Gaussian 16 GINC-CIBELES2-055 LAMSABHI Optimization 8h2O-BF3/ CONF13 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7054,-1.673,-.2474;1.2045,-.7252,-1.1432;-.5355,-2.1461,-.6959;1.598,-2.7322,-.144;.5306,-1.0574,1.0999;.9856,-.1123,1.2798;-.4177,-1.0547,1.5156;-1.2602,1.1999,-2.039;-3.1071,-.3731,-2.3131;-1.735,-.9786,2.1757;-2.2377,-1.7594,1.9177;1.5236,1.1533,1.5421;.841,1.7687,1.1832;-2.1971,-.2113,1.7394;2.3072,1.2406,.9497;-.5545,1.8744,-2.0939;.2532,1.36,-2.1902;-2.4863,-.0716,-1.6415;-1.9549,-.8453,-1.4156;-.5145,2.5787,.4997;-.4941,2.3893,-.4715;-.5257,3.5379,.5813;3.6391,1.2377,-.1591;4.3002,.658,.2343;3.2714,.7166,-.8809;-2.8476,1.0739,.9214;-2.0891,1.6867,.8645;-2.9003,.6956,.0263; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084111/Gau-15727.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084111/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF13 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF13 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 8 9 10 10 12 12 13 14 15 16 16 18 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 18 11 14 13 15 20 26 23 17 21 19 28 21 22 27 24 25 27 28 1.3964 1.4017 1.389 1.4916 1.0642 1.0354 1.4 1.4755 0.9777 1.8105 0.9629 0.9638 0.9963 0.9867 0.9862 1.7207 1.6565 1.7331 0.9625 1.7032 0.9655 1.8819 0.9897 0.9627 1.8461 0.9633 0.9632 0.9767 0.9731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 8 8 8 9 9 19 13 13 13 21 21 22 15 15 24 14 14 27 18 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 28 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 21 9 19 28 19 28 28 21 22 27 22 27 27 24 25 25 27 28 28 26 109.8917 109.61 109.9508 109.5955 108.9394 108.833 117.981 118.1 108.7473 107.7003 104.944 105.3538 103.287 105.8313 106.016 104.044 100.4079 103.1272 120.2206 103.9706 93.2816 105.4872 127.1534 103.9141 106.4693 116.3897 111.4684 105.9072 96.8354 117.0496 105.4924 100.7748 104.031 102.1551 100.0134 103.4379 164.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 16 12 10 12 16 20 5 5 16 12 10 12 16 20 6 7 8 13 14 15 21 27 6 7 8 13 14 15 21 27 12 10 18 20 26 23 20 26 12 10 18 20 26 23 20 26 2 3 1 2 2 1 1 1 2 3 1 2 2 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 181.5522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.9101 173.7513 172.7272 174.856 174.2096 174.6424 169.0632 177.4555 181.2091 172.3278 172.1749 180.7367 180.6627 185.0661 185.7254 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 6 6 13 13 17 17 17 21 21 21 8 8 8 17 17 17 8 9 19 13 13 21 21 22 22 14 27 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 26 26 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 20 20 20 20 20 20 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 28 28 28 26 26 26 26 26 26 28 28 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 21 22 27 21 22 27 24 25 24 25 9 19 28 9 19 28 13 22 27 13 22 27 26 26 26 14 28 14 28 14 28 18 18 -13.4965 120.6303 -133.9769 0.1499 106.5729 -119.3003 33.0294 -79.4668 170.9717 58.4754 83.6312 -27.6392 -53.6771 -164.9475 -41.0772 64.5803 -153.6887 -48.0312 -66.6993 174.1692 35.9809 42.5271 -76.6044 145.2073 -74.1115 33.1342 177.7537 -75.0005 -102.7492 15.6821 120.0964 152.6103 -88.9584 15.4559 101.1459 -132.3705 -12.1403 -5.3092 121.1744 -118.5954 -53.5053 173.9629 51.7628 -0.1278 -101.4702 108.836 7.4936 -140.2779 118.3797 -60.6735 44.5166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 944.6622066174 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.49D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 37 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00144 0.00228 0.00266 0.00376 0.00436 0.00557 0.00777 0.00817 0.00901 0.01183 0.01493 0.01714 0.01873 0.02201 0.02297 0.02593 0.02764 0.02970 0.03346 0.03784 0.04473 0.04552 0.04723 0.04838 0.04907 0.05270 0.05702 0.05859 0.06142 0.06203 0.06491 0.06731 0.06971 0.07227 0.07236 0.07676 0.07918 0.08382 0.09103 0.09333 0.09470 0.09908 0.10411 0.10570 0.10887 0.11173 0.12401 0.12675 0.13215 0.14260 0.14821 0.16685 0.22774 0.24858 0.25643 0.28938 0.33000 0.39996 0.40210 0.41681 0.44347 0.44558 0.47763 0.48294 0.49082 0.49516 0.51005 0.51716 0.52246 0.54099 0.54752 0.54867 0.54955 0.55003 0.55304 0.57950 0.83792 -6.14821928e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.68403 2.66551 2.63681 2.80920 1.97394 1.94360 2.77967 2.86614 1.85044 3.47084 1.82425 1.82557 1.87676 1.86067 1.85735 3.34627 3.23758 3.40790 1.83200 3.29852 1.83517 3.49073 1.86878 1.82409 3.48949 1.82506 1.83214 1.85018 1.84727 1.91365 1.90670 1.90503 1.91954 1.90022 1.91861 2.05719 2.03161 1.90116 1.91155 1.83416 1.84412 1.83014 1.81659 1.84186 1.80232 1.77152 1.79237 2.14061 1.73729 1.56500 1.85366 2.21825 1.88497 1.70339 2.08877 1.92688 1.85593 1.66596 2.11105 1.97128 1.63055 1.83215 1.82496 1.70968 1.81516 2.91376 3.17473 3.20593 2.93267 2.96611 3.03510 2.91274 2.94196 2.95195 3.13370 3.17670 3.03809 3.04683 3.16633 3.11459 3.21797 3.23711 -0.12603 2.18194 -2.21445 0.09352 1.96497 -2.01024 0.57769 -1.40529 2.95055 0.96757 1.52662 -0.40869 -0.84039 -2.77571 -0.74054 1.11179 -2.74284 -0.89051 -1.15142 -3.13019 0.54775 0.71814 -1.26063 2.41732 -1.60955 0.23885 2.80056 -1.63422 -2.02884 -0.01266 1.87016 2.44215 -1.82486 0.05795 1.98218 -2.12272 0.05371 0.14467 2.32295 -1.78380 -1.11014 2.86536 0.63389 0.04388 -1.69669 1.76623 0.02566 -2.57390 1.96872 -0.79382 1.07801 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00010 -0.00015 0.00005 0.00008 -0.00008 -0.00019 -0.00000 0.00033 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00010 -0.00007 0.00002 0.00002 0.00009 -0.00003 -0.00017 0.00000 0.00001 0.00019 0.00002 0.00002 -0.00001 -0.00001 -0.00005 -0.00004 -0.00000 0.00002 0.00009 -0.00002 -0.00004 0.00015 0.00000 -0.00006 -0.00000 -0.00003 -0.00013 -0.00003 -0.00001 0.00002 0.00004 0.00024 0.00011 -0.00038 -0.00017 0.00004 0.00003 0.00028 -0.00005 -0.00007 0.00034 -0.00010 -0.00025 -0.00002 -0.00036 -0.00032 0.00003 -0.00010 0.00002 -0.00007 0.00030 -0.00009 0.00006 -0.00017 -0.00004 0.00001 0.00033 0.00041 -0.00035 0.00008 -0.00013 -0.00027 -0.00022 0.00004 0.00008 -0.00031 0.00018 -0.00017 -0.00004 -0.00016 -0.00004 -0.00023 -0.00010 -0.00002 0.00002 0.00012 0.00017 0.00018 0.00026 -0.00002 0.00006 -0.00022 -0.00030 -0.00015 -0.00023 0.00037 0.00055 0.00012 0.00027 0.00045 0.00002 0.00042 0.00030 0.00050 0.00039 0.00028 0.00009 0.00035 0.00005 -0.00014 0.00012 0.00037 0.00015 0.00002 0.00024 0.00002 -0.00011 -0.00243 -0.00243 -0.00287 -0.00007 0.00001 -0.00023 -0.00015 -0.00061 -0.00054 0.00258 0.00247 0.00005 -0.00006 0.00010 -0.00015 0.00005 0.00008 -0.00008 -0.00019 -0.00000 0.00033 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00010 -0.00007 0.00002 0.00002 0.00009 -0.00003 -0.00017 0.00000 0.00001 0.00019 0.00002 0.00002 -0.00001 -0.00001 -0.00005 -0.00004 -0.00000 0.00002 0.00009 -0.00002 -0.00004 0.00015 0.00000 -0.00006 -0.00000 -0.00003 -0.00013 -0.00003 -0.00001 0.00002 0.00004 0.00024 0.00011 -0.00038 -0.00017 0.00004 0.00003 0.00028 -0.00005 -0.00007 0.00034 -0.00010 -0.00025 -0.00002 -0.00036 -0.00032 0.00003 -0.00010 0.00002 -0.00007 0.00030 -0.00009 0.00006 -0.00017 -0.00004 0.00001 0.00033 0.00041 -0.00035 0.00008 -0.00013 -0.00027 -0.00022 0.00004 0.00008 -0.00031 0.00018 -0.00017 -0.00004 -0.00016 -0.00004 -0.00023 -0.00010 -0.00002 0.00002 0.00012 0.00017 0.00018 0.00026 -0.00002 0.00006 -0.00022 -0.00030 -0.00015 -0.00023 0.00037 0.00055 0.00012 0.00027 0.00045 0.00002 0.00042 0.00030 0.00050 0.00039 0.00028 0.00009 0.00035 0.00005 -0.00014 0.00012 0.00037 0.00015 0.00002 0.00024 0.00002 -0.00011 -0.00243 -0.00243 -0.00287 -0.00007 0.00001 -0.00023 -0.00015 -0.00061 -0.00054 0.00258 0.00247 2.68409 2.66546 2.63692 2.80905 1.97399 1.94368 2.77959 2.86595 1.85044 3.47117 1.82426 1.82557 1.87677 1.86068 1.85735 3.34617 3.23751 3.40792 1.83202 3.29860 1.83514 3.49056 1.86878 1.82410 3.48968 1.82508 1.83215 1.85017 1.84726 1.91360 1.90667 1.90503 1.91956 1.90031 1.91859 2.05715 2.03176 1.90117 1.91149 1.83416 1.84409 1.83001 1.81656 1.84185 1.80234 1.77156 1.79261 2.14072 1.73691 1.56482 1.85371 2.21828 1.88525 1.70334 2.08870 1.92722 1.85583 1.66571 2.11103 1.97092 1.63023 1.83217 1.82487 1.70970 1.81509 2.91406 3.17464 3.20599 2.93250 2.96607 3.03510 2.91307 2.94237 2.95160 3.13377 3.17657 3.03782 3.04661 3.16637 3.11467 3.21766 3.23729 -0.12620 2.18190 -2.21461 0.09349 1.96475 -2.01034 0.57767 -1.40527 2.95068 0.96773 1.52680 -0.40844 -0.84041 -2.77565 -0.74076 1.11149 -2.74299 -0.89074 -1.15105 -3.12964 0.54787 0.71841 -1.26017 2.41734 -1.60913 0.23915 2.80106 -1.63384 -2.02856 -0.01257 1.87051 2.44220 -1.82500 0.05808 1.98256 -2.12257 0.05374 0.14491 2.32297 -1.78391 -1.11257 2.86294 0.63102 0.04381 -1.69668 1.76601 0.02551 -2.57451 1.96818 -0.79124 1.08048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001200 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.073996e-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 1 1 1 1 5 5 6 7 8 8 9 10 10 12 12 13 14 15 16 16 18 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 18 11 14 13 15 20 26 23 17 21 19 28 21 22 27 24 25 27 28 1.4203 1.4105 1.3953 1.4866 1.0446 1.0285 1.4709 1.5167 0.9792 1.8367 0.9654 0.9661 0.9931 0.9846 0.9829 1.7708 1.7133 1.8034 0.9695 1.7455 0.9711 1.8472 0.9889 0.9653 1.8466 0.9658 0.9695 0.9791 0.9775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 8 8 8 9 9 19 13 13 13 21 21 22 15 15 24 14 14 27 18 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 28 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 21 9 19 28 19 28 28 21 22 27 22 27 27 24 25 25 27 28 28 26 109.644 109.2461 109.1502 109.9816 108.8749 109.928 117.8684 116.4029 108.9287 109.5235 105.0896 105.6604 104.8592 104.083 105.5307 103.2654 101.5004 102.6951 122.648 99.5394 89.6676 106.2071 127.0965 108.0007 97.597 119.6777 110.4019 106.3371 95.4526 120.9542 112.9458 93.4238 104.9742 104.5627 97.9575 104.0008 166.9464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 16 12 10 12 16 20 5 5 16 12 10 12 16 6 7 8 13 14 15 21 27 6 7 8 13 14 15 21 12 10 18 20 26 23 20 26 12 10 18 20 26 23 20 2 3 1 2 2 1 1 1 2 3 1 2 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.8984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.6865 168.0297 169.9454 173.8982 166.8876 168.5618 169.1341 179.5477 182.0116 174.0695 174.5704 181.4176 178.4531 184.3763 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 6 6 13 13 17 17 17 21 21 21 8 8 8 17 17 17 8 9 19 13 13 21 21 22 22 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 26 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 20 20 20 20 20 20 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 28 28 28 26 26 26 26 26 26 28 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 21 22 27 21 22 27 24 25 24 25 9 19 28 9 19 28 13 22 27 13 22 27 26 26 26 14 28 14 28 14 28 18 -7.2209 125.0161 -126.8785 5.3585 112.5847 -115.1782 33.0993 -80.5174 169.0543 55.4376 87.469 -23.4164 -48.1508 -159.0363 -42.43 63.7007 -157.1532 -51.0225 -65.9717 -179.3469 31.384 41.1465 -72.2287 138.5022 -92.2204 13.6851 160.4604 -93.634 -116.2437 -0.7252 107.1522 139.9246 -104.5568 3.3206 113.5708 -121.6229 3.0776 8.289 133.0953 -102.2042 -63.6065 164.1733 36.3193 2.5142 -97.2132 101.1977 1.4703 -147.4734 112.7992 -45.4826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0293782913 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7054,-1.673,-.2474;1.2045,-.7253,-1.1432;-.5355,-2.1461,-.6959;1.598,-2.7322,-.144;.5306,-1.0574,1.0999;.9856,-.1123,1.2798;-.4177,-1.0547,1.5156;-1.2602,1.1999,-2.039;-3.1071,-.3731,-2.313;-1.735,-.9786,2.1757;-2.2377,-1.7594,1.9177;1.5236,1.1533,1.5421;.841,1.7687,1.1832;-2.1971,-.2113,1.7394;2.3072,1.2406,.9497;-.5545,1.8744,-2.0939;.2532,1.36,-2.1902;-2.4863,-.0716,-1.6415;-1.9549,-.8453,-1.4156;-.5145,2.5787,.4997;-.4941,2.3893,-.4715;-.5257,3.5379,.5813;3.6391,1.2377,-.1591;4.3002,.658,.2343;3.2714,.7166,-.8809;-2.8476,1.0739,.9214;-2.0891,1.6867,.8645;-2.9003,.6956,.0263; 0.000000 1.396394 0.000000 1.401738 2.290579 0.000000 1.388961 2.276183 2.280355 0.000000 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-1139.1529 -867.5285 -135.9919 169.4813 24.0723 -35.7248 47.9024 -58.8706 -523.0671 -365.9358 -357.3562 -24.9622 -27.8227 -42.4345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.732,-1.6403,-.255;1.3265,-.676,-1.1117;-.5285,-2.0149,-.7652;1.5641,-2.7574,-.1725;.547,-1.0455,1.0948;.958,-.1018,1.273;-.4064,-1.0723,1.4796;-1.0707,1.1027,-1.907;-3.053,-.346,-2.3433;-1.785,-1.026,2.1101;-2.2906,-1.8031,1.8384;1.5128,1.2282,1.5678;.8135,1.8616,1.2864;-2.2374,-.2502,1.686;2.2409,1.3334,.916;-.2512,1.6372,-1.8668;.4338,.9798,-1.6708;-2.4377,-.0952,-1.6429;-1.9182,-.8904,-1.441;-.5724,2.7276,.6046;-.4449,2.4569,-.338;-.5831,3.6928,.6108;3.392,1.2056,-.4663;4.2584,.8684,-.2048;2.9333,.4442,-.8534;-2.8602,1.1133,.8565;-2.1242,1.759,.8568;-2.8468,.7399,-.0468; 0.000000 1.420329 0.000000 1.410529 2.313855 0.000000 1.395340 2.295832 2.298193 0.000000 1.486567 2.369070 2.357147 2.360263 0.000000 2.180068 2.480323 3.166043 3.083587 1.044564 0.000000 2.151162 3.142419 2.437790 3.074365 1.028509 1.686997 0.000000 3.674605 3.089069 3.364070 4.985023 4.030116 3.959570 4.079303 0.000000 4.512480 4.561293 3.413014 5.643130 5.026868 5.405968 4.706013 2.493668 0.000000 3.508077 4.492668 3.290021 4.407328 2.543597 3.013154 1.516696 4.601999 4.680014 0.000000 3.680301 4.801705 3.150929 4.451132 3.029668 3.710398 2.052547 4.894826 4.493415 0.966052 0.000000 3.487188 3.292425 4.486394 4.349197 2.515151 1.470939 2.997197 4.331769 6.214567 4.031303 4.871101 0.000000 3.826966 3.528859 4.586633 4.901640 2.925514 1.968750 3.183224 3.784617 5.744290 3.971029 4.834227 0.984625 0.000000 3.810132 4.550759 3.470281 4.918434 2.955493 3.225356 2.017658 4.012589 4.112089 0.993136 1.561262 4.032823 3.731912 0.000000 3.534287 2.997565 4.659165 4.286856 2.925802 1.957873 3.621222 4.357684 6.439634 4.816766 5.587750 0.982868 1.566447 4.812079 0.000000 3.782442 2.900000 3.824718 5.047609 4.074910 3.787430 4.308609 0.979212 3.465512 5.026060 5.451905 3.882757 3.335645 4.486623 3.747995 0.000000 2.993076 1.962398 3.273315 4.181982 3.429704 3.179688 3.852551 1.527857 3.790453 4.820974 5.242247 3.422642 3.109092 4.462766 3.175292 0.969452 0.000000 3.789602 3.845626 2.846208 5.026356 4.160131 4.475849 3.851150 1.836690 0.965354 3.921412 3.880473 5.259927 4.793739 3.338527 5.520787 2.798602 3.066292 0.000000 2.998741 3.268366 1.911119 4.149825 3.539953 4.032322 3.293719 2.215337 1.548653 3.556162 3.424319 5.031191 4.740646 3.207761 5.272485 3.057589 3.013686 0.971130 0.000000 4.638860 4.258578 4.936560 5.937439 3.966039 3.285496 3.902855 3.032543 4.928414 4.222145 5.000144 2.743070 1.770772 3.578940 3.155305 2.720275 3.040480 4.061821 4.368640 0.000000 4.263735 3.681215 4.492984 5.590373 3.911972 3.333243 3.969951 2.164988 4.321926 4.463175 5.127465 2.995782 2.139299 3.825973 3.169988 1.745500 2.174940 3.491025 3.819889 0.988914 0.000000 5.560659 5.069435 5.871483 6.843099 4.895124 4.148752 4.846827 3.644952 5.580179 5.095044 5.884487 3.373839 2.399992 4.409073 3.692534 3.236405 3.687822 4.782020 5.195952 0.965267 1.564196 0.000000 3.901225 2.867618 5.082501 4.374063 3.949456 3.264812 4.837690 4.690632 6.889748 6.198392 6.830497 2.769386 3.186078 6.200171 1.803384 3.926972 3.202027 6.087919 5.791508 4.379547 4.037903 4.811217 0.000000 4.328017 3.435649 5.616261 4.517322 4.373364 3.744098 5.325795 5.599260 7.713909 6.743249 7.362130 3.287879 3.883030 6.857278 2.354343 4.867271 4.097478 6.916309 6.540025 5.239217 4.966184 5.664172 0.965778 0.000000 3.090170 1.975692 4.247283 3.548025 3.421834 2.953247 4.347002 4.192292 6.219287 5.762547 6.291669 2.914566 3.328847 5.802320 2.097858 3.548414 2.683726 5.455481 5.065890 4.430545 3.965980 5.006188 0.969526 1.535116 0.000000 4.660676 4.960191 4.225233 5.967867 4.040591 4.028459 3.344608 3.292284 3.522071 2.702636 3.129574 4.431987 3.773676 1.713254 5.106237 3.807584 4.153968 2.808182 3.190715 2.811247 3.010913 3.449529 6.391306 7.201495 6.077511 0.000000 4.577091 4.659566 4.406814 5.921228 3.880384 3.624341 3.369735 3.029744 3.941330 3.072798 3.698635 3.743716 2.970716 2.176544 4.386272 3.307777 3.679625 3.128106 3.513098 1.846558 2.175951 2.484976 5.699668 6.531382 5.498388 0.979071 0.000000 4.303125 4.533759 3.671488 5.630550 4.001129 4.114216 3.401457 2.597358 2.548574 2.982997 3.214126 4.674588 4.053785 2.086749 5.211956 3.294623 3.668404 1.847213 2.337523 3.089938 2.966781 3.778391 6.270245 7.108166 5.843597 0.977536 1.541835 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0871,-1.4431,.1047;-1.5336,-.4018,.9612;.0125,-2.1022,.6929;-2.1297,-2.347,-.1025;-.6589,-.8574,-1.1928;-.8394,.1589,-1.353;.2967,-1.0794,-1.5016;1.11,.7798,2.0371;2.6867,-1.0822,2.5523;1.7034,-1.3149,-2.0173;2.0033,-2.1927,-1.7477;-1.0661,1.5875,-1.6203;-.2746,2.0422,-1.2512;2.2727,-.6721,-1.5183;-1.8095,1.8274,-1.0238;.4318,1.482,1.9603;-.3585,.9979,1.6761;2.2047,-.6788,1.8195;1.5461,-1.3334,1.5353;1.1991,2.5594,-.4167;.9329,2.2912,.4971;1.418,3.4984,-.3712;-3.0794,1.9078,.2541;-3.9713,1.7778,-.0927;-2.8318,1.0516,.6357;3.0984,.4925,-.5711;2.5219,1.2835,-.5958;2.9245,.1005,.3073; 0.5934826 0.5041480 0.4092411 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.53D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 1.07251793e+00 1.12850429e+00 1.29680698e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001425018 0.004317653 0.006532464 0.003148307 0.007736623 -0.004518097 -0.009726006 -0.000984056 -0.002327294 0.006975314 -0.008449403 0.000432498 0.000162760 0.000390232 0.000620219 -0.001847975 -0.003105987 -0.001421117 0.003373791 -0.000656284 -0.002329221 -0.002409415 -0.001685113 0.000211271 -0.002141154 -0.000384515 -0.001995628 -0.000988753 0.000192657 0.002236813 -0.001514314 -0.002150963 -0.000082440 0.001589046 0.002133937 0.001808178 -0.000721108 0.000653756 -0.000262672 -0.000542745 -0.000165563 0.000036036 -0.000027220 0.000503723 0.000246505 -0.000520577 0.002434968 -0.000562075 0.003733053 -0.002395778 -0.000503296 -0.000278149 0.003139202 0.001418227 0.003664073 -0.004547606 0.001700062 -0.000848959 -0.000958959 0.001421966 -0.000223699 0.000244416 -0.000586017 -0.000056460 0.002714979 0.000606173 0.000303941 0.002647602 0.000766495 0.002930972 -0.001328729 0.001498323 -0.002606045 -0.002226686 -0.003435502 -0.002156157 0.000895098 0.001773900 0.002392782 0.002235063 -0.000013014 -0.000240285 -0.001200267 -0.003272755 0.009726006 0.002700504 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558500242456 -936.558500654368 -0.000000411912 -936.558500655515 -0.000000001147 -936.558500658934 -0.000000003419 -936.558500659016 -0.000000000082 -936.558500659 5 9.335192003814e+02 -4.129512868881e+03 1.304495612446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26178.500S Fri May 5 10:45:47 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.098868 -0.468977 -0.483406 -0.406380 -1.016499 0.572661 0.579921 0.387673 0.353394 -0.756652 0.322384 -0.823896 0.430318 0.441865 0.436813 -0.670599 0.305731 -0.668010 0.316789 -0.758707 0.423668 0.342577 -0.605389 0.312151 0.315841 -0.692212 0.351507 0.358569 -0.00000 -24.66090 -24.65725 -24.64792 -19.16063 -19.14079 -19.13526 -19.13487 -19.13136 -19.12857 -19.12394 -19.11813 -6.87499 -1.21297 -1.17180 -1.16453 -1.06201 -1.03258 -1.02854 -1.02304 -1.02213 -1.01102 -1.00585 -0.99940 -0.59958 -0.58097 -0.55487 -0.55178 -0.54482 -0.54029 -0.53632 -0.53167 -0.52619 -0.52517 -0.51328 -0.50500 -0.44516 -0.44102 -0.43045 -0.42752 -0.42051 -0.41459 -0.41004 -0.40467 -0.40009 -0.39820 -0.38990 -0.37995 -0.37705 -0.36696 -0.33851 -0.33606 -0.33425 -0.32940 -0.32843 -0.32432 -0.31961 -0.00519 0.01764 0.02576 0.03131 0.05609 0.07123 0.07786 0.08478 0.09061 0.11108 0.11659 0.12167 0.12848 0.13226 0.13860 0.14838 0.14880 0.15298 0.16148 0.16938 0.17424 0.18479 0.19107 0.19343 0.19782 0.20226 0.20799 0.20959 0.21845 0.22308 0.22671 0.23169 0.23747 0.24425 0.25373 0.25837 0.26123 0.26732 0.26973 0.27546 0.27895 0.28283 0.28783 0.28944 0.29349 0.29628 0.29981 0.31014 0.31184 0.32317 0.33104 0.33377 0.35149 0.35945 0.37300 0.38478 0.38771 0.40854 0.41150 0.42315 0.45140 0.45628 0.46180 0.47397 0.49290 0.50131 0.51204 0.51883 0.53124 0.53530 0.54663 0.55583 0.55873 0.56667 0.57451 0.57711 0.58900 0.59339 0.60455 0.61444 0.63870 0.65395 0.66126 0.67140 0.67303 0.69032 0.73284 0.77907 0.91867 0.94429 0.95515 0.96274 0.98109 0.98286 0.99391 1.00035 1.01749 1.02089 1.03096 1.04230 1.04689 1.06258 1.06625 1.07582 1.07925 1.08696 1.09191 1.10073 1.10761 1.12186 1.13168 1.13871 1.14820 1.18239 1.24234 1.25061 1.26321 1.28068 1.28533 1.28828 1.30318 1.30709 1.31914 1.32471 1.32873 1.34521 1.35713 1.36870 1.36970 1.38194 1.38926 1.39035 1.40976 1.41717 1.42493 1.42932 1.43765 1.45648 1.46347 1.47430 1.49070 1.49848 1.50800 1.52956 1.54061 1.56205 1.57828 1.59188 1.59639 1.59954 1.61784 1.63350 1.66170 1.68119 1.70343 1.70859 1.72604 1.73752 1.75469 1.76284 1.77970 1.82917 1.83705 1.85014 1.88830 1.99198 2.01316 2.02491 2.03319 2.03636 2.07024 2.11746 2.13805 2.15482 2.19554 2.21296 2.24458 2.25613 2.28514 2.29991 2.32001 2.32511 2.34524 2.37366 2.38163 2.43172 2.45958 2.46067 2.54947 2.57320 2.60195 2.62604 2.66912 2.69258 2.70008 2.71363 2.73505 2.75196 2.79241 2.80635 2.82664 2.84203 2.87799 2.89240 3.07067 3.08324 3.08600 3.08979 3.10771 3.11672 3.12682 3.13864 3.15113 3.15866 3.17018 3.17714 3.19170 3.19888 3.23081 3.27440 3.30070 3.30533 3.31714 3.32170 3.33594 3.35849 3.37190 3.48463 3.60485 3.67399 3.68618 3.70345 3.71496 3.71882 3.75170 3.77575 3.79835 3.80214 3.81631 3.82021 3.83062 3.84357 3.87965 3.88766 3.89783 3.90941 3.92452 3.93358 3.94067 3.94898 3.95239 3.95854 3.97133 4.09041 4.22624 4.23832 4.36621 4.64855 4.65035 4.99588 4.99813 5.00400 5.01992 5.02908 5.05663 5.07438 5.09142 5.35787 5.38136 5.40636 5.41438 5.43703 5.45628 5.49877 5.58036 5.62152 5.63806 5.66645 5.67077 5.67880 5.70517 5.73507 5.80777 6.32878 6.33390 6.34784 6.40635 6.43191 6.44532 6.50433 6.63099 6.64315 14.54989 49.86143 49.87623 49.90809 49.91199 49.93028 49.94755 49.95565 49.97441 66.82363 66.84358 66.85068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.158832 -0.509363 -0.482470 -0.385385 -1.004124 0.586273 0.579166 0.376897 0.362236 -0.734376 0.320297 -0.790283 0.413996 0.418341 0.407009 -0.677277 0.310653 -0.683120 0.317223 -0.752685 0.402081 0.349842 -0.641452 0.322438 0.318636 -0.715517 0.365022 0.367109 -0.00000 1.05615047e+00 6.33953115e-01 1.02134309e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6845 1.6113 2.5960 4.0672 -70.9241 -73.8371 -83.5863 -12.9962 11.0411 -5.3695 5.1917 2.2787 -7.4705 -12.9962 11.0411 -5.3695 -78.9422 36.1309 40.6142 61.9926 4.6930 29.2672 19.4532 -31.0123 -13.5625 -3.2590 -1440.7720 -1064.0034 -815.7564 -184.9752 140.8687 25.7681 -21.6759 75.9086 -66.4076 -443.3171 -351.7246 -347.8249 -39.5871 0.5060 -21.3442 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5585007 7.992E-9 1.159E-5 9.2224253,-2.5102744,-6.7121509,7.9828992,8.143197,1.6581644 C01 [X(B1F3H16O8)] -0.9691632 0.8996765 -0.9009978 0.000004168 0.000033441 0.000013896 -0.000006048 0.000000815 0.000011493 0.000008364 -0.000000275 0.000003528 0.000027281 -0.000017264 0.000021056 -0.000000115 -0.000016135 -0.000020392 -0.000007253 0.000013170 0.000004106 0.000000341 0.000004108 0.000009548 -0.000001699 -0.000006551 -0.000001344 0.000008079 -0.000017601 -0.000014599 0.000000409 0.000004459 0.000001435 -0.000001130 0.000000712 -0.000002043 -0.000006450 0.000005771 0.000017582 0.000009706 -0.000002131 0.000000092 -0.000006123 -0.000010524 -0.000002548 0.000002051 0.000010286 -0.000005200 0.000010336 -0.000002943 0.000000790 0.000014909 -0.000010087 -0.000008224 -0.000002862 -0.000029763 0.000002290 0.000004772 0.000005588 -0.000005894 -0.000013965 -0.000006239 -0.000005005 -0.000014583 0.000003297 -0.000012231 -0.000011854 0.000004142 -0.000013898 -0.000001489 0.000014914 -0.000005899 0.000005662 0.000014297 0.000027456 -0.000009107 0.000004927 0.000010532 -0.000014407 -0.000018168 -0.000016885 -0.000016191 0.000000353 -0.000010799 0.000017200 0.000017399 0.000001159 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.732,-1.6403,-.255;1.3265,-.676,-1.1117;-.5285,-2.0149,-.7652;1.5641,-2.7574,-.1725;.547,-1.0455,1.0948;.958,-.1018,1.273;-.4064,-1.0723,1.4796;-1.0707,1.1027,-1.907;-3.053,-.346,-2.3433;-1.785,-1.026,2.1101;-2.2905,-1.8031,1.8384;1.5128,1.2282,1.5678;.8135,1.8616,1.2864;-2.2374,-.2502,1.686;2.2409,1.3334,.916;-.2512,1.6372,-1.8668;.4338,.9798,-1.6708;-2.4377,-.0952,-1.6429;-1.9182,-.8904,-1.441;-.5724,2.7276,.6046;-.4449,2.4569,-.338;-.5831,3.6928,.6108;3.392,1.2056,-.4663;4.2585,.8684,-.2048;2.9333,.4442,-.8534;-2.8602,1.1133,.8565;-2.1242,1.759,.8568;-2.8468,.7399,-.0468; Gaussian 16 GINC-CIBELES2-055 LAMSABHI Optimization 8h2O-BF3/ CONF13 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.732,-1.6403,-.255;1.3265,-.676,-1.1117;-.5285,-2.0149,-.7652;1.5641,-2.7574,-.1725;.547,-1.0455,1.0948;.958,-.1018,1.273;-.4064,-1.0723,1.4796;-1.0707,1.1027,-1.907;-3.053,-.346,-2.3433;-1.785,-1.026,2.1101;-2.2906,-1.8031,1.8384;1.5128,1.2282,1.5678;.8135,1.8616,1.2864;-2.2374,-.2502,1.686;2.2409,1.3334,.916;-.2512,1.6372,-1.8668;.4338,.9798,-1.6708;-2.4377,-.0952,-1.6429;-1.9182,-.8904,-1.441;-.5724,2.7276,.6046;-.4449,2.4569,-.338;-.5831,3.6928,.6108;3.392,1.2056,-.4663;4.2584,.8684,-.2048;2.9333,.4442,-.8534;-2.8602,1.1133,.8565;-2.1242,1.759,.8568;-2.8468,.7399,-.0468; Optimization 8h2O-BF3/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF13/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 1 1 1 1 5 5 6 7 8 8 9 10 10 12 12 13 14 15 16 16 18 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 18 11 14 13 15 20 26 23 17 21 19 28 21 22 27 24 25 27 28 1.4203 1.4105 1.3953 1.4866 1.0446 1.0285 1.4709 1.5167 0.9792 1.8367 0.9654 0.9661 0.9931 0.9846 0.9829 1.7708 1.7133 1.8034 0.9695 1.7455 0.9711 1.8472 0.9889 0.9653 1.8466 0.9658 0.9695 0.9791 0.9775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 8 8 8 9 9 19 13 13 13 21 21 22 15 15 24 14 14 27 18 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 28 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 21 9 19 28 19 28 28 21 22 27 22 27 27 24 25 25 27 28 28 26 109.644 109.2461 109.1502 109.9816 108.8749 109.928 117.8684 116.4029 108.9287 109.5235 105.0896 105.6604 104.8592 104.083 105.5307 103.2654 101.5004 102.6951 122.648 99.5394 89.6676 106.2071 127.0965 108.0007 97.597 119.6777 110.4019 106.3371 95.4526 120.9542 112.9458 93.4238 104.9742 104.5627 97.9575 104.0008 166.9464 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 16 12 10 12 16 20 5 5 16 12 10 12 16 20 6 7 8 13 14 15 21 27 6 7 8 13 14 15 21 27 12 10 18 20 26 23 20 26 12 10 18 20 26 23 20 26 2 3 1 2 2 1 1 1 2 3 1 2 2 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 181.8984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.6865 168.0297 169.9454 173.8982 166.8876 168.5618 169.1341 179.5477 182.0116 174.0695 174.5704 181.4176 178.4531 184.3763 185.4726 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 6 6 13 13 17 17 17 21 21 21 8 8 8 17 17 17 8 9 19 13 13 21 21 22 22 14 27 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 20 20 20 20 20 20 26 26 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 20 20 20 20 20 20 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 28 28 28 26 26 26 26 26 26 28 28 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 21 22 27 21 22 27 24 25 24 25 9 19 28 9 19 28 13 22 27 13 22 27 26 26 26 14 28 14 28 14 28 18 18 -7.2209 125.0161 -126.8785 5.3585 112.5847 -115.1782 33.0993 -80.5174 169.0543 55.4376 87.469 -23.4164 -48.1508 -159.0363 -42.43 63.7007 -157.1532 -51.0225 -65.9717 -179.3469 31.384 41.1465 -72.2287 138.5022 -92.2204 13.6851 160.4604 -93.634 -116.2437 -0.7252 107.1522 139.9246 -104.5568 3.3206 113.5708 -121.6229 3.0776 8.289 133.0953 -102.2042 -63.6065 164.1733 36.3193 2.5142 -97.2132 101.1977 1.4703 -147.4734 112.7992 -45.4826 61.7656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00076 0.00112 0.00134 0.00172 0.00183 0.00265 0.00301 0.00369 0.00463 0.00495 0.00541 0.00572 0.00612 0.00765 0.00835 0.00877 0.00901 0.00993 0.01047 0.01085 0.01110 0.01132 0.01239 0.01321 0.01433 0.01471 0.01519 0.01618 0.01745 0.01859 0.01948 0.02051 0.02170 0.02178 0.02431 0.02485 0.02955 0.03376 0.03432 0.04011 0.04244 0.04818 0.05264 0.05575 0.05980 0.06320 0.06409 0.06881 0.07424 0.08278 0.09743 0.09961 0.14567 0.18288 0.19265 0.24907 0.27072 0.27970 0.33420 0.33799 0.38158 0.39755 0.41677 0.42534 0.43961 0.44487 0.47132 0.47161 0.47401 0.49586 0.50313 0.50666 0.52403 0.52493 0.52643 0.52673 0.69500 Angle between quadratic step and forces= 78.83 degrees. 1 2 3 0.00077246 0.00000128 0.00000000 0.00000070 0.00000033 0.00000033 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 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 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 2.68403 2.66551 2.63681 2.80920 1.97394 1.94360 2.77967 2.86614 1.85044 3.47084 1.82425 1.82557 1.87676 1.86067 1.85735 3.34627 3.23758 3.40790 1.83200 3.29852 1.83517 3.49073 1.86878 1.82409 3.48949 1.82506 1.83214 1.85018 1.84727 1.91365 1.90670 1.90503 1.91954 1.90022 1.91861 2.05719 2.03161 1.90116 1.91155 1.83416 1.84412 1.83014 1.81659 1.84186 1.80232 1.77152 1.79237 2.14061 1.73729 1.56500 1.85366 2.21825 1.88497 1.70339 2.08877 1.92688 1.85593 1.66596 2.11105 1.97128 1.63055 1.83215 1.82496 1.70968 1.81516 2.91376 3.17473 3.20593 2.93267 2.96611 3.03510 2.91274 2.94196 2.95195 3.13370 3.17670 3.03809 3.04683 3.16633 3.11459 3.21797 3.23711 -0.12603 2.18194 -2.21445 0.09352 1.96497 -2.01024 0.57769 -1.40529 2.95055 0.96757 1.52662 -0.40869 -0.84039 -2.77571 -0.74054 1.11179 -2.74284 -0.89051 -1.15142 -3.13019 0.54775 0.71814 -1.26063 2.41732 -1.60955 0.23885 2.80056 -1.63422 -2.02884 -0.01266 1.87016 2.44215 -1.82486 0.05795 1.98218 -2.12272 0.05371 0.14467 2.32295 -1.78380 -1.11014 2.86536 0.63389 0.04388 -1.69669 1.76623 0.02566 -2.57390 1.96872 -0.79382 1.07801 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00011 -0.00012 -0.00002 0.00002 0.00016 -0.00004 -0.00000 0.00061 0.00001 0.00000 -0.00005 -0.00007 0.00006 0.00118 0.00052 -0.00036 0.00002 0.00006 -0.00003 0.00044 0.00000 0.00001 0.00032 0.00003 0.00002 -0.00001 -0.00007 -0.00004 -0.00001 0.00005 0.00004 -0.00002 -0.00003 0.00004 0.00019 0.00008 -0.00000 0.00040 -0.00004 -0.00031 0.00002 -0.00014 0.00008 -0.00019 0.00076 -0.00080 -0.00092 -0.00079 -0.00003 0.00153 0.00052 -0.00010 -0.00019 0.00093 -0.00013 -0.00011 -0.00048 -0.00234 -0.00039 0.00003 -0.00021 -0.00029 -0.00010 0.00004 -0.00009 0.00003 0.00016 -0.00032 0.00005 0.00035 0.00041 -0.00091 0.00008 -0.00021 0.00020 -0.00023 0.00009 0.00017 -0.00019 0.00028 -0.00080 -0.00042 -0.00078 -0.00039 -0.00080 -0.00041 -0.00013 -0.00032 0.00027 0.00009 0.00079 0.00107 0.00036 0.00064 -0.00012 -0.00034 -0.00030 -0.00053 0.00046 0.00080 0.00039 0.00026 0.00060 0.00019 0.00010 -0.00025 0.00037 0.00002 0.00238 0.00109 0.00155 0.00157 0.00029 0.00075 0.00026 -0.00011 -0.00068 0.00001 -0.00036 -0.00093 -0.00620 -0.00530 -0.00741 -0.00054 -0.00001 -0.00071 -0.00017 -0.00121 -0.00067 0.00663 0.00629 -0.00002 -0.00000 0.00011 -0.00012 -0.00002 0.00002 0.00016 -0.00004 -0.00000 0.00061 0.00001 0.00000 -0.00005 -0.00007 0.00006 0.00118 0.00052 -0.00036 0.00002 0.00006 -0.00003 0.00044 0.00000 0.00001 0.00032 0.00003 0.00002 -0.00001 -0.00007 -0.00004 -0.00001 0.00005 0.00004 -0.00002 -0.00003 0.00004 0.00019 0.00008 -0.00000 0.00040 -0.00004 -0.00031 0.00002 -0.00014 0.00008 -0.00019 0.00076 -0.00080 -0.00093 -0.00079 -0.00003 0.00153 0.00052 -0.00010 -0.00019 0.00093 -0.00013 -0.00011 -0.00048 -0.00234 -0.00039 0.00003 -0.00021 -0.00029 -0.00010 0.00004 -0.00009 0.00003 0.00016 -0.00032 0.00005 0.00035 0.00041 -0.00091 0.00008 -0.00021 0.00020 -0.00023 0.00009 0.00017 -0.00019 0.00028 -0.00080 -0.00042 -0.00078 -0.00039 -0.00080 -0.00041 -0.00013 -0.00032 0.00027 0.00009 0.00079 0.00107 0.00036 0.00064 -0.00012 -0.00034 -0.00030 -0.00053 0.00046 0.00080 0.00039 0.00026 0.00060 0.00019 0.00010 -0.00025 0.00037 0.00002 0.00238 0.00109 0.00155 0.00157 0.00029 0.00075 0.00026 -0.00010 -0.00068 0.00001 -0.00036 -0.00093 -0.00620 -0.00530 -0.00741 -0.00054 -0.00001 -0.00071 -0.00017 -0.00121 -0.00067 0.00663 0.00629 2.68402 2.66551 2.63692 2.80908 1.97392 1.94362 2.77984 2.86610 1.85044 3.47145 1.82426 1.82558 1.87670 1.86060 1.85741 3.34745 3.23810 3.40754 1.83202 3.29858 1.83514 3.49117 1.86878 1.82410 3.48981 1.82508 1.83215 1.85017 1.84721 1.91361 1.90670 1.90508 1.91958 1.90021 1.91858 2.05723 2.03180 1.90124 1.91154 1.83456 1.84408 1.82983 1.81661 1.84172 1.80240 1.77133 1.79313 2.13982 1.73636 1.56421 1.85363 2.21978 1.88549 1.70329 2.08858 1.92780 1.85580 1.66585 2.11057 1.96894 1.63017 1.83218 1.82475 1.70939 1.81505 2.91381 3.17464 3.20596 2.93284 2.96579 3.03515 2.91309 2.94237 2.95104 3.13378 3.17649 3.03829 3.04660 3.16642 3.11477 3.21779 3.23739 -0.12683 2.18152 -2.21523 0.09313 1.96418 -2.01065 0.57756 -1.40561 2.95083 0.96766 1.52742 -0.40762 -0.84003 -2.77507 -0.74066 1.11145 -2.74314 -0.89104 -1.15097 -3.12939 0.54815 0.71840 -1.26003 2.41751 -1.60945 0.23860 2.80093 -1.63421 -2.02646 -0.01156 1.87171 2.44372 -1.82457 0.05870 1.98245 -2.12283 0.05303 0.14468 2.32260 -1.78473 -1.11634 2.86007 0.62648 0.04334 -1.69670 1.76552 0.02549 -2.57510 1.96805 -0.78719 1.08430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.003134 0.000772 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.060475e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.9590401466 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0305960019 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.420329 0.000000 1.410529 2.313855 0.000000 1.395340 2.295832 2.298193 0.000000 1.486567 2.369070 2.357147 2.360263 0.000000 2.180068 2.480323 3.166043 3.083587 1.044564 0.000000 2.151162 3.142419 2.437790 3.074365 1.028509 1.686997 0.000000 3.674605 3.089069 3.364070 4.985023 4.030116 3.959570 4.079303 0.000000 4.512480 4.561293 3.413014 5.643130 5.026868 5.405968 4.706013 2.493668 0.000000 3.508077 4.492668 3.290021 4.407328 2.543597 3.013154 1.516696 4.601999 4.680014 0.000000 3.680301 4.801705 3.150929 4.451132 3.029668 3.710398 2.052547 4.894826 4.493415 0.966052 0.000000 3.487188 3.292425 4.486394 4.349197 2.515151 1.470939 2.997197 4.331769 6.214567 4.031303 4.871101 0.000000 3.826966 3.528859 4.586633 4.901640 2.925514 1.968750 3.183224 3.784617 5.744290 3.971029 4.834227 0.984625 0.000000 3.810132 4.550759 3.470281 4.918434 2.955493 3.225356 2.017658 4.012589 4.112089 0.993136 1.561262 4.032823 3.731912 0.000000 3.534287 2.997565 4.659165 4.286856 2.925802 1.957873 3.621222 4.357684 6.439634 4.816766 5.587750 0.982868 1.566447 4.812079 0.000000 3.782442 2.900000 3.824718 5.047609 4.074910 3.787430 4.308609 0.979212 3.465512 5.026060 5.451905 3.882757 3.335645 4.486623 3.747995 0.000000 2.993076 1.962398 3.273315 4.181982 3.429704 3.179688 3.852551 1.527857 3.790453 4.820974 5.242247 3.422642 3.109092 4.462766 3.175292 0.969452 0.000000 3.789602 3.845626 2.846208 5.026356 4.160131 4.475849 3.851150 1.836690 0.965354 3.921412 3.880473 5.259927 4.793739 3.338527 5.520787 2.798602 3.066292 0.000000 2.998741 3.268366 1.911119 4.149825 3.539953 4.032322 3.293719 2.215337 1.548653 3.556162 3.424319 5.031191 4.740646 3.207761 5.272485 3.057589 3.013686 0.971130 0.000000 4.638860 4.258578 4.936560 5.937439 3.966039 3.285496 3.902855 3.032543 4.928414 4.222145 5.000144 2.743070 1.770772 3.578940 3.155305 2.720275 3.040480 4.061821 4.368640 0.000000 4.263735 3.681215 4.492984 5.590373 3.911972 3.333243 3.969951 2.164988 4.321926 4.463175 5.127465 2.995782 2.139299 3.825973 3.169988 1.745500 2.174940 3.491025 3.819889 0.988914 0.000000 5.560659 5.069435 5.871483 6.843099 4.895124 4.148752 4.846827 3.644952 5.580179 5.095044 5.884487 3.373839 2.399992 4.409073 3.692534 3.236405 3.687822 4.782020 5.195952 0.965267 1.564196 0.000000 3.901225 2.867618 5.082501 4.374063 3.949456 3.264812 4.837690 4.690632 6.889748 6.198392 6.830497 2.769386 3.186078 6.200171 1.803384 3.926972 3.202027 6.087919 5.791508 4.379547 4.037903 4.811217 0.000000 4.328017 3.435649 5.616261 4.517322 4.373364 3.744098 5.325795 5.599260 7.713909 6.743249 7.362130 3.287879 3.883030 6.857278 2.354343 4.867271 4.097478 6.916309 6.540025 5.239217 4.966184 5.664172 0.965778 0.000000 3.090170 1.975692 4.247283 3.548025 3.421834 2.953247 4.347002 4.192292 6.219287 5.762547 6.291669 2.914566 3.328847 5.802320 2.097858 3.548414 2.683726 5.455481 5.065890 4.430545 3.965980 5.006188 0.969526 1.535116 0.000000 4.660676 4.960191 4.225233 5.967867 4.040591 4.028459 3.344608 3.292284 3.522071 2.702636 3.129574 4.431987 3.773676 1.713254 5.106237 3.807584 4.153968 2.808182 3.190715 2.811247 3.010913 3.449529 6.391306 7.201495 6.077511 0.000000 4.577091 4.659566 4.406814 5.921228 3.880384 3.624341 3.369735 3.029744 3.941330 3.072798 3.698635 3.743716 2.970716 2.176544 4.386272 3.307777 3.679625 3.128106 3.513098 1.846558 2.175951 2.484976 5.699668 6.531382 5.498388 0.979071 0.000000 4.303125 4.533759 3.671488 5.630550 4.001129 4.114216 3.401457 2.597358 2.548574 2.982997 3.214126 4.674588 4.053785 2.086749 5.211956 3.294623 3.668404 1.847213 2.337523 3.089938 2.966781 3.778391 6.270245 7.108166 5.843597 0.977536 1.541835 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0871,-1.4431,.1047;-1.5336,-.4018,.9612;.0125,-2.1022,.6929;-2.1297,-2.347,-.1025;-.6589,-.8574,-1.1928;-.8394,.1589,-1.353;.2967,-1.0794,-1.5016;1.11,.7798,2.0371;2.6867,-1.0822,2.5523;1.7034,-1.3149,-2.0173;2.0033,-2.1927,-1.7477;-1.0661,1.5875,-1.6203;-.2746,2.0422,-1.2512;2.2727,-.6721,-1.5183;-1.8095,1.8274,-1.0238;.4318,1.482,1.9603;-.3585,.9979,1.6761;2.2047,-.6788,1.8195;1.5461,-1.3334,1.5353;1.1991,2.5594,-.4167;.9329,2.2912,.4971;1.418,3.4984,-.3712;-3.0794,1.9078,.2541;-3.9713,1.7778,-.0927;-2.8318,1.0516,.6357;3.0984,.4925,-.5711;2.5219,1.2835,-.5958;2.9245,.1005,.3073; 0.5934826 0.5041480 0.4092411 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.53D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558500659005 -936.558500659 1 9.335191727837e+02 -4.129512867731e+03 1.304495638894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.96D+01 1.05D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.67D+00 1.21D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.41D-02 1.91D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.16D-04 8.84D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.18D-07 3.80D-05. 61 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.88D-10 1.22D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.39D-13 3.30D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.05D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 489 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.805 -1.580 107.033 -0.668 -0.891 99.384 101.353 -1.205 101.429 0.580 -1.234 92.767 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7917.800S Fri May 5 11:02:19 2023 -24.66090 -24.65725 -24.64792 -19.16063 -19.14079 -19.13526 -19.13487 -19.13136 -19.12857 -19.12394 -19.11813 -6.87499 -1.21297 -1.17180 -1.16453 -1.06201 -1.03258 -1.02854 -1.02304 -1.02213 -1.01102 -1.00585 -0.99940 -0.59958 -0.58097 -0.55487 -0.55178 -0.54482 -0.54029 -0.53632 -0.53167 -0.52619 -0.52517 -0.51328 -0.50500 -0.44516 -0.44102 -0.43045 -0.42752 -0.42051 -0.41459 -0.41004 -0.40467 -0.40009 -0.39820 -0.38990 -0.37995 -0.37705 -0.36696 -0.33851 -0.33606 -0.33425 -0.32940 -0.32843 -0.32432 -0.31961 -0.00519 0.01764 0.02576 0.03131 0.05609 0.07123 0.07786 0.08478 0.09061 0.11108 0.11659 0.12167 0.12848 0.13226 0.13860 0.14838 0.14880 0.15298 0.16148 0.16938 0.17424 0.18479 0.19107 0.19343 0.19782 0.20226 0.20799 0.20959 0.21845 0.22308 0.22671 0.23169 0.23747 0.24425 0.25373 0.25837 0.26123 0.26732 0.26973 0.27546 0.27895 0.28283 0.28783 0.28944 0.29349 0.29628 0.29981 0.31014 0.31184 0.32317 0.33104 0.33377 0.35149 0.35945 0.37300 0.38478 0.38771 0.40854 0.41150 0.42315 0.45140 0.45628 0.46180 0.47397 0.49290 0.50131 0.51204 0.51883 0.53124 0.53530 0.54663 0.55583 0.55873 0.56667 0.57451 0.57711 0.58900 0.59339 0.60455 0.61444 0.63870 0.65395 0.66126 0.67140 0.67303 0.69032 0.73284 0.77907 0.91867 0.94429 0.95515 0.96274 0.98109 0.98286 0.99391 1.00035 1.01749 1.02089 1.03096 1.04230 1.04689 1.06258 1.06625 1.07582 1.07925 1.08696 1.09191 1.10073 1.10761 1.12186 1.13168 1.13871 1.14820 1.18239 1.24234 1.25061 1.26321 1.28068 1.28533 1.28828 1.30318 1.30709 1.31914 1.32471 1.32873 1.34521 1.35713 1.36870 1.36970 1.38194 1.38926 1.39035 1.40976 1.41717 1.42493 1.42932 1.43765 1.45648 1.46347 1.47430 1.49070 1.49848 1.50800 1.52956 1.54061 1.56205 1.57828 1.59188 1.59639 1.59954 1.61784 1.63350 1.66170 1.68119 1.70343 1.70859 1.72604 1.73752 1.75469 1.76284 1.77970 1.82917 1.83705 1.85014 1.88830 1.99198 2.01316 2.02491 2.03319 2.03636 2.07024 2.11746 2.13805 2.15482 2.19554 2.21296 2.24458 2.25613 2.28514 2.29991 2.32001 2.32511 2.34524 2.37366 2.38163 2.43172 2.45958 2.46067 2.54947 2.57320 2.60195 2.62604 2.66912 2.69258 2.70008 2.71363 2.73505 2.75196 2.79241 2.80635 2.82664 2.84203 2.87799 2.89240 3.07067 3.08324 3.08600 3.08979 3.10771 3.11672 3.12682 3.13864 3.15113 3.15866 3.17018 3.17714 3.19170 3.19888 3.23081 3.27441 3.30070 3.30533 3.31714 3.32170 3.33594 3.35849 3.37190 3.48463 3.60485 3.67399 3.68618 3.70345 3.71496 3.71882 3.75170 3.77575 3.79835 3.80214 3.81631 3.82021 3.83062 3.84357 3.87965 3.88766 3.89783 3.90941 3.92452 3.93358 3.94067 3.94898 3.95239 3.95854 3.97133 4.09041 4.22624 4.23832 4.36621 4.64855 4.65035 4.99588 4.99813 5.00400 5.01992 5.02908 5.05663 5.07438 5.09142 5.35787 5.38136 5.40636 5.41438 5.43703 5.45628 5.49877 5.58036 5.62152 5.63806 5.66645 5.67077 5.67880 5.70518 5.73507 5.80777 6.32878 6.33390 6.34784 6.40635 6.43191 6.44532 6.50433 6.63099 6.64315 14.54989 49.86143 49.87623 49.90809 49.91199 49.93028 49.94755 49.95565 49.97442 66.82362 66.84358 66.85068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.158832 -0.509363 -0.482470 -0.385385 -1.004124 0.586273 0.579166 0.376897 0.362236 -0.734375 0.320297 -0.790281 0.413995 0.418341 0.407008 -0.677277 0.310653 -0.683120 0.317223 -0.752684 0.402081 0.349842 -0.641453 0.322438 0.318636 -0.715517 0.365022 0.367109 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 1.158832 -0.509363 -0.482470 -0.385385 0.161315 0.004263 0.030722 0.010273 -0.003661 -0.000762 -0.000378 0.016614 0.00000 1.05615033e+00 6.33954011e-01 1.02134041e+00 1.07805164e+02 -1.58012004e+00 1.07032927e+02 -6.67570857e-01 -8.91424102e-01 9.93843641e+01 -20.3898 -0.8518 -0.0008 0.0005 0.0010 9.2710 32.3140 35.5527 44.1052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8746 34.5720 43.9400 55.7576 57.6530 71.1254 78.1177 94.3237 105.7839 117.2784 122.9222 133.8913 173.9367 176.9457 183.7595 204.6855 211.0304 222.1333 225.2992 235.6243 244.4574 254.2909 260.6823 269.7522 286.7229 314.8523 332.6725 344.4937 380.9763 393.2337 416.9198 459.5364 474.1651 484.6497 495.4799 506.9978 516.0428 531.3869 572.6708 614.9940 660.7233 672.0199 710.9564 740.1790 758.6553 823.2875 845.2307 885.6625 948.5567 967.5813 1021.1827 1065.7340 1120.0535 1290.3358 1580.3328 1594.0476 1600.7286 1637.2354 1644.8449 1649.2232 1658.5846 1741.8252 2249.4762 2581.7339 3225.0079 3299.6451 3410.5304 3447.7798 3521.0669 3530.1344 3569.1320 3699.9060 3726.4048 3750.5109 3817.6536 3828.6742 3834.4800 3838.9634 6.4381 6.0538 7.2967 7.3943 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0.248025e+07 6.394495 14.723870 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6845 1.6114 2.5960 4.0672 -70.9241 -73.8371 -83.5863 -12.9962 11.0411 -5.3695 5.1917 2.2787 -7.4705 -12.9962 11.0411 -5.3695 -78.9422 36.1308 40.6142 61.9926 4.6930 29.2672 19.4532 -31.0124 -13.5624 -3.2590 -1440.7721 -1064.0039 -815.7566 -184.9752 140.8687 25.7681 -21.6759 75.9086 -66.4076 -443.3172 -351.7247 -347.8250 -39.5872 0.5060 -21.3442 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5585007 6.827E-9 1.16E-5 0.2088709 0.2327846 -936.3257161 -936.3247719 -936.4025337 9.2224229,-2.5102871,-6.7121358,7.9829032,8.1431992,1.6581689 C01 [X(B1F3H16O8)] -0.9691627 0.8996772 -0.9009951 2.3104967 -0.0748655 -0.0298744 -0.0520009 2.4027877 0.1003342 -0.0648727 0.0783717 2.3699215 -0.8178647 -0.2130637 0.1701907 -0.2111097 -1.0618799 0.3149922 0.1757544 0.3047868 -0.8815326 -1.2388138 -0.1160444 -0.2962883 -0.0949813 -0.689639 -0.0770146 -0.2741752 -0.0666513 -0.7360258 -0.8470205 0.3737975 -0.0063274 0.3582995 -1.0912609 -0.0022839 -0.0107148 0.0110287 -0.6071742 -1.4075447 -0.2463762 0.267398 -0.2667852 -1.4143885 -0.3332162 0.2726656 -0.3533274 -1.3214343 0.603097 0.5380754 0.1554887 0.5527367 1.5827349 0.2427305 0.1510472 0.2210302 0.4233585 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-0.0542044 0.5019976 0.2244204 -0.0163159 0.1811651 0.7267218 108.316593|1.3982657|106.2764387|-1.0940655|1.2717739|99.6294241 0.000004122 0.000033623 0.000013853 -0.000006066 0.000000789 0.000011533 0.000008333 -0.000000290 0.000003517 0.000027389 -0.000017417 0.000021072 -0.000000114 -0.000016225 -0.000020446 -0.000007151 0.000013347 0.000004193 0.000000249 0.000004098 0.000009606 -0.000001720 -0.000006561 -0.000001336 0.000008083 -0.000017600 -0.000014579 0.000000287 0.000004470 0.000001220 -0.000001055 0.000000861 -0.000001974 -0.000006531 0.000005856 0.000017138 0.000009990 -0.000002322 0.000000251 -0.000006042 -0.000010727 -0.000002409 0.000001814 0.000010298 -0.000004913 0.000010356 -0.000002940 0.000000753 0.000014916 -0.000010098 -0.000008221 -0.000002874 -0.000029766 0.000002279 0.000004778 0.000005592 -0.000005904 -0.000013993 -0.000006150 -0.000005105 -0.000014607 0.000003361 -0.000012119 -0.000011852 0.000004040 -0.000013911 -0.000001399 0.000014953 -0.000005885 0.000005645 0.000014307 0.000027449 -0.000009140 0.000004875 0.000010484 -0.000014460 -0.000018145 -0.000016900 -0.000016157 0.000000378 -0.000010798 0.000017201 0.000017395 0.000001152 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.732,-1.6403,-.255;1.3265,-.676,-1.1117;-.5285,-2.0149,-.7652;1.5641,-2.7574,-.1725;.547,-1.0455,1.0948;.958,-.1018,1.273;-.4064,-1.0723,1.4796;-1.0707,1.1027,-1.907;-3.053,-.346,-2.3433;-1.785,-1.026,2.1101;-2.2905,-1.8031,1.8384;1.5128,1.2282,1.5678;.8135,1.8616,1.2864;-2.2374,-.2502,1.686;2.2409,1.3334,.916;-.2512,1.6372,-1.8668;.4338,.9798,-1.6708;-2.4377,-.0952,-1.6429;-1.9182,-.8904,-1.441;-.5724,2.7276,.6046;-.4449,2.4569,-.338;-.5831,3.6928,.6108;3.392,1.2056,-.4663;4.2585,.8684,-.2048;2.9333,.4442,-.8534;-2.8602,1.1133,.8565;-2.1242,1.759,.8568;-2.8468,.7399,-.0468; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.732,-1.6403,-.255;1.3265,-.676,-1.1117;-.5285,-2.0149,-.7652;1.5641,-2.7574,-.1725;.547,-1.0455,1.0948;.958,-.1018,1.273;-.4064,-1.0723,1.4796;-1.0707,1.1027,-1.907;-3.053,-.346,-2.3433;-1.785,-1.026,2.1101;-2.2906,-1.8031,1.8384;1.5128,1.2282,1.5678;.8135,1.8616,1.2864;-2.2374,-.2502,1.686;2.2409,1.3334,.916;-.2512,1.6372,-1.8668;.4338,.9798,-1.6708;-2.4377,-.0952,-1.6429;-1.9182,-.8904,-1.441;-.5724,2.7276,.6046;-.4449,2.4569,-.338;-.5831,3.6928,.6108;3.392,1.2056,-.4663;4.2584,.8684,-.2048;2.9333,.4442,-.8534;-2.8602,1.1133,.8565;-2.1242,1.759,.8568;-2.8468,.7399,-.0468; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.9590401466 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0305960019 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.420329 0.000000 1.410529 2.313855 0.000000 1.395340 2.295832 2.298193 0.000000 1.486567 2.369070 2.357147 2.360263 0.000000 2.180068 2.480323 3.166043 3.083587 1.044564 0.000000 2.151162 3.142419 2.437790 3.074365 1.028509 1.686997 0.000000 3.674605 3.089069 3.364070 4.985023 4.030116 3.959570 4.079303 0.000000 4.512480 4.561293 3.413014 5.643130 5.026868 5.405968 4.706013 2.493668 0.000000 3.508077 4.492668 3.290021 4.407328 2.543597 3.013154 1.516696 4.601999 4.680014 0.000000 3.680301 4.801705 3.150929 4.451132 3.029668 3.710398 2.052547 4.894826 4.493415 0.966052 0.000000 3.487188 3.292425 4.486394 4.349197 2.515151 1.470939 2.997197 4.331769 6.214567 4.031303 4.871101 0.000000 3.826966 3.528859 4.586633 4.901640 2.925514 1.968750 3.183224 3.784617 5.744290 3.971029 4.834227 0.984625 0.000000 3.810132 4.550759 3.470281 4.918434 2.955493 3.225356 2.017658 4.012589 4.112089 0.993136 1.561262 4.032823 3.731912 0.000000 3.534287 2.997565 4.659165 4.286856 2.925802 1.957873 3.621222 4.357684 6.439634 4.816766 5.587750 0.982868 1.566447 4.812079 0.000000 3.782442 2.900000 3.824718 5.047609 4.074910 3.787430 4.308609 0.979212 3.465512 5.026060 5.451905 3.882757 3.335645 4.486623 3.747995 0.000000 2.993076 1.962398 3.273315 4.181982 3.429704 3.179688 3.852551 1.527857 3.790453 4.820974 5.242247 3.422642 3.109092 4.462766 3.175292 0.969452 0.000000 3.789602 3.845626 2.846208 5.026356 4.160131 4.475849 3.851150 1.836690 0.965354 3.921412 3.880473 5.259927 4.793739 3.338527 5.520787 2.798602 3.066292 0.000000 2.998741 3.268366 1.911119 4.149825 3.539953 4.032322 3.293719 2.215337 1.548653 3.556162 3.424319 5.031191 4.740646 3.207761 5.272485 3.057589 3.013686 0.971130 0.000000 4.638860 4.258578 4.936560 5.937439 3.966039 3.285496 3.902855 3.032543 4.928414 4.222145 5.000144 2.743070 1.770772 3.578940 3.155305 2.720275 3.040480 4.061821 4.368640 0.000000 4.263735 3.681215 4.492984 5.590373 3.911972 3.333243 3.969951 2.164988 4.321926 4.463175 5.127465 2.995782 2.139299 3.825973 3.169988 1.745500 2.174940 3.491025 3.819889 0.988914 0.000000 5.560659 5.069435 5.871483 6.843099 4.895124 4.148752 4.846827 3.644952 5.580179 5.095044 5.884487 3.373839 2.399992 4.409073 3.692534 3.236405 3.687822 4.782020 5.195952 0.965267 1.564196 0.000000 3.901225 2.867618 5.082501 4.374063 3.949456 3.264812 4.837690 4.690632 6.889748 6.198392 6.830497 2.769386 3.186078 6.200171 1.803384 3.926972 3.202027 6.087919 5.791508 4.379547 4.037903 4.811217 0.000000 4.328017 3.435649 5.616261 4.517322 4.373364 3.744098 5.325795 5.599260 7.713909 6.743249 7.362130 3.287879 3.883030 6.857278 2.354343 4.867271 4.097478 6.916309 6.540025 5.239217 4.966184 5.664172 0.965778 0.000000 3.090170 1.975692 4.247283 3.548025 3.421834 2.953247 4.347002 4.192292 6.219287 5.762547 6.291669 2.914566 3.328847 5.802320 2.097858 3.548414 2.683726 5.455481 5.065890 4.430545 3.965980 5.006188 0.969526 1.535116 0.000000 4.660676 4.960191 4.225233 5.967867 4.040591 4.028459 3.344608 3.292284 3.522071 2.702636 3.129574 4.431987 3.773676 1.713254 5.106237 3.807584 4.153968 2.808182 3.190715 2.811247 3.010913 3.449529 6.391306 7.201495 6.077511 0.000000 4.577091 4.659566 4.406814 5.921228 3.880384 3.624341 3.369735 3.029744 3.941330 3.072798 3.698635 3.743716 2.970716 2.176544 4.386272 3.307777 3.679625 3.128106 3.513098 1.846558 2.175951 2.484976 5.699668 6.531382 5.498388 0.979071 0.000000 4.303125 4.533759 3.671488 5.630550 4.001129 4.114216 3.401457 2.597358 2.548574 2.982997 3.214126 4.674588 4.053785 2.086749 5.211956 3.294623 3.668404 1.847213 2.337523 3.089938 2.966781 3.778391 6.270245 7.108166 5.843597 0.977536 1.541835 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0871,-1.4431,.1047;-1.5336,-.4018,.9612;.0125,-2.1022,.6929;-2.1297,-2.347,-.1025;-.6589,-.8574,-1.1928;-.8394,.1589,-1.353;.2967,-1.0794,-1.5016;1.11,.7798,2.0371;2.6867,-1.0822,2.5523;1.7034,-1.3149,-2.0173;2.0033,-2.1927,-1.7477;-1.0661,1.5875,-1.6203;-.2746,2.0422,-1.2512;2.2727,-.6721,-1.5183;-1.8095,1.8274,-1.0238;.4318,1.482,1.9603;-.3585,.9979,1.6761;2.2047,-.6788,1.8195;1.5461,-1.3334,1.5353;1.1991,2.5594,-.4167;.9329,2.2912,.4971;1.418,3.4984,-.3712;-3.0794,1.9078,.2541;-3.9713,1.7778,-.0927;-2.8318,1.0516,.6357;3.0984,.4925,-.5711;2.5219,1.2835,-.5958;2.9245,.1005,.3073; 0.5934826 0.5041480 0.4092411 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.53D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558500659035 -936.558500658991 0.000000000044 -936.558500659 2 9.335191904888e+02 -4.129512898598e+03 1.304495652056e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT171.200S Fri May 5 11:02:41 2023 -24.66090 -24.65725 -24.64792 -19.16063 -19.14079 -19.13526 -19.13487 -19.13136 -19.12857 -19.12394 -19.11813 -6.87499 -1.21297 -1.17180 -1.16453 -1.06201 -1.03258 -1.02854 -1.02304 -1.02213 -1.01102 -1.00585 -0.99940 -0.59958 -0.58097 -0.55487 -0.55178 -0.54482 -0.54029 -0.53632 -0.53167 -0.52619 -0.52517 -0.51328 -0.50500 -0.44516 -0.44102 -0.43045 -0.42752 -0.42051 -0.41459 -0.41004 -0.40467 -0.40009 -0.39820 -0.38990 -0.37995 -0.37705 -0.36696 -0.33851 -0.33606 -0.33425 -0.32940 -0.32843 -0.32432 -0.31961 -0.00519 0.01764 0.02576 0.03131 0.05609 0.07123 0.07786 0.08478 0.09061 0.11108 0.11659 0.12167 0.12848 0.13226 0.13860 0.14838 0.14880 0.15298 0.16148 0.16938 0.17424 0.18479 0.19107 0.19343 0.19782 0.20226 0.20799 0.20959 0.21845 0.22308 0.22671 0.23169 0.23747 0.24425 0.25373 0.25837 0.26123 0.26732 0.26973 0.27546 0.27895 0.28283 0.28783 0.28944 0.29349 0.29628 0.29981 0.31014 0.31184 0.32317 0.33104 0.33377 0.35149 0.35945 0.37300 0.38478 0.38771 0.40854 0.41150 0.42315 0.45140 0.45628 0.46180 0.47397 0.49290 0.50131 0.51204 0.51883 0.53124 0.53530 0.54663 0.55583 0.55873 0.56667 0.57451 0.57711 0.58900 0.59339 0.60455 0.61444 0.63870 0.65395 0.66126 0.67140 0.67303 0.69032 0.73284 0.77907 0.91867 0.94429 0.95515 0.96274 0.98109 0.98286 0.99391 1.00035 1.01749 1.02089 1.03096 1.04230 1.04689 1.06258 1.06625 1.07582 1.07925 1.08696 1.09191 1.10073 1.10761 1.12186 1.13168 1.13871 1.14820 1.18239 1.24234 1.25061 1.26321 1.28068 1.28533 1.28828 1.30318 1.30709 1.31914 1.32471 1.32873 1.34521 1.35713 1.36870 1.36970 1.38194 1.38926 1.39035 1.40976 1.41717 1.42493 1.42932 1.43765 1.45648 1.46347 1.47430 1.49070 1.49848 1.50800 1.52956 1.54061 1.56205 1.57828 1.59188 1.59639 1.59954 1.61784 1.63350 1.66170 1.68119 1.70343 1.70859 1.72604 1.73752 1.75469 1.76284 1.77970 1.82917 1.83705 1.85014 1.88830 1.99198 2.01316 2.02491 2.03319 2.03636 2.07024 2.11746 2.13805 2.15482 2.19554 2.21296 2.24458 2.25613 2.28514 2.29991 2.32001 2.32511 2.34524 2.37366 2.38163 2.43172 2.45958 2.46067 2.54947 2.57320 2.60195 2.62604 2.66912 2.69258 2.70008 2.71363 2.73505 2.75196 2.79241 2.80635 2.82664 2.84203 2.87799 2.89240 3.07067 3.08324 3.08600 3.08979 3.10771 3.11672 3.12682 3.13864 3.15113 3.15866 3.17018 3.17714 3.19170 3.19888 3.23081 3.27440 3.30070 3.30533 3.31714 3.32170 3.33594 3.35849 3.37190 3.48463 3.60485 3.67399 3.68618 3.70345 3.71496 3.71882 3.75170 3.77575 3.79835 3.80214 3.81631 3.82021 3.83062 3.84357 3.87965 3.88766 3.89783 3.90941 3.92452 3.93358 3.94067 3.94898 3.95239 3.95854 3.97133 4.09041 4.22624 4.23832 4.36621 4.64855 4.65035 4.99588 4.99813 5.00400 5.01992 5.02908 5.05663 5.07438 5.09142 5.35787 5.38136 5.40636 5.41438 5.43703 5.45628 5.49877 5.58036 5.62152 5.63806 5.66645 5.67077 5.67880 5.70518 5.73507 5.80777 6.32878 6.33390 6.34784 6.40635 6.43191 6.44532 6.50433 6.63099 6.64315 14.54989 49.86143 49.87623 49.90809 49.91199 49.93028 49.94755 49.95565 49.97441 66.82363 66.84358 66.85068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.158832 -0.509363 -0.482470 -0.385385 -1.004124 0.586273 0.579166 0.376897 0.362236 -0.734376 0.320297 -0.790282 0.413996 0.418341 0.407008 -0.677277 0.310653 -0.683120 0.317223 -0.752684 0.402081 0.349842 -0.641453 0.322438 0.318636 -0.715517 0.365022 0.367109 -0.00000 2.6845 1.6113 2.5960 4.0672 -70.9241 -73.8371 -83.5863 -12.9962 11.0411 -5.3695 5.1917 2.2787 -7.4705 -12.9962 11.0411 -5.3695 -78.9422 36.1309 40.6142 61.9926 4.6930 29.2672 19.4532 -31.0123 -13.5624 -3.2590 -1440.7720 -1064.0036 -815.7565 -184.9752 140.8687 25.7681 -21.6759 75.9086 -66.4076 -443.3171 -351.7247 -347.8249 -39.5872 0.5060 -21.3442 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-055 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5585007 RMSD=6.357e-09 Dipole=-0.969163,0.8996768,-0.9009967 Quadrupole=9.2224252,-2.5102797,-6.7121455,7.9829013,8.1431974,1.6581664 PG=C01 [X(B1F3H16O8)] 0 0.7320187461 -1.6403326809 -0.2549943921 0 1.3264886268 -0.6759608666 -1.1116903292 0 -0.5285091671 -2.0149414293 -0.7652209322 0 1.5641308089 -2.7573611597 -0.1724647865 0 0.5470347282 -1.0454871155 1.0947540634 0 0.957978257 -0.1018349811 1.2729656421 0 -0.4063734994 -1.072296786 1.4796229382 0 -1.070673771 1.1026609125 -1.9069648286 0 -3.0529762163 -0.3459584718 -2.3432664418 0 -1.785045457 -1.0260323738 2.1100903404 0 -2.2905496461 -1.8031377304 1.8383737679 0 1.5128263174 1.2281565585 1.5678019849 0 0.8134843809 1.8615594343 1.2863635172 0 -2.237378678 -0.2502400208 1.6859912235 0 2.2409470485 1.3333865 0.9160382661 0 -0.2512060836 1.6371861264 -1.8668279568 0 0.4338120116 0.9797973746 -1.6707968387 0 -2.4377321183 -0.0951933893 -1.6429094252 0 -1.91816677 -0.890412922 -1.4409902504 0 -0.5724489442 2.727566744 0.6045625808 0 -0.4449257018 2.4569040584 -0.3380034082 0 -0.5830646005 3.6927550122 0.6108370156 0 3.3920478033 1.2055690242 -0.4662866626 0 4.2584502242 0.8683511268 -0.2048342729 0 2.9333040682 0.4442205646 -0.8534342429 0 -2.8601975323 1.1133018981 0.8564800522 0 -2.1242255236 1.7589994357 0.8568365884 0 -2.8467989872 0.7399243319 -0.0468391398 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.732,-1.6403,-.255;1.3265,-.676,-1.1117;-.5285,-2.0149,-.7652;1.5641,-2.7574,-.1725;.547,-1.0455,1.0948;.958,-.1018,1.273;-.4064,-1.0723,1.4796;-1.0707,1.1027,-1.907;-3.053,-.346,-2.3433;-1.785,-1.026,2.1101;-2.2906,-1.8031,1.8384;1.5128,1.2282,1.5678;.8135,1.8616,1.2864;-2.2374,-.2502,1.686;2.2409,1.3334,.916;-.2512,1.6372,-1.8668;.4338,.9798,-1.6708;-2.4377,-.0952,-1.6429;-1.9182,-.8904,-1.441;-.5724,2.7276,.6046;-.4449,2.4569,-.338;-.5831,3.6928,.6108;3.392,1.2056,-.4663;4.2584,.8684,-.2048;2.9333,.4442,-.8534;-2.8602,1.1133,.8565;-2.1242,1.759,.8568;-2.8468,.7399,-.0468; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.9590401466 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0305960019 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.420329 0.000000 1.410529 2.313855 0.000000 1.395340 2.295832 2.298193 0.000000 1.486567 2.369070 2.357147 2.360263 0.000000 2.180068 2.480323 3.166043 3.083587 1.044564 0.000000 2.151162 3.142419 2.437790 3.074365 1.028509 1.686997 0.000000 3.674605 3.089069 3.364070 4.985023 4.030116 3.959570 4.079303 0.000000 4.512480 4.561293 3.413014 5.643130 5.026868 5.405968 4.706013 2.493668 0.000000 3.508077 4.492668 3.290021 4.407328 2.543597 3.013154 1.516696 4.601999 4.680014 0.000000 3.680301 4.801705 3.150929 4.451132 3.029668 3.710398 2.052547 4.894826 4.493415 0.966052 0.000000 3.487188 3.292425 4.486394 4.349197 2.515151 1.470939 2.997197 4.331769 6.214567 4.031303 4.871101 0.000000 3.826966 3.528859 4.586633 4.901640 2.925514 1.968750 3.183224 3.784617 5.744290 3.971029 4.834227 0.984625 0.000000 3.810132 4.550759 3.470281 4.918434 2.955493 3.225356 2.017658 4.012589 4.112089 0.993136 1.561262 4.032823 3.731912 0.000000 3.534287 2.997565 4.659165 4.286856 2.925802 1.957873 3.621222 4.357684 6.439634 4.816766 5.587750 0.982868 1.566447 4.812079 0.000000 3.782442 2.900000 3.824718 5.047609 4.074910 3.787430 4.308609 0.979212 3.465512 5.026060 5.451905 3.882757 3.335645 4.486623 3.747995 0.000000 2.993076 1.962398 3.273315 4.181982 3.429704 3.179688 3.852551 1.527857 3.790453 4.820974 5.242247 3.422642 3.109092 4.462766 3.175292 0.969452 0.000000 3.789602 3.845626 2.846208 5.026356 4.160131 4.475849 3.851150 1.836690 0.965354 3.921412 3.880473 5.259927 4.793739 3.338527 5.520787 2.798602 3.066292 0.000000 2.998741 3.268366 1.911119 4.149825 3.539953 4.032322 3.293719 2.215337 1.548653 3.556162 3.424319 5.031191 4.740646 3.207761 5.272485 3.057589 3.013686 0.971130 0.000000 4.638860 4.258578 4.936560 5.937439 3.966039 3.285496 3.902855 3.032543 4.928414 4.222145 5.000144 2.743070 1.770772 3.578940 3.155305 2.720275 3.040480 4.061821 4.368640 0.000000 4.263735 3.681215 4.492984 5.590373 3.911972 3.333243 3.969951 2.164988 4.321926 4.463175 5.127465 2.995782 2.139299 3.825973 3.169988 1.745500 2.174940 3.491025 3.819889 0.988914 0.000000 5.560659 5.069435 5.871483 6.843099 4.895124 4.148752 4.846827 3.644952 5.580179 5.095044 5.884487 3.373839 2.399992 4.409073 3.692534 3.236405 3.687822 4.782020 5.195952 0.965267 1.564196 0.000000 3.901225 2.867618 5.082501 4.374063 3.949456 3.264812 4.837690 4.690632 6.889748 6.198392 6.830497 2.769386 3.186078 6.200171 1.803384 3.926972 3.202027 6.087919 5.791508 4.379547 4.037903 4.811217 0.000000 4.328017 3.435649 5.616261 4.517322 4.373364 3.744098 5.325795 5.599260 7.713909 6.743249 7.362130 3.287879 3.883030 6.857278 2.354343 4.867271 4.097478 6.916309 6.540025 5.239217 4.966184 5.664172 0.965778 0.000000 3.090170 1.975692 4.247283 3.548025 3.421834 2.953247 4.347002 4.192292 6.219287 5.762547 6.291669 2.914566 3.328847 5.802320 2.097858 3.548414 2.683726 5.455481 5.065890 4.430545 3.965980 5.006188 0.969526 1.535116 0.000000 4.660676 4.960191 4.225233 5.967867 4.040591 4.028459 3.344608 3.292284 3.522071 2.702636 3.129574 4.431987 3.773676 1.713254 5.106237 3.807584 4.153968 2.808182 3.190715 2.811247 3.010913 3.449529 6.391306 7.201495 6.077511 0.000000 4.577091 4.659566 4.406814 5.921228 3.880384 3.624341 3.369735 3.029744 3.941330 3.072798 3.698635 3.743716 2.970716 2.176544 4.386272 3.307777 3.679625 3.128106 3.513098 1.846558 2.175951 2.484976 5.699668 6.531382 5.498388 0.979071 0.000000 4.303125 4.533759 3.671488 5.630550 4.001129 4.114216 3.401457 2.597358 2.548574 2.982997 3.214126 4.674588 4.053785 2.086749 5.211956 3.294623 3.668404 1.847213 2.337523 3.089938 2.966781 3.778391 6.270245 7.108166 5.843597 0.977536 1.541835 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0871,-1.4431,.1047;-1.5336,-.4018,.9612;.0125,-2.1022,.6929;-2.1297,-2.347,-.1025;-.6589,-.8574,-1.1928;-.8394,.1589,-1.353;.2967,-1.0794,-1.5016;1.11,.7798,2.0371;2.6867,-1.0822,2.5523;1.7034,-1.3149,-2.0173;2.0033,-2.1927,-1.7477;-1.0661,1.5875,-1.6203;-.2746,2.0422,-1.2512;2.2727,-.6721,-1.5183;-1.8095,1.8274,-1.0238;.4318,1.482,1.9603;-.3585,.9979,1.6761;2.2047,-.6788,1.8195;1.5461,-1.3334,1.5353;1.1991,2.5594,-.4167;.9329,2.2912,.4971;1.418,3.4984,-.3712;-3.0794,1.9078,.2541;-3.9713,1.7778,-.0927;-2.8318,1.0516,.6357;3.0984,.4925,-.5711;2.5219,1.2835,-.5958;2.9245,.1005,.3073; 0.5934826 0.5041480 0.4092411 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.53D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558500659034 -936.558500658989 0.000000000046 -936.558500659 2 9.335191904888e+02 -4.129512898598e+03 1.304495652056e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7805 159.35 0.0240 0.000 56 57 0.67273 56 58 0.15132 -936.272573594 2 Singlet-A 7.8414 158.12 0.0325 0.000 55 57 0.67775 55 59 0.12977 3 Singlet-A 7.9773 155.42 0.0396 0.000 52 57 0.13115 52 58 -0.13829 53 57 0.55146 53 58 -0.22225 54 57 -0.28959 4 Singlet-A 8.0150 154.69 0.0548 0.000 52 57 0.11939 53 57 0.26385 53 58 -0.10351 54 57 0.59899 54 59 0.12796 5 Singlet-A 8.1134 152.81 0.0539 0.000 51 57 0.63246 51 58 0.17408 51 60 0.10068 52 57 0.13175 6 Singlet-A 8.1302 152.50 0.1214 0.000 50 58 0.11704 51 57 -0.13597 52 57 0.61514 53 57 -0.21664 7 Singlet-A 8.2486 150.31 0.0476 0.000 50 57 0.65582 52 58 0.16217 8 Singlet-A 8.5865 144.39 0.0145 0.000 56 57 -0.16366 56 58 0.67201 9 Singlet-A 8.6626 143.13 0.0010 0.000 55 58 0.69388 10 Singlet-A 8.7114 142.32 0.0124 0.000 52 57 0.18519 52 58 0.11291 53 57 0.23599 53 58 0.60680 11 Singlet-A 8.7797 141.22 0.0043 0.000 56 57 -0.10369 56 59 0.65895 56 61 0.14943 12 Singlet-A 8.8291 140.43 0.0010 0.000 49 57 0.13703 50 57 -0.12741 50 58 0.10284 52 58 0.25446 54 58 0.56370 56 60 -0.15021 13 Singlet-A 8.8582 139.97 0.0090 0.000 49 57 0.16605 50 57 -0.12461 52 58 0.50648 53 58 -0.17977 54 58 -0.28026 55 59 0.19846 56 60 -0.10139 14 Singlet-A 8.8786 139.64 0.0222 0.000 52 58 0.18698 54 57 -0.10314 54 59 0.26933 54 61 0.13540 55 59 -0.33512 56 60 0.43757 15 Singlet-A 8.8863 139.52 0.0106 0.000 51 58 0.11447 54 58 0.21971 55 57 -0.10689 55 59 0.52602 56 60 0.33482 16 Singlet-A 8.9191 139.01 0.0461 0.000 51 58 -0.13491 54 57 -0.15633 54 59 0.49067 54 60 -0.15418 54 61 0.22232 55 59 0.11859 56 60 -0.28555 17 Singlet-A 8.9503 138.52 0.0181 0.000 51 57 -0.19545 51 58 0.58523 51 60 0.13741 56 60 -0.20005 18 Singlet-A 8.9731 138.17 0.0138 0.000 49 57 0.31823 50 58 0.51187 52 57 -0.10727 52 58 -0.10518 52 59 -0.10150 53 59 0.15146 54 58 -0.16201 19 Singlet-A 9.0216 137.43 0.0064 0.000 49 57 -0.26742 50 58 0.23833 50 59 -0.12121 52 58 0.10846 53 59 -0.31321 55 60 0.44069 20 Singlet-A 9.0299 137.30 0.0021 0.000 49 57 0.20122 50 58 -0.19901 53 59 0.30615 55 60 0.51422 PT5669.600S Fri May 5 11:14:31 2023 -24.66090 -24.65725 -24.64792 -19.16063 -19.14079 -19.13526 -19.13487 -19.13136 -19.12857 -19.12394 -19.11813 -6.87499 -1.21297 -1.17180 -1.16453 -1.06201 -1.03258 -1.02854 -1.02304 -1.02213 -1.01102 -1.00585 -0.99940 -0.59958 -0.58097 -0.55487 -0.55178 -0.54482 -0.54029 -0.53632 -0.53167 -0.52619 -0.52517 -0.51328 -0.50500 -0.44516 -0.44102 -0.43045 -0.42752 -0.42051 -0.41459 -0.41004 -0.40467 -0.40009 -0.39820 -0.38990 -0.37995 -0.37705 -0.36696 -0.33851 -0.33606 -0.33425 -0.32940 -0.32843 -0.32432 -0.31961 -0.00519 0.01764 0.02576 0.03131 0.05609 0.07123 0.07786 0.08478 0.09061 0.11108 0.11659 0.12167 0.12848 0.13226 0.13860 0.14838 0.14880 0.15298 0.16148 0.16938 0.17424 0.18479 0.19107 0.19343 0.19782 0.20226 0.20799 0.20959 0.21845 0.22308 0.22671 0.23169 0.23747 0.24425 0.25373 0.25837 0.26123 0.26732 0.26973 0.27546 0.27895 0.28283 0.28783 0.28944 0.29349 0.29628 0.29981 0.31014 0.31184 0.32317 0.33104 0.33377 0.35149 0.35945 0.37300 0.38478 0.38771 0.40854 0.41150 0.42315 0.45140 0.45628 0.46180 0.47397 0.49290 0.50131 0.51204 0.51883 0.53124 0.53530 0.54663 0.55583 0.55873 0.56667 0.57451 0.57711 0.58900 0.59339 0.60455 0.61444 0.63870 0.65395 0.66126 0.67140 0.67303 0.69032 0.73284 0.77907 0.91867 0.94429 0.95515 0.96274 0.98109 0.98286 0.99391 1.00035 1.01749 1.02089 1.03096 1.04230 1.04689 1.06258 1.06625 1.07582 1.07925 1.08696 1.09191 1.10073 1.10761 1.12186 1.13168 1.13871 1.14820 1.18239 1.24234 1.25061 1.26321 1.28068 1.28533 1.28828 1.30318 1.30709 1.31914 1.32471 1.32873 1.34521 1.35713 1.36870 1.36970 1.38194 1.38926 1.39035 1.40976 1.41717 1.42493 1.42932 1.43765 1.45648 1.46347 1.47430 1.49070 1.49848 1.50800 1.52956 1.54061 1.56205 1.57828 1.59188 1.59639 1.59954 1.61784 1.63350 1.66170 1.68119 1.70343 1.70859 1.72604 1.73752 1.75469 1.76284 1.77970 1.82917 1.83705 1.85014 1.88830 1.99198 2.01316 2.02491 2.03319 2.03636 2.07024 2.11746 2.13805 2.15482 2.19554 2.21296 2.24458 2.25613 2.28514 2.29991 2.32001 2.32511 2.34524 2.37366 2.38163 2.43172 2.45958 2.46067 2.54947 2.57320 2.60195 2.62604 2.66912 2.69258 2.70008 2.71363 2.73505 2.75196 2.79241 2.80635 2.82664 2.84203 2.87799 2.89240 3.07067 3.08324 3.08600 3.08979 3.10771 3.11672 3.12682 3.13864 3.15113 3.15866 3.17018 3.17714 3.19170 3.19888 3.23081 3.27440 3.30070 3.30533 3.31714 3.32170 3.33594 3.35849 3.37190 3.48463 3.60485 3.67399 3.68618 3.70345 3.71496 3.71882 3.75170 3.77575 3.79835 3.80214 3.81631 3.82021 3.83062 3.84357 3.87965 3.88766 3.89783 3.90941 3.92452 3.93358 3.94067 3.94898 3.95239 3.95854 3.97133 4.09041 4.22624 4.23832 4.36621 4.64855 4.65035 4.99588 4.99813 5.00400 5.01992 5.02908 5.05663 5.07438 5.09142 5.35787 5.38136 5.40636 5.41438 5.43703 5.45628 5.49877 5.58036 5.62152 5.63806 5.66645 5.67077 5.67880 5.70518 5.73507 5.80777 6.32878 6.33390 6.34784 6.40635 6.43191 6.44532 6.50433 6.63099 6.64315 14.54989 49.86143 49.87623 49.90809 49.91199 49.93028 49.94755 49.95565 49.97441 66.82363 66.84358 66.85068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.158832 -0.509363 -0.482470 -0.385385 -1.004124 0.586273 0.579166 0.376897 0.362236 -0.734376 0.320297 -0.790282 0.413996 0.418341 0.407008 -0.677277 0.310653 -0.683120 0.317223 -0.752684 0.402081 0.349842 -0.641453 0.322438 0.318636 -0.715517 0.365022 0.367109 -0.00000 2.6845 1.6113 2.5960 4.0672 -70.9241 -73.8371 -83.5863 -12.9962 11.0411 -5.3695 5.1917 2.2787 -7.4705 -12.9962 11.0411 -5.3695 -78.9422 36.1309 40.6142 61.9926 4.6930 29.2672 19.4532 -31.0123 -13.5624 -3.2590 -1440.7720 -1064.0036 -815.7565 -184.9752 140.8687 25.7681 -21.6759 75.9086 -66.4076 -443.3171 -351.7247 -347.8249 -39.5872 0.5060 -21.3442 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-055 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5585007 RMSD=6.357e-09 PG=C01 [X(B1F3H16O8)] 0 0.7320187461 -1.6403326809 -0.2549943921 0 1.3264886268 -0.6759608666 -1.1116903292 0 -0.5285091671 -2.0149414293 -0.7652209322 0 1.5641308089 -2.7573611597 -0.1724647865 0 0.5470347282 -1.0454871155 1.0947540634 0 0.957978257 -0.1018349811 1.2729656421 0 -0.4063734994 -1.072296786 1.4796229382 0 -1.070673771 1.1026609125 -1.9069648286 0 -3.0529762163 -0.3459584718 -2.3432664418 0 -1.785045457 -1.0260323738 2.1100903404 0 -2.2905496461 -1.8031377304 1.8383737679 0 1.5128263174 1.2281565585 1.5678019849 0 0.8134843809 1.8615594343 1.2863635172 0 -2.237378678 -0.2502400208 1.6859912235 0 2.2409470485 1.3333865 0.9160382661 0 -0.2512060836 1.6371861264 -1.8668279568 0 0.4338120116 0.9797973746 -1.6707968387 0 -2.4377321183 -0.0951933893 -1.6429094252 0 -1.91816677 -0.890412922 -1.4409902504 0 -0.5724489442 2.727566744 0.6045625808 0 -0.4449257018 2.4569040584 -0.3380034082 0 -0.5830646005 3.6927550122 0.6108370156 0 3.3920478033 1.2055690242 -0.4662866626 0 4.2584502242 0.8683511268 -0.2048342729 0 2.9333040682 0.4442205646 -0.8534342429 0 -2.8601975323 1.1133018981 0.8564800522 0 -2.1242255236 1.7589994357 0.8568365884 0 -2.8467989872 0.7399243319 -0.0468391398 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.732,-1.6403,-.255;1.3265,-.676,-1.1117;-.5285,-2.0149,-.7652;1.5641,-2.7574,-.1725;.547,-1.0455,1.0948;.958,-.1018,1.273;-.4064,-1.0723,1.4796;-1.0707,1.1027,-1.907;-3.053,-.346,-2.3433;-1.785,-1.026,2.1101;-2.2906,-1.8031,1.8384;1.5128,1.2282,1.5678;.8135,1.8616,1.2864;-2.2374,-.2502,1.686;2.2409,1.3334,.916;-.2512,1.6372,-1.8668;.4338,.9798,-1.6708;-2.4377,-.0952,-1.6429;-1.9182,-.8904,-1.441;-.5724,2.7276,.6046;-.4449,2.4569,-.338;-.5831,3.6928,.6108;3.392,1.2056,-.4663;4.2584,.8684,-.2048;2.9333,.4442,-.8534;-2.8602,1.1133,.8565;-2.1242,1.759,.8568;-2.8468,.7399,-.0468; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF13 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 954.9590401466 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0305960019 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.420329 0.000000 1.410529 2.313855 0.000000 1.395340 2.295832 2.298193 0.000000 1.486567 2.369070 2.357147 2.360263 0.000000 2.180068 2.480323 3.166043 3.083587 1.044564 0.000000 2.151162 3.142419 2.437790 3.074365 1.028509 1.686997 0.000000 3.674605 3.089069 3.364070 4.985023 4.030116 3.959570 4.079303 0.000000 4.512480 4.561293 3.413014 5.643130 5.026868 5.405968 4.706013 2.493668 0.000000 3.508077 4.492668 3.290021 4.407328 2.543597 3.013154 1.516696 4.601999 4.680014 0.000000 3.680301 4.801705 3.150929 4.451132 3.029668 3.710398 2.052547 4.894826 4.493415 0.966052 0.000000 3.487188 3.292425 4.486394 4.349197 2.515151 1.470939 2.997197 4.331769 6.214567 4.031303 4.871101 0.000000 3.826966 3.528859 4.586633 4.901640 2.925514 1.968750 3.183224 3.784617 5.744290 3.971029 4.834227 0.984625 0.000000 3.810132 4.550759 3.470281 4.918434 2.955493 3.225356 2.017658 4.012589 4.112089 0.993136 1.561262 4.032823 3.731912 0.000000 3.534287 2.997565 4.659165 4.286856 2.925802 1.957873 3.621222 4.357684 6.439634 4.816766 5.587750 0.982868 1.566447 4.812079 0.000000 3.782442 2.900000 3.824718 5.047609 4.074910 3.787430 4.308609 0.979212 3.465512 5.026060 5.451905 3.882757 3.335645 4.486623 3.747995 0.000000 2.993076 1.962398 3.273315 4.181982 3.429704 3.179688 3.852551 1.527857 3.790453 4.820974 5.242247 3.422642 3.109092 4.462766 3.175292 0.969452 0.000000 3.789602 3.845626 2.846208 5.026356 4.160131 4.475849 3.851150 1.836690 0.965354 3.921412 3.880473 5.259927 4.793739 3.338527 5.520787 2.798602 3.066292 0.000000 2.998741 3.268366 1.911119 4.149825 3.539953 4.032322 3.293719 2.215337 1.548653 3.556162 3.424319 5.031191 4.740646 3.207761 5.272485 3.057589 3.013686 0.971130 0.000000 4.638860 4.258578 4.936560 5.937439 3.966039 3.285496 3.902855 3.032543 4.928414 4.222145 5.000144 2.743070 1.770772 3.578940 3.155305 2.720275 3.040480 4.061821 4.368640 0.000000 4.263735 3.681215 4.492984 5.590373 3.911972 3.333243 3.969951 2.164988 4.321926 4.463175 5.127465 2.995782 2.139299 3.825973 3.169988 1.745500 2.174940 3.491025 3.819889 0.988914 0.000000 5.560659 5.069435 5.871483 6.843099 4.895124 4.148752 4.846827 3.644952 5.580179 5.095044 5.884487 3.373839 2.399992 4.409073 3.692534 3.236405 3.687822 4.782020 5.195952 0.965267 1.564196 0.000000 3.901225 2.867618 5.082501 4.374063 3.949456 3.264812 4.837690 4.690632 6.889748 6.198392 6.830497 2.769386 3.186078 6.200171 1.803384 3.926972 3.202027 6.087919 5.791508 4.379547 4.037903 4.811217 0.000000 4.328017 3.435649 5.616261 4.517322 4.373364 3.744098 5.325795 5.599260 7.713909 6.743249 7.362130 3.287879 3.883030 6.857278 2.354343 4.867271 4.097478 6.916309 6.540025 5.239217 4.966184 5.664172 0.965778 0.000000 3.090170 1.975692 4.247283 3.548025 3.421834 2.953247 4.347002 4.192292 6.219287 5.762547 6.291669 2.914566 3.328847 5.802320 2.097858 3.548414 2.683726 5.455481 5.065890 4.430545 3.965980 5.006188 0.969526 1.535116 0.000000 4.660676 4.960191 4.225233 5.967867 4.040591 4.028459 3.344608 3.292284 3.522071 2.702636 3.129574 4.431987 3.773676 1.713254 5.106237 3.807584 4.153968 2.808182 3.190715 2.811247 3.010913 3.449529 6.391306 7.201495 6.077511 0.000000 4.577091 4.659566 4.406814 5.921228 3.880384 3.624341 3.369735 3.029744 3.941330 3.072798 3.698635 3.743716 2.970716 2.176544 4.386272 3.307777 3.679625 3.128106 3.513098 1.846558 2.175951 2.484976 5.699668 6.531382 5.498388 0.979071 0.000000 4.303125 4.533759 3.671488 5.630550 4.001129 4.114216 3.401457 2.597358 2.548574 2.982997 3.214126 4.674588 4.053785 2.086749 5.211956 3.294623 3.668404 1.847213 2.337523 3.089938 2.966781 3.778391 6.270245 7.108166 5.843597 0.977536 1.541835 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0871,-1.4431,.1047;-1.5336,-.4018,.9612;.0125,-2.1022,.6929;-2.1297,-2.347,-.1025;-.6589,-.8574,-1.1928;-.8394,.1589,-1.353;.2967,-1.0794,-1.5016;1.11,.7798,2.0371;2.6867,-1.0822,2.5523;1.7034,-1.3149,-2.0173;2.0033,-2.1927,-1.7477;-1.0661,1.5875,-1.6203;-.2746,2.0422,-1.2512;2.2727,-.6721,-1.5183;-1.8095,1.8274,-1.0238;.4318,1.482,1.9603;-.3585,.9979,1.6761;2.2047,-.6788,1.8195;1.5461,-1.3334,1.5353;1.1991,2.5594,-.4167;.9329,2.2912,.4971;1.418,3.4984,-.3712;-3.0794,1.9078,.2541;-3.9713,1.7778,-.0927;-2.8318,1.0516,.6357;3.0984,.4925,-.5711;2.5219,1.2835,-.5958;2.9245,.1005,.3073; 0.5934826 0.5041480 0.4092411 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 4.02D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564643361215 -936.602037312161 -0.037393950946 -936.602206353793 -0.000169041632 -936.602358921547 -0.000152567754 -936.602368449929 -0.000009528382 -936.602369328714 -0.000000878785 -936.602369359880 -0.000000031167 -936.602369370420 -0.000000010540 -936.602369370418 0.000000000002 -936.602369370 9 9.333968870108e+02 -4.129831628993e+03 1.304892817217e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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50.04172 50.05542 50.07693 50.08875 50.15409 66.98417 67.06826 67.07391 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.269357 -0.446126 -0.433889 -0.584438 -1.132776 0.715110 0.688035 0.397623 0.326100 -0.838568 0.292403 -0.935670 0.468041 0.518148 0.451649 -0.758438 0.347319 -0.664204 0.355283 -0.767072 0.463785 0.303771 -0.686052 0.292939 0.379285 -0.813680 0.397711 0.394356 -0.00000 2.7564 1.7705 2.3730 4.0452 -70.3130 -73.0904 -82.3576 -12.8747 10.7064 -5.1488 4.9407 2.1632 -7.1039 -12.8747 10.7064 -5.1488 -74.9550 36.9575 38.5774 60.1489 5.5786 28.0146 19.7304 -29.8044 -13.2629 -3.3407 -1431.1785 -1057.4688 -805.6600 -182.4400 137.6589 23.6001 -20.3091 75.0061 -63.5706 -439.9563 -348.4210 -343.7850 -39.9574 -0.6195 -21.0365 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-055 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF13water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6023694 RMSD=9.877e-09 Dipole=-0.9760105,0.9621965,-0.8089963 Quadrupole=8.9608686,-2.550637,-6.4102317,7.9273587,7.9035723,1.5391158 PG=C01 [X(B1F3H16O8)] 0 0.7320187461 -1.6403326809 -0.2549943921 0 1.3264886268 -0.6759608666 -1.1116903292 0 -0.5285091671 -2.0149414293 -0.7652209322 0 1.5641308089 -2.7573611597 -0.1724647865 0 0.5470347282 -1.0454871155 1.0947540634 0 0.957978257 -0.1018349811 1.2729656421 0 -0.4063734994 -1.072296786 1.4796229382 0 -1.070673771 1.1026609125 -1.9069648286 0 -3.0529762163 -0.3459584718 -2.3432664418 0 -1.785045457 -1.0260323738 2.1100903404 0 -2.2905496461 -1.8031377304 1.8383737679 0 1.5128263174 1.2281565585 1.5678019849 0 0.8134843809 1.8615594343 1.2863635172 0 -2.237378678 -0.2502400208 1.6859912235 0 2.2409470485 1.3333865 0.9160382661 0 -0.2512060836 1.6371861264 -1.8668279568 0 0.4338120116 0.9797973746 -1.6707968387 0 -2.4377321183 -0.0951933893 -1.6429094252 0 -1.91816677 -0.890412922 -1.4409902504 0 -0.5724489442 2.727566744 0.6045625808 0 -0.4449257018 2.4569040584 -0.3380034082 0 -0.5830646005 3.6927550122 0.6108370156 0 3.3920478033 1.2055690242 -0.4662866626 0 4.2584502242 0.8683511268 -0.2048342729 0 2.9333040682 0.4442205646 -0.8534342429 0 -2.8601975323 1.1133018981 0.8564800522 0 -2.1242255236 1.7589994357 0.8568365884 0 -2.8467989872 0.7399243319 -0.0468391398