Gaussian 16 GINC-CIBELES2-228 LAMSABHI Optimization 9Agua-BF3 CONF76 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3331,.7403,.4214;.4382,1.6816,.9625;2.5785,.8461,.9736;.8158,-.5574,.6372;1.4094,1.017,-1.0463;.4814,1.065,-1.5519;2.0228,.3829,-1.5589;-.4986,-1.3789,2.1363;.2478,-2.4507,-1.7026;-2.0863,-2.1324,-2.4926;2.7613,-.7317,-2.2979;2.2317,-1.5425,-2.0955;-.7707,1.0171,-2.209;-1.0119,.0776,-2.2929;3.6431,-.8831,-1.9511;-1.4549,1.3963,-1.6055;1.1562,-2.7058,-1.466;1.2103,-2.5018,-.5283;-1.3765,-1.2444,2.5077;-1.3046,-.3691,2.9462;-1.4827,-1.7047,-1.882;-1.9831,-1.5552,-1.0476;-2.541,1.7122,-.3072;-2.759,.8164,.0025;-1.9825,2.0877,.3775;-2.8278,-1.0279,.3753;-3.7005,-1.3774,.5676;-2.2901,-1.1305,1.2186;-.8906,1.281,3.3957;-.3348,1.378,4.1708;-.3465,1.5582,2.6458; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212104/Gau-9655.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212104/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF76/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF76 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 5 5 6 7 8 9 9 10 11 11 12 13 13 14 16 17 19 19 20 21 22 23 23 24 26 26 29 29 2 3 4 5 31 6 7 13 11 19 17 21 21 12 15 17 14 16 21 23 18 20 28 29 22 26 24 25 26 27 28 30 31 1.407 1.3665 1.4136 1.4955 1.8613 1.0579 1.0204 1.4149 1.5276 0.9627 0.9727 1.893 0.9592 0.9894 0.9596 1.7048 0.9736 0.9881 1.8886 1.7219 0.9611 0.9816 1.5841 1.7596 0.9845 1.7366 0.9726 0.9601 1.8829 0.9596 1.0054 0.9587 0.9672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 13 9 9 12 8 8 20 9 9 9 10 10 14 16 16 24 22 22 22 24 24 27 20 20 30 2 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 14 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 31 3 4 5 4 5 5 31 6 7 7 12 15 15 14 16 16 21 12 18 18 20 28 28 10 14 22 14 22 22 24 25 25 24 27 28 27 28 28 30 31 31 29 111.869 108.8282 106.622 110.0567 109.6183 109.7763 124.8599 115.635 114.1217 108.3886 103.8941 112.6182 106.773 106.9765 108.4289 104.5608 162.4895 108.6848 103.5431 100.3644 103.3012 102.8237 109.9813 117.3807 99.4767 116.372 116.0516 106.7007 99.6605 102.2708 104.0389 105.2798 96.7456 119.7347 113.3361 115.4424 104.2699 106.3281 115.9652 101.7103 105.7652 163.2301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 17 11 13 19 21 23 19 5 5 17 11 13 19 21 23 19 6 7 9 12 16 20 22 24 28 6 7 9 12 16 20 22 24 28 13 11 21 17 23 29 26 26 26 13 11 21 17 23 29 26 26 26 8 9 1 1 1 1 1 1 1 8 9 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.7674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.773 169.0616 166.589 170.1208 165.3893 174.9271 169.8928 176.7178 183.374 180.0145 183.3837 178.6725 190.9345 179.1874 172.6276 188.597 180.1227 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 12 18 18 18 6 16 13 13 13 8 8 8 20 20 20 8 8 28 28 9 9 9 10 10 10 14 14 14 16 16 16 25 25 25 20 30 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 13 13 14 14 14 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 29 29 2 2 2 5 5 5 5 5 5 31 11 11 11 11 13 13 13 13 17 17 17 17 23 23 23 23 21 21 21 21 21 21 14 14 21 21 21 26 26 26 26 26 26 29 29 29 29 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 31 31 31 31 31 6 7 6 7 6 7 29 12 15 12 15 14 16 14 16 9 18 9 18 24 25 24 25 10 14 22 10 14 22 21 21 9 10 22 22 24 27 22 24 27 30 31 30 31 24 27 28 24 27 28 24 27 28 22 27 28 22 27 28 2 2 -75.63 46.1926 164.5428 -52.3021 -179.0469 -173.5737 59.6816 65.4245 -61.3203 -69.4972 60.4521 -53.5639 -66.3057 179.6784 -75.846 35.6769 51.8486 163.3715 54.4492 -51.8649 170.6601 64.346 -92.9036 14.7832 17.1051 124.7919 112.6962 -14.1071 -118.1678 -144.2425 88.9542 -15.1065 63.8233 -51.0616 -87.7895 145.298 31.2383 14.0678 -88.8703 148.399 122.9629 20.0247 -102.7059 -73.8661 37.6993 -179.1345 -67.5691 112.9041 -124.1007 5.5741 -109.4257 13.5695 143.2444 9.9341 132.9293 -97.3959 -9.3279 -135.9669 105.5759 -115.0421 118.3189 -0.1383 20.8172 142.3594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1097.1017316563 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.70D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 52 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00094 0.00203 0.00295 0.00328 0.00370 0.00502 0.00594 0.00641 0.00777 0.01025 0.01150 0.01327 0.01509 0.01639 0.01724 0.02011 0.02146 0.02270 0.02691 0.02774 0.02938 0.03305 0.03568 0.03593 0.03720 0.03974 0.04166 0.04281 0.04426 0.04773 0.04961 0.05091 0.05375 0.05726 0.05963 0.06131 0.06536 0.06641 0.06836 0.07147 0.07435 0.07650 0.07884 0.08005 0.08403 0.08731 0.08844 0.09190 0.09423 0.09594 0.09917 0.10121 0.11114 0.11736 0.12415 0.12747 0.13290 0.13738 0.15138 0.18051 0.18640 0.20037 0.27129 0.32561 0.33653 0.38645 0.40263 0.42430 0.43746 0.46803 0.47144 0.48041 0.49131 0.50053 0.50570 0.50903 0.52124 0.53086 0.54143 0.55306 0.55456 0.55627 0.55739 0.56050 0.56191 0.57723 -8.57780042e-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 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.66015 2.58442 2.72256 2.83273 3.31185 1.97543 1.91330 2.75442 2.98207 1.83423 1.84047 3.58393 1.81864 1.86977 1.81818 3.26841 1.84290 1.86812 3.54600 3.28725 1.83028 1.84018 3.10886 3.60162 1.86298 3.31946 1.83492 1.83755 3.75434 1.81839 1.88929 1.81838 1.84479 1.98115 1.88347 1.87337 1.92486 1.90159 1.89720 2.40010 2.02349 1.97613 1.89969 1.76709 2.05617 1.87477 1.93865 2.02133 1.82719 2.87429 1.98879 1.81960 1.76234 1.80960 1.91987 1.91576 2.08710 1.62266 2.00369 2.08576 1.86706 1.77228 1.82819 1.92653 1.83844 1.68330 2.12394 1.92972 2.18491 1.60994 1.86378 2.23088 1.72022 1.86527 2.87542 3.14309 2.93767 2.89865 2.82504 3.09195 2.80303 2.94043 2.73434 3.03128 3.21474 3.13671 3.13711 3.02639 3.37315 2.91176 3.04270 3.20506 3.26593 -2.50177 -0.36290 1.67907 -1.10874 2.96072 3.02239 0.80866 0.92421 -1.28952 -0.06371 1.05316 -0.95537 -1.14567 3.12899 -1.43083 0.64605 0.79578 2.87266 1.26681 -0.61302 -2.91835 1.48501 -1.85000 0.08632 0.20954 2.14586 1.55543 -0.63582 -2.41825 -2.90328 1.18866 -0.59378 1.36887 -0.82494 -1.50386 2.56830 0.52180 0.06573 -1.60706 2.46180 2.01465 0.34187 -1.87246 -2.10137 -0.03955 2.23700 -1.98436 1.98541 -1.87417 0.35704 -1.84678 0.57683 2.80804 0.32977 2.75337 -1.29860 -0.31009 -2.73025 1.61853 -2.25289 1.61013 -0.32428 0.54669 2.88403 0.00001 -0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -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 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00010 -0.00002 0.00008 0.00013 0.00019 0.00005 -0.00005 -0.00004 0.00035 0.00001 0.00001 -0.00035 0.00001 -0.00001 0.00001 0.00011 0.00002 0.00002 -0.00024 -0.00004 0.00001 0.00000 0.00014 -0.00044 -0.00001 0.00005 0.00002 0.00001 0.00005 -0.00000 -0.00003 0.00001 -0.00002 0.00005 0.00007 -0.00004 -0.00004 0.00002 -0.00006 -0.00010 -0.00008 -0.00003 -0.00005 -0.00011 0.00010 -0.00005 0.00003 0.00012 0.00007 -0.00009 0.00007 -0.00002 -0.00005 0.00007 -0.00009 0.00003 0.00014 -0.00000 0.00006 -0.00017 -0.00001 -0.00006 -0.00014 -0.00039 0.00001 0.00004 -0.00016 0.00011 0.00001 -0.00004 0.00008 -0.00007 -0.00026 0.00001 0.00012 0.00010 -0.00004 -0.00009 0.00015 0.00002 0.00038 0.00006 -0.00002 -0.00003 0.00007 0.00006 -0.00013 0.00018 -0.00017 -0.00001 -0.00002 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-0.00048 -0.00053 -0.00054 -0.00060 -0.00055 -0.00057 -0.00063 0.00008 -0.00031 0.00023 -0.00016 0.00027 0.00022 0.00026 0.00065 0.00061 0.00064 0.00029 0.00025 0.00028 -0.00039 -0.00017 -0.00019 0.00024 0.00047 0.00045 -0.00047 -0.00100 2.66009 2.58439 2.72257 2.83281 3.31197 1.97545 1.91323 2.75440 2.98249 1.83423 1.84048 3.58366 1.81865 1.86976 1.81817 3.26855 1.84292 1.86814 3.54566 3.28719 1.83029 1.84019 3.10893 3.60115 1.86298 3.31941 1.83492 1.83757 3.75447 1.81839 1.88928 1.81838 1.84477 1.98118 1.88352 1.87332 1.92488 1.90161 1.89712 2.40016 2.02348 1.97614 1.89967 1.76691 2.05636 1.87474 1.93866 2.02137 1.82731 2.87412 1.98879 1.81963 1.76220 1.80965 1.91964 1.91579 2.08741 1.62266 2.00370 2.08551 1.86705 1.77214 1.82798 1.92599 1.83845 1.68331 2.12377 1.92992 2.18495 1.60991 1.86378 2.23056 1.71995 1.86528 2.87537 3.14315 2.93765 2.89862 2.82519 3.09229 2.80345 2.94056 2.73429 3.03127 3.21477 3.13669 3.13710 3.02640 3.37289 2.91180 3.04278 3.20514 3.26587 -2.50251 -0.36355 1.67832 -1.10893 2.96055 3.02218 0.80848 0.92401 -1.28969 -0.06248 1.05314 -0.95529 -1.14565 3.12910 -1.43091 0.64616 0.79568 2.87275 1.26689 -0.61292 -2.91811 1.48526 -1.84984 0.08627 0.20993 2.14604 1.55529 -0.63578 -2.41805 -2.90358 1.18855 -0.59373 1.36935 -0.82458 -1.50432 2.56758 0.52132 0.06521 -1.60760 2.46120 2.01410 0.34129 -1.87310 -2.10129 -0.03986 2.23723 -1.98452 1.98568 -1.87395 0.35730 -1.84612 0.57743 2.80868 0.33006 2.75362 -1.29832 -0.31048 -2.73042 1.61834 -2.25265 1.61059 -0.32383 0.54622 2.88303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.001054 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.259322e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 5 5 6 7 8 9 9 10 11 11 12 13 13 14 16 17 19 19 20 21 22 23 23 24 26 26 29 29 2 3 4 5 31 6 7 13 11 19 17 21 21 12 15 17 14 16 21 23 18 20 28 29 22 26 24 25 26 27 28 30 31 1.4077 1.3676 1.4407 1.499 1.7526 1.0454 1.0125 1.4576 1.578 0.9706 0.9739 1.8965 0.9624 0.9894 0.9621 1.7296 0.9752 0.9886 1.8765 1.7395 0.9685 0.9738 1.6451 1.9059 0.9858 1.7566 0.971 0.9724 1.9867 0.9623 0.9998 0.9622 0.9762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 13 9 9 12 8 8 20 9 9 9 10 10 14 16 16 24 22 22 22 24 24 27 20 20 30 2 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 14 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 31 3 4 5 4 5 5 31 6 7 7 12 15 15 14 16 16 21 12 18 18 20 28 28 10 14 22 14 22 22 24 25 25 24 27 28 27 28 28 30 31 31 29 113.5117 107.9147 107.3363 110.2864 108.9533 108.7017 137.5159 115.9373 113.224 108.8442 101.247 117.8097 107.4166 111.0767 115.8139 104.6904 164.6846 113.9493 104.2554 100.9745 103.6825 110.0003 109.7652 119.5822 92.9716 114.8031 119.5052 106.9745 101.5443 104.7477 110.3819 105.3348 96.4459 121.6929 110.5645 125.186 92.2426 106.7868 127.8201 98.5616 106.8719 164.7494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 17 11 13 19 21 23 19 5 5 17 11 13 19 21 23 6 7 9 12 16 20 22 24 28 6 7 9 12 16 20 22 24 13 11 21 17 23 29 26 26 26 13 11 21 17 23 29 26 26 8 9 1 1 1 1 1 1 1 8 9 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.3161 166.0805 161.8631 177.1559 160.602 168.4743 156.6659 173.6795 184.1912 179.72 179.7431 173.3995 193.2674 166.8318 174.3339 183.6367 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 12 18 18 18 6 16 13 13 13 8 8 8 20 20 20 8 8 28 28 9 9 9 10 10 10 14 14 14 16 16 16 25 25 25 20 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 13 13 14 14 14 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 29 2 2 2 5 5 5 5 5 5 31 11 11 11 11 13 13 13 13 17 17 17 17 23 23 23 23 21 21 21 21 21 21 14 14 21 21 21 26 26 26 26 26 26 29 29 29 29 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 31 31 31 31 6 7 6 7 6 7 29 12 15 12 15 14 16 14 16 9 18 9 18 24 25 24 25 10 14 22 10 14 22 21 21 9 10 22 22 24 27 22 24 27 30 31 30 31 24 27 28 24 27 28 24 27 28 22 27 28 22 27 28 2 -143.341 -20.7925 96.2036 -63.526 169.6366 173.1701 46.3326 52.9532 -73.8842 -3.6504 60.3417 -54.7386 -65.642 179.2777 -81.9803 37.0159 45.5951 164.5913 72.5826 -35.1235 -167.2093 85.0847 -105.9972 4.9458 12.006 122.9489 89.1195 -36.4296 -138.5557 -166.3457 68.1052 -34.0209 78.4302 -47.2654 -86.1648 147.153 29.8972 3.7662 -92.0775 141.0507 115.4311 19.5874 -107.2843 -120.3999 -2.2659 128.1705 -113.6955 113.7556 -107.3821 20.457 -105.8125 33.0498 160.8889 18.8944 157.7566 -74.4043 -17.7667 -156.4319 92.7347 -129.0813 92.2535 -18.5798 31.323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0333405248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3331,.7403,.4214;.4382,1.6816,.9625;2.5785,.8461,.9736;.8158,-.5574,.6372;1.4094,1.017,-1.0463;.4814,1.065,-1.5519;2.0228,.3828,-1.5589;-.4986,-1.3789,2.1363;.2478,-2.4507,-1.7026;-2.0863,-2.1324,-2.4926;2.7613,-.7317,-2.2979;2.2317,-1.5425,-2.0955;-.7707,1.0171,-2.209;-1.0119,.0776,-2.2929;3.6431,-.8832,-1.9511;-1.4549,1.3963,-1.6055;1.1562,-2.7058,-1.466;1.2103,-2.5018,-.5283;-1.3765,-1.2444,2.5077;-1.3046,-.3691,2.9462;-1.4827,-1.7047,-1.882;-1.9831,-1.5552,-1.0476;-2.541,1.7122,-.3072;-2.7591,.8164,.0025;-1.9825,2.0877,.3775;-2.8278,-1.0279,.3753;-3.7005,-1.3774,.5676;-2.2901,-1.1305,1.2186;-.8906,1.281,3.3957;-.3348,1.378,4.1708;-.3465,1.5582,2.6458; 0.000000 1.406960 0.000000 1.366484 2.297627 0.000000 1.413560 2.293774 2.278227 0.000000 1.495540 2.328088 2.340134 2.380200 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1.965207 3.622688 4.755744 4.208087 3.692874 4.773303 4.740020 0.988071 1.551700 5.595124 0.000000 3.933058 5.065735 4.537701 3.025670 3.754929 3.831623 3.209246 4.180380 0.972707 3.449070 2.676876 1.704768 4.257285 3.623771 3.121226 4.864622 0.000000 3.380553 4.507666 3.916167 2.301010 3.562307 3.781643 3.169134 3.358804 1.519142 3.855143 2.944572 2.102276 4.373948 3.834753 3.250059 4.843447 0.961131 0.000000 3.953930 3.773875 4.729297 2.962640 5.050393 5.026445 5.544436 0.962715 4.671214 5.127911 6.362315 5.856449 5.265790 4.992621 6.723751 4.888502 4.933663 4.182178 0.000000 3.816038 3.343257 4.521730 3.140510 5.022611 5.047599 5.650861 1.524854 5.324797 5.770648 6.645542 6.268998 5.364889 5.266177 6.980484 4.884295 5.566206 4.790108 0.981594 0.000000 4.383193 4.821597 5.581660 3.598023 4.058360 3.411411 4.092752 4.149894 1.892974 0.959163 4.373918 3.724027 2.832278 1.888648 5.191660 3.113439 2.852875 3.117712 4.415116 5.012701 0.000000 4.292391 4.514418 5.537196 3.415861 4.257432 3.632312 4.479407 3.517380 2.491595 1.559435 4.975078 4.343163 3.071739 2.271594 5.737830 3.049877 3.369609 3.371018 3.620048 4.221059 0.984450 0.000000 4.060054 3.238617 5.347919 4.160668 4.078630 3.332118 4.915508 4.438121 5.201362 4.445657 6.168470 6.047285 2.689639 2.992154 6.905188 1.721875 5.876287 5.646160 4.245100 4.055206 3.908392 3.396400 0.000000 4.114224 3.448539 5.425288 3.881987 4.303048 3.602551 5.048967 3.805528 4.756314 3.920952 6.177620 5.905390 2.980717 2.977776 6.906006 2.150017 5.467325 5.200795 3.526207 3.490832 3.396589 2.707303 0.972568 0.000000 3.579200 2.523298 4.764460 3.859355 3.831283 3.292316 4.764322 4.160832 5.467890 5.104655 6.132753 6.087163 3.050395 3.480452 6.774673 2.165314 6.018924 5.663755 4.000927 3.618444 4.442716 3.911743 0.960056 1.536141 0.000000 4.521208 4.284005 5.753093 3.683138 4.914899 4.364019 5.409180 2.940957 3.975024 3.161393 6.202538 5.653983 3.884851 3.411529 6.877879 3.418322 4.698653 4.392581 2.588458 3.060001 2.713445 1.736648 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2.902631 1.986714 3.231571 0.000000 6.100046 6.126634 7.282747 5.016739 6.288927 5.596331 6.703721 3.720483 4.551703 3.716180 7.310709 6.634567 4.830669 4.302207 8.087694 4.353578 5.270322 5.014189 3.119055 3.591314 3.386230 2.405727 3.624195 2.660101 3.930202 0.962250 0.000000 4.629208 4.630887 5.791927 3.548215 5.017293 4.463881 5.511469 2.177362 3.878907 3.869757 6.282437 5.670956 4.026376 3.665820 7.002637 3.579767 4.411656 3.926516 1.645135 2.176743 3.179299 2.306269 3.031536 2.258765 3.063512 0.999770 1.575169 0.000000 3.796612 2.706609 4.885305 3.769950 4.484870 4.211835 5.426292 3.032336 6.017591 6.492322 6.835441 6.693991 4.323970 4.781809 7.435087 3.638924 6.215359 5.446559 2.826276 1.905893 5.651415 5.132223 2.858336 3.193699 1.914228 4.223739 4.861146 3.601254 0.000000 4.489877 3.249971 5.449847 4.588272 5.233808 5.026854 6.201778 3.837112 6.969310 7.430829 7.656440 7.565382 5.174226 5.691727 8.214975 4.462291 7.136467 6.341290 3.576237 2.609103 6.603003 6.064027 3.565944 3.957897 2.594020 5.056620 5.614047 4.433237 0.962243 0.000000 2.948181 1.752557 3.986234 3.182256 3.703652 3.594336 4.660613 2.928338 5.694800 6.461932 6.117800 6.062903 4.001998 4.543357 6.661033 3.495572 5.776185 4.986193 3.041579 2.267027 5.572175 5.201895 3.199202 3.623405 2.366907 4.590570 5.336559 3.940333 0.976221 1.556980 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3243,-1.4294,-.1223;.3704,-2.3781,.2918;2.4698,-1.9882,-.6184;.7089,-.5865,-1.1155;1.669,-.5918,1.0721;.8884,-.0235,1.4727;2.4678,.0113,.9198;-1.0129,-.5737,-1.8546;.9863,2.5115,-.8454;-.7123,3.8786,.408;3.5002,1.1405,.5333;3.0027,1.6234,-.1725;-.1519,.8555,1.9918;-.2083,1.678,1.4709;4.3429,.8685,.157;-1.0699,.4889,1.9817;1.7403,2.0641,-1.2695;1.3946,1.1926,-1.5125;-1.9807,-.5259,-1.9117;-2.281,-1.2703,-1.3605;-.5631,2.9633,.1506;-1.41,2.6291,-.2276;-2.7092,.026,1.629;-2.9902,.6301,.9226;-2.7327,-.8617,1.2327;-2.803,1.6927,-.7456;-3.5298,2.0944,-1.2316;-2.5129,.8921,-1.2695;-2.3334,-2.4036,.1709;-2.7563,-3.2639,.2541;-1.3739,-2.5481,.2777; 0.5380180 0.4186829 0.3181168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.49D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 404 405 406 406 MxSgAt= 31 MxSgA2= 31. 1 -5.46333032e-01 1.12063849e+00 -1.03548136e+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 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001630971 0.002738062 -0.003675660 -0.007645181 0.003983040 0.003335928 0.007514464 0.000127152 0.001996199 -0.004693391 -0.008989520 0.000826986 0.000620816 0.000275497 -0.002991715 0.003208956 -0.000444121 0.002644478 -0.002144978 0.002383876 0.002723008 0.004696402 -0.000177832 -0.001933948 -0.003384416 0.000314538 -0.000072728 -0.002265538 -0.001979829 -0.001955591 -0.000135068 0.000527467 -0.001719543 0.000467509 -0.001615579 -0.000220759 -0.001086059 0.001210913 -0.002253769 -0.000852347 -0.001972757 -0.000308107 0.003507621 -0.000818457 -0.000124312 -0.000956165 0.000157462 -0.000419061 0.001613766 -0.000619873 -0.002987241 -0.000345527 0.001563932 0.004834293 -0.001703530 -0.000955822 0.000531338 -0.000133548 0.000883272 0.001120064 0.004439332 0.001691890 -0.001070878 -0.001774719 -0.000021660 0.001441481 -0.001066064 0.000797704 -0.003253558 -0.000839303 -0.002798091 0.001486638 0.002406625 0.002180628 0.003615022 0.000748410 0.002097255 -0.002578359 -0.002984890 -0.001376024 0.000692050 -0.000537115 -0.000533612 0.001198160 -0.003543482 -0.002017607 -0.000042144 0.001590933 0.001456922 0.003441900 0.003645516 0.001931175 -0.004280173 0.008989520 0.002568756 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99624991054 -1012.99625092628 -0.000001015734 -1012.99625091681 0.000000009467 -1012.99625094365 -0.000000026837 -1012.99625094389 -0.000000000240 -1012.99625094391 -0.000000000023 -1012.99625094 6 1.009880372787e+03 -4.592370712283e+03 1.474190361581e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT44363.800S Fri Sep 30 00:42:16 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.898446 -0.425350 -0.303813 -0.425506 -0.901174 0.557110 0.543037 0.271507 0.350889 0.296923 -0.685838 0.395494 -0.713147 0.352666 0.280451 0.396934 -0.543898 0.247291 -0.620832 0.393966 -0.722864 0.398249 -0.570929 0.348361 0.265390 -0.788541 0.297598 0.449469 -0.605317 0.280844 0.282584 -0.00000 -24.66262 -24.66057 -24.64289 -19.17040 -19.16553 -19.16324 -19.15849 -19.14530 -19.14021 -19.13454 -19.13128 -19.12835 -6.87606 -1.21389 -1.17318 -1.16604 -1.07280 -1.05793 -1.05451 -1.04468 -1.03683 -1.02706 -1.02567 -1.01742 -1.01193 -0.60629 -0.59287 -0.58127 -0.57966 -0.56942 -0.56185 -0.55558 -0.54771 -0.54439 -0.54178 -0.53154 -0.51879 -0.50338 -0.46512 -0.45568 -0.44522 -0.43761 -0.43410 -0.42876 -0.41681 -0.41250 -0.40891 -0.40683 -0.39451 -0.39247 -0.38210 -0.38048 -0.37407 -0.35934 -0.35801 -0.35405 -0.34394 -0.33963 -0.33636 -0.32757 -0.32240 -0.02241 -0.00088 0.00832 0.02703 0.03704 0.05045 0.05634 0.07227 0.08498 0.08700 0.09403 0.09832 0.10915 0.11059 0.12084 0.13089 0.13389 0.14097 0.14948 0.15267 0.15600 0.16001 0.16760 0.17155 0.18087 0.18694 0.18996 0.19645 0.20114 0.20494 0.20742 0.21620 0.21969 0.22572 0.22643 0.22833 0.23228 0.24212 0.24522 0.24729 0.25449 0.25492 0.25991 0.26597 0.26874 0.26904 0.27696 0.28598 0.28923 0.29590 0.30401 0.30873 0.31197 0.31917 0.32677 0.32960 0.33311 0.34656 0.36296 0.37371 0.37493 0.38367 0.39495 0.40890 0.42016 0.42337 0.43646 0.44818 0.45631 0.47190 0.48603 0.50196 0.50796 0.51033 0.51376 0.52324 0.53127 0.53297 0.54107 0.54895 0.55858 0.57037 0.57839 0.59564 0.59602 0.60666 0.60864 0.61670 0.63008 0.63856 0.64554 0.66831 0.67463 0.69055 0.70385 0.78017 0.91367 0.92510 0.93134 0.94311 0.95682 0.96153 0.97108 0.99016 0.99367 1.00291 1.01020 1.01840 1.02204 1.03366 1.03511 1.03787 1.04654 1.04722 1.04999 1.06064 1.07548 1.07885 1.08677 1.09746 1.10957 1.11179 1.11902 1.15434 1.20102 1.21105 1.22495 1.24408 1.25629 1.26475 1.27614 1.28397 1.29481 1.30883 1.31222 1.32953 1.33046 1.33875 1.34511 1.35831 1.37592 1.37941 1.38777 1.39284 1.39753 1.40797 1.41830 1.42545 1.44431 1.44857 1.45398 1.46495 1.48448 1.48825 1.50033 1.50588 1.52809 1.52865 1.54261 1.54517 1.55387 1.56529 1.58086 1.59326 1.60444 1.61933 1.63350 1.65073 1.66396 1.67332 1.69507 1.70839 1.71752 1.74254 1.75871 1.77120 1.78017 1.79838 1.82222 1.84840 1.87446 1.98404 2.00657 2.00676 2.01389 2.01759 2.03188 2.06938 2.09135 2.14932 2.16349 2.19437 2.21890 2.22364 2.24221 2.26511 2.27035 2.28787 2.30819 2.31774 2.35113 2.36203 2.38275 2.39021 2.39664 2.43020 2.48492 2.48972 2.52339 2.58398 2.61205 2.61541 2.62510 2.65782 2.67125 2.68960 2.69825 2.72120 2.77700 2.79319 2.80962 2.82767 2.84780 2.90256 3.04285 3.05706 3.07442 3.09348 3.09760 3.10730 3.11377 3.11864 3.12536 3.13090 3.13326 3.14890 3.16802 3.17543 3.18410 3.21337 3.25566 3.27995 3.28724 3.29427 3.30438 3.31628 3.33475 3.33941 3.34797 3.35270 3.44597 3.64097 3.65385 3.67543 3.69058 3.69811 3.71714 3.71909 3.74025 3.78586 3.78983 3.80245 3.80494 3.81844 3.82594 3.83876 3.86705 3.87407 3.87954 3.89082 3.89532 3.90499 3.91356 3.92426 3.93198 3.93855 3.94943 3.98157 4.07638 4.23846 4.25236 4.38804 4.65224 4.66812 4.97267 4.97865 4.98071 4.98884 4.99789 5.00324 5.03207 5.06820 5.08398 5.32443 5.36049 5.37720 5.39234 5.39966 5.43318 5.45736 5.49285 5.54336 5.62754 5.63335 5.64124 5.64926 5.65238 5.65655 5.71556 5.71839 5.80332 6.32042 6.33552 6.38160 6.41037 6.42664 6.48232 6.55367 6.64913 6.68645 14.56586 49.85954 49.87755 49.88007 49.89251 49.91167 49.92156 49.92924 49.93731 49.95793 66.82806 66.84197 66.84579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.972716 -0.412091 -0.321118 -0.471079 -0.846352 0.552672 0.508708 0.305782 0.355596 0.300608 -0.660923 0.372632 -0.726918 0.351798 0.279847 0.414015 -0.563356 0.249622 -0.606364 0.328916 -0.733515 0.400349 -0.635398 0.313672 0.353092 -0.760241 0.309318 0.422473 -0.687700 0.321160 0.312080 -0.00000 -1.47506277e+00 9.40280986e-01 -4.09621512e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7492 2.3900 -1.0412 4.5665 -69.8877 -66.2567 -94.9509 2.4924 4.9821 -2.6417 7.1441 10.7751 -17.9191 2.4924 4.9821 -2.6417 7.7773 23.0249 -13.4071 -79.8331 8.0095 -26.0550 5.5988 -6.7043 12.1156 10.4295 -1685.7469 -1095.6655 -778.4047 4.4854 68.4992 30.2914 29.6649 6.9973 -14.6147 -501.6995 -530.6525 -374.5003 -65.1767 17.2861 -37.2412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9962509 7.487E-9 1.328E-5 2.6934194,-4.4917952,1.7983758,5.236766,-4.1697263,9.7880393 C01 [X(B1F3H18O9)] -1.6399297 -0.7192565 0.1450141 -0.000002385 -0.000043436 0.000008201 -0.000000624 -0.000000331 0.000006532 -0.000000267 0.000009241 -0.000005268 0.000006249 0.000030477 -0.000012662 -0.000006986 -0.000019349 -0.000004313 0.000018190 0.000004662 0.000000050 -0.000025991 0.000019891 0.000029583 -0.000006933 0.000000823 -0.000003867 0.000007219 0.000007696 -0.000003531 -0.000012173 0.000011873 -0.000000342 0.000016999 -0.000014630 -0.000020065 0.000008397 0.000014351 0.000007871 -0.000016592 -0.000004561 -0.000001400 0.000000214 -0.000011232 -0.000018228 -0.000006367 0.000000558 -0.000004090 0.000012396 -0.000000866 0.000025548 -0.000026394 -0.000014190 0.000012297 0.000016929 0.000008989 -0.000008431 0.000010645 -0.000004063 0.000005039 0.000000035 0.000007704 -0.000001392 0.000019151 -0.000021536 -0.000009338 -0.000006291 0.000012505 0.000011024 -0.000039693 -0.000003158 0.000002069 0.000012857 0.000008257 -0.000013550 0.000019154 -0.000000248 0.000002914 -0.000005464 0.000011826 -0.000019378 0.000007492 -0.000005792 0.000006774 0.000005957 -0.000006272 0.000011734 0.000000405 -0.000014911 -0.000003546 0.000000495 -0.000005697 0.000006357 -0.000006625 0.000021420 -0.000006591 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8263,.5072,.5929;1.256,1.4938,1.4193;3.1602,.3089,.8207;1.097,-.7183,.7977;1.6353,.9486,-.8269;.6449,1.0253,-1.1525;2.156,.3905,-1.492;-.3621,-1.1389,1.8955;.1232,-2.3279,-1.694;-2.1407,-1.9284,-2.7139;2.7244,-.6869,-2.4952;2.1957,-1.4841,-2.2422;-.7192,1.0451,-1.6656;-1.0045,.1532,-1.9378;3.6542,-.9227,-2.4211;-1.4137,1.3475,-1.0304;1.0468,-2.491,-1.4313;1.1027,-2.1445,-.5286;-1.2532,-1.1097,2.2793;-1.3274,-.2006,2.6203;-1.615,-1.6209,-1.9687;-2.2002,-1.642,-1.1755;-2.6755,1.5062,.1565;-3.0532,.6152,.2363;-2.2962,1.7039,1.0297;-3.031,-1.3683,.3478;-3.7716,-1.9163,.6253;-2.3795,-1.3575,1.1061;-1.1786,1.6991,2.5838;-1.2478,2.3107,3.3235;-.2658,1.7669,2.2445; Gaussian 16 GINC-CIBELES2-228 LAMSABHI Optimization 9Agua-BF3 CONF76 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8263,.5072,.5929;1.256,1.4938,1.4193;3.1602,.3089,.8207;1.097,-.7183,.7977;1.6353,.9486,-.8269;.6449,1.0253,-1.1525;2.156,.3905,-1.492;-.3621,-1.1389,1.8955;.1232,-2.3279,-1.694;-2.1407,-1.9284,-2.7139;2.7244,-.6869,-2.4952;2.1957,-1.4841,-2.2422;-.7192,1.0451,-1.6656;-1.0045,.1532,-1.9378;3.6542,-.9227,-2.4211;-1.4137,1.3475,-1.0304;1.0468,-2.491,-1.4313;1.1027,-2.1445,-.5286;-1.2532,-1.1097,2.2793;-1.3274,-.2006,2.6203;-1.615,-1.6209,-1.9687;-2.2002,-1.642,-1.1755;-2.6755,1.5062,.1565;-3.0532,.6152,.2363;-2.2962,1.7039,1.0297;-3.031,-1.3683,.3478;-3.7716,-1.9163,.6253;-2.3795,-1.3575,1.1061;-1.1786,1.6991,2.5838;-1.2478,2.3107,3.3235;-.2658,1.7669,2.2445; Optimization 9Agua-BF3 CONF76 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 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 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/9H2O/9Agua-BF3/gas/CONF76/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 5 5 6 7 8 9 9 10 11 11 12 13 13 14 16 17 19 19 20 21 22 23 23 24 26 26 29 29 2 3 4 5 31 6 7 13 11 19 17 21 21 12 15 17 14 16 21 23 18 20 28 29 22 26 24 25 26 27 28 30 31 1.4077 1.3676 1.4407 1.499 1.7526 1.0454 1.0125 1.4576 1.578 0.9706 0.9739 1.8965 0.9624 0.9894 0.9621 1.7296 0.9752 0.9886 1.8765 1.7395 0.9685 0.9738 1.6451 1.9059 0.9858 1.7566 0.971 0.9724 1.9867 0.9623 0.9998 0.9622 0.9762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 13 9 9 12 8 8 20 9 9 9 10 10 14 16 16 24 22 22 22 24 24 27 20 20 30 2 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 14 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 31 3 4 5 4 5 5 31 6 7 7 12 15 15 14 16 16 21 12 18 18 20 28 28 10 14 22 14 22 22 24 25 25 24 27 28 27 28 28 30 31 31 29 113.5117 107.9147 107.3363 110.2864 108.9533 108.7017 137.5159 115.9373 113.224 108.8442 101.247 117.8097 107.4166 111.0767 115.8139 104.6904 164.6846 113.9493 104.2554 100.9745 103.6825 110.0003 109.7652 119.5822 92.9716 114.8031 119.5052 106.9745 101.5443 104.7477 110.3819 105.3348 96.4459 121.6929 110.5645 125.186 92.2426 106.7868 127.8201 98.5616 106.8719 164.7494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 5 17 11 13 19 21 23 19 5 5 17 11 13 19 21 23 19 6 7 9 12 16 20 22 24 28 6 7 9 12 16 20 22 24 28 13 11 21 17 23 29 26 26 26 13 11 21 17 23 29 26 26 26 8 9 1 1 1 1 1 1 1 8 9 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.3161 166.0805 161.8631 177.1559 160.602 168.4743 156.6659 173.6795 184.1912 179.72 179.7431 173.3995 193.2674 166.8318 174.3339 183.6367 187.1239 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 12 18 18 18 6 16 13 13 13 8 8 8 20 20 20 8 8 28 28 9 9 9 10 10 10 14 14 14 16 16 16 25 25 25 20 30 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 13 13 14 14 14 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 29 29 2 2 2 5 5 5 5 5 5 31 11 11 11 11 13 13 13 13 17 17 17 17 23 23 23 23 21 21 21 21 21 21 14 14 21 21 21 26 26 26 26 26 26 29 29 29 29 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 31 31 31 31 31 6 7 6 7 6 7 29 12 15 12 15 14 16 14 16 9 18 9 18 24 25 24 25 10 14 22 10 14 22 21 21 9 10 22 22 24 27 22 24 27 30 31 30 31 24 27 28 24 27 28 24 27 28 22 27 28 22 27 28 2 2 -143.341 -20.7925 96.2036 -63.526 169.6366 173.1701 46.3326 52.9532 -73.8842 -3.6504 60.3417 -54.7386 -65.642 179.2777 -81.9803 37.0159 45.5951 164.5913 72.5826 -35.1235 -167.2093 85.0847 -105.9972 4.9458 12.006 122.9489 89.1195 -36.4296 -138.5557 -166.3457 68.1052 -34.0209 78.4302 -47.2654 -86.1648 147.153 29.8972 3.7662 -92.0775 141.0507 115.4311 19.5874 -107.2843 -120.3999 -2.2659 128.1705 -113.6955 113.7556 -107.3821 20.457 -105.8125 33.0498 160.8889 18.8944 157.7566 -74.4043 -17.7667 -156.4319 92.7347 -129.0813 92.2535 -18.5798 31.323 165.2425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00025 0.00034 0.00123 0.00142 0.00174 0.00210 0.00283 0.00290 0.00343 0.00379 0.00426 0.00457 0.00464 0.00558 0.00605 0.00739 0.00798 0.00832 0.00875 0.00898 0.00935 0.01017 0.01111 0.01166 0.01285 0.01351 0.01389 0.01415 0.01518 0.01530 0.01604 0.01658 0.01708 0.01824 0.01938 0.02030 0.02128 0.02239 0.02328 0.02463 0.02743 0.02861 0.03196 0.03272 0.03292 0.03539 0.04099 0.04504 0.05062 0.05270 0.05643 0.05976 0.06570 0.06792 0.07016 0.07433 0.07960 0.08498 0.09482 0.09825 0.12379 0.13342 0.15484 0.20253 0.23094 0.27473 0.29825 0.32084 0.36114 0.38575 0.40974 0.41661 0.41835 0.43664 0.45010 0.45509 0.48372 0.48690 0.48789 0.49816 0.50065 0.50323 0.51167 0.53896 0.53926 0.53984 0.54071 Angle between quadratic step and forces= 76.60 degrees. 1 2 3 0.00099015 0.00000349 0.00000000 0.00000580 0.00000085 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.66015 2.58442 2.72256 2.83273 3.31185 1.97543 1.91330 2.75442 2.98207 1.83423 1.84047 3.58393 1.81864 1.86977 1.81818 3.26841 1.84290 1.86812 3.54600 3.28725 1.83028 1.84018 3.10886 3.60162 1.86298 3.31946 1.83492 1.83755 3.75434 1.81839 1.88929 1.81838 1.84479 1.98115 1.88347 1.87337 1.92486 1.90159 1.89720 2.40010 2.02349 1.97613 1.89969 1.76709 2.05617 1.87477 1.93865 2.02133 1.82719 2.87429 1.98879 1.81960 1.76234 1.80960 1.91987 1.91576 2.08710 1.62266 2.00369 2.08576 1.86706 1.77228 1.82819 1.92653 1.83844 1.68330 2.12394 1.92972 2.18491 1.60994 1.86378 2.23088 1.72022 1.86527 2.87542 3.14309 2.93767 2.89865 2.82504 3.09195 2.80303 2.94043 2.73434 3.03128 3.21474 3.13671 3.13711 3.02639 3.37315 2.91176 3.04270 3.20506 3.26593 -2.50177 -0.36290 1.67907 -1.10874 2.96072 3.02239 0.80866 0.92421 -1.28952 -0.06371 1.05316 -0.95537 -1.14567 3.12899 -1.43083 0.64605 0.79578 2.87266 1.26681 -0.61302 -2.91835 1.48501 -1.85000 0.08632 0.20954 2.14586 1.55543 -0.63582 -2.41825 -2.90328 1.18866 -0.59378 1.36887 -0.82494 -1.50386 2.56830 0.52180 0.06573 -1.60706 2.46180 2.01465 0.34187 -1.87246 -2.10137 -0.03955 2.23700 -1.98436 1.98541 -1.87417 0.35704 -1.84678 0.57683 2.80804 0.32977 2.75337 -1.29860 -0.31009 -2.73025 1.61853 -2.25289 1.61013 -0.32428 0.54669 2.88403 0.00001 -0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -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 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00024 0.00012 0.00063 -0.00008 -0.00024 0.00011 0.00111 -0.00001 -0.00003 0.00009 0.00001 -0.00007 -0.00002 0.00068 0.00003 0.00002 -0.00044 0.00002 -0.00001 0.00003 -0.00035 -0.00092 0.00005 -0.00038 -0.00002 0.00001 -0.00027 0.00001 0.00009 0.00001 -0.00003 -0.00002 0.00006 -0.00006 0.00018 -0.00007 -0.00010 0.00121 0.00015 0.00003 -0.00002 -0.00023 0.00042 -0.00001 0.00024 0.00041 0.00027 -0.00033 -0.00009 0.00016 -0.00042 0.00008 -0.00014 -0.00033 0.00172 -0.00020 -0.00000 -0.00107 -0.00006 -0.00088 -0.00088 -0.00120 -0.00001 0.00020 -0.00057 0.00006 0.00035 0.00040 -0.00019 -0.00131 -0.00001 0.00004 -0.00151 0.00002 -0.00014 0.00012 0.00005 0.00074 0.00126 0.00051 -0.00008 0.00040 0.00001 -0.00013 0.00021 -0.00025 -0.00045 0.00014 0.00016 -0.00019 0.00010 -0.00345 -0.00319 -0.00331 0.00003 -0.00010 0.00013 -0.00000 0.00002 -0.00012 0.00976 -0.00004 -0.00005 -0.00018 -0.00020 -0.00024 0.00058 -0.00011 0.00071 0.00028 0.00031 0.00067 0.00070 0.00036 -0.00034 0.00129 0.00059 -0.00080 -0.00009 0.00093 -0.00120 -0.00049 0.00053 0.00036 -0.00046 -0.00023 -0.00170 -0.00042 -0.00074 -0.00113 -0.00166 -0.00082 -0.00120 -0.00174 0.00037 -0.00013 0.00033 -0.00018 0.00061 0.00090 0.00005 0.00284 0.00314 0.00228 0.00106 0.00136 0.00051 -0.00125 -0.00106 -0.00120 0.00024 0.00043 0.00029 -0.00700 -0.00851 0.00003 -0.00004 -0.00024 0.00012 0.00063 -0.00008 -0.00024 0.00011 0.00111 -0.00001 -0.00003 0.00009 0.00001 -0.00007 -0.00002 0.00068 0.00003 0.00002 -0.00044 0.00002 -0.00001 0.00003 -0.00035 -0.00092 0.00005 -0.00038 -0.00002 0.00001 -0.00027 0.00001 0.00009 0.00001 -0.00003 -0.00002 0.00006 -0.00006 0.00018 -0.00006 -0.00010 0.00121 0.00015 0.00004 -0.00002 -0.00023 0.00042 -0.00001 0.00024 0.00041 0.00027 -0.00033 -0.00009 0.00016 -0.00042 0.00008 -0.00014 -0.00033 0.00172 -0.00020 -0.00000 -0.00107 -0.00006 -0.00088 -0.00088 -0.00120 -0.00001 0.00020 -0.00057 0.00006 0.00036 0.00040 -0.00019 -0.00131 -0.00001 0.00004 -0.00152 0.00002 -0.00014 0.00012 0.00005 0.00074 0.00126 0.00051 -0.00008 0.00040 0.00001 -0.00013 0.00021 -0.00025 -0.00045 0.00014 0.00016 -0.00019 0.00010 -0.00345 -0.00319 -0.00332 0.00003 -0.00010 0.00013 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394 A 394 612 407 61 61 1095.3375583157 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0338313440 0.000000 1.407689 0.000000 1.367616 2.321209 0.000000 1.440714 2.303242 2.304847 0.000000 1.499015 2.342263 2.334339 2.389068 0.000000 2.170384 2.684595 3.276197 2.654781 1.045350 0.000000 2.114027 3.240824 2.522686 2.755665 1.012477 1.673792 0.000000 3.032445 3.126705 3.956981 1.873779 3.969729 3.871479 4.489445 0.000000 4.020909 5.057733 4.743334 3.122100 3.711280 3.436427 3.400304 3.812303 0.000000 5.709969 6.350735 6.752623 4.927282 5.108426 4.349907 5.033019 5.003289 2.514979 0.000000 3.430535 4.715370 3.489539 3.673239 2.577701 3.009781 1.578041 5.386009 3.178155 5.025761 0.000000 3.484156 4.812200 3.677872 3.321870 2.869730 3.144722 2.019470 4.876709 2.303807 4.384509 0.989439 0.000000 3.445288 3.690462 4.666226 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6.017591 6.492322 6.835441 6.693991 4.323970 4.781809 7.435087 3.638924 6.215359 5.446559 2.826276 1.905893 5.651415 5.132223 2.858336 3.193699 1.914228 4.223739 4.861146 3.601254 0.000000 4.489877 3.249971 5.449847 4.588272 5.233808 5.026854 6.201778 3.837112 6.969310 7.430829 7.656440 7.565382 5.174226 5.691727 8.214975 4.462291 7.136467 6.341290 3.576237 2.609103 6.603003 6.064027 3.565944 3.957897 2.594020 5.056620 5.614047 4.433237 0.962243 0.000000 2.948181 1.752557 3.986234 3.182256 3.703652 3.594336 4.660613 2.928338 5.694800 6.461932 6.117800 6.062903 4.001998 4.543357 6.661033 3.495572 5.776185 4.986193 3.041579 2.267027 5.572175 5.201895 3.199202 3.623405 2.366907 4.590570 5.336559 3.940333 0.976221 1.556980 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3243,-1.4294,-.1223;.3704,-2.3781,.2918;2.4698,-1.9882,-.6184;.7089,-.5865,-1.1155;1.669,-.5918,1.0721;.8884,-.0235,1.4727;2.4678,.0113,.9198;-1.0129,-.5737,-1.8546;.9863,2.5115,-.8454;-.7123,3.8786,.408;3.5002,1.1405,.5333;3.0027,1.6234,-.1725;-.1519,.8555,1.9918;-.2083,1.678,1.4709;4.3429,.8685,.157;-1.0699,.4889,1.9817;1.7403,2.0641,-1.2695;1.3946,1.1926,-1.5125;-1.9807,-.5259,-1.9117;-2.281,-1.2703,-1.3605;-.5631,2.9633,.1506;-1.41,2.6291,-.2276;-2.7092,.026,1.629;-2.9902,.6301,.9226;-2.7327,-.8617,1.2327;-2.803,1.6927,-.7456;-3.5298,2.0944,-1.2316;-2.5129,.8921,-1.2695;-2.3334,-2.4036,.1709;-2.7563,-3.2639,.2541;-1.3739,-2.5481,.2777; 0.5380180 0.4186829 0.3181168 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.49D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 405 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99625094389 -1012.99625094 1 1.009880358726e+03 -4.592370692428e+03 1.474190355787e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.11% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.54D+01 1.32D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.92D+00 2.24D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.83D-02 2.08D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.05D-04 1.36D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.71D-07 3.70D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.44D-10 7.04D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 9.79D-14 2.65D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 9.11D-17 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.156 0.513 95.875 -0.205 -0.696 82.505 115.658 -0.634 112.930 -0.443 -0.830 100.555 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9886.900S Fri Sep 30 01:02:53 2022 -24.66262 -24.66057 -24.64289 -19.17040 -19.16553 -19.16324 -19.15849 -19.14530 -19.14021 -19.13454 -19.13128 -19.12835 -6.87606 -1.21389 -1.17318 -1.16604 -1.07280 -1.05793 -1.05451 -1.04468 -1.03683 -1.02706 -1.02567 -1.01742 -1.01193 -0.60629 -0.59287 -0.58127 -0.57966 -0.56942 -0.56185 -0.55558 -0.54771 -0.54439 -0.54178 -0.53154 -0.51879 -0.50338 -0.46512 -0.45568 -0.44522 -0.43761 -0.43410 -0.42876 -0.41681 -0.41250 -0.40891 -0.40683 -0.39451 -0.39247 -0.38210 -0.38048 -0.37407 -0.35934 -0.35801 -0.35405 -0.34394 -0.33963 -0.33636 -0.32757 -0.32240 -0.02241 -0.00088 0.00832 0.02703 0.03704 0.05045 0.05634 0.07227 0.08498 0.08700 0.09403 0.09832 0.10915 0.11059 0.12084 0.13089 0.13389 0.14097 0.14948 0.15267 0.15600 0.16001 0.16760 0.17155 0.18087 0.18694 0.18996 0.19645 0.20114 0.20494 0.20742 0.21620 0.21969 0.22572 0.22643 0.22833 0.23228 0.24212 0.24522 0.24729 0.25449 0.25492 0.25991 0.26597 0.26874 0.26904 0.27696 0.28598 0.28923 0.29590 0.30401 0.30873 0.31197 0.31917 0.32677 0.32960 0.33311 0.34656 0.36296 0.37371 0.37493 0.38367 0.39495 0.40890 0.42016 0.42337 0.43646 0.44818 0.45631 0.47190 0.48603 0.50196 0.50796 0.51033 0.51376 0.52324 0.53127 0.53297 0.54107 0.54895 0.55858 0.57037 0.57839 0.59564 0.59602 0.60666 0.60864 0.61670 0.63008 0.63856 0.64554 0.66831 0.67463 0.69055 0.70385 0.78017 0.91367 0.92510 0.93134 0.94311 0.95682 0.96153 0.97108 0.99016 0.99367 1.00291 1.01020 1.01840 1.02204 1.03366 1.03511 1.03787 1.04654 1.04722 1.04999 1.06064 1.07548 1.07885 1.08677 1.09747 1.10957 1.11179 1.11902 1.15434 1.20102 1.21105 1.22495 1.24408 1.25629 1.26475 1.27614 1.28397 1.29481 1.30883 1.31222 1.32953 1.33046 1.33875 1.34511 1.35831 1.37592 1.37941 1.38777 1.39284 1.39753 1.40797 1.41830 1.42545 1.44431 1.44857 1.45398 1.46495 1.48448 1.48825 1.50033 1.50588 1.52809 1.52865 1.54261 1.54517 1.55387 1.56529 1.58086 1.59326 1.60444 1.61933 1.63350 1.65073 1.66396 1.67332 1.69507 1.70839 1.71752 1.74254 1.75871 1.77120 1.78017 1.79838 1.82222 1.84840 1.87446 1.98404 2.00657 2.00676 2.01389 2.01759 2.03188 2.06938 2.09135 2.14932 2.16349 2.19437 2.21890 2.22364 2.24221 2.26511 2.27035 2.28787 2.30819 2.31774 2.35113 2.36203 2.38275 2.39021 2.39664 2.43020 2.48492 2.48972 2.52339 2.58398 2.61205 2.61541 2.62510 2.65782 2.67125 2.68960 2.69825 2.72120 2.77700 2.79319 2.80962 2.82767 2.84780 2.90256 3.04285 3.05706 3.07442 3.09348 3.09760 3.10730 3.11377 3.11864 3.12536 3.13090 3.13326 3.14890 3.16802 3.17543 3.18410 3.21337 3.25566 3.27995 3.28724 3.29427 3.30439 3.31628 3.33475 3.33941 3.34797 3.35270 3.44597 3.64097 3.65385 3.67543 3.69058 3.69811 3.71714 3.71909 3.74025 3.78586 3.78983 3.80245 3.80494 3.81844 3.82594 3.83876 3.86705 3.87407 3.87954 3.89082 3.89532 3.90499 3.91356 3.92426 3.93198 3.93855 3.94943 3.98157 4.07638 4.23846 4.25236 4.38804 4.65224 4.66812 4.97267 4.97865 4.98071 4.98884 4.99789 5.00324 5.03207 5.06820 5.08398 5.32443 5.36049 5.37720 5.39234 5.39966 5.43318 5.45736 5.49285 5.54336 5.62754 5.63335 5.64124 5.64926 5.65238 5.65655 5.71556 5.71839 5.80332 6.32042 6.33552 6.38160 6.41037 6.42664 6.48232 6.55367 6.64913 6.68645 14.56586 49.85954 49.87755 49.88007 49.89251 49.91167 49.92156 49.92924 49.93731 49.95793 66.82806 66.84197 66.84579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.972715 -0.412091 -0.321118 -0.471079 -0.846351 0.552672 0.508708 0.305782 0.355596 0.300608 -0.660923 0.372632 -0.726918 0.351798 0.279847 0.414015 -0.563356 0.249622 -0.606364 0.328916 -0.733515 0.400349 -0.635397 0.313672 0.353092 -0.760242 0.309318 0.422473 -0.687700 0.321160 0.312080 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.972715 -0.412091 -0.321118 -0.471079 0.215029 -0.008444 0.038894 0.041862 0.028334 -0.032558 0.031366 -0.028450 -0.054460 -0.00000 -1.47506185e+00 9.40280625e-01 -4.09621476e-01 1.01156263e+02 5.12827042e-01 9.58754179e+01 -2.04813935e-01 -6.95837002e-01 8.25045695e+01 -4.5120 -3.1948 0.0004 0.0007 0.0008 2.6864 36.8626 45.9207 51.6697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.8597 45.9186 51.6672 57.5362 61.3270 70.1754 82.7215 90.0858 99.3561 109.3316 145.3673 161.2725 163.3755 167.5915 178.8976 187.2819 191.7023 217.7715 241.4743 247.3334 255.0383 278.1820 283.8076 303.3439 317.3284 324.0742 339.2335 344.4548 359.4866 373.6494 409.4252 425.4491 457.8414 481.0687 492.0934 500.7116 504.3329 505.4825 526.2637 557.0240 577.3639 601.4982 631.7801 657.1239 688.9332 710.9999 721.8554 738.0689 757.2735 783.7311 829.5560 888.4215 909.8739 924.8775 1006.0891 1063.9795 1092.2020 1124.2221 1215.8564 1322.8070 1630.3776 1650.8619 1657.2809 1671.2867 1684.8461 1698.7388 1723.5830 1741.3648 1783.2100 2379.2900 2931.0058 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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)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9962509 2.093E-9 1.328E-5 0.2429865 0.2675004 -1012.7287505 -1012.7278063 -1012.8060758 2.6934181,-4.491794,1.7983758,5.2367651,-4.1697282,9.7880381 C01 [X(B1F3H18O9)] -1.6399287 -0.7192563 0.145014 1.9712257 0.0522348 0.0214559 0.0023913 1.7586774 0.0674052 0.0080316 0.1257007 1.9691508 -0.7397504 0.1969188 0.2563008 0.2090115 -0.7417818 -0.3210851 0.2578314 -0.3147883 -0.7840177 -1.0925562 0.0360699 -0.1227942 0.0936242 -0.4455867 0.0053383 -0.1406182 -0.0178941 -0.5220625 -0.7500348 -0.2722596 0.1114019 -0.3058851 -0.9338717 0.0231412 0.133564 0.027982 -0.6328101 -1.2189519 0.1984527 -0.0391849 0.1855449 -0.6790251 -0.032327 -0.0546343 -0.090918 -1.2007788 1.4068725 -0.0855525 0.3475511 -0.0624418 0.2939883 -0.0417676 0.3695448 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EmpiricalDispersion=gd3bj 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8263,.5072,.5929;1.256,1.4938,1.4193;3.1602,.3089,.8207;1.097,-.7183,.7977;1.6353,.9486,-.8269;.6449,1.0253,-1.1525;2.156,.3905,-1.492;-.3621,-1.1389,1.8955;.1232,-2.3279,-1.694;-2.1407,-1.9284,-2.7139;2.7244,-.6869,-2.4952;2.1957,-1.4841,-2.2422;-.7192,1.0451,-1.6656;-1.0045,.1532,-1.9378;3.6542,-.9227,-2.4211;-1.4137,1.3475,-1.0304;1.0468,-2.491,-1.4313;1.1027,-2.1445,-.5286;-1.2532,-1.1097,2.2793;-1.3274,-.2006,2.6203;-1.615,-1.6209,-1.9687;-2.2002,-1.642,-1.1755;-2.6755,1.5062,.1565;-3.0532,.6152,.2363;-2.2962,1.7039,1.0297;-3.031,-1.3683,.3478;-3.7716,-1.9163,.6253;-2.3795,-1.3575,1.1061;-1.1786,1.6991,2.5838;-1.2478,2.3107,3.3235;-.2658,1.7669,2.2445; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF76 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 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 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 407 A 394 A 394 612 407 61 61 1095.3375583157 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0338313440 0.000000 1.407689 0.000000 1.367616 2.321209 0.000000 1.440714 2.303242 2.304847 0.000000 1.499015 2.342263 2.334339 2.389068 0.000000 2.170384 2.684595 3.276197 2.654781 1.045350 0.000000 2.114027 3.240824 2.522686 2.755665 1.012477 1.673792 0.000000 3.032445 3.126705 3.956981 1.873779 3.969729 3.871479 4.489445 0.000000 4.020909 5.057733 4.743334 3.122100 3.711280 3.436427 3.400304 3.812303 0.000000 5.709969 6.350735 6.752623 4.927282 5.108426 4.349907 5.033019 5.003289 2.514979 0.000000 3.430535 4.715370 3.489539 3.673239 2.577701 3.009781 1.578041 5.386009 3.178155 5.025761 0.000000 3.484156 4.812200 3.677872 3.321870 2.869730 3.144722 2.019470 4.876709 2.303807 4.384509 0.989439 0.000000 3.445288 3.690462 4.666226 3.532182 2.501298 1.457574 2.953880 4.192765 3.476725 3.458499 3.942931 3.902036 0.000000 3.813591 4.263500 4.997857 3.557951 2.972466 2.024337 3.200588 4.095933 2.736225 2.495211 3.862821 3.607567 0.975220 0.000000 3.803983 5.132244 3.502969 4.116122 3.181192 3.802682 2.198317 5.900119 3.869266 5.888845 0.962137 1.573080 4.854948 4.805773 0.000000 3.720099 3.626279 5.042414 3.730060 3.081707 2.087264 3.724471 3.981130 4.038703 3.754222 4.838243 4.744906 0.988566 1.554762 5.724728 0.000000 3.700518 4.903860 4.168597 2.848402 3.541543 3.550122 3.088143 3.857544 0.973937 3.481598 2.683443 1.729569 3.959506 3.384677 3.199699 4.576997 0.000000 2.968592 4.129726 3.474583 1.947588 3.152765 3.262877 2.909207 3.005508 1.533362 3.916875 2.936304 2.137124 3.845249 3.421365 3.403645 4.333413 0.968545 0.000000 3.865423 3.716680 4.859756 2.805618 4.714657 4.465211 5.300516 0.970633 4.377832 5.137073 6.228600 5.699021 4.526665 4.409161 6.797928 4.125275 4.578884 3.808562 0.000000 3.815384 3.314705 4.861688 3.076906 4.688376 4.430200 5.421636 1.528898 5.024198 5.665672 6.543817 6.140302 4.504515 4.583196 7.124197 3.966325 5.224732 4.427128 0.973782 0.000000 4.788864 5.424249 5.857256 3.977771 4.297772 3.574339 4.300385 4.090714 1.896535 0.962383 4.469940 3.822968 2.828799 1.876460 5.334574 3.119699 2.851507 3.119966 4.293876 4.812322 0.000000 4.894780 5.339613 6.043526 3.951980 4.641516 3.899943 4.817370 3.614242 2.477381 1.565901 5.187017 4.526169 3.107117 2.287667 6.028533 3.094674 3.365835 3.402949 3.621583 4.153017 0.985846 0.000000 4.631951 4.129376 5.994153 4.426205 4.456534 3.601368 5.225470 3.920809 5.094826 4.507909 6.403133 6.198698 2.712873 3.001478 7.253251 1.739540 5.688045 5.298280 3.656814 3.286475 3.926780 3.451294 0.000000 4.893711 4.554171 6.248289 4.395157 4.819051 3.971517 5.492998 3.615499 4.741064 4.000791 6.522070 6.172591 3.041326 3.022820 7.376807 2.197452 5.407338 5.047049 3.223213 3.054040 3.454073 2.795742 0.970999 0.000000 4.314823 3.579631 5.635693 4.175433 4.412859 3.724557 5.282566 3.545679 5.433890 5.218437 6.583829 6.406650 3.191467 3.588762 7.363068 2.269310 5.901589 5.365693 3.250485 2.663751 4.528638 4.008428 0.972390 1.545244 0.000000 5.212520 5.264732 6.431670 4.202951 5.340538 4.635922 5.777716 3.093674 3.877971 3.237271 6.455290 5.834310 3.901559 3.412481 7.249648 3.448222 4.588423 4.296261 2.637829 3.070805 2.726630 1.756581 2.902631 1.986714 3.231571 0.000000 6.100046 6.126634 7.282747 5.016739 6.288927 5.596331 6.703721 3.720483 4.551703 3.716180 7.310709 6.634567 4.830669 4.302207 8.087694 4.353578 5.270322 5.014189 3.119055 3.591314 3.386230 2.405727 3.624195 2.660101 3.930202 0.962250 0.000000 4.629208 4.630887 5.791927 3.548215 5.017293 4.463881 5.511469 2.177362 3.878907 3.869757 6.282437 5.670956 4.026376 3.665820 7.002637 3.579767 4.411656 3.926516 1.645135 2.176743 3.179299 2.306269 3.031536 2.258765 3.063512 0.999770 1.575169 0.000000 3.796612 2.706609 4.885305 3.769950 4.484870 4.211835 5.426292 3.032336 6.017591 6.492322 6.835441 6.693991 4.323970 4.781809 7.435087 3.638924 6.215359 5.446559 2.826276 1.905893 5.651415 5.132223 2.858336 3.193699 1.914228 4.223739 4.861146 3.601254 0.000000 4.489877 3.249971 5.449847 4.588272 5.233808 5.026854 6.201778 3.837112 6.969310 7.430829 7.656440 7.565382 5.174226 5.691727 8.214975 4.462291 7.136467 6.341290 3.576237 2.609103 6.603003 6.064027 3.565944 3.957897 2.594020 5.056620 5.614047 4.433237 0.962243 0.000000 2.948181 1.752557 3.986234 3.182256 3.703652 3.594336 4.660613 2.928338 5.694800 6.461932 6.117800 6.062903 4.001998 4.543357 6.661033 3.495572 5.776185 4.986193 3.041579 2.267027 5.572175 5.201895 3.199202 3.623405 2.366907 4.590570 5.336559 3.940333 0.976221 1.556980 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3243,-1.4294,-.1223;.3704,-2.3781,.2918;2.4698,-1.9882,-.6184;.7089,-.5865,-1.1155;1.669,-.5918,1.0721;.8884,-.0235,1.4727;2.4678,.0113,.9198;-1.0129,-.5737,-1.8546;.9863,2.5115,-.8454;-.7123,3.8786,.408;3.5002,1.1405,.5333;3.0027,1.6234,-.1725;-.1519,.8555,1.9918;-.2083,1.678,1.4709;4.3429,.8685,.157;-1.0699,.4889,1.9817;1.7403,2.0641,-1.2695;1.3946,1.1926,-1.5125;-1.9807,-.5259,-1.9117;-2.281,-1.2703,-1.3605;-.5631,2.9633,.1506;-1.41,2.6291,-.2276;-2.7092,.026,1.629;-2.9902,.6301,.9226;-2.7327,-.8617,1.2327;-2.803,1.6927,-.7456;-3.5298,2.0944,-1.2316;-2.5129,.8921,-1.2695;-2.3334,-2.4036,.1709;-2.7563,-3.2639,.2541;-1.3739,-2.5481,.2777; 0.5380180 0.4186829 0.3181168 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.49D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 405 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99625094391 -1012.99625094 1 1.009880379065e+03 -4.592370700463e+03 1.474190343482e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT90.700S Fri Sep 30 01:03:05 2022 -24.66262 -24.66057 -24.64289 -19.17041 -19.16553 -19.16324 -19.15849 -19.14530 -19.14021 -19.13454 -19.13128 -19.12835 -6.87606 -1.21389 -1.17318 -1.16604 -1.07280 -1.05793 -1.05451 -1.04468 -1.03683 -1.02706 -1.02567 -1.01742 -1.01193 -0.60629 -0.59287 -0.58127 -0.57966 -0.56942 -0.56185 -0.55558 -0.54771 -0.54439 -0.54178 -0.53154 -0.51879 -0.50338 -0.46512 -0.45568 -0.44522 -0.43761 -0.43410 -0.42876 -0.41681 -0.41250 -0.40891 -0.40683 -0.39451 -0.39247 -0.38210 -0.38048 -0.37407 -0.35934 -0.35801 -0.35405 -0.34394 -0.33963 -0.33636 -0.32757 -0.32240 -0.02241 -0.00088 0.00832 0.02703 0.03704 0.05045 0.05634 0.07227 0.08498 0.08700 0.09403 0.09832 0.10915 0.11059 0.12084 0.13089 0.13389 0.14097 0.14948 0.15267 0.15600 0.16001 0.16760 0.17155 0.18087 0.18694 0.18996 0.19645 0.20114 0.20494 0.20742 0.21620 0.21969 0.22572 0.22643 0.22833 0.23228 0.24212 0.24522 0.24729 0.25449 0.25492 0.25991 0.26597 0.26874 0.26904 0.27696 0.28598 0.28923 0.29590 0.30400 0.30873 0.31197 0.31917 0.32677 0.32960 0.33311 0.34656 0.36296 0.37371 0.37493 0.38367 0.39495 0.40890 0.42016 0.42337 0.43646 0.44818 0.45631 0.47190 0.48603 0.50196 0.50796 0.51033 0.51376 0.52324 0.53127 0.53297 0.54107 0.54895 0.55858 0.57037 0.57839 0.59564 0.59602 0.60666 0.60864 0.61670 0.63008 0.63856 0.64554 0.66831 0.67463 0.69055 0.70385 0.78017 0.91367 0.92510 0.93134 0.94311 0.95682 0.96153 0.97108 0.99016 0.99367 1.00291 1.01020 1.01840 1.02204 1.03366 1.03511 1.03787 1.04654 1.04722 1.04999 1.06064 1.07548 1.07885 1.08677 1.09746 1.10957 1.11179 1.11902 1.15434 1.20102 1.21105 1.22495 1.24408 1.25629 1.26475 1.27614 1.28397 1.29481 1.30883 1.31222 1.32953 1.33046 1.33875 1.34511 1.35831 1.37592 1.37941 1.38777 1.39284 1.39753 1.40797 1.41830 1.42545 1.44431 1.44857 1.45398 1.46495 1.48448 1.48825 1.50033 1.50588 1.52809 1.52865 1.54261 1.54517 1.55387 1.56529 1.58086 1.59326 1.60444 1.61933 1.63350 1.65073 1.66396 1.67332 1.69507 1.70839 1.71752 1.74254 1.75871 1.77120 1.78017 1.79838 1.82222 1.84840 1.87446 1.98404 2.00657 2.00676 2.01389 2.01759 2.03188 2.06938 2.09135 2.14932 2.16349 2.19437 2.21890 2.22364 2.24221 2.26511 2.27035 2.28787 2.30819 2.31774 2.35113 2.36203 2.38275 2.39021 2.39664 2.43020 2.48492 2.48972 2.52339 2.58398 2.61205 2.61541 2.62510 2.65782 2.67125 2.68960 2.69825 2.72120 2.77700 2.79319 2.80962 2.82767 2.84780 2.90256 3.04285 3.05706 3.07442 3.09348 3.09760 3.10730 3.11377 3.11864 3.12536 3.13090 3.13326 3.14890 3.16802 3.17543 3.18410 3.21337 3.25566 3.27995 3.28724 3.29427 3.30438 3.31628 3.33475 3.33941 3.34797 3.35270 3.44597 3.64097 3.65385 3.67543 3.69058 3.69811 3.71714 3.71909 3.74025 3.78586 3.78983 3.80245 3.80494 3.81844 3.82594 3.83876 3.86705 3.87407 3.87954 3.89082 3.89532 3.90499 3.91356 3.92426 3.93198 3.93855 3.94943 3.98157 4.07638 4.23846 4.25236 4.38804 4.65224 4.66812 4.97267 4.97865 4.98071 4.98884 4.99789 5.00324 5.03207 5.06820 5.08398 5.32443 5.36049 5.37720 5.39234 5.39966 5.43318 5.45736 5.49285 5.54336 5.62754 5.63335 5.64124 5.64926 5.65238 5.65655 5.71556 5.71839 5.80332 6.32042 6.33552 6.38160 6.41037 6.42664 6.48232 6.55367 6.64913 6.68645 14.56586 49.85954 49.87755 49.88007 49.89251 49.91167 49.92156 49.92924 49.93731 49.95793 66.82806 66.84197 66.84579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.972716 -0.412091 -0.321118 -0.471079 -0.846352 0.552672 0.508708 0.305782 0.355596 0.300609 -0.660923 0.372632 -0.726918 0.351798 0.279847 0.414015 -0.563356 0.249622 -0.606364 0.328916 -0.733515 0.400349 -0.635398 0.313672 0.353092 -0.760241 0.309318 0.422473 -0.687700 0.321160 0.312080 -0.00000 -3.7492 2.3900 -1.0412 4.5665 -69.8877 -66.2567 -94.9509 2.4924 4.9821 -2.6417 7.1441 10.7751 -17.9191 2.4924 4.9821 -2.6417 7.7773 23.0249 -13.4071 -79.8331 8.0095 -26.0550 5.5988 -6.7043 12.1156 10.4295 -1685.7469 -1095.6654 -778.4047 4.4854 68.4992 30.2914 29.6649 6.9973 -14.6147 -501.6994 -530.6525 -374.5003 -65.1767 17.2861 -37.2412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-228 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF76 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9962509 RMSD=2.758e-09 Dipole=-1.6399299,-0.7192567,0.1450141 Quadrupole=2.6934204,-4.4917961,1.7983756,5.2367659,-4.1697265,9.7880393 PG=C01 [X(B1F3H18O9)] 0 1.8263092695 0.5071722499 0.5928737168 0 1.256001297 1.493781165 1.4192751771 0 3.1601520164 0.308889078 0.8207343397 0 1.0969813621 -0.7182985731 0.7977133598 0 1.635263963 0.9486252206 -0.8268680859 0 0.644893589 1.0252845582 -1.1525159338 0 2.15595415 0.3904571135 -1.4920300496 0 -0.3621159096 -1.1389335747 1.8955062812 0 0.1232417681 -2.3278799917 -1.6939906018 0 -2.1406968208 -1.9284211761 -2.7138606408 0 2.7243983448 -0.6869260754 -2.495190168 0 2.1956667148 -1.4840750099 -2.2422369846 0 -0.7192332551 1.0451081189 -1.6656320263 0 -1.004540067 0.1531639507 -1.9378267305 0 3.6542491167 -0.9227274671 -2.4211447748 0 -1.4137304308 1.3475142096 -1.0304261569 0 1.0467896889 -2.4909818253 -1.4312930981 0 1.1027218204 -2.1444884077 -0.5285785652 0 -1.2531744704 -1.1097024884 2.2792874347 0 -1.3273956568 -0.2005992052 2.6202761689 0 -1.6150432251 -1.6209380084 -1.9686603906 0 -2.200167941 -1.6420461111 -1.1755177622 0 -2.6755244647 1.5061758026 0.1564610909 0 -3.0532004009 0.615209565 0.2363270356 0 -2.2961580778 1.7038973334 1.0296909703 0 -3.0309610134 -1.3682515043 0.3477670104 0 -3.7715524674 -1.9163495143 0.6253241254 0 -2.3795277283 -1.3575267582 1.1060944769 0 -1.1786186749 1.6991285146 2.5838311115 0 -1.2477664548 2.3106817144 3.3235152855 0 -0.2657760058 1.7669339956 2.2445255235 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8263,.5072,.5929;1.256,1.4938,1.4193;3.1602,.3089,.8207;1.097,-.7183,.7977;1.6353,.9486,-.8269;.6449,1.0253,-1.1525;2.156,.3905,-1.492;-.3621,-1.1389,1.8955;.1232,-2.3279,-1.694;-2.1407,-1.9284,-2.7139;2.7244,-.6869,-2.4952;2.1957,-1.4841,-2.2422;-.7192,1.0451,-1.6656;-1.0045,.1532,-1.9378;3.6542,-.9227,-2.4211;-1.4137,1.3475,-1.0304;1.0468,-2.491,-1.4313;1.1027,-2.1445,-.5286;-1.2532,-1.1097,2.2793;-1.3274,-.2006,2.6203;-1.615,-1.6209,-1.9687;-2.2002,-1.642,-1.1755;-2.6755,1.5062,.1565;-3.0532,.6152,.2363;-2.2962,1.7039,1.0297;-3.031,-1.3683,.3478;-3.7716,-1.9163,.6253;-2.3795,-1.3575,1.1061;-1.1786,1.6991,2.5838;-1.2478,2.3107,3.3235;-.2658,1.7669,2.2445; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 9Agua-BF3 CONF76 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 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 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 407 A 394 A 394 612 407 61 61 1095.3375583157 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0338313440 0.000000 1.407689 0.000000 1.367616 2.321209 0.000000 1.440714 2.303242 2.304847 0.000000 1.499015 2.342263 2.334339 2.389068 0.000000 2.170384 2.684595 3.276197 2.654781 1.045350 0.000000 2.114027 3.240824 2.522686 2.755665 1.012477 1.673792 0.000000 3.032445 3.126705 3.956981 1.873779 3.969729 3.871479 4.489445 0.000000 4.020909 5.057733 4.743334 3.122100 3.711280 3.436427 3.400304 3.812303 0.000000 5.709969 6.350735 6.752623 4.927282 5.108426 4.349907 5.033019 5.003289 2.514979 0.000000 3.430535 4.715370 3.489539 3.673239 2.577701 3.009781 1.578041 5.386009 3.178155 5.025761 0.000000 3.484156 4.812200 3.677872 3.321870 2.869730 3.144722 2.019470 4.876709 2.303807 4.384509 0.989439 0.000000 3.445288 3.690462 4.666226 3.532182 2.501298 1.457574 2.953880 4.192765 3.476725 3.458499 3.942931 3.902036 0.000000 3.813591 4.263500 4.997857 3.557951 2.972466 2.024337 3.200588 4.095933 2.736225 2.495211 3.862821 3.607567 0.975220 0.000000 3.803983 5.132244 3.502969 4.116122 3.181192 3.802682 2.198317 5.900119 3.869266 5.888845 0.962137 1.573080 4.854948 4.805773 0.000000 3.720099 3.626279 5.042414 3.730060 3.081707 2.087264 3.724471 3.981130 4.038703 3.754222 4.838243 4.744906 0.988566 1.554762 5.724728 0.000000 3.700518 4.903860 4.168597 2.848402 3.541543 3.550122 3.088143 3.857544 0.973937 3.481598 2.683443 1.729569 3.959506 3.384677 3.199699 4.576997 0.000000 2.968592 4.129726 3.474583 1.947588 3.152765 3.262877 2.909207 3.005508 1.533362 3.916875 2.936304 2.137124 3.845249 3.421365 3.403645 4.333413 0.968545 0.000000 3.865423 3.716680 4.859756 2.805618 4.714657 4.465211 5.300516 0.970633 4.377832 5.137073 6.228600 5.699021 4.526665 4.409161 6.797928 4.125275 4.578884 3.808562 0.000000 3.815384 3.314705 4.861688 3.076906 4.688376 4.430200 5.421636 1.528898 5.024198 5.665672 6.543817 6.140302 4.504515 4.583196 7.124197 3.966325 5.224732 4.427128 0.973782 0.000000 4.788864 5.424249 5.857256 3.977771 4.297772 3.574339 4.300385 4.090714 1.896535 0.962383 4.469940 3.822968 2.828799 1.876460 5.334574 3.119699 2.851507 3.119966 4.293876 4.812322 0.000000 4.894780 5.339613 6.043526 3.951980 4.641516 3.899943 4.817370 3.614242 2.477381 1.565901 5.187017 4.526169 3.107117 2.287667 6.028533 3.094674 3.365835 3.402949 3.621583 4.153017 0.985846 0.000000 4.631951 4.129376 5.994153 4.426205 4.456534 3.601368 5.225470 3.920809 5.094826 4.507909 6.403133 6.198698 2.712873 3.001478 7.253251 1.739540 5.688045 5.298280 3.656814 3.286475 3.926780 3.451294 0.000000 4.893711 4.554171 6.248289 4.395157 4.819051 3.971517 5.492998 3.615499 4.741064 4.000791 6.522070 6.172591 3.041326 3.022820 7.376807 2.197452 5.407338 5.047049 3.223213 3.054040 3.454073 2.795742 0.970999 0.000000 4.314823 3.579631 5.635693 4.175433 4.412859 3.724557 5.282566 3.545679 5.433890 5.218437 6.583829 6.406650 3.191467 3.588762 7.363068 2.269310 5.901589 5.365693 3.250485 2.663751 4.528638 4.008428 0.972390 1.545244 0.000000 5.212520 5.264732 6.431670 4.202951 5.340538 4.635922 5.777716 3.093674 3.877971 3.237271 6.455290 5.834310 3.901559 3.412481 7.249648 3.448222 4.588423 4.296261 2.637829 3.070805 2.726630 1.756581 2.902631 1.986714 3.231571 0.000000 6.100046 6.126634 7.282747 5.016739 6.288927 5.596331 6.703721 3.720483 4.551703 3.716180 7.310709 6.634567 4.830669 4.302207 8.087694 4.353578 5.270322 5.014189 3.119055 3.591314 3.386230 2.405727 3.624195 2.660101 3.930202 0.962250 0.000000 4.629208 4.630887 5.791927 3.548215 5.017293 4.463881 5.511469 2.177362 3.878907 3.869757 6.282437 5.670956 4.026376 3.665820 7.002637 3.579767 4.411656 3.926516 1.645135 2.176743 3.179299 2.306269 3.031536 2.258765 3.063512 0.999770 1.575169 0.000000 3.796612 2.706609 4.885305 3.769950 4.484870 4.211835 5.426292 3.032336 6.017591 6.492322 6.835441 6.693991 4.323970 4.781809 7.435087 3.638924 6.215359 5.446559 2.826276 1.905893 5.651415 5.132223 2.858336 3.193699 1.914228 4.223739 4.861146 3.601254 0.000000 4.489877 3.249971 5.449847 4.588272 5.233808 5.026854 6.201778 3.837112 6.969310 7.430829 7.656440 7.565382 5.174226 5.691727 8.214975 4.462291 7.136467 6.341290 3.576237 2.609103 6.603003 6.064027 3.565944 3.957897 2.594020 5.056620 5.614047 4.433237 0.962243 0.000000 2.948181 1.752557 3.986234 3.182256 3.703652 3.594336 4.660613 2.928338 5.694800 6.461932 6.117800 6.062903 4.001998 4.543357 6.661033 3.495572 5.776185 4.986193 3.041579 2.267027 5.572175 5.201895 3.199202 3.623405 2.366907 4.590570 5.336559 3.940333 0.976221 1.556980 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3243,-1.4294,-.1223;.3704,-2.3781,.2918;2.4698,-1.9882,-.6184;.7089,-.5865,-1.1155;1.669,-.5918,1.0721;.8884,-.0235,1.4727;2.4678,.0113,.9198;-1.0129,-.5737,-1.8546;.9863,2.5115,-.8454;-.7123,3.8786,.408;3.5002,1.1405,.5333;3.0027,1.6234,-.1725;-.1519,.8555,1.9918;-.2083,1.678,1.4709;4.3429,.8685,.157;-1.0699,.4889,1.9817;1.7403,2.0641,-1.2695;1.3946,1.1926,-1.5125;-1.9807,-.5259,-1.9117;-2.281,-1.2703,-1.3605;-.5631,2.9633,.1506;-1.41,2.6291,-.2276;-2.7092,.026,1.629;-2.9902,.6301,.9226;-2.7327,-.8617,1.2327;-2.803,1.6927,-.7456;-3.5298,2.0944,-1.2316;-2.5129,.8921,-1.2695;-2.3334,-2.4036,.1709;-2.7563,-3.2639,.2541;-1.3739,-2.5481,.2777; 0.5380180 0.4186829 0.3181168 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.49D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 405 405 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99625094391 -1012.99625094 1 1.009880379065e+03 -4.592370700463e+03 1.474190343482e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.3683 168.27 0.0231 0.000 61 62 0.69560 -1012.72547258 2 Singlet-A 7.5476 164.27 0.0204 0.000 60 62 0.67004 60 63 0.18134 3 Singlet-A 7.7332 160.33 0.0520 0.000 58 62 -0.30125 59 62 0.62026 4 Singlet-A 7.8295 158.36 0.0157 0.000 58 62 0.61379 59 62 0.29317 61 63 -0.12996 5 Singlet-A 8.0068 154.85 0.0128 0.000 56 62 0.60573 56 63 0.11931 56 64 -0.14328 57 62 0.18641 61 63 0.15291 6 Singlet-A 8.0517 153.98 0.0047 0.000 57 62 -0.20727 61 63 0.61906 61 64 -0.13262 7 Singlet-A 8.0637 153.76 0.0180 0.000 56 62 -0.24154 57 62 0.52846 57 63 0.17368 57 64 0.22917 60 64 0.13233 61 63 0.17890 8 Singlet-A 8.1832 151.51 0.0363 0.000 54 62 0.59973 55 63 -0.24341 60 63 0.13082 60 64 0.10187 9 Singlet-A 8.2024 151.16 0.1071 0.000 54 63 -0.23470 55 62 0.60934 55 63 -0.13513 10 Singlet-A 8.2543 150.20 0.0416 0.000 54 62 -0.15769 55 62 0.10507 57 62 -0.18530 60 62 -0.18644 60 63 0.49470 60 64 0.36201 11 Singlet-A 8.4176 147.29 0.0006 0.000 57 62 0.11602 59 63 -0.29742 60 63 0.25589 60 64 -0.27145 61 63 0.10468 61 64 0.45175 12 Singlet-A 8.4255 147.15 0.0061 0.000 57 62 -0.11270 59 63 -0.22259 60 63 -0.33758 60 64 0.41657 60 65 -0.11966 61 64 0.31525 13 Singlet-A 8.4489 146.75 0.0008 0.000 58 63 -0.30350 59 63 0.49115 59 64 -0.11895 61 64 0.35268 14 Singlet-A 8.5292 145.36 0.0154 0.000 57 62 -0.18283 57 63 0.15594 57 64 0.27870 58 63 0.48022 59 63 0.23474 60 64 -0.17466 61 64 0.13288 15 Singlet-A 8.5456 145.09 0.0083 0.000 57 62 0.19687 57 63 -0.32294 57 64 -0.33048 58 63 0.35587 58 64 -0.14864 59 63 0.19711 60 64 0.14955 16 Singlet-A 8.7247 142.11 0.0050 0.000 53 62 -0.15835 57 64 -0.12709 58 64 0.10796 59 64 0.59246 61 65 0.23681 17 Singlet-A 8.8272 140.46 0.0098 0.000 52 62 0.10273 53 62 -0.16034 54 62 0.14482 54 63 0.19378 55 62 0.12641 55 63 0.22560 58 63 0.10258 58 64 0.28278 59 64 -0.25972 61 65 0.36518 18 Singlet-A 8.8435 140.20 0.0018 0.000 53 62 0.18918 54 62 -0.15705 54 63 -0.27484 55 62 -0.22846 55 63 -0.28838 58 64 0.24794 61 65 0.32684 19 Singlet-A 8.8625 139.90 0.0084 0.000 53 62 -0.17416 57 64 -0.10439 58 64 0.47504 61 64 0.10250 61 65 -0.41320 20 Singlet-A 8.8714 139.76 0.0118 0.000 53 62 0.41496 55 63 0.13652 57 63 -0.37579 57 64 0.27940 58 64 0.14672 59 64 0.11835 PT6792S Fri Sep 30 01:17:56 2022 -24.66262 -24.66057 -24.64289 -19.17041 -19.16553 -19.16324 -19.15849 -19.14530 -19.14021 -19.13454 -19.13128 -19.12835 -6.87606 -1.21389 -1.17318 -1.16604 -1.07280 -1.05793 -1.05451 -1.04468 -1.03683 -1.02706 -1.02567 -1.01742 -1.01193 -0.60629 -0.59287 -0.58127 -0.57966 -0.56942 -0.56185 -0.55558 -0.54771 -0.54439 -0.54178 -0.53154 -0.51879 -0.50338 -0.46512 -0.45568 -0.44522 -0.43761 -0.43410 -0.42876 -0.41681 -0.41250 -0.40891 -0.40683 -0.39451 -0.39247 -0.38210 -0.38048 -0.37407 -0.35934 -0.35801 -0.35405 -0.34394 -0.33963 -0.33636 -0.32757 -0.32240 -0.02241 -0.00088 0.00832 0.02703 0.03704 0.05045 0.05634 0.07227 0.08498 0.08700 0.09403 0.09832 0.10915 0.11059 0.12084 0.13089 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1.37941 1.38777 1.39284 1.39753 1.40797 1.41830 1.42545 1.44431 1.44857 1.45398 1.46495 1.48448 1.48825 1.50033 1.50588 1.52809 1.52865 1.54261 1.54517 1.55387 1.56529 1.58086 1.59326 1.60444 1.61933 1.63350 1.65073 1.66396 1.67332 1.69507 1.70839 1.71752 1.74254 1.75871 1.77120 1.78017 1.79838 1.82222 1.84840 1.87446 1.98404 2.00657 2.00676 2.01389 2.01759 2.03188 2.06938 2.09135 2.14932 2.16349 2.19437 2.21890 2.22364 2.24221 2.26511 2.27035 2.28787 2.30819 2.31774 2.35113 2.36203 2.38275 2.39021 2.39664 2.43020 2.48492 2.48972 2.52339 2.58398 2.61205 2.61541 2.62510 2.65782 2.67125 2.68960 2.69825 2.72120 2.77700 2.79319 2.80962 2.82767 2.84780 2.90256 3.04285 3.05706 3.07442 3.09348 3.09760 3.10730 3.11377 3.11864 3.12536 3.13090 3.13326 3.14890 3.16802 3.17543 3.18410 3.21337 3.25566 3.27995 3.28724 3.29427 3.30438 3.31628 3.33475 3.33941 3.34797 3.35270 3.44597 3.64097 3.65385 3.67543 3.69058 3.69811 3.71714 3.71909 3.74025 3.78586 3.78983 3.80245 3.80494 3.81844 3.82594 3.83876 3.86705 3.87407 3.87954 3.89082 3.89532 3.90499 3.91356 3.92426 3.93198 3.93855 3.94943 3.98157 4.07638 4.23846 4.25236 4.38804 4.65224 4.66812 4.97267 4.97865 4.98071 4.98884 4.99789 5.00324 5.03207 5.06820 5.08398 5.32443 5.36049 5.37720 5.39234 5.39966 5.43318 5.45736 5.49285 5.54336 5.62754 5.63335 5.64124 5.64926 5.65238 5.65655 5.71556 5.71839 5.80332 6.32042 6.33552 6.38160 6.41037 6.42664 6.48232 6.55367 6.64913 6.68645 14.56586 49.85954 49.87755 49.88007 49.89251 49.91167 49.92156 49.92924 49.93731 49.95793 66.82806 66.84197 66.84579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.972716 -0.412091 -0.321118 -0.471079 -0.846352 0.552672 0.508708 0.305782 0.355596 0.300609 -0.660923 0.372632 -0.726918 0.351798 0.279847 0.414015 -0.563356 0.249622 -0.606364 0.328916 -0.733515 0.400349 -0.635398 0.313672 0.353092 -0.760241 0.309318 0.422473 -0.687700 0.321160 0.312080 -0.00000 -3.7492 2.3900 -1.0412 4.5665 -69.8877 -66.2567 -94.9509 2.4924 4.9821 -2.6417 7.1441 10.7751 -17.9191 2.4924 4.9821 -2.6417 7.7773 23.0249 -13.4071 -79.8331 8.0095 -26.0550 5.5988 -6.7043 12.1156 10.4295 -1685.7469 -1095.6654 -778.4047 4.4854 68.4992 30.2914 29.6649 6.9973 -14.6147 -501.6994 -530.6525 -374.5003 -65.1767 17.2861 -37.2412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-228 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF76 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9962509 RMSD=2.758e-09 PG=C01 [X(B1F3H18O9)] 0 1.8263092695 0.5071722499 0.5928737168 0 1.256001297 1.493781165 1.4192751771 0 3.1601520164 0.308889078 0.8207343397 0 1.0969813621 -0.7182985731 0.7977133598 0 1.635263963 0.9486252206 -0.8268680859 0 0.644893589 1.0252845582 -1.1525159338 0 2.15595415 0.3904571135 -1.4920300496 0 -0.3621159096 -1.1389335747 1.8955062812 0 0.1232417681 -2.3278799917 -1.6939906018 0 -2.1406968208 -1.9284211761 -2.7138606408 0 2.7243983448 -0.6869260754 -2.495190168 0 2.1956667148 -1.4840750099 -2.2422369846 0 -0.7192332551 1.0451081189 -1.6656320263 0 -1.004540067 0.1531639507 -1.9378267305 0 3.6542491167 -0.9227274671 -2.4211447748 0 -1.4137304308 1.3475142096 -1.0304261569 0 1.0467896889 -2.4909818253 -1.4312930981 0 1.1027218204 -2.1444884077 -0.5285785652 0 -1.2531744704 -1.1097024884 2.2792874347 0 -1.3273956568 -0.2005992052 2.6202761689 0 -1.6150432251 -1.6209380084 -1.9686603906 0 -2.200167941 -1.6420461111 -1.1755177622 0 -2.6755244647 1.5061758026 0.1564610909 0 -3.0532004009 0.615209565 0.2363270356 0 -2.2961580778 1.7038973334 1.0296909703 0 -3.0309610134 -1.3682515043 0.3477670104 0 -3.7715524674 -1.9163495143 0.6253241254 0 -2.3795277283 -1.3575267582 1.1060944769 0 -1.1786186749 1.6991285146 2.5838311115 0 -1.2477664548 2.3106817144 3.3235152855 0 -0.2657760058 1.7669339956 2.2445255235 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8263,.5072,.5929;1.256,1.4938,1.4193;3.1602,.3089,.8207;1.097,-.7183,.7977;1.6353,.9486,-.8269;.6449,1.0253,-1.1525;2.156,.3905,-1.492;-.3621,-1.1389,1.8955;.1232,-2.3279,-1.694;-2.1407,-1.9284,-2.7139;2.7244,-.6869,-2.4952;2.1957,-1.4841,-2.2422;-.7192,1.0451,-1.6656;-1.0045,.1532,-1.9378;3.6542,-.9227,-2.4211;-1.4137,1.3475,-1.0304;1.0468,-2.491,-1.4313;1.1027,-2.1445,-.5286;-1.2532,-1.1097,2.2793;-1.3274,-.2006,2.6203;-1.615,-1.6209,-1.9687;-2.2002,-1.642,-1.1755;-2.6755,1.5062,.1565;-3.0532,.6152,.2363;-2.2962,1.7039,1.0297;-3.031,-1.3683,.3478;-3.7716,-1.9163,.6253;-2.3795,-1.3575,1.1061;-1.1786,1.6991,2.5838;-1.2478,2.3107,3.3235;-.2658,1.7669,2.2445; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF76 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 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 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 747 A 669 A 669 952 747 61 61 1095.3375583157 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0338313440 0.000000 1.407689 0.000000 1.367616 2.321209 0.000000 1.440714 2.303242 2.304847 0.000000 1.499015 2.342263 2.334339 2.389068 0.000000 2.170384 2.684595 3.276197 2.654781 1.045350 0.000000 2.114027 3.240824 2.522686 2.755665 1.012477 1.673792 0.000000 3.032445 3.126705 3.956981 1.873779 3.969729 3.871479 4.489445 0.000000 4.020909 5.057733 4.743334 3.122100 3.711280 3.436427 3.400304 3.812303 0.000000 5.709969 6.350735 6.752623 4.927282 5.108426 4.349907 5.033019 5.003289 2.514979 0.000000 3.430535 4.715370 3.489539 3.673239 2.577701 3.009781 1.578041 5.386009 3.178155 5.025761 0.000000 3.484156 4.812200 3.677872 3.321870 2.869730 3.144722 2.019470 4.876709 2.303807 4.384509 0.989439 0.000000 3.445288 3.690462 4.666226 3.532182 2.501298 1.457574 2.953880 4.192765 3.476725 3.458499 3.942931 3.902036 0.000000 3.813591 4.263500 4.997857 3.557951 2.972466 2.024337 3.200588 4.095933 2.736225 2.495211 3.862821 3.607567 0.975220 0.000000 3.803983 5.132244 3.502969 4.116122 3.181192 3.802682 2.198317 5.900119 3.869266 5.888845 0.962137 1.573080 4.854948 4.805773 0.000000 3.720099 3.626279 5.042414 3.730060 3.081707 2.087264 3.724471 3.981130 4.038703 3.754222 4.838243 4.744906 0.988566 1.554762 5.724728 0.000000 3.700518 4.903860 4.168597 2.848402 3.541543 3.550122 3.088143 3.857544 0.973937 3.481598 2.683443 1.729569 3.959506 3.384677 3.199699 4.576997 0.000000 2.968592 4.129726 3.474583 1.947588 3.152765 3.262877 2.909207 3.005508 1.533362 3.916875 2.936304 2.137124 3.845249 3.421365 3.403645 4.333413 0.968545 0.000000 3.865423 3.716680 4.859756 2.805618 4.714657 4.465211 5.300516 0.970633 4.377832 5.137073 6.228600 5.699021 4.526665 4.409161 6.797928 4.125275 4.578884 3.808562 0.000000 3.815384 3.314705 4.861688 3.076906 4.688376 4.430200 5.421636 1.528898 5.024198 5.665672 6.543817 6.140302 4.504515 4.583196 7.124197 3.966325 5.224732 4.427128 0.973782 0.000000 4.788864 5.424249 5.857256 3.977771 4.297772 3.574339 4.300385 4.090714 1.896535 0.962383 4.469940 3.822968 2.828799 1.876460 5.334574 3.119699 2.851507 3.119966 4.293876 4.812322 0.000000 4.894780 5.339613 6.043526 3.951980 4.641516 3.899943 4.817370 3.614242 2.477381 1.565901 5.187017 4.526169 3.107117 2.287667 6.028533 3.094674 3.365835 3.402949 3.621583 4.153017 0.985846 0.000000 4.631951 4.129376 5.994153 4.426205 4.456534 3.601368 5.225470 3.920809 5.094826 4.507909 6.403133 6.198698 2.712873 3.001478 7.253251 1.739540 5.688045 5.298280 3.656814 3.286475 3.926780 3.451294 0.000000 4.893711 4.554171 6.248289 4.395157 4.819051 3.971517 5.492998 3.615499 4.741064 4.000791 6.522070 6.172591 3.041326 3.022820 7.376807 2.197452 5.407338 5.047049 3.223213 3.054040 3.454073 2.795742 0.970999 0.000000 4.314823 3.579631 5.635693 4.175433 4.412859 3.724557 5.282566 3.545679 5.433890 5.218437 6.583829 6.406650 3.191467 3.588762 7.363068 2.269310 5.901589 5.365693 3.250485 2.663751 4.528638 4.008428 0.972390 1.545244 0.000000 5.212520 5.264732 6.431670 4.202951 5.340538 4.635922 5.777716 3.093674 3.877971 3.237271 6.455290 5.834310 3.901559 3.412481 7.249648 3.448222 4.588423 4.296261 2.637829 3.070805 2.726630 1.756581 2.902631 1.986714 3.231571 0.000000 6.100046 6.126634 7.282747 5.016739 6.288927 5.596331 6.703721 3.720483 4.551703 3.716180 7.310709 6.634567 4.830669 4.302207 8.087694 4.353578 5.270322 5.014189 3.119055 3.591314 3.386230 2.405727 3.624195 2.660101 3.930202 0.962250 0.000000 4.629208 4.630887 5.791927 3.548215 5.017293 4.463881 5.511469 2.177362 3.878907 3.869757 6.282437 5.670956 4.026376 3.665820 7.002637 3.579767 4.411656 3.926516 1.645135 2.176743 3.179299 2.306269 3.031536 2.258765 3.063512 0.999770 1.575169 0.000000 3.796612 2.706609 4.885305 3.769950 4.484870 4.211835 5.426292 3.032336 6.017591 6.492322 6.835441 6.693991 4.323970 4.781809 7.435087 3.638924 6.215359 5.446559 2.826276 1.905893 5.651415 5.132223 2.858336 3.193699 1.914228 4.223739 4.861146 3.601254 0.000000 4.489877 3.249971 5.449847 4.588272 5.233808 5.026854 6.201778 3.837112 6.969310 7.430829 7.656440 7.565382 5.174226 5.691727 8.214975 4.462291 7.136467 6.341290 3.576237 2.609103 6.603003 6.064027 3.565944 3.957897 2.594020 5.056620 5.614047 4.433237 0.962243 0.000000 2.948181 1.752557 3.986234 3.182256 3.703652 3.594336 4.660613 2.928338 5.694800 6.461932 6.117800 6.062903 4.001998 4.543357 6.661033 3.495572 5.776185 4.986193 3.041579 2.267027 5.572175 5.201895 3.199202 3.623405 2.366907 4.590570 5.336559 3.940333 0.976221 1.556980 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3243,-1.4294,-.1223;.3704,-2.3781,.2918;2.4698,-1.9882,-.6184;.7089,-.5865,-1.1155;1.669,-.5918,1.0721;.8884,-.0235,1.4727;2.4678,.0113,.9198;-1.0129,-.5737,-1.8546;.9863,2.5115,-.8454;-.7123,3.8786,.408;3.5002,1.1405,.5333;3.0027,1.6234,-.1725;-.1519,.8555,1.9918;-.2083,1.678,1.4709;4.3429,.8685,.157;-1.0699,.4889,1.9817;1.7403,2.0641,-1.2695;1.3946,1.1926,-1.5125;-1.9807,-.5259,-1.9117;-2.281,-1.2703,-1.3605;-.5631,2.9633,.1506;-1.41,2.6291,-.2276;-2.7092,.026,1.629;-2.9902,.6301,.9226;-2.7327,-.8617,1.2327;-2.803,1.6927,-.7456;-3.5298,2.0944,-1.2316;-2.5129,.8921,-1.2695;-2.3334,-2.4036,.1709;-2.7563,-3.2639,.2541;-1.3739,-2.5481,.2777; 0.5380180 0.4186829 0.3181168 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.85D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 730 730 730 730 730 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00355368251 -1013.04606041221 -0.042506729700 -1013.04627133290 -0.000210920693 -1013.04655640470 -0.000285071795 -1013.04657456779 -0.000018163090 -1013.04657588670 -0.000001318911 -1013.04657597923 -0.000000092525 -1013.04657599243 -0.000000013208 -1013.04657599253 -0.000000000098 -1013.04657599270 -0.000000000171 -1013.04657599 10 1.009732397496e+03 -4.592626012449e+03 1.474543311990e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3248S Fri Sep 30 01:25:12 2022 -24.65866 -24.65751 -24.64001 -19.16712 -19.16285 -19.16136 -19.15612 -19.14438 -19.13845 -19.13361 -19.13040 -19.12772 -6.86422 -1.20864 -1.16869 -1.16139 -1.06917 -1.05490 -1.05115 -1.04164 -1.03453 -1.02459 -1.02273 -1.01509 -1.00968 -0.60159 -0.58925 -0.57813 -0.57598 -0.56620 -0.55903 -0.55243 -0.54515 -0.54203 -0.53964 -0.52795 -0.51437 -0.49945 -0.46336 -0.45378 -0.44348 -0.43550 -0.43188 -0.42628 -0.41566 -0.41108 -0.40724 -0.40542 -0.39301 -0.39150 -0.38092 -0.37846 -0.37267 -0.35775 -0.35639 -0.35251 -0.34336 -0.33853 -0.33548 -0.32725 -0.32233 -0.02187 -0.00069 0.00813 0.02667 0.03643 0.04987 0.05579 0.07167 0.08411 0.08632 0.09374 0.09703 0.10837 0.11059 0.12022 0.12914 0.13273 0.13934 0.14818 0.15039 0.15470 0.15865 0.16636 0.16970 0.17741 0.18496 0.18692 0.19272 0.19685 0.20081 0.20295 0.21217 0.21729 0.21920 0.22265 0.22423 0.22738 0.23817 0.23905 0.24404 0.24518 0.25250 0.25728 0.26057 0.26121 0.26654 0.27498 0.27623 0.28256 0.28929 0.29499 0.30125 0.30244 0.31085 0.31593 0.31759 0.32876 0.33631 0.35070 0.36170 0.36499 0.37073 0.37470 0.38416 0.39745 0.40948 0.41567 0.41952 0.42740 0.43120 0.44406 0.45966 0.46621 0.47801 0.48602 0.48785 0.49850 0.50289 0.50839 0.51135 0.51995 0.52251 0.52922 0.53773 0.54323 0.54626 0.56089 0.56768 0.57248 0.57858 0.58933 0.59639 0.60594 0.61329 0.61836 0.62560 0.63449 0.64298 0.65257 0.65878 0.66761 0.67197 0.67863 0.69205 0.70247 0.71583 0.72368 0.72760 0.73925 0.74879 0.75325 0.76471 0.78293 0.79090 0.79874 0.81078 0.81523 0.82479 0.82744 0.82930 0.84093 0.85348 0.85519 0.86159 0.87412 0.87761 0.88824 0.89128 0.90477 0.91596 0.91841 0.92605 0.94025 0.94236 0.95061 0.95600 0.96072 0.97445 0.97848 0.98393 0.99236 0.99565 1.00150 1.00959 1.01901 1.02566 1.02697 1.02853 1.04392 1.04662 1.04867 1.05876 1.06571 1.07025 1.08460 1.08830 1.09701 1.10600 1.10638 1.10882 1.11417 1.12339 1.13043 1.14002 1.14763 1.15399 1.16528 1.17408 1.18241 1.19367 1.20173 1.20596 1.21402 1.22229 1.23149 1.23240 1.25705 1.26234 1.26530 1.26885 1.27410 1.28434 1.29406 1.29979 1.31106 1.31913 1.32584 1.33091 1.34269 1.35189 1.36172 1.36259 1.37773 1.38463 1.39090 1.39595 1.40590 1.40706 1.40967 1.41360 1.42415 1.43730 1.44815 1.45935 1.46207 1.46893 1.48047 1.48623 1.48975 1.49785 1.50371 1.51611 1.53085 1.54630 1.54769 1.55834 1.57886 1.58016 1.59167 1.60292 1.61158 1.62310 1.63643 1.64175 1.65875 1.66418 1.67791 1.67850 1.69835 1.71008 1.71738 1.74512 1.76362 1.78517 1.78857 1.80403 1.82075 1.83929 1.86014 1.87988 1.88640 1.92081 1.94076 1.95742 1.97385 1.99480 2.00770 2.03043 2.04566 2.05661 2.06786 2.08830 2.10495 2.12951 2.14449 2.16089 2.17200 2.18999 2.19856 2.22705 2.23791 2.26379 2.27372 2.28963 2.31873 2.33489 2.35814 2.48116 2.53109 2.61099 2.63573 2.64808 2.67444 2.70048 2.72141 2.72847 2.74831 2.75013 2.76782 2.77849 2.78850 2.80306 2.81314 2.82701 2.85107 2.85382 2.88238 2.90959 2.95730 2.97454 2.99294 3.01882 3.05878 3.10490 3.10983 3.13250 3.15452 3.16402 3.18627 3.20476 3.22455 3.22570 3.23671 3.25794 3.26736 3.29696 3.30608 3.31954 3.32468 3.34034 3.34478 3.34931 3.37047 3.37713 3.38098 3.39834 3.40557 3.41716 3.42038 3.43130 3.43606 3.44681 3.44957 3.45642 3.46126 3.46823 3.49054 3.49843 3.50774 3.51203 3.52236 3.52547 3.53910 3.56098 3.57883 3.58381 3.60519 3.63341 3.66193 3.70591 3.76676 3.77573 3.78850 3.83932 3.84115 3.87656 3.91235 3.94828 3.97921 4.00265 4.01066 4.02409 4.03057 4.06775 4.08758 4.08928 4.10558 4.12058 4.15028 4.17000 4.17483 4.18786 4.19734 4.20458 4.21744 4.24224 4.26743 4.28419 4.30972 4.32336 4.32697 4.34298 4.34728 4.36047 4.36287 4.39378 4.43183 4.60713 4.61787 4.62313 4.62939 4.65478 4.68261 4.68730 4.68864 4.69487 4.70157 4.71306 4.71763 4.74210 4.75066 4.76114 4.77931 4.79190 4.80105 4.81566 4.82700 4.83180 4.84470 4.84739 4.85920 4.86394 4.88379 4.92998 4.96536 4.97270 4.97942 4.99038 5.03286 5.05015 5.05944 5.06481 5.07193 5.08261 5.09212 5.10316 5.12187 5.13441 5.14981 5.15390 5.15704 5.16907 5.19349 5.19964 5.21129 5.22334 5.22928 5.24786 5.25988 5.26502 5.27349 5.27657 5.28453 5.29392 5.29873 5.31131 5.32253 5.32754 5.32982 5.33920 5.35079 5.36584 5.37184 5.38393 5.39290 5.41007 5.42512 5.42973 5.43904 5.45075 5.45548 5.46821 5.48032 5.48680 5.50207 5.50642 5.54073 5.54395 5.54614 5.55808 5.57139 5.58145 5.58514 5.59149 5.59845 5.60279 5.62088 5.62804 5.64477 5.65778 5.68279 5.70377 5.71453 5.72545 5.74677 5.75647 5.75876 5.77806 5.78199 5.79806 5.81583 5.83204 5.85674 5.87656 5.89124 5.93027 6.10261 6.39866 6.48418 6.48784 6.53395 6.53999 6.61667 6.64371 6.65277 6.65917 6.66667 6.68403 6.70820 6.73979 6.75672 6.79364 6.79632 6.86485 6.89910 6.90421 6.91892 6.94531 6.95101 6.96023 6.98169 6.98355 6.98968 7.00559 7.00951 7.01578 7.02772 7.03992 7.05659 7.06877 7.09254 7.10815 7.11990 7.14565 7.15883 7.18668 7.24048 7.33296 7.37746 7.43110 7.45306 7.48704 7.66888 8.02868 8.05651 14.33512 14.34448 14.35850 14.36995 14.37982 14.38171 14.38427 14.39091 14.39733 14.40662 14.41133 14.41592 14.42370 14.42534 14.43031 14.43868 14.44114 14.44968 14.45286 14.46335 14.46416 14.47232 14.48275 14.49108 14.49454 14.51099 14.60364 14.63702 14.65269 14.65776 14.66494 14.67010 14.67545 14.68981 14.69252 14.77572 14.94505 15.01536 15.03013 15.03209 15.04677 15.05558 15.07980 15.08276 15.08886 16.00951 19.34956 19.35285 19.36423 19.37337 19.37996 19.39113 19.43957 19.44596 19.45872 19.47672 19.52066 19.58786 19.60506 19.63056 19.66406 49.98564 50.00016 50.00664 50.01935 50.03993 50.05273 50.06469 50.08378 50.11712 66.99088 67.06360 67.09125 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.050707 -0.408148 -0.315953 -0.446697 -1.044265 0.678382 0.519138 0.315831 0.363563 0.256909 -0.676862 0.434745 -0.782951 0.355574 0.228004 0.421087 -0.660668 0.295547 -0.638002 0.312345 -0.698859 0.434490 -0.615588 0.296509 0.322232 -0.760338 0.264880 0.492694 -0.642614 0.276165 0.372142 -0.00000 -3.6225 2.4493 -0.8555 4.4557 -69.3854 -66.1680 -93.4522 2.6895 4.9173 -2.5293 6.9498 10.1672 -17.1171 2.6895 4.9173 -2.5293 7.4980 23.2261 -12.1890 -76.9566 8.3530 -24.4373 5.1244 -6.2142 11.9712 9.9341 -1684.4764 -1097.8963 -766.4350 6.0202 68.4054 30.8962 28.6460 6.0403 -13.7214 -499.4436 -521.8344 -372.7404 -63.0902 16.4011 -35.0651 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-228 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF76 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.046576 RMSD=2.692e-09 Dipole=-1.6147394,-0.6791358,0.0667608 Quadrupole=2.443117,-4.3088953,1.8657784,4.9500158,-4.2131675,9.3559749 PG=C01[X(B1F3H18O9)] 0 1.8263092695 0.5071722499 0.5928737168 0 1.256001297 1.493781165 1.4192751771 0 3.1601520164 0.308889078 0.8207343397 0 1.0969813621 -0.7182985731 0.7977133598 0 1.635263963 0.9486252206 -0.8268680859 0 0.644893589 1.0252845582 -1.1525159338 0 2.15595415 0.3904571135 -1.4920300496 0 -0.3621159096 -1.1389335747 1.8955062812 0 0.1232417681 -2.3278799917 -1.6939906018 0 -2.1406968208 -1.9284211761 -2.7138606408 0 2.7243983448 -0.6869260754 -2.495190168 0 2.1956667148 -1.4840750099 -2.2422369846 0 -0.7192332551 1.0451081189 -1.6656320263 0 -1.004540067 0.1531639507 -1.9378267305 0 3.6542491167 -0.9227274671 -2.4211447748 0 -1.4137304308 1.3475142096 -1.0304261569 0 1.0467896889 -2.4909818253 -1.4312930981 0 1.1027218204 -2.1444884077 -0.5285785652 0 -1.2531744704 -1.1097024884 2.2792874347 0 -1.3273956568 -0.2005992052 2.6202761689 0 -1.6150432251 -1.6209380084 -1.9686603906 0 -2.200167941 -1.6420461111 -1.1755177622 0 -2.6755244647 1.5061758026 0.1564610909 0 -3.0532004009 0.615209565 0.2363270356 0 -2.2961580778 1.7038973334 1.0296909703 0 -3.0309610134 -1.3682515043 0.3477670104 0 -3.7715524674 -1.9163495143 0.6253241254 0 -2.3795277283 -1.3575267582 1.1060944769 0 -1.1786186749 1.6991285146 2.5838311115 0 -1.2477664548 2.3106817144 3.3235152855 0 -0.2657760058 1.7669339956 2.2445255235