.000003892 -0.000009232 0.000005863 0.000007498 -0.000017629 0.000020366 -0.000012254 0.000010990 0.000003465 0.000005250 -0.000003607 0.000016804 0.000007031 0.000001121 0.000009970 -0.000018724 -0.000002331 -0.000010623 0.000001702 -0.000000929 0.000006107 -0.000001904 -0.000008194 -0.000001477 -0.000002253 0.000025234 -0.000021601 0.000018913 0.000065810 -0.000003750 0.000006655 0.000027614 -0.000025891 0.000028167 0.000024373 0.000005416 0.000020592 0.000046467 -0.000031543 0.000000299 0.000026549 -0.000008633 -0.000009005 0.000011882 -0.000021992 0.000013124 0.000009870 -0.000027076 0.000005918 -0.000012016 0.000003505 0.000003320 -0.000017135 0.000019495 0.000000593 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0273,-.3296,1.2382;1.7404,.7386,1.8629;.7962,.0102,-.1057;1.838,-1.4956,1.2981;-.167,-.8318,2.7848;-1.3967,.8211,1.5327;-.2055,-2.4268,-3.0299;-1.1634,2.2183,.1118;-1.2527,-1.6714,.708;-2.6476,1.0447,.6322;-1.1694,-2.1035,-.7766;.8361,-2.0073,-1.9479;1.8847,2.1759,.8842;2.5561,3.0068,-.2483;-2.8732,-.8852,-.4435;-4.2743,-.2532,-.837;-2.0693,.5002,-2.0147;-.6687,-.0683,-2.3497;.3322,2.7155,-.4235;-.7218,1.8519,-1.4257;3.1432,-2.0629,-1.5314;2.2352,-2.2011,-.293;-.2674,-.5482,1.8706;-1.9593,1.5226,1.1366;-1.7869,-2.0331,-.0244;-.0788,-1.8339,-2.2824;1.7531,2.93,.2749;-3.3447,-.0421,-.7092;-1.1947,.7568,-2.3643;-.6266,2.5877,-.7067;2.3264,-2.469,-1.2266; Gaussian 16 GINC-CIBELES2-002 LAMSABHI Optimization 9-agua-BF3/ CONF110 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0273,-.3296,1.2382;1.7404,.7386,1.8629;.7962,.0102,-.1057;1.838,-1.4956,1.2981;-.167,-.8318,2.7848;-1.3967,.8211,1.5327;-.2055,-2.4268,-3.0299;-1.1634,2.2183,.1118;-1.2527,-1.6714,.708;-2.6476,1.0447,.6322;-1.1694,-2.1035,-.7766;.8361,-2.0073,-1.9479;1.8847,2.1759,.8842;2.5561,3.0068,-.2483;-2.8732,-.8852,-.4435;-4.2743,-.2532,-.837;-2.0693,.5002,-2.0147;-.6687,-.0683,-2.3497;.3322,2.7155,-.4235;-.7218,1.8519,-1.4257;3.1432,-2.0629,-1.5314;2.2352,-2.2011,-.293;-.2674,-.5483,1.8706;-1.9593,1.5226,1.1366;-1.7869,-2.0331,-.0244;-.0788,-1.8339,-2.2824;1.7531,2.93,.2749;-3.3447,-.0421,-.7092;-1.1947,.7568,-2.3643;-.6266,2.5877,-.7067;2.3264,-2.469,-1.2266; Optimization 9-agua-BF3/ CONF110 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF110/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 R31 R32 R33 R34 1 1 1 1 2 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 13 22 23 23 24 26 24 30 25 24 28 25 26 26 31 27 27 25 28 28 28 29 26 29 27 30 29 30 31 31 1.4282 1.4053 1.4214 1.4573 1.7449 1.7852 0.9624 1.8068 0.9827 0.9624 1.4723 1.0462 0.976 0.978 1.8618 0.9758 1.8787 0.9895 1.7189 0.9783 0.9615 1.635 1.0019 0.9618 1.904 0.9762 1.8627 0.9786 1.5978 1.0079 1.5178 1.0332 0.9617 0.9756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A42 A43 A44 A45 2 2 2 3 3 4 1 1 24 28 26 4 1 1 5 6 6 8 9 9 11 7 7 7 11 11 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 2 4 10 17 18 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 13 22 28 29 29 31 5 6 6 8 10 10 11 15 15 11 12 18 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 108.6346 108.0786 111.4698 109.4162 107.767 111.4268 114.3316 114.4236 156.9707 157.0117 165.9146 169.1919 111.3305 111.1257 117.7802 107.9607 105.184 104.6218 105.0004 107.2049 105.8665 117.2376 106.039 120.9424 103.9249 88.9195 118.1087 106.7473 106.7605 121.03 97.12 125.8597 94.4114 107.7833 96.0967 128.2301 104.7468 104.314 115.5747 108.2406 104.2281 111.9345 119.3392 104.2838 105.4738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 23 24 25 26 2 25 27 29 23 24 25 26 2 25 27 29 6 8 11 12 13 15 19 20 6 8 11 12 13 15 19 20 24 30 26 31 27 28 30 30 24 30 26 31 27 28 30 30 13 1 1 1 7 6 1 1 13 1 1 1 7 6 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.8894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.5766 176.5925 178.4745 171.3921 170.3103 176.765 182.3509 167.3508 171.5652 192.4193 171.9921 169.6081 170.2768 170.6425 193.2972 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 D63 D64 D65 D66 3 4 23 2 3 23 2 2 3 3 4 4 1 1 1 1 1 5 5 6 6 10 10 28 28 24 24 24 9 9 9 15 15 15 9 9 9 11 11 11 7 7 11 11 18 18 29 29 29 28 28 29 29 29 26 26 13 13 14 14 17 17 18 18 4 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 23 23 23 23 24 24 24 24 10 10 10 10 10 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 17 17 17 17 17 18 18 18 18 18 27 27 27 27 29 29 29 29 22 22 2 2 2 4 4 4 23 23 23 23 23 23 27 27 22 24 24 24 24 30 30 30 30 24 24 28 28 28 26 26 26 26 26 26 28 28 28 28 28 28 31 31 31 31 31 31 28 28 28 29 29 26 26 26 29 29 30 30 30 30 30 30 30 30 31 31 13 13 13 22 22 22 5 6 5 6 5 6 14 19 31 8 10 8 10 19 20 19 20 6 8 15 16 17 7 12 18 7 12 18 10 16 17 10 16 17 21 22 21 22 21 22 10 15 16 18 20 7 11 12 17 20 8 20 8 20 8 19 8 19 12 21 8.6269 127.2546 -109.9715 -121.0124 -2.8836 116.1874 -63.9746 69.4412 176.9093 -49.6748 56.8601 -169.724 -96.8145 31.9586 -10.533 8.3952 116.2655 139.9991 -112.1306 -41.3605 76.3702 -151.4543 -33.7235 -66.102 47.5398 63.9031 -178.0585 -32.8152 154.9187 35.3085 -82.3956 -94.898 145.4918 27.7877 -1.8758 -133.9276 92.533 -111.2817 116.6665 -16.8729 88.5043 -153.4725 -149.3148 -31.2916 -54.602 63.4212 39.2259 -58.4323 -176.802 70.7212 -51.1394 72.8358 -48.6585 -153.895 16.8775 131.0444 37.5625 -75.5333 160.7556 47.6597 29.0396 145.3088 -83.2929 32.9763 -22.9081 103.6121 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00024 0.00047 0.00087 0.00110 0.00120 0.00235 0.00256 0.00323 0.00355 0.00366 0.00456 0.00559 0.00581 0.00610 0.00698 0.00724 0.00785 0.00858 0.00895 0.01045 0.01108 0.01169 0.01215 0.01253 0.01280 0.01411 0.01467 0.01546 0.01599 0.01683 0.01709 0.01760 0.01888 0.02017 0.02088 0.02221 0.02373 0.02377 0.02629 0.02746 0.02800 0.03002 0.03115 0.03272 0.03556 0.03868 0.04113 0.04386 0.04683 0.04754 0.05117 0.05785 0.05905 0.06030 0.06516 0.06790 0.06987 0.07278 0.07844 0.08756 0.10378 0.12941 0.13696 0.15588 0.23066 0.25124 0.26235 0.28596 0.31416 0.37589 0.38820 0.38930 0.43470 0.44042 0.45205 0.45880 0.46816 0.47475 0.47555 0.47910 0.48949 0.53741 0.53881 0.54082 0.54146 0.54260 Angle between quadratic step and forces= 74.73 degrees. 1 2 3 0.00086662 0.00000115 0.00000000 0.00000152 0.00000020 0.00000020 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 R31 R32 R33 R34 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 A58 A59 A60 A61 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 D63 D64 D65 D66 2.69896 2.65569 2.68612 2.75395 3.29740 3.37355 1.81863 3.41437 1.85696 1.81875 2.78231 1.97694 1.84430 1.84817 3.51826 1.84398 3.55023 1.86981 3.24818 1.84877 1.81698 3.08979 1.89337 1.81746 3.59802 1.84484 3.51999 1.84928 3.01933 1.90467 2.86817 1.95241 1.81739 1.84366 1.89603 1.88633 1.94552 1.90967 1.88089 1.94476 1.99546 1.99707 2.73966 2.74037 2.89576 2.95296 1.94308 1.93951 2.05565 1.88427 1.83581 1.82599 1.83260 1.87108 1.84772 2.04618 1.85073 2.11084 1.81383 1.55194 2.06139 1.86309 1.86332 2.11237 1.69506 2.19667 1.64779 1.88117 1.67720 2.23804 1.82818 1.82062 2.01716 1.88915 1.81912 1.95363 2.08286 1.82010 1.84087 3.06985 3.09930 3.08212 3.11497 2.99136 2.97247 3.08513 3.18262 2.92082 2.99438 3.35835 3.00183 2.96022 2.97189 2.97827 3.37367 0.15057 2.22101 -1.91936 -2.11207 -0.05033 2.02785 -1.11657 1.21198 3.08765 -0.86699 0.99240 -2.96224 -1.68973 0.55778 -0.18384 0.14652 2.02922 2.44345 -1.95705 -0.72188 1.33291 -2.64338 -0.58859 -1.15370 0.82973 1.11532 -3.10771 -0.57273 2.70384 0.61625 -1.43807 -1.65628 2.53931 0.48499 -0.03274 -2.33748 1.61501 -1.94223 2.03621 -0.29449 1.54469 -2.67860 -2.60604 -0.54614 -0.95299 1.10691 0.68462 -1.01984 -3.08578 1.23432 -0.89255 1.27122 -0.84925 -2.68597 0.29457 2.28716 0.65559 -1.31831 2.80571 0.83182 0.50684 2.53612 -1.45373 0.57554 -0.39982 1.80837 -0.00004 0.00000 -0.00003 -0.00004 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00005 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 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 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3.24778 1.84876 1.81694 3.08985 1.89330 1.81744 3.59835 1.84481 3.52013 1.84927 3.01967 1.90461 2.86860 1.95231 1.81738 1.84367 1.89587 1.88635 1.94565 1.90966 1.88086 1.94480 1.99583 1.99794 2.74121 2.74023 2.89565 2.95105 1.94331 1.93946 2.05574 1.88471 1.83583 1.82508 1.83258 1.87092 1.84752 2.04604 1.85101 2.11021 1.81447 1.55230 2.06108 1.86333 1.86358 2.11347 1.69557 2.19589 1.64760 1.88121 1.67753 2.23847 1.82826 1.82025 2.01742 1.88905 1.81923 1.95337 2.08193 1.82078 1.84086 3.06973 3.09926 3.08200 3.11470 2.99151 2.97228 3.08520 3.18254 2.92026 2.99453 3.35830 3.00216 2.96003 2.97187 2.97811 3.37372 0.15109 2.22144 -1.91879 -2.11002 -0.04847 2.02969 -1.11613 1.21268 3.08822 -0.86615 0.99298 -2.96139 -1.69294 0.55639 -0.18391 0.14560 2.02729 2.44292 -1.95857 -0.72115 1.33338 -2.64246 -0.58794 -1.15324 0.83031 1.11482 -3.10812 -0.57358 2.70422 0.61589 -1.43825 -1.65615 2.53870 0.48457 -0.03229 -2.33638 1.61528 -1.94162 2.03748 -0.29405 1.54618 -2.67727 -2.60422 -0.54448 -0.95042 1.10932 0.68480 -1.02017 -3.08672 1.23425 -0.89277 1.27276 -0.84757 -2.68518 0.29318 2.28550 0.65632 -1.31754 2.80798 0.83412 0.50685 2.53593 -1.45367 0.57541 -0.40169 1.80578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.005521 0.000866 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.985170e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1118.8490848041 31 31 31 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) -0.0353843177 0.000000 1.428226 0.000000 1.405330 2.301623 0.000000 1.421435 2.306576 2.307280 0.000000 2.017493 2.637071 3.160905 2.582801 0.000000 2.699330 3.155532 2.854910 3.985631 2.410723 0.000000 4.912716 6.143754 3.936149 4.875921 6.029574 5.725770 0.000000 3.543954 3.699725 2.960223 4.920252 4.176161 2.006408 5.688977 0.000000 2.698163 4.012604 2.772726 3.151444 2.489336 2.629330 3.954609 3.936181 0.000000 3.969954 4.567601 3.670740 5.197781 3.782531 1.557421 5.605870 1.962463 3.054269 0.000000 3.468697 4.848899 2.963370 3.703858 3.912231 3.733302 2.472026 4.412177 1.548437 3.752426 0.000000 3.605919 4.783303 2.732323 3.435459 4.978579 5.009914 1.559341 5.108386 3.395533 5.301634 2.324487 0.000000 2.671730 1.744910 2.618187 3.695126 4.107058 3.608832 6.393230 3.144659 4.967540 4.678112 5.513542 5.159382 0.000000 3.959639 3.204310 3.478086 4.814495 5.599071 4.855290 6.699758 3.819090 6.107967 5.630576 6.346133 5.566655 1.556832 0.000000 4.283751 5.407555 3.792137 5.059732 4.212802 2.999444 4.022739 3.586611 2.137731 2.220925 2.120836 4.157030 5.811242 6.683007 0.000000 5.693773 6.667074 5.129729 6.592597 5.506487 3.879411 5.107695 4.084887 3.678082 2.547367 3.614909 5.516063 6.840743 7.591280 1.586647 0.000000 4.567122 5.441163 3.477839 5.497707 5.331704 3.624750 3.615496 2.879974 3.577092 2.763464 3.020239 3.838382 5.181207 5.549458 2.243715 2.610845 0.000000 3.977190 4.919488 2.681022 4.650547 5.215099 4.048930 2.497902 3.395926 3.501489 3.747866 2.620533 2.487045 4.691955 4.926592 3.026644 3.914401 1.548252 0.000000 3.538004 3.334562 2.763189 4.792245 4.808902 3.225638 5.790132 1.664452 4.799759 3.575671 5.059898 4.988244 2.100354 2.249702 4.820811 5.495790 3.634050 3.530144 0.000000 3.861973 4.256439 2.727392 5.017749 5.023719 3.204704 4.598542 1.641094 4.153081 2.931766 4.033169 4.194350 3.497787 3.669419 3.617277 4.171054 1.997337 2.131583 1.691540 0.000000 3.892633 4.619298 3.440790 3.167309 5.576997 6.190058 3.686663 6.290916 4.948970 6.918943 4.378364 2.345066 5.038534 5.262439 6.226349 7.666593 5.828667 4.379368 5.653596 5.502292 0.000000 2.702942 3.678875 2.644867 1.785206 4.137378 5.065229 3.674031 5.589681 3.667109 5.935647 3.440148 2.175735 4.546031 5.217931 5.277235 6.816391 5.365578 4.148653 5.273644 5.143253 1.541883 0.000000 1.457328 2.384799 2.312717 2.378607 0.962375 1.806807 5.248557 3.398525 1.893169 3.120308 3.200027 4.234059 3.609083 5.010002 3.501243 4.844933 4.409217 4.266408 4.034187 4.102764 5.049749 3.698026 0.000000 3.515800 3.851033 3.379872 4.853400 3.387015 0.982661 6.002746 1.472333 3.299221 0.978009 4.175268 5.457872 3.907299 4.950720 3.021484 3.522404 3.314741 4.043616 3.017942 2.864469 6.783077 5.788177 2.773070 0.000000 3.523621 4.866871 3.294604 3.895861 3.458098 3.274615 3.418948 4.299102 0.975963 3.262629 0.975794 3.252835 5.658825 6.656783 1.635047 3.164767 3.234046 3.243175 5.215357 4.265154 5.155409 4.034534 2.846872 3.744440 0.000000 3.985138 5.206830 2.984041 4.075407 5.166075 4.831190 0.962440 4.829968 3.216659 4.835245 1.878701 0.989460 5.473667 5.874702 3.477065 4.710604 3.079229 1.862701 4.931690 3.838220 3.316313 3.073649 4.351529 5.147009 2.838344 0.000000 3.475604 2.706327 3.096094 4.543191 4.912941 3.993840 6.591890 3.006458 5.513230 4.800856 5.914646 5.491687 0.978328 0.961504 6.039418 6.906398 5.075097 4.663043 1.597759 3.190597 5.488611 5.184859 4.327433 4.062672 6.103622 5.708813 0.000000 4.794735 5.751849 4.185009 5.744788 4.788399 3.092830 4.574668 3.246790 3.006593 1.861782 2.997672 4.782867 5.899566 6.657872 1.001927 0.961760 1.903991 3.138970 4.604957 3.313614 6.844951 5.997474 4.047387 2.788223 2.619192 4.043749 5.982431 0.000000 4.369850 5.146308 3.101996 5.261549 5.485652 3.902741 3.399504 2.875415 3.916453 3.342603 3.271493 3.455053 4.695612 4.858764 3.033676 3.582852 0.976247 0.978599 3.151909 1.517771 5.240388 4.980269 4.527391 3.664325 3.689175 2.821945 4.514162 2.828524 0.000000 3.876685 3.952858 3.004835 5.173696 4.908566 2.954443 5.542474 1.046151 4.531355 2.873646 4.722967 4.979301 3.001191 3.242732 4.144534 4.625216 2.854694 3.123369 1.007909 1.033173 6.043166 5.594005 4.074978 2.511597 4.812873 4.725764 2.596913 3.781996 2.534220 0.000000 3.512862 4.491896 3.121593 2.749613 4.998897 5.683273 3.108706 5.995032 4.145955 6.367229 3.543574 1.718863 5.121090 5.567212 5.491565 6.973582 5.362769 3.999408 5.612584 5.291591 0.961721 0.975621 4.473211 6.315454 4.307540 2.702448 5.633150 6.190279 4.908959 5.878800 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4374,.4122,-.8252;-1.9764,1.7306,-.7201;-.7445,.1145,.3606;-2.5199,-.4958,-.9806;-.9266,.4565,-2.7765;1.018,1.2372,-1.5846;.3439,-3.4445,1.6421;1.5992,1.9167,.2116;.4355,-1.3244,-1.6949;2.4862,.8849,-1.2026;.6677,-2.33,-.5405;-.8071,-2.468,1.2509;-1.4299,2.6215,.6772;-1.4897,2.9759,2.1919;2.4702,-1.3299,-1.0393;4.0428,-1.1219,-1.0059;2.5684,-.6472,1.0958;1.2237,-1.1077,1.7098;.5195,2.3381,1.4061;1.5363,.9961,1.5687;-3.058,-2.027,1.7393;-2.6204,-1.7486,.2873;-.4929,.3086,-1.9302;1.8417,1.6205,-1.2101;1.0365,-2.0318,-1.3933;.176,-2.5793,1.2555;-.9255,3.02,1.4147;3.2119,-.7521,-.6931;1.938,-.4469,1.8138;1.4449,1.9729,1.2448;-2.5089,-2.3723,1.0292; 0.5029916 0.4629082 0.3613794 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= 394 RedAO= T EigKep= 1.21D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99494792427 -1012.99494792 1 1.009874786852e+03 -4.640159901781e+03 1.498476466518e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 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= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.36% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.45D+01 9.33D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.71D+00 2.00D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.31D-02 1.85D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 8.71D-05 8.76D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.49D-07 2.59D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.57D-10 1.02D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.10D-13 2.87D-08. 1 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.18D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.450 -2.019 93.142 -1.983 -0.432 89.561 113.520 -2.752 108.281 -1.243 -0.997 110.692 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9759.800S Wed Mar 13 09:16:58 2024 -24.64359 -24.64258 -24.63908 -19.18198 -19.15473 -19.14750 -19.14616 -19.14219 -19.13913 -19.13684 -19.13244 -19.12306 -6.85517 -1.19850 -1.15460 -1.15351 -1.08910 -1.04459 -1.04222 -1.03859 -1.03074 -1.02617 -1.02079 -1.01694 -1.00544 -0.59804 -0.58105 -0.57624 -0.56785 -0.56586 -0.56156 -0.55421 -0.54851 -0.54431 -0.53836 -0.52616 -0.50218 -0.49642 -0.46019 -0.44467 -0.44051 -0.43155 -0.42845 -0.41905 -0.41066 -0.40768 -0.40456 -0.39877 -0.38982 -0.38468 -0.38037 -0.36972 -0.36279 -0.35003 -0.34527 -0.34483 -0.33914 -0.33648 -0.33607 -0.32893 -0.32247 -0.01756 0.00341 0.00956 0.01567 0.03546 0.05727 0.06484 0.07305 0.08654 0.09392 0.10008 0.10704 0.11464 0.12317 0.12505 0.13731 0.14087 0.14156 0.15213 0.15654 0.16182 0.16315 0.16909 0.17751 0.18036 0.18402 0.18504 0.19514 0.19926 0.21207 0.21594 0.21776 0.22092 0.22258 0.22959 0.23538 0.24226 0.24718 0.24998 0.25518 0.25590 0.26331 0.26685 0.27296 0.27967 0.28486 0.28603 0.29198 0.29508 0.29757 0.30784 0.31012 0.31526 0.31861 0.32830 0.33779 0.34757 0.35293 0.36275 0.38155 0.38854 0.39714 0.40391 0.42685 0.43436 0.44253 0.44617 0.46218 0.47254 0.48035 0.49169 0.49719 0.50437 0.51313 0.51947 0.52336 0.53424 0.54590 0.54909 0.55650 0.56476 0.57072 0.58176 0.58560 0.59765 0.60388 0.61097 0.62397 0.63135 0.63942 0.64650 0.65717 0.66430 0.67790 0.69418 0.79386 0.93237 0.93780 0.95345 0.95825 0.96346 0.97411 0.97902 0.98843 0.99138 1.00336 1.01057 1.01650 1.02321 1.03489 1.04561 1.04909 1.05271 1.07045 1.07297 1.08078 1.08722 1.09255 1.10079 1.10757 1.11712 1.12355 1.15057 1.16245 1.19874 1.21399 1.22595 1.23505 1.24882 1.26457 1.28018 1.28627 1.29969 1.30319 1.32334 1.33815 1.34321 1.35536 1.36245 1.37305 1.38630 1.38962 1.39158 1.40516 1.41739 1.42766 1.43456 1.43898 1.44764 1.46268 1.46960 1.48404 1.49579 1.50539 1.52779 1.53017 1.54523 1.55988 1.57865 1.58940 1.60521 1.60816 1.61788 1.62148 1.63727 1.65131 1.66372 1.67850 1.70420 1.72091 1.72507 1.73211 1.74620 1.76301 1.77014 1.79776 1.81422 1.82601 1.83337 1.85366 1.87635 1.94881 1.97148 2.00952 2.03043 2.03051 2.04167 2.05920 2.11567 2.16386 2.17556 2.18701 2.21939 2.22969 2.25886 2.27502 2.29681 2.30474 2.31069 2.32051 2.39592 2.39884 2.41035 2.43184 2.43866 2.45357 2.50608 2.52140 2.53531 2.54880 2.63122 2.64708 2.68041 2.68579 2.69238 2.70268 2.70543 2.73072 2.75130 2.80206 2.83557 2.85784 2.87303 2.88297 3.04513 3.05992 3.06953 3.10135 3.10688 3.11932 3.12230 3.12323 3.13445 3.14235 3.15289 3.16878 3.17602 3.17918 3.19213 3.19886 3.22966 3.27891 3.29729 3.29906 3.30544 3.31238 3.33466 3.33603 3.34583 3.35098 3.51504 3.54474 3.65509 3.66583 3.68205 3.69897 3.71419 3.74475 3.77356 3.78959 3.80930 3.81581 3.82384 3.84281 3.84831 3.85972 3.87542 3.88931 3.89609 3.90071 3.90837 3.91937 3.93059 3.93590 3.94505 3.94726 3.97649 3.97692 4.09951 4.23306 4.24758 4.36550 4.64979 4.68848 4.96625 4.98070 4.99526 4.99772 5.00418 5.01582 5.03788 5.10388 5.17618 5.32280 5.35315 5.37353 5.39002 5.40944 5.43337 5.47570 5.49708 5.57123 5.63844 5.63889 5.65502 5.65826 5.66622 5.72096 5.72540 5.74749 5.78273 6.34108 6.39275 6.40234 6.42449 6.48645 6.53539 6.59934 6.65318 6.67428 14.56244 49.85944 49.87618 49.89406 49.90064 49.91216 49.93136 49.94236 49.96056 49.97373 66.84563 66.84959 66.88060 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 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.804735 -0.386393 -0.372408 -0.379339 0.292695 0.354929 0.296989 0.447409 0.327143 0.340838 0.343158 0.424461 0.306142 0.284861 0.394895 0.324617 0.329662 0.401966 0.512230 0.461195 0.267940 0.304695 -0.741657 -0.616281 -0.613862 -0.770803 -0.627853 -0.772903 -0.641329 -0.697493 -0.600238 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.804735 -0.386393 -0.372408 -0.379339 -0.448963 0.079485 0.056439 -0.049353 -0.036850 -0.053390 0.090298 0.723341 -0.027602 -0.00000 2.59166923e-01 -6.55225784e-01 8.60273241e-01 9.74497066e+01 -2.01915737e+00 9.31423163e+01 -1.98327662e+00 -4.32337491e-01 8.95607637e+01 -4.1040 -1.3729 -0.0005 0.0008 0.0010 4.1164 38.9599 41.4702 57.3878 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 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.9559 41.4668 57.3836 73.3784 75.5148 78.6618 82.1583 95.3662 106.4525 116.5772 141.7384 150.1164 159.3029 173.3220 180.9637 183.6491 203.5084 212.2043 221.7419 231.7565 238.0703 283.3044 297.5283 312.3802 321.1481 335.6629 352.9263 357.4230 368.9392 390.0616 400.1778 422.3354 448.4373 456.0636 487.0323 491.4914 509.5812 518.7249 581.9052 621.3250 647.8373 669.7564 681.0458 691.3381 703.5421 744.3725 763.5142 780.2462 799.5115 856.2879 929.9849 940.5858 955.5884 976.1041 1004.4281 1054.1009 1056.8617 1107.2988 1178.0430 1374.6215 1635.2479 1642.3565 1648.1572 1678.1754 1703.8014 1714.6946 1732.8122 1744.6956 1843.3568 2351.9724 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF110 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1118.8490848041 31 31 31 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) -0.0353843177 0.000000 1.428226 0.000000 1.405330 2.301623 0.000000 1.421435 2.306576 2.307280 0.000000 2.017493 2.637071 3.160905 2.582801 0.000000 2.699330 3.155532 2.854910 3.985631 2.410723 0.000000 4.912716 6.143754 3.936149 4.875921 6.029574 5.725770 0.000000 3.543954 3.699725 2.960223 4.920252 4.176161 2.006408 5.688977 0.000000 2.698163 4.012604 2.772726 3.151444 2.489336 2.629330 3.954609 3.936181 0.000000 3.969954 4.567601 3.670740 5.197781 3.782531 1.557421 5.605870 1.962463 3.054269 0.000000 3.468697 4.848899 2.963370 3.703858 3.912231 3.733302 2.472026 4.412177 1.548437 3.752426 0.000000 3.605919 4.783303 2.732323 3.435459 4.978579 5.009914 1.559341 5.108386 3.395533 5.301634 2.324487 0.000000 2.671730 1.744910 2.618187 3.695126 4.107058 3.608832 6.393230 3.144659 4.967540 4.678112 5.513542 5.159382 0.000000 3.959639 3.204310 3.478086 4.814495 5.599071 4.855290 6.699758 3.819090 6.107967 5.630576 6.346133 5.566655 1.556832 0.000000 4.283751 5.407555 3.792137 5.059732 4.212802 2.999444 4.022739 3.586611 2.137731 2.220925 2.120836 4.157030 5.811242 6.683007 0.000000 5.693773 6.667074 5.129729 6.592597 5.506487 3.879411 5.107695 4.084887 3.678082 2.547367 3.614909 5.516063 6.840743 7.591280 1.586647 0.000000 4.567122 5.441163 3.477839 5.497707 5.331704 3.624750 3.615496 2.879974 3.577092 2.763464 3.020239 3.838382 5.181207 5.549458 2.243715 2.610845 0.000000 3.977190 4.919488 2.681022 4.650547 5.215099 4.048930 2.497902 3.395926 3.501489 3.747866 2.620533 2.487045 4.691955 4.926592 3.026644 3.914401 1.548252 0.000000 3.538004 3.334562 2.763189 4.792245 4.808902 3.225638 5.790132 1.664452 4.799759 3.575671 5.059898 4.988244 2.100354 2.249702 4.820811 5.495790 3.634050 3.530144 0.000000 3.861973 4.256439 2.727392 5.017749 5.023719 3.204704 4.598542 1.641094 4.153081 2.931766 4.033169 4.194350 3.497787 3.669419 3.617277 4.171054 1.997337 2.131583 1.691540 0.000000 3.892633 4.619298 3.440790 3.167309 5.576997 6.190058 3.686663 6.290916 4.948970 6.918943 4.378364 2.345066 5.038534 5.262439 6.226349 7.666593 5.828667 4.379368 5.653596 5.502292 0.000000 2.702942 3.678875 2.644867 1.785206 4.137378 5.065229 3.674031 5.589681 3.667109 5.935647 3.440148 2.175735 4.546031 5.217931 5.277235 6.816391 5.365578 4.148653 5.273644 5.143253 1.541883 0.000000 1.457328 2.384799 2.312717 2.378607 0.962375 1.806807 5.248557 3.398525 1.893169 3.120308 3.200027 4.234059 3.609083 5.010002 3.501243 4.844933 4.409217 4.266408 4.034187 4.102764 5.049749 3.698026 0.000000 3.515800 3.851033 3.379872 4.853400 3.387015 0.982661 6.002746 1.472333 3.299221 0.978009 4.175268 5.457872 3.907299 4.950720 3.021484 3.522404 3.314741 4.043616 3.017942 2.864469 6.783077 5.788177 2.773070 0.000000 3.523621 4.866871 3.294604 3.895861 3.458098 3.274615 3.418948 4.299102 0.975963 3.262629 0.975794 3.252835 5.658825 6.656783 1.635047 3.164767 3.234046 3.243175 5.215357 4.265154 5.155409 4.034534 2.846872 3.744440 0.000000 3.985138 5.206830 2.984041 4.075407 5.166075 4.831190 0.962440 4.829968 3.216659 4.835245 1.878701 0.989460 5.473667 5.874702 3.477065 4.710604 3.079229 1.862701 4.931690 3.838220 3.316313 3.073649 4.351529 5.147009 2.838344 0.000000 3.475604 2.706327 3.096094 4.543191 4.912941 3.993840 6.591890 3.006458 5.513230 4.800856 5.914646 5.491687 0.978328 0.961504 6.039418 6.906398 5.075097 4.663043 1.597759 3.190597 5.488611 5.184859 4.327433 4.062672 6.103622 5.708813 0.000000 4.794735 5.751849 4.185009 5.744788 4.788399 3.092830 4.574668 3.246790 3.006593 1.861782 2.997672 4.782867 5.899566 6.657872 1.001927 0.961760 1.903991 3.138970 4.604957 3.313614 6.844951 5.997474 4.047387 2.788223 2.619192 4.043749 5.982431 0.000000 4.369850 5.146308 3.101996 5.261549 5.485652 3.902741 3.399504 2.875415 3.916453 3.342603 3.271493 3.455053 4.695612 4.858764 3.033676 3.582852 0.976247 0.978599 3.151909 1.517771 5.240388 4.980269 4.527391 3.664325 3.689175 2.821945 4.514162 2.828524 0.000000 3.876685 3.952858 3.004835 5.173696 4.908566 2.954443 5.542474 1.046151 4.531355 2.873646 4.722967 4.979301 3.001191 3.242732 4.144534 4.625216 2.854694 3.123369 1.007909 1.033173 6.043166 5.594005 4.074978 2.511597 4.812873 4.725764 2.596913 3.781996 2.534220 0.000000 3.512862 4.491896 3.121593 2.749613 4.998897 5.683273 3.108706 5.995032 4.145955 6.367229 3.543574 1.718863 5.121090 5.567212 5.491565 6.973582 5.362769 3.999408 5.612584 5.291591 0.961721 0.975621 4.473211 6.315454 4.307540 2.702448 5.633150 6.190279 4.908959 5.878800 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4374,.4122,-.8252;-1.9764,1.7306,-.7201;-.7445,.1145,.3606;-2.5199,-.4958,-.9806;-.9266,.4565,-2.7765;1.018,1.2372,-1.5846;.3439,-3.4445,1.6421;1.5992,1.9167,.2116;.4355,-1.3244,-1.6949;2.4862,.8849,-1.2026;.6677,-2.33,-.5405;-.8071,-2.468,1.2509;-1.4299,2.6215,.6772;-1.4897,2.9759,2.1919;2.4702,-1.3299,-1.0393;4.0428,-1.1219,-1.0059;2.5684,-.6472,1.0958;1.2237,-1.1077,1.7098;.5195,2.3381,1.4061;1.5363,.9961,1.5687;-3.058,-2.027,1.7393;-2.6204,-1.7486,.2873;-.4929,.3086,-1.9302;1.8417,1.6205,-1.2101;1.0365,-2.0318,-1.3933;.176,-2.5793,1.2555;-.9255,3.02,1.4147;3.2119,-.7521,-.6931;1.938,-.4469,1.8138;1.4449,1.9729,1.2448;-2.5089,-2.3723,1.0292; 0.5029916 0.4629082 0.3613794 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= 394 RedAO= T EigKep= 1.21D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99494792425 -1012.99494792 1 1.009874802214e+03 -4.640159907466e+03 1.498476456841e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT90.800S Wed Mar 13 09:17:10 2024 -24.64359 -24.64258 -24.63908 -19.18198 -19.15473 -19.14750 -19.14616 -19.14219 -19.13913 -19.13684 -19.13243 -19.12306 -6.85517 -1.19850 -1.15460 -1.15351 -1.08910 -1.04459 -1.04222 -1.03859 -1.03074 -1.02617 -1.02079 -1.01694 -1.00544 -0.59804 -0.58105 -0.57624 -0.56785 -0.56586 -0.56156 -0.55421 -0.54851 -0.54431 -0.53836 -0.52616 -0.50218 -0.49642 -0.46019 -0.44467 -0.44051 -0.43155 -0.42845 -0.41905 -0.41066 -0.40768 -0.40456 -0.39877 -0.38982 -0.38468 -0.38037 -0.36972 -0.36279 -0.35003 -0.34527 -0.34483 -0.33914 -0.33648 -0.33607 -0.32893 -0.32247 -0.01756 0.00341 0.00956 0.01567 0.03546 0.05727 0.06484 0.07305 0.08654 0.09392 0.10008 0.10704 0.11464 0.12317 0.12505 0.13731 0.14087 0.14156 0.15213 0.15654 0.16182 0.16315 0.16909 0.17751 0.18036 0.18402 0.18504 0.19514 0.19926 0.21207 0.21594 0.21776 0.22092 0.22258 0.22959 0.23538 0.24226 0.24718 0.24998 0.25518 0.25590 0.26331 0.26685 0.27296 0.27967 0.28486 0.28603 0.29198 0.29508 0.29757 0.30784 0.31012 0.31526 0.31861 0.32830 0.33779 0.34757 0.35293 0.36275 0.38155 0.38854 0.39714 0.40391 0.42685 0.43436 0.44253 0.44617 0.46218 0.47254 0.48035 0.49169 0.49719 0.50437 0.51313 0.51947 0.52336 0.53424 0.54590 0.54909 0.55650 0.56476 0.57072 0.58176 0.58560 0.59765 0.60388 0.61097 0.62397 0.63135 0.63942 0.64650 0.65717 0.66430 0.67790 0.69418 0.79386 0.93237 0.93780 0.95345 0.95825 0.96346 0.97411 0.97902 0.98843 0.99138 1.00336 1.01057 1.01650 1.02321 1.03489 1.04561 1.04909 1.05271 1.07045 1.07297 1.08078 1.08722 1.09255 1.10079 1.10757 1.11712 1.12355 1.15058 1.16245 1.19874 1.21399 1.22595 1.23505 1.24882 1.26457 1.28018 1.28627 1.29969 1.30319 1.32334 1.33814 1.34321 1.35536 1.36245 1.37305 1.38630 1.38962 1.39158 1.40516 1.41739 1.42766 1.43456 1.43898 1.44764 1.46268 1.46960 1.48404 1.49579 1.50539 1.52779 1.53017 1.54523 1.55988 1.57865 1.58940 1.60521 1.60816 1.61788 1.62148 1.63727 1.65131 1.66372 1.67850 1.70420 1.72091 1.72507 1.73211 1.74620 1.76301 1.77014 1.79776 1.81422 1.82601 1.83337 1.85366 1.87635 1.94881 1.97148 2.00952 2.03043 2.03051 2.04167 2.05920 2.11567 2.16386 2.17556 2.18701 2.21939 2.22969 2.25886 2.27502 2.29681 2.30474 2.31069 2.32051 2.39592 2.39884 2.41035 2.43184 2.43866 2.45357 2.50608 2.52140 2.53531 2.54880 2.63122 2.64708 2.68041 2.68579 2.69238 2.70268 2.70543 2.73072 2.75130 2.80206 2.83557 2.85784 2.87303 2.88297 3.04513 3.05992 3.06953 3.10135 3.10688 3.11932 3.12230 3.12323 3.13445 3.14235 3.15289 3.16878 3.17602 3.17918 3.19213 3.19886 3.22966 3.27891 3.29729 3.29906 3.30544 3.31238 3.33466 3.33603 3.34583 3.35098 3.51504 3.54474 3.65509 3.66583 3.68205 3.69897 3.71419 3.74475 3.77356 3.78959 3.80930 3.81581 3.82384 3.84281 3.84831 3.85972 3.87542 3.88931 3.89609 3.90071 3.90837 3.91937 3.93059 3.93590 3.94505 3.94726 3.97649 3.97692 4.09951 4.23306 4.24758 4.36550 4.64979 4.68848 4.96625 4.98070 4.99526 4.99772 5.00418 5.01582 5.03788 5.10388 5.17618 5.32280 5.35315 5.37353 5.39002 5.40944 5.43337 5.47570 5.49708 5.57123 5.63844 5.63889 5.65502 5.65826 5.66622 5.72096 5.72540 5.74749 5.78273 6.34108 6.39275 6.40234 6.42449 6.48645 6.53539 6.59934 6.65318 6.67428 14.56244 49.85944 49.87618 49.89406 49.90064 49.91216 49.93136 49.94236 49.96056 49.97373 66.84563 66.84959 66.88060 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 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.804735 -0.386394 -0.372408 -0.379339 0.292694 0.354929 0.296989 0.447409 0.327143 0.340838 0.343158 0.424461 0.306142 0.284861 0.394895 0.324617 0.329662 0.401966 0.512230 0.461195 0.267941 0.304696 -0.741656 -0.616281 -0.613862 -0.770802 -0.627853 -0.772903 -0.641330 -0.697493 -0.600239 -0.00000 0.6587 -1.6654 2.1866 2.8264 -74.9455 -84.3938 -72.8509 -8.1607 -11.7618 -2.1771 2.4512 -6.9970 4.5458 -8.1607 -11.7618 -2.1771 33.9166 -35.8243 -3.5309 0.7247 -18.3497 8.2227 -37.6596 7.7706 40.2071 -1.8559 -1389.0327 -1550.5940 -746.2919 -96.1787 -169.4500 -95.4392 -73.0656 -41.5198 -4.8301 -541.7716 -380.0359 -351.3179 27.3769 -13.9011 -23.2957 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-002 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF110 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9949479 RMSD=5.565e-09 Dipole=-0.0041155,-0.2139226,-1.0912282 Quadrupole=9.2763391,-9.3183057,0.0419666,5.3802054,-4.3138642,1.674696 PG=C01 [X(B1F3H18O9)] 0 1.0272753424 -0.3296002576 1.2382377433 0 1.7404166875 0.7385852546 1.8629296394 0 0.7962046099 0.0102037085 -0.1056719927 0 1.8379716519 -1.4956456032 1.2981373897 0 -0.1670421297 -0.831758916 2.7847567091 0 -1.3967016414 0.8210613164 1.5326759122 0 -0.2054811306 -2.4267543678 -3.0299038881 0 -1.1633547065 2.2183152699 0.1117939482 0 -1.252723928 -1.6714283017 0.7079694877 0 -2.6475940539 1.0446643752 0.6322149774 0 -1.1694221512 -2.1034864304 -0.7766332015 0 0.8360882299 -2.0072526599 -1.9479166898 0 1.8846797466 2.1759214117 0.8841728864 0 2.5560567059 3.0068095484 -0.2483481898 0 -2.8731807676 -0.8852185389 -0.4435026197 0 -4.2742897218 -0.2531569217 -0.8370016102 0 -2.0692847819 0.5002425561 -2.0146502894 0 -0.6687258272 -0.0683120706 -2.3497074825 0 0.3321766558 2.7155453999 -0.423506948 0 -0.7218281663 1.8518642699 -1.4257222365 0 3.1432005107 -2.0629280048 -1.5314239739 0 2.2351579479 -2.2010535251 -0.2929637655 0 -0.2673835137 -0.5482497167 1.8705795914 0 -1.9593360881 1.5226062653 1.1365703372 0 -1.7869208276 -2.0331438439 -0.0243552407 0 -0.0788253251 -1.8338562609 -2.282427223 0 1.7530912716 2.9300141059 0.2749477969 0 -3.3447345826 -0.0420550118 -0.7091527994 0 -1.1946582001 0.7568172468 -2.3643026558 0 -0.6266367521 2.5876657697 -0.7067088682 0 2.3264109352 -2.4689620673 -1.2266307441 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0273,-.3296,1.2382;1.7404,.7386,1.8629;.7962,.0102,-.1057;1.838,-1.4956,1.2981;-.167,-.8318,2.7848;-1.3967,.8211,1.5327;-.2055,-2.4268,-3.0299;-1.1634,2.2183,.1118;-1.2527,-1.6714,.708;-2.6476,1.0447,.6322;-1.1694,-2.1035,-.7766;.8361,-2.0073,-1.9479;1.8847,2.1759,.8842;2.5561,3.0068,-.2483;-2.8732,-.8852,-.4435;-4.2743,-.2532,-.837;-2.0693,.5002,-2.0147;-.6687,-.0683,-2.3497;.3322,2.7155,-.4235;-.7218,1.8519,-1.4257;3.1432,-2.0629,-1.5314;2.2352,-2.2011,-.293;-.2674,-.5483,1.8706;-1.9593,1.5226,1.1366;-1.7869,-2.0331,-.0244;-.0788,-1.8339,-2.2824;1.7531,2.93,.2749;-3.3447,-.0421,-.7092;-1.1947,.7568,-2.3643;-.6266,2.5877,-.7067;2.3264,-2.469,-1.2266; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF110 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1118.8490848041 31 31 31 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) -0.0353843177 0.000000 1.428226 0.000000 1.405330 2.301623 0.000000 1.421435 2.306576 2.307280 0.000000 2.017493 2.637071 3.160905 2.582801 0.000000 2.699330 3.155532 2.854910 3.985631 2.410723 0.000000 4.912716 6.143754 3.936149 4.875921 6.029574 5.725770 0.000000 3.543954 3.699725 2.960223 4.920252 4.176161 2.006408 5.688977 0.000000 2.698163 4.012604 2.772726 3.151444 2.489336 2.629330 3.954609 3.936181 0.000000 3.969954 4.567601 3.670740 5.197781 3.782531 1.557421 5.605870 1.962463 3.054269 0.000000 3.468697 4.848899 2.963370 3.703858 3.912231 3.733302 2.472026 4.412177 1.548437 3.752426 0.000000 3.605919 4.783303 2.732323 3.435459 4.978579 5.009914 1.559341 5.108386 3.395533 5.301634 2.324487 0.000000 2.671730 1.744910 2.618187 3.695126 4.107058 3.608832 6.393230 3.144659 4.967540 4.678112 5.513542 5.159382 0.000000 3.959639 3.204310 3.478086 4.814495 5.599071 4.855290 6.699758 3.819090 6.107967 5.630576 6.346133 5.566655 1.556832 0.000000 4.283751 5.407555 3.792137 5.059732 4.212802 2.999444 4.022739 3.586611 2.137731 2.220925 2.120836 4.157030 5.811242 6.683007 0.000000 5.693773 6.667074 5.129729 6.592597 5.506487 3.879411 5.107695 4.084887 3.678082 2.547367 3.614909 5.516063 6.840743 7.591280 1.586647 0.000000 4.567122 5.441163 3.477839 5.497707 5.331704 3.624750 3.615496 2.879974 3.577092 2.763464 3.020239 3.838382 5.181207 5.549458 2.243715 2.610845 0.000000 3.977190 4.919488 2.681022 4.650547 5.215099 4.048930 2.497902 3.395926 3.501489 3.747866 2.620533 2.487045 4.691955 4.926592 3.026644 3.914401 1.548252 0.000000 3.538004 3.334562 2.763189 4.792245 4.808902 3.225638 5.790132 1.664452 4.799759 3.575671 5.059898 4.988244 2.100354 2.249702 4.820811 5.495790 3.634050 3.530144 0.000000 3.861973 4.256439 2.727392 5.017749 5.023719 3.204704 4.598542 1.641094 4.153081 2.931766 4.033169 4.194350 3.497787 3.669419 3.617277 4.171054 1.997337 2.131583 1.691540 0.000000 3.892633 4.619298 3.440790 3.167309 5.576997 6.190058 3.686663 6.290916 4.948970 6.918943 4.378364 2.345066 5.038534 5.262439 6.226349 7.666593 5.828667 4.379368 5.653596 5.502292 0.000000 2.702942 3.678875 2.644867 1.785206 4.137378 5.065229 3.674031 5.589681 3.667109 5.935647 3.440148 2.175735 4.546031 5.217931 5.277235 6.816391 5.365578 4.148653 5.273644 5.143253 1.541883 0.000000 1.457328 2.384799 2.312717 2.378607 0.962375 1.806807 5.248557 3.398525 1.893169 3.120308 3.200027 4.234059 3.609083 5.010002 3.501243 4.844933 4.409217 4.266408 4.034187 4.102764 5.049749 3.698026 0.000000 3.515800 3.851033 3.379872 4.853400 3.387015 0.982661 6.002746 1.472333 3.299221 0.978009 4.175268 5.457872 3.907299 4.950720 3.021484 3.522404 3.314741 4.043616 3.017942 2.864469 6.783077 5.788177 2.773070 0.000000 3.523621 4.866871 3.294604 3.895861 3.458098 3.274615 3.418948 4.299102 0.975963 3.262629 0.975794 3.252835 5.658825 6.656783 1.635047 3.164767 3.234046 3.243175 5.215357 4.265154 5.155409 4.034534 2.846872 3.744440 0.000000 3.985138 5.206830 2.984041 4.075407 5.166075 4.831190 0.962440 4.829968 3.216659 4.835245 1.878701 0.989460 5.473667 5.874702 3.477065 4.710604 3.079229 1.862701 4.931690 3.838220 3.316313 3.073649 4.351529 5.147009 2.838344 0.000000 3.475604 2.706327 3.096094 4.543191 4.912941 3.993840 6.591890 3.006458 5.513230 4.800856 5.914646 5.491687 0.978328 0.961504 6.039418 6.906398 5.075097 4.663043 1.597759 3.190597 5.488611 5.184859 4.327433 4.062672 6.103622 5.708813 0.000000 4.794735 5.751849 4.185009 5.744788 4.788399 3.092830 4.574668 3.246790 3.006593 1.861782 2.997672 4.782867 5.899566 6.657872 1.001927 0.961760 1.903991 3.138970 4.604957 3.313614 6.844951 5.997474 4.047387 2.788223 2.619192 4.043749 5.982431 0.000000 4.369850 5.146308 3.101996 5.261549 5.485652 3.902741 3.399504 2.875415 3.916453 3.342603 3.271493 3.455053 4.695612 4.858764 3.033676 3.582852 0.976247 0.978599 3.151909 1.517771 5.240388 4.980269 4.527391 3.664325 3.689175 2.821945 4.514162 2.828524 0.000000 3.876685 3.952858 3.004835 5.173696 4.908566 2.954443 5.542474 1.046151 4.531355 2.873646 4.722967 4.979301 3.001191 3.242732 4.144534 4.625216 2.854694 3.123369 1.007909 1.033173 6.043166 5.594005 4.074978 2.511597 4.812873 4.725764 2.596913 3.781996 2.534220 0.000000 3.512862 4.491896 3.121593 2.749613 4.998897 5.683273 3.108706 5.995032 4.145955 6.367229 3.543574 1.718863 5.121090 5.567212 5.491565 6.973582 5.362769 3.999408 5.612584 5.291591 0.961721 0.975621 4.473211 6.315454 4.307540 2.702448 5.633150 6.190279 4.908959 5.878800 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4374,.4122,-.8252;-1.9764,1.7306,-.7201;-.7445,.1145,.3606;-2.5199,-.4958,-.9806;-.9266,.4565,-2.7765;1.018,1.2372,-1.5846;.3439,-3.4445,1.6421;1.5992,1.9167,.2116;.4355,-1.3244,-1.6949;2.4862,.8849,-1.2026;.6677,-2.33,-.5405;-.8071,-2.468,1.2509;-1.4299,2.6215,.6772;-1.4897,2.9759,2.1919;2.4702,-1.3299,-1.0393;4.0428,-1.1219,-1.0059;2.5684,-.6472,1.0958;1.2237,-1.1077,1.7098;.5195,2.3381,1.4061;1.5363,.9961,1.5687;-3.058,-2.027,1.7393;-2.6204,-1.7486,.2873;-.4929,.3086,-1.9302;1.8417,1.6205,-1.2101;1.0365,-2.0318,-1.3933;.176,-2.5793,1.2555;-.9255,3.02,1.4147;3.2119,-.7521,-.6931;1.938,-.4469,1.8138;1.4449,1.9729,1.2448;-2.5089,-2.3723,1.0292; 0.5029916 0.4629082 0.3613794 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= 394 RedAO= T EigKep= 1.21D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99494792425 -1012.99494792 1 1.009874802214e+03 -4.640159907466e+03 1.498476456841e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT5806.800S Wed Mar 13 09:31:00 2024 -24.64359 -24.64258 -24.63908 -19.18198 -19.15473 -19.14750 -19.14616 -19.14219 -19.13913 -19.13684 -19.13243 -19.12306 -6.85517 -1.19850 -1.15460 -1.15351 -1.08910 -1.04459 -1.04222 -1.03859 -1.03074 -1.02617 -1.02079 -1.01694 -1.00544 -0.59804 -0.58105 -0.57624 -0.56785 -0.56586 -0.56156 -0.55421 -0.54851 -0.54431 -0.53836 -0.52616 -0.50218 -0.49642 -0.46019 -0.44467 -0.44051 -0.43155 -0.42845 -0.41905 -0.41066 -0.40768 -0.40456 -0.39877 -0.38982 -0.38468 -0.38037 -0.36972 -0.36279 -0.35003 -0.34527 -0.34483 -0.33914 -0.33648 -0.33607 -0.32893 -0.32247 -0.01756 0.00341 0.00956 0.01567 0.03546 0.05727 0.06484 0.07305 0.08654 0.09392 0.10008 0.10704 0.11464 0.12317 0.12505 0.13731 0.14087 0.14156 0.15213 0.15654 0.16182 0.16315 0.16909 0.17751 0.18036 0.18402 0.18504 0.19514 0.19926 0.21207 0.21594 0.21776 0.22092 0.22258 0.22959 0.23538 0.24226 0.24718 0.24998 0.25518 0.25590 0.26331 0.26685 0.27296 0.27967 0.28486 0.28603 0.29198 0.29508 0.29757 0.30784 0.31012 0.31526 0.31861 0.32830 0.33779 0.34757 0.35293 0.36275 0.38155 0.38854 0.39714 0.40391 0.42685 0.43436 0.44253 0.44617 0.46218 0.47254 0.48035 0.49169 0.49719 0.50437 0.51313 0.51947 0.52336 0.53424 0.54590 0.54909 0.55650 0.56476 0.57072 0.58176 0.58560 0.59765 0.60388 0.61097 0.62397 0.63135 0.63942 0.64650 0.65717 0.66430 0.67790 0.69418 0.79386 0.93237 0.93780 0.95345 0.95825 0.96346 0.97411 0.97902 0.98843 0.99138 1.00336 1.01057 1.01650 1.02321 1.03489 1.04561 1.04909 1.05271 1.07045 1.07297 1.08078 1.08722 1.09255 1.10079 1.10757 1.11712 1.12355 1.15058 1.16245 1.19874 1.21399 1.22595 1.23505 1.24882 1.26457 1.28018 1.28627 1.29969 1.30319 1.32334 1.33814 1.34321 1.35536 1.36245 1.37305 1.38630 1.38962 1.39158 1.40516 1.41739 1.42766 1.43456 1.43898 1.44764 1.46268 1.46960 1.48404 1.49579 1.50539 1.52779 1.53017 1.54523 1.55988 1.57865 1.58940 1.60521 1.60816 1.61788 1.62148 1.63727 1.65131 1.66372 1.67850 1.70420 1.72091 1.72507 1.73211 1.74620 1.76301 1.77014 1.79776 1.81422 1.82601 1.83337 1.85366 1.87635 1.94881 1.97148 2.00952 2.03043 2.03051 2.04167 2.05920 2.11567 2.16386 2.17556 2.18701 2.21939 2.22969 2.25886 2.27502 2.29681 2.30474 2.31069 2.32051 2.39592 2.39884 2.41035 2.43184 2.43866 2.45357 2.50608 2.52140 2.53531 2.54880 2.63122 2.64708 2.68041 2.68579 2.69238 2.70268 2.70543 2.73072 2.75130 2.80206 2.83557 2.85784 2.87303 2.88297 3.04513 3.05992 3.06953 3.10135 3.10688 3.11932 3.12230 3.12323 3.13445 3.14235 3.15289 3.16878 3.17602 3.17918 3.19213 3.19886 3.22966 3.27891 3.29729 3.29906 3.30544 3.31238 3.33466 3.33603 3.34583 3.35098 3.51504 3.54474 3.65509 3.66583 3.68205 3.69897 3.71419 3.74475 3.77356 3.78959 3.80930 3.81581 3.82384 3.84281 3.84831 3.85972 3.87542 3.88931 3.89609 3.90071 3.90837 3.91937 3.93059 3.93590 3.94505 3.94726 3.97649 3.97692 4.09951 4.23306 4.24758 4.36550 4.64979 4.68848 4.96625 4.98070 4.99526 4.99772 5.00418 5.01582 5.03788 5.10388 5.17618 5.32280 5.35315 5.37353 5.39002 5.40944 5.43337 5.47570 5.49708 5.57123 5.63844 5.63889 5.65502 5.65826 5.66622 5.72096 5.72540 5.74749 5.78273 6.34108 6.39275 6.40234 6.42449 6.48645 6.53539 6.59934 6.65318 6.67428 14.56244 49.85944 49.87618 49.89406 49.90064 49.91216 49.93136 49.94236 49.96056 49.97373 66.84563 66.84959 66.88060 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 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.804735 -0.386394 -0.372408 -0.379339 0.292694 0.354929 0.296989 0.447409 0.327143 0.340838 0.343158 0.424461 0.306142 0.284861 0.394895 0.324617 0.329662 0.401966 0.512230 0.461195 0.267941 0.304696 -0.741656 -0.616281 -0.613862 -0.770802 -0.627853 -0.772903 -0.641330 -0.697493 -0.600239 -0.00000 0.6587 -1.6654 2.1866 2.8264 -74.9455 -84.3938 -72.8509 -8.1607 -11.7618 -2.1771 2.4512 -6.9970 4.5458 -8.1607 -11.7618 -2.1771 33.9166 -35.8243 -3.5309 0.7247 -18.3497 8.2227 -37.6596 7.7706 40.2071 -1.8559 -1389.0327 -1550.5940 -746.2919 -96.1787 -169.4500 -95.4392 -73.0656 -41.5198 -4.8301 -541.7716 -380.0359 -351.3179 27.3769 -13.9011 -23.2957 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-002 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF110 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9949479 RMSD=5.564e-09 Dipole=-0.0041155,-0.2139226,-1.0912282 Quadrupole=9.2763391,-9.3183057,0.0419666,5.3802054,-4.3138642,1.674696 PG=C01 [X(B1F3H18O9)] 0 1.0272753424 -0.3296002576 1.2382377433 0 1.7404166875 0.7385852546 1.8629296394 0 0.7962046099 0.0102037085 -0.1056719927 0 1.8379716519 -1.4956456032 1.2981373897 0 -0.1670421297 -0.831758916 2.7847567091 0 -1.3967016414 0.8210613164 1.5326759122 0 -0.2054811306 -2.4267543678 -3.0299038881 0 -1.1633547065 2.2183152699 0.1117939482 0 -1.252723928 -1.6714283017 0.7079694877 0 -2.6475940539 1.0446643752 0.6322149774 0 -1.1694221512 -2.1034864304 -0.7766332015 0 0.8360882299 -2.0072526599 -1.9479166898 0 1.8846797466 2.1759214117 0.8841728864 0 2.5560567059 3.0068095484 -0.2483481898 0 -2.8731807676 -0.8852185389 -0.4435026197 0 -4.2742897218 -0.2531569217 -0.8370016102 0 -2.0692847819 0.5002425561 -2.0146502894 0 -0.6687258272 -0.0683120706 -2.3497074825 0 0.3321766558 2.7155453999 -0.423506948 0 -0.7218281663 1.8518642699 -1.4257222365 0 3.1432005107 -2.0629280048 -1.5314239739 0 2.2351579479 -2.2010535251 -0.2929637655 0 -0.2673835137 -0.5482497167 1.8705795914 0 -1.9593360881 1.5226062653 1.1365703372 0 -1.7869208276 -2.0331438439 -0.0243552407 0 -0.0788253251 -1.8338562609 -2.282427223 0 1.7530912716 2.9300141059 0.2749477969 0 -3.3447345826 -0.0420550118 -0.7091527994 0 -1.1946582001 0.7568172468 -2.3643026558 0 -0.6266367521 2.5876657697 -0.7067088682 0 2.3264109352 -2.4689620673 -1.2266307441 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0273,-.3296,1.2382;1.7404,.7386,1.8629;.7962,.0102,-.1057;1.838,-1.4956,1.2981;-.167,-.8318,2.7848;-1.3967,.8211,1.5327;-.2055,-2.4268,-3.0299;-1.1634,2.2183,.1118;-1.2527,-1.6714,.708;-2.6476,1.0447,.6322;-1.1694,-2.1035,-.7766;.8361,-2.0073,-1.9479;1.8847,2.1759,.8842;2.5561,3.0068,-.2483;-2.8732,-.8852,-.4435;-4.2743,-.2532,-.837;-2.0693,.5002,-2.0147;-.6687,-.0683,-2.3497;.3322,2.7155,-.4235;-.7218,1.8519,-1.4257;3.1432,-2.0629,-1.5314;2.2352,-2.2011,-.293;-.2674,-.5483,1.8706;-1.9593,1.5226,1.1366;-1.7869,-2.0331,-.0244;-.0788,-1.8339,-2.2824;1.7531,2.93,.2749;-3.3447,-.0421,-.7092;-1.1947,.7568,-2.3643;-.6266,2.5877,-.7067;2.3264,-2.469,-1.2266; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF110 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1118.8490848041 31 31 31 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) -0.0353843177 0.000000 1.428226 0.000000 1.405330 2.301623 0.000000 1.421435 2.306576 2.307280 0.000000 2.017493 2.637071 3.160905 2.582801 0.000000 2.699330 3.155532 2.854910 3.985631 2.410723 0.000000 4.912716 6.143754 3.936149 4.875921 6.029574 5.725770 0.000000 3.543954 3.699725 2.960223 4.920252 4.176161 2.006408 5.688977 0.000000 2.698163 4.012604 2.772726 3.151444 2.489336 2.629330 3.954609 3.936181 0.000000 3.969954 4.567601 3.670740 5.197781 3.782531 1.557421 5.605870 1.962463 3.054269 0.000000 3.468697 4.848899 2.963370 3.703858 3.912231 3.733302 2.472026 4.412177 1.548437 3.752426 0.000000 3.605919 4.783303 2.732323 3.435459 4.978579 5.009914 1.559341 5.108386 3.395533 5.301634 2.324487 0.000000 2.671730 1.744910 2.618187 3.695126 4.107058 3.608832 6.393230 3.144659 4.967540 4.678112 5.513542 5.159382 0.000000 3.959639 3.204310 3.478086 4.814495 5.599071 4.855290 6.699758 3.819090 6.107967 5.630576 6.346133 5.566655 1.556832 0.000000 4.283751 5.407555 3.792137 5.059732 4.212802 2.999444 4.022739 3.586611 2.137731 2.220925 2.120836 4.157030 5.811242 6.683007 0.000000 5.693773 6.667074 5.129729 6.592597 5.506487 3.879411 5.107695 4.084887 3.678082 2.547367 3.614909 5.516063 6.840743 7.591280 1.586647 0.000000 4.567122 5.441163 3.477839 5.497707 5.331704 3.624750 3.615496 2.879974 3.577092 2.763464 3.020239 3.838382 5.181207 5.549458 2.243715 2.610845 0.000000 3.977190 4.919488 2.681022 4.650547 5.215099 4.048930 2.497902 3.395926 3.501489 3.747866 2.620533 2.487045 4.691955 4.926592 3.026644 3.914401 1.548252 0.000000 3.538004 3.334562 2.763189 4.792245 4.808902 3.225638 5.790132 1.664452 4.799759 3.575671 5.059898 4.988244 2.100354 2.249702 4.820811 5.495790 3.634050 3.530144 0.000000 3.861973 4.256439 2.727392 5.017749 5.023719 3.204704 4.598542 1.641094 4.153081 2.931766 4.033169 4.194350 3.497787 3.669419 3.617277 4.171054 1.997337 2.131583 1.691540 0.000000 3.892633 4.619298 3.440790 3.167309 5.576997 6.190058 3.686663 6.290916 4.948970 6.918943 4.378364 2.345066 5.038534 5.262439 6.226349 7.666593 5.828667 4.379368 5.653596 5.502292 0.000000 2.702942 3.678875 2.644867 1.785206 4.137378 5.065229 3.674031 5.589681 3.667109 5.935647 3.440148 2.175735 4.546031 5.217931 5.277235 6.816391 5.365578 4.148653 5.273644 5.143253 1.541883 0.000000 1.457328 2.384799 2.312717 2.378607 0.962375 1.806807 5.248557 3.398525 1.893169 3.120308 3.200027 4.234059 3.609083 5.010002 3.501243 4.844933 4.409217 4.266408 4.034187 4.102764 5.049749 3.698026 0.000000 3.515800 3.851033 3.379872 4.853400 3.387015 0.982661 6.002746 1.472333 3.299221 0.978009 4.175268 5.457872 3.907299 4.950720 3.021484 3.522404 3.314741 4.043616 3.017942 2.864469 6.783077 5.788177 2.773070 0.000000 3.523621 4.866871 3.294604 3.895861 3.458098 3.274615 3.418948 4.299102 0.975963 3.262629 0.975794 3.252835 5.658825 6.656783 1.635047 3.164767 3.234046 3.243175 5.215357 4.265154 5.155409 4.034534 2.846872 3.744440 0.000000 3.985138 5.206830 2.984041 4.075407 5.166075 4.831190 0.962440 4.829968 3.216659 4.835245 1.878701 0.989460 5.473667 5.874702 3.477065 4.710604 3.079229 1.862701 4.931690 3.838220 3.316313 3.073649 4.351529 5.147009 2.838344 0.000000 3.475604 2.706327 3.096094 4.543191 4.912941 3.993840 6.591890 3.006458 5.513230 4.800856 5.914646 5.491687 0.978328 0.961504 6.039418 6.906398 5.075097 4.663043 1.597759 3.190597 5.488611 5.184859 4.327433 4.062672 6.103622 5.708813 0.000000 4.794735 5.751849 4.185009 5.744788 4.788399 3.092830 4.574668 3.246790 3.006593 1.861782 2.997672 4.782867 5.899566 6.657872 1.001927 0.961760 1.903991 3.138970 4.604957 3.313614 6.844951 5.997474 4.047387 2.788223 2.619192 4.043749 5.982431 0.000000 4.369850 5.146308 3.101996 5.261549 5.485652 3.902741 3.399504 2.875415 3.916453 3.342603 3.271493 3.455053 4.695612 4.858764 3.033676 3.582852 0.976247 0.978599 3.151909 1.517771 5.240388 4.980269 4.527391 3.664325 3.689175 2.821945 4.514162 2.828524 0.000000 3.876685 3.952858 3.004835 5.173696 4.908566 2.954443 5.542474 1.046151 4.531355 2.873646 4.722967 4.979301 3.001191 3.242732 4.144534 4.625216 2.854694 3.123369 1.007909 1.033173 6.043166 5.594005 4.074978 2.511597 4.812873 4.725764 2.596913 3.781996 2.534220 0.000000 3.512862 4.491896 3.121593 2.749613 4.998897 5.683273 3.108706 5.995032 4.145955 6.367229 3.543574 1.718863 5.121090 5.567212 5.491565 6.973582 5.362769 3.999408 5.612584 5.291591 0.961721 0.975621 4.473211 6.315454 4.307540 2.702448 5.633150 6.190279 4.908959 5.878800 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4374,.4122,-.8252;-1.9764,1.7306,-.7201;-.7445,.1145,.3606;-2.5199,-.4958,-.9806;-.9266,.4565,-2.7765;1.018,1.2372,-1.5846;.3439,-3.4445,1.6421;1.5992,1.9167,.2116;.4355,-1.3244,-1.6949;2.4862,.8849,-1.2026;.6677,-2.33,-.5405;-.8071,-2.468,1.2509;-1.4299,2.6215,.6772;-1.4897,2.9759,2.1919;2.4702,-1.3299,-1.0393;4.0428,-1.1219,-1.0059;2.5684,-.6472,1.0958;1.2237,-1.1077,1.7098;.5195,2.3381,1.4061;1.5363,.9961,1.5687;-3.058,-2.027,1.7393;-2.6204,-1.7486,.2873;-.4929,.3086,-1.9302;1.8417,1.6205,-1.2101;1.0365,-2.0318,-1.3933;.176,-2.5793,1.2555;-.9255,3.02,1.4147;3.2119,-.7521,-.6931;1.938,-.4469,1.8138;1.4449,1.9729,1.2448;-2.5089,-2.3723,1.0292; 0.5029916 0.4629082 0.3613794 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= 669 RedAO= T EigKep= 4.94D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 740 736 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00217529358 -1013.04459292812 -0.042417634542 -1013.04480598319 -0.000213055067 -1013.04511753331 -0.000311550120 -1013.04513474293 -0.000017209619 -1013.04513628468 -0.000001541755 -1013.04513641358 -0.000000128904 -1013.04513643183 -0.000000018247 -1013.04513643189 -0.000000000055 -1013.04513643196 -0.000000000077 -1013.04513643 10 1.009729061092e+03 -4.640434482071e+03 1.498846584061e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3283.500S Wed Mar 13 09:37:54 2024 -24.64028 -24.63906 -24.63394 -19.18091 -19.15314 -19.14560 -19.14421 -19.14007 -19.13829 -19.13649 -19.12865 -19.12154 -6.84307 -1.19250 -1.14998 -1.14779 -1.08709 -1.04185 -1.03940 -1.03579 -1.02836 -1.02305 -1.01866 -1.01319 -1.00230 -0.59590 -0.57615 -0.57437 -0.56443 -0.56298 -0.55838 -0.55105 -0.54585 -0.54241 -0.53543 -0.52171 -0.49752 -0.49131 -0.45864 -0.44327 -0.43853 -0.42947 -0.42655 -0.41707 -0.40951 -0.40659 -0.40246 -0.39694 -0.38788 -0.38227 -0.37799 -0.36695 -0.36011 -0.34925 -0.34399 -0.34349 -0.33888 -0.33609 -0.33503 -0.32664 -0.32148 -0.01674 0.00391 0.00931 0.01520 0.03506 0.05633 0.06395 0.07156 0.08504 0.09343 0.09997 0.10616 0.11400 0.12144 0.12336 0.13456 0.13934 0.14045 0.15034 0.15587 0.16110 0.16219 0.16821 0.17406 0.17731 0.18107 0.18293 0.19161 0.19484 0.20586 0.21363 0.21557 0.21659 0.21997 0.22388 0.23100 0.23640 0.24001 0.24469 0.24870 0.25314 0.25767 0.26179 0.26617 0.27548 0.27679 0.28085 0.28592 0.29151 0.29264 0.29782 0.30669 0.30777 0.31117 0.31606 0.32777 0.33593 0.34419 0.35001 0.36728 0.37371 0.38229 0.38889 0.40275 0.41870 0.42195 0.42475 0.43079 0.43650 0.45402 0.45661 0.46455 0.47121 0.47860 0.48901 0.49544 0.50173 0.50873 0.51418 0.52050 0.52624 0.52911 0.53626 0.54036 0.54564 0.55246 0.55537 0.56223 0.56893 0.57690 0.58356 0.59374 0.59993 0.61006 0.61434 0.62716 0.63306 0.63728 0.65578 0.66632 0.66749 0.68210 0.68352 0.69561 0.69846 0.71708 0.72413 0.72734 0.74666 0.75935 0.76535 0.77733 0.80121 0.80835 0.81630 0.82246 0.83314 0.84062 0.84618 0.85561 0.85678 0.86850 0.87494 0.87995 0.88721 0.89468 0.90558 0.92061 0.92435 0.93146 0.93685 0.94102 0.95110 0.95759 0.96771 0.97086 0.97405 0.98165 0.98555 0.99796 0.99939 1.01335 1.02103 1.02428 1.02939 1.03255 1.04392 1.04506 1.05420 1.06007 1.06846 1.07024 1.08251 1.08862 1.09552 1.09921 1.10544 1.11414 1.11868 1.12360 1.13465 1.15001 1.16235 1.16527 1.17062 1.17821 1.18226 1.19151 1.19730 1.20199 1.20598 1.21401 1.22574 1.23601 1.24123 1.25453 1.26723 1.27274 1.28742 1.29354 1.29606 1.30417 1.31899 1.32264 1.33116 1.33690 1.34050 1.34788 1.35770 1.37068 1.37756 1.38255 1.38867 1.39374 1.40309 1.41326 1.41431 1.42220 1.43391 1.44722 1.45226 1.46124 1.47201 1.48217 1.48551 1.49380 1.51008 1.52144 1.52577 1.53061 1.53692 1.54813 1.55205 1.57220 1.58250 1.59185 1.59953 1.61053 1.62258 1.63270 1.64103 1.65337 1.66294 1.66859 1.67119 1.68417 1.70192 1.70768 1.72944 1.73402 1.74670 1.76086 1.77438 1.78256 1.78414 1.81406 1.81610 1.84390 1.86309 1.86611 1.87664 1.91029 1.94665 1.94957 1.98553 2.00121 2.02399 2.02880 2.05534 2.06772 2.09020 2.11315 2.12630 2.12827 2.16555 2.18276 2.21742 2.23241 2.24794 2.25317 2.25556 2.27594 2.31483 2.32407 2.34663 2.38518 2.41430 2.43779 2.52971 2.58142 2.60311 2.70179 2.70887 2.72815 2.73097 2.74880 2.75382 2.76730 2.77849 2.79399 2.79816 2.80183 2.82256 2.83386 2.86867 2.87594 2.88977 2.91421 2.94027 2.95938 3.00487 3.01818 3.06981 3.10054 3.12307 3.14561 3.14890 3.18090 3.19042 3.20954 3.23714 3.25352 3.26915 3.28446 3.30167 3.30526 3.33205 3.33381 3.35249 3.36314 3.37197 3.38005 3.38216 3.38984 3.41277 3.41891 3.43021 3.43528 3.43885 3.44331 3.45473 3.45945 3.46717 3.47237 3.48108 3.49160 3.50421 3.51305 3.52313 3.53047 3.54539 3.56054 3.56831 3.57884 3.59438 3.61648 3.62214 3.65359 3.66370 3.72423 3.72777 3.82268 3.82845 3.83314 3.88434 3.92097 3.95422 3.95778 3.97827 3.99565 4.01790 4.03105 4.04217 4.05940 4.10218 4.10940 4.11873 4.13452 4.15317 4.16240 4.18242 4.19068 4.20122 4.20900 4.23097 4.23719 4.27297 4.27748 4.29452 4.31945 4.33714 4.34541 4.35057 4.36213 4.38230 4.41773 4.45211 4.62091 4.62700 4.63710 4.64083 4.65123 4.67694 4.68161 4.68872 4.70083 4.70967 4.72396 4.73780 4.75510 4.77447 4.77984 4.80190 4.82400 4.83041 4.84178 4.85480 4.87254 4.88623 4.88967 4.89559 4.90907 4.92233 4.92441 4.94319 4.95410 4.96131 4.98061 4.99865 5.01240 5.05826 5.06503 5.07982 5.08715 5.10507 5.10843 5.11610 5.12375 5.13446 5.14830 5.15470 5.16334 5.16854 5.17440 5.18741 5.20836 5.22692 5.23451 5.25476 5.25812 5.27470 5.28027 5.29460 5.29697 5.31881 5.32428 5.33420 5.34395 5.35769 5.36827 5.38294 5.38465 5.40454 5.41286 5.42076 5.42599 5.43818 5.45342 5.45477 5.46782 5.47772 5.48420 5.49246 5.51076 5.51365 5.53676 5.53989 5.54272 5.55377 5.56134 5.57381 5.57937 5.58950 5.59494 5.60924 5.62298 5.62650 5.64890 5.65308 5.66782 5.69686 5.71518 5.74302 5.75261 5.75438 5.75989 5.77654 5.79143 5.80301 5.84302 5.86026 5.87490 5.88480 5.88941 5.91228 5.97718 6.11780 6.46096 6.47477 6.55587 6.58699 6.61162 6.63101 6.66106 6.66292 6.67041 6.68759 6.71792 6.72112 6.73299 6.73695 6.76314 6.81262 6.86792 6.87238 6.88904 6.90450 6.94367 6.95068 6.97735 6.98346 6.99540 7.00473 7.01081 7.01341 7.02539 7.03899 7.06378 7.06905 7.07637 7.09563 7.11360 7.13567 7.16548 7.17201 7.17636 7.26992 7.35248 7.38437 7.40268 7.45573 7.49937 7.67453 8.05427 8.08902 14.33934 14.35473 14.36875 14.37491 14.38214 14.38882 14.40045 14.40337 14.41443 14.41661 14.42012 14.42228 14.42670 14.43022 14.43762 14.44136 14.44706 14.45180 14.46227 14.46938 14.47826 14.49275 14.49753 14.50868 14.51506 14.52934 14.59358 14.64958 14.65726 14.66515 14.67303 14.68368 14.68554 14.69744 14.70742 14.83988 14.85992 14.98549 15.02523 15.04608 15.05066 15.05793 15.06421 15.07174 15.08083 16.06052 19.35494 19.37333 19.38326 19.38757 19.40233 19.42055 19.43783 19.46860 19.49918 19.51479 19.51787 19.53127 19.58927 19.63430 19.66895 49.99177 50.00926 50.01651 50.02818 50.03023 50.06603 50.08229 50.09257 50.18254 67.00837 67.08046 67.08517 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 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.087534 -0.457097 -0.250388 -0.470985 0.264337 0.416969 0.257816 0.575249 0.368952 0.330140 0.360989 0.485244 0.332942 0.234876 0.456410 0.275189 0.315379 0.403277 0.569460 0.581083 0.227712 0.325757 -0.963982 -0.725347 -0.706904 -0.741886 -0.635061 -0.736343 -0.710228 -0.859158 -0.611935 -0.00000 0.8447 -1.5013 2.1783 2.7771 -74.4979 -82.9138 -72.3033 -7.5285 -11.0927 -2.0339 2.0738 -6.3421 4.2684 -7.5285 -11.0927 -2.0339 34.4559 -33.6986 -2.8524 1.0758 -17.3735 7.9893 -36.2567 7.8184 39.5059 -1.3348 -1386.5513 -1527.7553 -743.2612 -91.5951 -162.5848 -88.3837 -69.5173 -38.0194 -3.5627 -537.0857 -377.4582 -347.8614 25.9605 -14.5218 -22.5546 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-002 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF110 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0451364 RMSD=2.457e-09 Dipole=-0.0636356,-0.1370651,-1.0820861 Quadrupole=8.5717516,-8.5796674,0.0079157,5.0481043,-4.1526058,1.6437824 PG=C01 [X(B1F3H18O9)] 0 1.0272753424 -0.3296002576 1.2382377433 0 1.7404166875 0.7385852546 1.8629296394 0 0.7962046099 0.0102037085 -0.1056719927 0 1.8379716519 -1.4956456032 1.2981373897 0 -0.1670421297 -0.831758916 2.7847567091 0 -1.3967016414 0.8210613164 1.5326759122 0 -0.2054811306 -2.4267543678 -3.0299038881 0 -1.1633547065 2.2183152699 0.1117939482 0 -1.252723928 -1.6714283017 0.7079694877 0 -2.6475940539 1.0446643752 0.6322149774 0 -1.1694221512 -2.1034864304 -0.7766332015 0 0.8360882299 -2.0072526599 -1.9479166898 0 1.8846797466 2.1759214117 0.8841728864 0 2.5560567059 3.0068095484 -0.2483481898 0 -2.8731807676 -0.8852185389 -0.4435026197 0 -4.2742897218 -0.2531569217 -0.8370016102 0 -2.0692847819 0.5002425561 -2.0146502894 0 -0.6687258272 -0.0683120706 -2.3497074825 0 0.3321766558 2.7155453999 -0.423506948 0 -0.7218281663 1.8518642699 -1.4257222365 0 3.1432005107 -2.0629280048 -1.5314239739 0 2.2351579479 -2.2010535251 -0.2929637655 0 -0.2673835137 -0.5482497167 1.8705795914 0 -1.9593360881 1.5226062653 1.1365703372 0 -1.7869208276 -2.0331438439 -0.0243552407 0 -0.0788253251 -1.8338562609 -2.282427223 0 1.7530912716 2.9300141059 0.2749477969 0 -3.3447345826 -0.0420550118 -0.7091527994 0 -1.1946582001 0.7568172468 -2.3643026558 0 -0.6266367521 2.5876657697 -0.7067088682 0 2.3264109352 -2.4689620673 -1.2266307441