Gaussian 16 GINC-CIBELES2-217 LAMSABHI Optimization 9Agua-BF3 CONF19 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:-.0393,-.3257,-1.2371;-.8399,-.6668,-2.3173;1.1944,-.9801,-1.3013;.1961,1.0564,-1.2306;-.7482,-.762,.003;-1.714,-.3056,.1557;-.2492,-.7446,.8997;-1.1218,2.7211,-.2835;2.8927,.568,.9061;1.5051,-3.6553,.4204;.3497,-.6416,2.2806;.3363,.3109,2.4882;-2.8763,.3994,.3314;-3.3505,.3726,-.5265;1.2937,-.8857,2.2505;-2.5693,1.3284,.4662;2.6345,1.466,.6406;2.2463,1.3687,-.2346;-1.6063,2.7722,.545;-.9186,2.6271,1.2181;2.2497,-3.169,.0587;1.8705,-2.6073,-.6322;-3.6756,.164,-2.2801;-2.8519,-.2732,-2.5267;-3.6895,.9778,-2.7872;2.9892,-1.2037,1.7012;3.7134,-1.4529,2.278;2.818,-1.9719,1.103;.6023,2.1275,2.2143;.8841,2.7247,2.9097;1.387,1.9826,1.6241; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212037/Gau-5167.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212037/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF19/ #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 CONF19 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 3 5 5 6 7 8 9 9 10 11 11 12 13 13 14 15 16 17 17 19 20 21 21 23 23 26 26 29 29 2 3 4 5 22 6 7 13 11 19 17 26 21 12 15 29 14 16 23 26 19 18 31 20 29 22 28 24 25 27 28 30 31 1.3871 1.398 1.4021 1.4936 1.8849 1.079 1.0263 1.3708 1.5087 0.9611 0.9713 1.9443 0.9601 0.9749 0.9755 1.8563 0.9806 0.9877 1.7956 1.8105 1.7373 0.9624 1.6704 0.9732 1.8855 0.9677 1.6872 0.9645 0.9589 0.9588 0.9885 0.959 0.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 13 11 13 9 9 18 8 8 16 10 10 22 3 14 14 24 9 9 9 15 15 27 12 12 12 20 20 30 1 1 1 1 1 1 3 5 5 5 11 11 11 12 13 13 13 14 15 16 17 17 17 19 19 19 21 21 21 22 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 22 6 7 7 12 15 15 29 14 16 16 23 26 19 18 31 31 16 20 20 22 28 28 21 24 25 25 15 27 28 27 28 28 20 30 31 30 31 31 111.007 110.059 107.5076 108.2693 108.6765 111.3293 134.7801 114.7582 119.3238 107.7188 104.8441 109.8084 105.3294 157.3168 106.4918 103.7492 107.1787 160.9301 163.6558 163.7817 105.2149 108.8737 105.3897 101.3116 103.4173 107.4049 105.0164 112.7965 99.3304 153.5077 98.4975 114.8625 105.1832 85.2656 121.3573 116.876 124.7831 99.0858 107.031 102.8064 122.989 93.3356 117.0753 111.2393 106.8481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 17 19 21 17 5 5 17 19 21 17 6 7 9 20 28 31 6 7 9 20 28 31 13 11 26 29 26 29 13 11 26 29 26 29 8 8 1 1 1 1 8 8 1 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.0671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.6514 174.8972 167.8754 171.0847 173.5907 180.3511 174.2367 193.835 175.7352 174.9189 172.3926 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 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 18 18 18 31 31 31 7 15 7 12 11 11 11 6 16 6 14 13 13 11 11 11 13 13 9 9 9 18 18 18 8 8 8 16 16 16 10 28 10 10 10 22 22 22 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 17 17 17 17 17 17 11 11 11 11 12 12 12 13 13 13 13 14 14 15 15 15 16 16 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 23 3 3 3 5 5 5 5 5 5 22 11 11 11 11 13 13 13 13 26 26 26 26 26 26 12 12 15 15 29 29 29 14 14 16 16 23 23 26 26 26 19 19 29 29 29 29 29 29 29 29 29 29 29 29 22 22 26 26 26 26 26 26 24 22 22 22 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 15 27 28 15 27 28 29 29 26 26 20 30 31 23 23 19 19 24 25 9 27 28 8 20 12 20 30 12 20 30 12 30 31 12 30 31 3 3 9 15 27 9 15 27 25 -91.614 147.4768 26.4181 -60.3544 169.5952 179.4193 49.3689 60.2606 -69.7898 -81.6881 74.2478 -38.8264 -57.1898 -170.264 47.1096 -64.8996 -179.5529 68.4379 -87.8024 146.5544 7.4454 21.4837 -104.1595 116.7315 -48.3504 67.5088 23.3558 -89.0448 82.8069 -142.4402 -29.8607 -16.9301 93.6164 12.3369 -100.0922 11.6231 -99.5444 48.9237 174.2498 -67.5718 43.2973 -64.804 -21.5242 -124.2481 102.9649 89.3755 -13.3484 -146.1355 -97.4936 122.4019 -0.3099 6.0079 -134.0966 103.1916 98.1351 -18.6478 -120.4248 -34.1668 95.9274 -11.4135 74.8445 -155.0613 -118.7528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1092.2318107463 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= 1.62D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 41 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00058 0.00117 0.00280 0.00347 0.00475 0.00527 0.00572 0.00610 0.00913 0.01187 0.01270 0.01365 0.01571 0.01776 0.01966 0.02240 0.02501 0.02591 0.02733 0.03007 0.03237 0.03496 0.03584 0.03779 0.04183 0.04521 0.04699 0.05016 0.05095 0.05223 0.05375 0.05460 0.05713 0.06108 0.06390 0.06596 0.06693 0.06838 0.07262 0.07489 0.08237 0.08376 0.08651 0.08793 0.09404 0.09916 0.10119 0.10361 0.10860 0.11450 0.11574 0.12735 0.13444 0.14222 0.15217 0.15813 0.16236 0.17497 0.18842 0.19705 0.20630 0.22400 0.28689 0.33767 0.35745 0.40221 0.42127 0.44224 0.46255 0.47075 0.47185 0.48716 0.50136 0.50271 0.51109 0.52067 0.52201 0.53083 0.54748 0.55145 0.55459 0.55535 0.55682 0.55736 0.57237 1.74388 -1.17690679e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.63274 2.65123 2.68746 2.82029 3.38963 2.00726 1.92930 2.69145 2.91919 1.82749 1.84106 3.60834 1.81761 1.84560 1.84478 3.52947 1.85079 1.86276 3.42702 3.49803 3.35382 1.83086 3.19945 1.84204 3.59411 1.83733 3.23059 1.83323 1.81641 1.81804 1.86813 1.81782 1.87895 1.95315 1.91735 1.88665 1.89216 1.89284 1.92164 2.60923 1.99297 2.02616 1.89684 1.90769 1.96740 1.83663 2.75967 1.87974 1.78811 1.86423 2.73481 2.86951 2.77133 1.83974 1.91424 1.83975 1.75440 1.80571 1.98915 1.85625 2.16107 1.79945 2.77411 1.76642 2.26911 1.86388 1.46231 2.08012 1.99745 2.20912 1.81887 1.86763 1.72417 2.23151 1.61476 2.08998 1.84504 1.87638 3.03680 3.08993 3.04585 2.83920 2.92710 2.90622 3.15140 3.08198 3.40765 3.05046 3.12591 3.02975 -2.03358 2.13228 0.04602 -0.92958 3.12558 -3.05054 1.00461 1.16496 -1.06307 -1.29523 1.34932 -0.68721 -0.90094 -2.93747 0.80901 -1.13704 3.06141 1.11536 -1.34520 2.73816 0.40481 0.55942 -1.64040 2.30944 -0.98237 1.13476 0.64691 -1.43076 1.40561 -2.44954 -0.45014 -0.21410 1.69604 0.21617 -1.75743 -0.10285 -2.25706 0.63653 2.76582 -1.34779 0.58438 -1.33508 -0.53129 -2.23794 1.73265 1.39597 -0.31069 -2.62328 -1.47170 2.26508 0.16340 0.31596 -2.23045 1.95106 2.31771 0.02094 -2.55610 -1.04961 1.34493 -0.51285 0.99364 -2.89501 -2.41047 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00000 -0.00012 0.00015 -0.00007 -0.00003 -0.00000 0.00005 -0.00003 0.00002 -0.00001 0.00009 0.00001 0.00001 -0.00001 0.00006 -0.00002 0.00004 0.00011 0.00022 -0.00023 0.00001 -0.00003 -0.00000 0.00030 0.00001 0.00051 -0.00000 0.00001 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00003 -0.00004 0.00008 -0.00007 -0.00002 0.00015 -0.00010 -0.00009 0.00005 0.00008 0.00023 -0.00004 0.00003 -0.00015 -0.00003 0.00003 0.00031 -0.00003 -0.00018 -0.00002 0.00013 0.00000 -0.00007 -0.00000 0.00006 -0.00007 -0.00067 0.00010 0.00016 0.00001 -0.00047 0.00001 -0.00020 -0.00018 0.00012 0.00025 0.00004 -0.00001 -0.00044 0.00054 -0.00014 0.00007 -0.00008 -0.00006 0.00005 -0.00000 -0.00003 -0.00005 -0.00002 0.00009 0.00019 0.00000 0.00003 -0.00010 -0.00004 0.00005 -0.00111 -0.00121 -0.00119 0.00039 0.00050 0.00042 0.00053 0.00038 0.00050 0.00244 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0.00054 0.00085 0.00015 0.00002 0.00033 0.00020 2.63280 2.65127 2.68738 2.82034 3.38953 2.00719 1.92929 2.69162 2.91917 1.82751 1.84106 3.60836 1.81761 1.84561 1.84477 3.52955 1.85075 1.86281 3.42729 3.49825 3.35353 1.83087 3.19937 1.84205 3.59439 1.83735 3.23074 1.83321 1.81641 1.81805 1.86813 1.81783 1.87899 1.95314 1.91733 1.88665 1.89217 1.89282 1.92168 2.60933 1.99281 2.02610 1.89694 1.90772 1.96749 1.83654 2.75981 1.87965 1.78815 1.86428 2.73509 2.86958 2.77112 1.83971 1.91435 1.83969 1.75439 1.80571 1.98924 1.85615 2.16041 1.79941 2.77445 1.76645 2.26889 1.86397 1.46213 2.07996 1.99750 2.20934 1.81900 1.86760 1.72359 2.23222 1.61463 2.09010 1.84488 1.87629 3.03674 3.08997 3.04562 2.83938 2.92725 2.90617 3.15157 3.08192 3.40771 3.05036 3.12581 3.02988 -2.03507 2.13081 0.04451 -0.92910 3.12613 -3.05005 1.00519 1.16543 -1.06252 -1.29288 1.34933 -0.68718 -0.90075 -2.93725 0.80888 -1.13721 3.06110 1.11500 -1.34509 2.73816 0.40496 0.55944 -1.64049 2.30949 -0.98350 1.13371 0.64543 -1.43227 1.40643 -2.44852 -0.44907 -0.21404 1.69612 0.21656 -1.75697 -0.10322 -2.25742 0.63822 2.76724 -1.34610 0.58370 -1.33578 -0.53173 -2.23778 1.73295 1.39551 -0.31054 -2.62300 -1.47129 2.26498 0.16355 0.31640 -2.23052 1.95124 2.31580 0.01990 -2.55543 -1.04907 1.34577 -0.51271 0.99366 -2.89468 -2.41028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.001527 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.727208e-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 3 5 5 6 7 8 9 9 10 11 11 12 13 13 14 15 16 17 17 19 20 21 21 23 23 26 26 29 29 2 3 4 5 22 6 7 13 11 19 17 26 21 12 15 29 14 16 23 26 19 18 31 20 29 22 28 24 25 27 28 30 31 1.3932 1.403 1.4221 1.4924 1.7937 1.0622 1.0209 1.4243 1.5448 0.9671 0.9742 1.9095 0.9618 0.9766 0.9762 1.8677 0.9794 0.9857 1.8135 1.8511 1.7748 0.9689 1.6931 0.9748 1.9019 0.9723 1.7096 0.9701 0.9612 0.9621 0.9886 0.962 0.9943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 13 11 13 9 9 18 8 8 16 10 10 22 3 14 14 24 9 9 9 15 15 27 12 12 12 20 20 30 1 1 1 1 1 1 3 5 5 5 11 11 11 12 13 13 13 14 15 16 17 17 17 19 19 19 21 21 21 22 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 22 6 7 7 12 15 15 29 14 16 16 23 26 19 18 31 31 16 20 20 22 28 28 21 24 25 25 15 27 28 27 28 28 20 30 31 30 31 31 111.907 109.8563 108.0974 108.4129 108.4516 110.1018 149.498 114.189 116.0904 108.681 109.3026 112.7236 105.2311 158.1175 107.7009 102.4513 106.8125 156.6933 164.4111 158.7857 105.4091 109.678 105.41 100.5196 103.4597 113.9697 106.3551 123.8203 103.101 158.9448 101.2086 130.0106 106.7927 83.7839 119.182 114.4455 126.5732 104.2136 107.0073 98.7877 127.8563 92.5192 119.747 105.7132 107.5087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 17 19 21 17 5 5 17 19 21 6 7 9 20 28 31 6 7 9 20 28 13 11 26 29 26 29 13 11 26 29 26 8 8 1 1 1 1 8 8 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.9961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.0398 174.5142 162.6742 167.7106 166.5141 180.5617 176.5847 195.2441 174.7787 179.1015 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 18 18 18 31 31 31 7 15 7 12 11 11 11 6 16 6 14 13 13 11 11 11 13 13 9 9 9 18 18 18 8 8 8 16 16 16 10 28 10 10 10 22 22 22 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 17 17 17 17 17 17 11 11 11 11 12 12 12 13 13 13 13 14 14 15 15 15 16 16 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 3 3 3 5 5 5 5 5 5 22 11 11 11 11 13 13 13 13 26 26 26 26 26 26 12 12 15 15 29 29 29 14 14 16 16 23 23 26 26 26 19 19 29 29 29 29 29 29 29 29 29 29 29 29 22 22 26 26 26 26 26 26 22 22 22 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 15 27 28 15 27 28 29 29 26 26 20 30 31 23 23 19 19 24 25 9 27 28 8 20 12 20 30 12 20 30 12 30 31 12 30 31 3 3 9 15 27 9 15 27 -116.5155 122.1707 2.6367 -53.261 179.0823 -174.7833 57.56 66.7471 -60.9096 -74.2115 77.3101 -39.3743 -51.6203 -168.3048 46.3527 -65.1478 175.4056 63.9051 -77.0743 156.8848 23.1942 32.0527 -93.9882 132.3211 -56.2856 65.017 37.0652 -81.9766 80.5353 -140.3484 -25.7909 -12.2668 97.1761 12.3855 -100.693 -5.8928 -129.32 36.4702 158.4697 -77.2226 33.4824 -76.4945 -30.4406 -128.2247 99.2736 79.9831 -17.8011 -150.3027 -84.3221 129.7794 9.3623 18.1029 -127.7955 111.7873 132.7948 1.1999 -146.4539 -60.1382 77.0585 -29.3843 56.9315 -165.8718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0339334062 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:-.0393,-.3257,-1.2371;-.8399,-.6668,-2.3173;1.1944,-.9801,-1.3013;.1961,1.0564,-1.2306;-.7482,-.762,.003;-1.714,-.3056,.1557;-.2492,-.7446,.8997;-1.1218,2.7211,-.2835;2.8927,.568,.9061;1.5051,-3.6553,.4204;.3497,-.6416,2.2806;.3363,.3109,2.4882;-2.8764,.3994,.3314;-3.3505,.3727,-.5265;1.2937,-.8856,2.2505;-2.5693,1.3284,.4662;2.6345,1.466,.6406;2.2463,1.3687,-.2346;-1.6063,2.7722,.545;-.9186,2.6271,1.2181;2.2497,-3.1689,.0587;1.8705,-2.6073,-.6322;-3.6756,.164,-2.2801;-2.8519,-.2732,-2.5267;-3.6895,.9778,-2.7872;2.9892,-1.2037,1.7012;3.7134,-1.4529,2.278;2.818,-1.9719,1.103;.6023,2.1275,2.2143;.8841,2.7246,2.9097;1.387,1.9826,1.6241; 0.000000 1.387106 0.000000 1.397971 2.295360 0.000000 1.402059 2.285590 2.269134 0.000000 1.493626 2.324118 2.350006 2.391671 0.000000 2.178297 2.647729 3.322086 2.724970 1.078986 0.000000 2.187630 3.271739 2.642724 2.824907 1.026313 1.700464 0.000000 3.371063 3.961517 4.483218 2.324832 3.514719 3.115224 3.764599 0.000000 3.740172 5.084043 3.186483 3.474975 3.979995 4.748396 3.405058 4.708171 0.000000 4.027260 4.682428 3.196494 5.161346 3.690915 4.653210 3.432137 6.932106 4.471871 0.000000 3.553219 4.749347 3.695644 3.903181 2.531213 2.981015 1.508664 4.477421 3.133470 3.725240 0.000000 3.797970 5.043051 4.094301 3.795379 2.916011 3.166062 1.995005 3.951935 3.017304 4.622985 0.974879 0.000000 3.321891 3.507103 4.597777 3.508789 2.446533 1.370793 2.921187 2.974377 5.800019 5.970353 3.910272 3.870478 0.000000 3.457843 3.254336 4.804799 3.679912 2.887836 1.898355 3.591662 3.246729 6.408395 6.379453 4.753910 4.762826 0.980572 0.000000 3.775432 5.046259 3.554426 4.134489 3.039001 3.710808 2.055474 5.026347 2.545029 3.326355 0.975453 1.550708 4.766873 5.555446 0.000000 3.469662 3.836658 4.755925 3.255889 2.810805 1.870331 3.141339 2.144079 5.532191 6.437392 3.961499 3.683274 0.987672 1.584016 4.796703 0.000000 3.726304 5.036824 3.439222 3.100777 4.100342 4.720451 3.642723 4.066838 0.971302 5.248922 3.514421 3.166950 5.621620 6.194962 3.149516 5.208573 0.000000 3.016652 4.243322 2.785946 2.300582 3.682823 4.317309 3.461236 3.629739 1.536289 5.120477 3.736839 3.490069 5.244150 5.692192 3.487851 4.866485 0.962356 0.000000 3.902376 4.539500 5.033130 3.056995 3.677005 3.104226 3.786190 0.961144 5.022907 7.142052 4.300246 3.688916 2.699803 3.154062 4.969755 1.737305 4.438452 4.173684 0.000000 3.939554 4.832690 4.880928 3.115341 3.604270 3.218984 3.452135 1.518224 4.343096 6.780718 3.663506 2.924500 3.095410 3.747006 4.277724 2.230879 3.782321 3.702662 0.973197 0.000000 3.873331 4.631582 2.784660 4.871666 3.844996 4.890635 3.581821 6.795319 3.885421 0.960111 3.864470 4.655378 6.251676 6.651856 3.306249 6.604168 4.687112 4.547159 7.099463 6.706386 0.000000 3.036329 3.735189 1.884891 4.072459 3.265991 4.332105 3.210920 6.121080 3.673441 1.529628 3.828995 4.539451 5.701025 6.012526 3.406870 6.033977 4.335376 4.013550 6.512574 6.213011 0.967722 0.000000 3.814427 2.955110 5.097379 4.109465 3.826160 3.162555 4.761981 4.128730 7.311412 6.979898 6.136071 6.233228 2.741191 1.795646 6.805956 3.181458 7.074064 6.379924 4.366394 5.089660 7.189371 6.415220 0.000000 3.094591 2.060836 4.286470 3.569089 3.326270 2.914019 4.328572 4.121992 6.744797 6.253605 5.787567 5.971189 2.936291 2.160221 6.354715 3.406244 6.569432 5.825922 4.501251 5.115924 6.410613 5.598113 0.964547 0.000000 4.174386 3.323515 5.467476 4.186536 4.411701 3.769695 5.328697 3.987502 7.558644 7.664054 6.679768 6.669421 3.274338 2.364695 7.326802 3.458624 7.209774 6.473156 4.320029 5.141976 7.782555 6.957795 0.958922 1.527864 0.000000 4.310067 5.576624 3.505193 4.637330 4.128835 5.031388 3.367610 6.020263 1.944323 3.138993 2.760204 3.154592 6.233071 6.902134 1.810488 6.231724 2.894415 3.304017 6.185763 5.493550 2.665863 2.943857 7.882930 7.270478 8.337232 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1.548262 3.922635 4.643188 5.935000 6.263086 3.465407 6.185189 4.253673 3.891326 6.380365 6.231799 0.972275 0.000000 3.765395 2.798868 5.001641 4.196743 3.799361 3.150715 4.733233 4.135074 7.275949 7.590137 6.162535 6.299921 2.740514 1.813502 6.828424 3.187387 6.962496 6.147792 4.368645 5.182301 7.441348 6.544099 0.000000 3.007634 1.887688 4.163319 3.544710 3.322568 2.921748 4.309038 3.918680 6.643494 6.851612 5.803334 6.005095 2.956536 2.216718 6.363209 3.363765 6.372500 5.510495 4.343904 5.092269 6.662057 5.736495 0.970103 0.000000 4.425576 3.379904 5.652878 4.665205 4.641441 4.004140 5.563910 4.460497 7.861770 8.392117 6.972656 7.037653 3.485548 2.540501 7.623206 3.757281 7.463730 6.619339 4.717263 5.611159 8.195014 7.270771 0.961205 1.550423 0.000000 4.379041 5.718041 3.654744 4.462028 4.287684 5.168285 3.522604 5.639007 1.909452 3.329751 2.803682 3.177974 6.397026 7.070555 1.851077 6.318523 2.858418 3.256747 5.993473 5.408698 2.683657 2.989739 7.960226 7.326413 8.692634 0.000000 5.338409 6.672370 4.565571 5.376454 5.222304 6.082991 4.417254 6.478083 2.522497 3.783855 3.516193 3.820650 7.282382 7.988222 2.544467 7.182806 3.458965 4.008932 6.792316 6.136544 3.208599 3.711912 8.916585 8.288217 9.650818 0.962068 0.000000 4.163352 5.402135 3.200892 4.507261 4.169067 5.151608 3.552914 5.953284 2.487083 2.382879 3.175186 3.752962 6.485017 7.073773 2.302690 6.530752 3.418368 3.583134 6.389330 5.923521 1.709553 2.149746 7.796482 7.100691 8.546595 0.988569 1.568186 0.000000 4.488104 5.661334 5.025065 3.707811 4.104701 4.158593 3.443064 3.043657 3.094759 6.689117 2.797779 1.867718 4.523437 5.322549 3.101071 3.882930 2.666618 3.020614 2.844760 1.901921 6.112297 5.808197 6.685338 6.439791 7.231709 4.129880 4.670392 4.868996 0.000000 5.441023 6.609715 5.932717 4.602901 5.052052 5.071481 4.354381 3.789764 3.643042 7.440185 3.528996 2.572717 5.326317 6.137718 3.750301 4.635416 3.209980 3.729505 3.489030 2.521547 6.852085 6.625000 7.545193 7.342132 8.056437 4.642713 5.026883 5.479229 0.961951 0.000000 4.155815 5.395583 4.501151 3.275930 4.064574 4.323480 3.437195 3.072830 2.219579 6.230859 2.899578 2.154125 4.907123 5.623095 2.938562 4.305947 1.693075 2.162622 3.181116 2.372810 5.552801 5.252177 6.787166 6.408851 7.312830 3.557883 4.114319 4.290733 0.994300 1.577813 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:-.5604,-1.1112,-.4679;-1.7129,-1.8604,-.6945;.6031,-1.8771,-.6348;-.5107,-.0156,-1.3733;-.6003,-.613,.9384;-1.4911,-.0922,1.1905;.2005,-.0566,1.2405;-1.5405,1.7434,-1.1102;2.6455,.7786,-1.0871;2.9365,-3.1828,1.2186;1.3377,.8769,1.7114;1.1948,1.7705,1.3442;-2.6571,.6953,1.4114;-3.4233,.1989,1.0567;2.2137,.6008,1.3805;-2.512,1.4631,.8106;2.0191,1.3102,-1.6108;1.2716,.7214,-1.7932;-1.7867,2.4375,-.4834;-.9321,2.8406,-.244;2.9923,-2.6518,.4186;2.0899,-2.6009,.0602;-4.2792,-1.0988,.1228;-3.5342,-1.536,-.3187;-4.9849,-1.0299,-.5262;3.6073,-.0406,.3446;4.5422,.1574,.4555;3.5123,-1.0234,.3917;.9304,3.0904,.0494;1.3026,3.9771,.0257;1.3877,2.5551,-.6527; 0.5906292 0.3789636 0.2871555 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= 407 406 406 406 407 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= 1.55D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 1.23530139e+00 6.75080235e-01 8.58861488e-02 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 -0.001495699 -0.001792054 0.001039008 -0.007781110 -0.001035959 -0.005340654 0.007776216 -0.005895179 0.002636303 0.000325195 0.008626597 0.003726064 -0.000895517 -0.001084830 0.002460381 0.003579702 -0.001116787 -0.001234498 -0.000981939 0.000166415 -0.003819898 0.003073806 -0.000477043 -0.004074395 0.001365206 -0.003310152 0.000636973 -0.002208928 -0.002841623 0.000615881 -0.000729178 -0.001053505 0.000895997 0.000161710 0.002031812 0.001106362 -0.002490701 -0.000126273 0.001070707 -0.001348334 0.000584390 -0.000105500 0.002013601 0.000072928 0.000887121 -0.000979079 0.000797216 -0.000009990 -0.000265092 0.001557971 0.002005750 -0.002216494 -0.000855278 -0.004874519 -0.003442283 -0.000371451 0.001567913 0.002718808 0.000227905 0.002032758 0.002405208 0.000413301 0.001489991 -0.002142277 0.003190444 -0.003979539 -0.002253773 -0.000804011 0.003617282 0.005660472 -0.002279424 -0.001935524 -0.000857012 0.002791983 -0.002787809 -0.002002053 0.003797165 -0.000361588 0.002884467 -0.000725956 0.001854785 0.000979663 -0.001740051 -0.000764695 -0.003785750 -0.001607909 -0.000439113 0.000851313 0.002409705 0.002434248 0.002079854 0.000449653 -0.000349799 0.008626597 0.002642796 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99253481848 -1012.99253519336 -0.000000374889 -1012.99253519470 -0.000000001335 -1012.99253519776 -0.000000003059 -1012.99253519792 -0.000000000164 -1012.99253519796 -0.000000000042 -1012.99253520 6 1.009881545697e+03 -4.579969951112e+03 1.468030661659e+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) PT32023.800S Fri Sep 30 00:16:04 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 1.003479 -0.379386 -0.453018 -0.415608 -0.972265 0.572495 0.544765 0.243302 0.347753 0.258900 -0.672738 0.342411 -0.802091 0.428367 0.370100 0.411604 -0.565636 0.274655 -0.542244 0.346506 -0.535441 0.282960 -0.561229 0.297905 0.265681 -0.785914 0.315373 0.429758 -0.758168 0.303945 0.403781 -0.00000 -24.66250 -24.66126 -24.65790 -19.16808 -19.15970 -19.15548 -19.15131 -19.14295 -19.14048 -19.13530 -19.13394 -19.12618 -6.88074 -1.21850 -1.17649 -1.17298 -1.07053 -1.05482 -1.04481 -1.03890 -1.03587 -1.02810 -1.02339 -1.01895 -1.01063 -0.60794 -0.59085 -0.58052 -0.56982 -0.56691 -0.56433 -0.55315 -0.55065 -0.54636 -0.54122 -0.53105 -0.51683 -0.50958 -0.46185 -0.45124 -0.43940 -0.43886 -0.43483 -0.42208 -0.42013 -0.41316 -0.40936 -0.40547 -0.40166 -0.38904 -0.38698 -0.38512 -0.37437 -0.35846 -0.34874 -0.34783 -0.34182 -0.34001 -0.33205 -0.33046 -0.31994 -0.01930 -0.00003 0.00922 0.02695 0.03611 0.04991 0.05897 0.07449 0.08301 0.08777 0.10128 0.10889 0.11120 0.12116 0.12172 0.12928 0.13327 0.13768 0.14760 0.15501 0.15660 0.15932 0.16458 0.16845 0.17849 0.18032 0.18665 0.18857 0.19250 0.20304 0.21029 0.21327 0.21573 0.21690 0.23002 0.23091 0.23322 0.23468 0.24199 0.24771 0.25090 0.25284 0.26067 0.26368 0.27028 0.27433 0.27729 0.28249 0.28633 0.29410 0.30114 0.30684 0.31252 0.31732 0.32695 0.32965 0.33793 0.34457 0.34884 0.36160 0.37128 0.38427 0.40063 0.40584 0.41129 0.42840 0.42912 0.44971 0.46516 0.47834 0.48428 0.49258 0.50445 0.51279 0.51871 0.52471 0.53434 0.54746 0.54841 0.55387 0.56123 0.56856 0.57456 0.59204 0.59773 0.60410 0.60723 0.62445 0.63143 0.63418 0.65178 0.66479 0.67135 0.69036 0.70659 0.78848 0.91398 0.93147 0.93946 0.95287 0.96125 0.96265 0.97373 0.98283 0.98380 0.99126 0.99897 1.00310 1.00940 1.02108 1.02825 1.04124 1.04295 1.04953 1.05364 1.05678 1.06403 1.07822 1.08808 1.09731 1.10131 1.10699 1.11659 1.16233 1.18587 1.21097 1.22209 1.23648 1.25910 1.26758 1.27955 1.28274 1.29296 1.30333 1.31258 1.31571 1.32922 1.33600 1.34760 1.35651 1.36033 1.37368 1.38395 1.39828 1.40341 1.41273 1.41427 1.42566 1.43518 1.44597 1.45877 1.46285 1.46721 1.48883 1.49726 1.50122 1.52126 1.52625 1.54110 1.55117 1.56646 1.57407 1.58906 1.60258 1.60681 1.62073 1.64178 1.66701 1.67360 1.68183 1.68602 1.72114 1.73459 1.75107 1.76004 1.76359 1.77634 1.81056 1.82563 1.83678 1.87753 1.98548 1.99158 1.99935 2.01222 2.01983 2.03192 2.08349 2.11663 2.12470 2.15874 2.17911 2.20691 2.23000 2.24926 2.26233 2.26836 2.29260 2.31152 2.33056 2.33709 2.35015 2.37463 2.40463 2.41681 2.44335 2.44591 2.47675 2.49442 2.50589 2.59167 2.63534 2.64660 2.65887 2.67240 2.67555 2.69554 2.72357 2.75526 2.78179 2.81492 2.84802 2.89431 2.89511 3.04941 3.07534 3.09453 3.09851 3.10524 3.11340 3.11537 3.11897 3.13032 3.14538 3.15007 3.15897 3.16812 3.18320 3.19124 3.20820 3.24391 3.28412 3.28984 3.29386 3.30246 3.30844 3.31295 3.32757 3.33970 3.36321 3.45731 3.60445 3.65684 3.67234 3.69617 3.70189 3.70354 3.71279 3.73888 3.76870 3.79103 3.79718 3.80509 3.82421 3.82950 3.83650 3.87237 3.87746 3.88593 3.88658 3.89019 3.89528 3.90935 3.92240 3.92873 3.93924 3.94919 3.97060 4.07939 4.22781 4.24961 4.39538 4.64631 4.68709 4.95803 4.96201 4.98122 4.98527 5.00575 5.01826 5.02361 5.05653 5.10151 5.32938 5.35801 5.36410 5.37288 5.39593 5.41171 5.43947 5.45829 5.56771 5.61336 5.62687 5.63912 5.64527 5.64845 5.65820 5.65972 5.71111 5.80458 6.32064 6.35469 6.39170 6.41791 6.43559 6.45379 6.53296 6.63808 6.72336 14.56394 49.84984 49.86248 49.88367 49.89639 49.90000 49.91963 49.92522 49.95433 49.96788 66.82499 66.83975 66.84340 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 1.016802 -0.387333 -0.423435 -0.438065 -0.893472 0.548630 0.536739 0.240475 0.342625 0.274255 -0.658763 0.335236 -0.745214 0.406372 0.359683 0.382483 -0.568462 0.272898 -0.549941 0.348470 -0.590980 0.302586 -0.595008 0.292843 0.280627 -0.766535 0.308788 0.420745 -0.743648 0.309293 0.381308 -0.00000 1.32668342e+00 2.61212050e-01 1.82650310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3721 0.6639 0.4643 3.4680 -62.0951 -75.0480 -89.8173 4.8680 14.2451 -3.2653 13.5583 0.6055 -14.1638 4.8680 14.2451 -3.2653 22.7397 24.7112 -13.6868 43.4435 -9.7439 -11.0426 0.3037 -18.8027 22.1340 -18.1637 -1821.3523 -1181.9234 -583.9542 103.8269 279.1443 88.7221 -36.1729 43.2553 -9.5438 -685.7251 -534.7641 -324.4144 15.5585 59.0109 -30.3439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9925352 4.421E-9 1.654E-5 -4.5928196,1.5633317,3.0294879,-5.430561,13.7831248,-1.2991429 C01 [X(B1F3H18O9)] 1.045551 -0.2533475 0.8392377 -0.000055644 -0.000026359 0.000073208 -0.000005244 0.000007239 -0.000011737 0.000014783 -0.000012617 -0.000031126 0.000016551 0.000017124 -0.000014104 0.000013356 0.000010580 -0.000012930 0.000014115 -0.000016993 -0.000001880 0.000000436 -0.000002509 -0.000014700 0.000002612 0.000007823 0.000004292 -0.000001559 -0.000003927 -0.000004381 -0.000005348 0.000006425 0.000007228 -0.000005587 -0.000024700 0.000027811 -0.000002955 -0.000001215 -0.000031465 -0.000005416 0.000013688 -0.000019710 0.000005150 -0.000007302 0.000019724 0.000001554 0.000038576 -0.000006568 -0.000004457 0.000008037 0.000012526 -0.000006334 0.000002644 0.000002100 0.000001107 -0.000002942 0.000005611 -0.000004555 -0.000009302 -0.000018441 0.000003869 -0.000008476 -0.000000112 0.000012396 -0.000013937 -0.000000206 0.000005842 0.000026309 0.000025968 0.000017564 0.000007729 -0.000030113 -0.000008932 0.000000267 0.000010563 -0.000002325 -0.000011405 0.000009025 0.000006004 0.000006350 0.000013852 -0.000006262 -0.000004924 -0.000001052 -0.000007454 -0.000018764 -0.000024757 -0.000002173 0.000008245 0.000037460 0.000004183 0.000004975 -0.000012791 0.000004724 -0.000000639 -0.000013294 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:-.1638,-.4345,-1.1854;-1.0134,-.5906,-2.2785;.9634,-1.265,-1.2758;.2778,.915,-1.1056;-.9221,-.7998,.047;-1.8437,-.284,.1599;-.4054,-.7422,.9257;-.8287,2.4424,-.2891;2.8308,.5303,.8965;2.1237,-3.9467,.1548;.3006,-.57,2.2889;.317,.3771,2.5266;-3.001,.5346,.2986;-3.4643,.544,-.5642;1.237,-.845,2.266;-2.6128,1.432,.4235;2.5237,1.4078,.6052;1.9953,1.2446,-.1903;-1.387,2.7151,.4519;-.7853,2.6711,1.2175;2.545,-3.1034,-.0361;1.9394,-2.6219,-.6251;-3.6788,.2609,-2.3426;-2.7931,-.0455,-2.593;-3.9702,.8625,-3.0334;2.99,-1.1633,1.7639;3.7351,-1.321,2.3518;2.9312,-1.9411,1.1566;.6697,2.2026,2.3493;.9616,2.8163,3.0301;1.4407,2.0395,1.743; Gaussian 16 GINC-CIBELES2-217 LAMSABHI Optimization 9Agua-BF3 CONF19 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:-.1638,-.4345,-1.1854;-1.0134,-.5906,-2.2785;.9634,-1.265,-1.2758;.2778,.915,-1.1056;-.9221,-.7998,.047;-1.8437,-.284,.1599;-.4054,-.7422,.9257;-.8287,2.4424,-.2891;2.8308,.5303,.8965;2.1237,-3.9467,.1548;.3006,-.57,2.2889;.317,.3771,2.5266;-3.001,.5346,.2986;-3.4643,.544,-.5642;1.237,-.845,2.266;-2.6128,1.432,.4235;2.5237,1.4078,.6052;1.9953,1.2446,-.1903;-1.387,2.7151,.4519;-.7853,2.6711,1.2175;2.545,-3.1034,-.0361;1.9394,-2.6219,-.6251;-3.6788,.2609,-2.3426;-2.7931,-.0455,-2.593;-3.9702,.8625,-3.0334;2.99,-1.1633,1.7639;3.7351,-1.321,2.3518;2.9312,-1.9411,1.1566;.6697,2.2026,2.3493;.9616,2.8163,3.0301;1.4407,2.0395,1.743; Optimization 9Agua-BF3 CONF19 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/CONF19/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 3 5 5 6 7 8 9 9 10 11 11 12 13 13 14 15 16 17 17 19 20 21 21 23 23 26 26 29 29 2 3 4 5 22 6 7 13 11 19 17 26 21 12 15 29 14 16 23 26 19 18 31 20 29 22 28 24 25 27 28 30 31 1.3932 1.403 1.4221 1.4924 1.7937 1.0622 1.0209 1.4243 1.5448 0.9671 0.9742 1.9095 0.9618 0.9766 0.9762 1.8677 0.9794 0.9857 1.8135 1.8511 1.7748 0.9689 1.6931 0.9748 1.9019 0.9723 1.7096 0.9701 0.9612 0.9621 0.9886 0.962 0.9943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 6 7 7 12 11 6 6 14 13 11 13 9 9 18 8 8 16 10 10 22 3 14 14 24 9 9 9 15 15 27 12 12 12 20 20 30 1 1 1 1 1 1 3 5 5 5 11 11 11 12 13 13 13 14 15 16 17 17 17 19 19 19 21 21 21 22 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 22 6 7 7 12 15 15 29 14 16 16 23 26 19 18 31 31 16 20 20 22 28 28 21 24 25 25 15 27 28 27 28 28 20 30 31 30 31 31 111.907 109.8563 108.0974 108.4129 108.4516 110.1018 149.498 114.189 116.0904 108.681 109.3026 112.7236 105.2311 158.1175 107.7009 102.4513 106.8125 156.6933 164.4111 158.7857 105.4091 109.678 105.41 100.5196 103.4597 113.9697 106.3551 123.8203 103.101 158.9448 101.2086 130.0106 106.7927 83.7839 119.182 114.4455 126.5732 104.2136 107.0073 98.7877 127.8563 92.5192 119.747 105.7132 107.5087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 17 19 21 17 5 5 17 19 21 17 6 7 9 20 28 31 6 7 9 20 28 31 13 11 26 29 26 29 13 11 26 29 26 29 8 8 1 1 1 1 8 8 1 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.9961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.0398 174.5142 162.6742 167.7106 166.5141 180.5617 176.5847 195.2441 174.7787 179.1015 173.5919 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 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 18 18 18 31 31 31 7 15 7 12 11 11 11 6 16 6 14 13 13 11 11 11 13 13 9 9 9 18 18 18 8 8 8 16 16 16 10 28 10 10 10 22 22 22 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 17 17 17 17 17 17 11 11 11 11 12 12 12 13 13 13 13 14 14 15 15 15 16 16 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 21 21 23 3 3 3 5 5 5 5 5 5 22 11 11 11 11 13 13 13 13 26 26 26 26 26 26 12 12 15 15 29 29 29 14 14 16 16 23 23 26 26 26 19 19 29 29 29 29 29 29 29 29 29 29 29 29 22 22 26 26 26 26 26 26 24 22 22 22 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 15 27 28 15 27 28 29 29 26 26 20 30 31 23 23 19 19 24 25 9 27 28 8 20 12 20 30 12 20 30 12 30 31 12 30 31 3 3 9 15 27 9 15 27 25 -116.5155 122.1707 2.6367 -53.261 179.0823 -174.7833 57.56 66.7471 -60.9096 -74.2115 77.3101 -39.3743 -51.6203 -168.3048 46.3527 -65.1478 175.4056 63.9051 -77.0743 156.8848 23.1942 32.0527 -93.9882 132.3211 -56.2856 65.017 37.0652 -81.9766 80.5353 -140.3484 -25.7909 -12.2668 97.1761 12.3855 -100.693 -5.8928 -129.32 36.4702 158.4697 -77.2226 33.4824 -76.4945 -30.4406 -128.2247 99.2736 79.9831 -17.8011 -150.3027 -84.3221 129.7794 9.3623 18.1029 -127.7955 111.7873 132.7948 1.1999 -146.4539 -60.1382 77.0585 -29.3843 56.9315 -165.8718 -138.1099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00023 0.00040 0.00059 0.00063 0.00084 0.00110 0.00205 0.00213 0.00241 0.00278 0.00369 0.00403 0.00564 0.00598 0.00619 0.00672 0.00774 0.00815 0.00886 0.00988 0.01015 0.01065 0.01141 0.01199 0.01255 0.01304 0.01353 0.01403 0.01443 0.01550 0.01631 0.01737 0.01777 0.01876 0.01935 0.01992 0.02215 0.02324 0.02395 0.02573 0.02777 0.03041 0.03131 0.03221 0.03768 0.04071 0.04269 0.04838 0.05335 0.05589 0.05812 0.06066 0.06205 0.06737 0.08228 0.08631 0.09832 0.10219 0.10852 0.11880 0.13646 0.18483 0.20262 0.24558 0.26586 0.26820 0.29121 0.33813 0.38854 0.40473 0.42549 0.43885 0.45809 0.46310 0.47342 0.48532 0.48964 0.49469 0.50310 0.50895 0.51962 0.54027 0.54039 0.54124 0.54376 0.67895 Angle between quadratic step and forces= 81.24 degrees. 1 2 3 0.00342195 0.00002787 0.00000000 0.00002617 0.00000909 0.00000909 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 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 2.63274 2.65123 2.68746 2.82029 3.38963 2.00726 1.92930 2.69145 2.91919 1.82749 1.84106 3.60834 1.81761 1.84560 1.84478 3.52947 1.85079 1.86276 3.42702 3.49803 3.35382 1.83086 3.19945 1.84204 3.59411 1.83733 3.23059 1.83323 1.81641 1.81804 1.86813 1.81782 1.87895 1.95315 1.91735 1.88665 1.89216 1.89284 1.92164 2.60923 1.99297 2.02616 1.89684 1.90769 1.96740 1.83663 2.75967 1.87974 1.78811 1.86423 2.73481 2.86951 2.77133 1.83974 1.91424 1.83975 1.75440 1.80571 1.98915 1.85625 2.16107 1.79945 2.77411 1.76642 2.26911 1.86388 1.46231 2.08012 1.99745 2.20912 1.81887 1.86763 1.72417 2.23151 1.61476 2.08998 1.84504 1.87638 3.03680 3.08993 3.04585 2.83920 2.92710 2.90622 3.15140 3.08198 3.40765 3.05046 3.12591 3.02975 -2.03358 2.13228 0.04602 -0.92958 3.12558 -3.05054 1.00461 1.16496 -1.06307 -1.29523 1.34932 -0.68721 -0.90094 -2.93747 0.80901 -1.13704 3.06141 1.11536 -1.34520 2.73816 0.40481 0.55942 -1.64040 2.30944 -0.98237 1.13476 0.64691 -1.43076 1.40561 -2.44954 -0.45014 -0.21410 1.69604 0.21617 -1.75743 -0.10285 -2.25706 0.63653 2.76582 -1.34779 0.58438 -1.33508 -0.53129 -2.23794 1.73265 1.39597 -0.31069 -2.62328 -1.47170 2.26508 0.16340 0.31596 -2.23045 1.95106 2.31771 0.02094 -2.55610 -1.04961 1.34493 -0.51285 0.99364 -2.89501 -2.41047 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 0.00015 -0.00014 -0.00217 0.00006 -0.00009 -0.00004 0.00048 -0.00002 -0.00001 -0.00031 0.00002 -0.00003 0.00002 0.00056 -0.00006 0.00003 0.00024 -0.00080 -0.00051 0.00002 0.00003 0.00003 -0.00056 0.00010 -0.00181 -0.00006 -0.00004 -0.00002 0.00020 -0.00002 0.00001 -0.00027 -0.00007 -0.00005 0.00008 0.00037 -0.00005 -0.00417 -0.00037 0.00028 -0.00055 0.00004 0.00050 -0.00025 0.00031 0.00071 0.00000 0.00002 0.00002 0.00066 -0.00001 -0.00004 0.00032 -0.00023 0.00132 0.00010 0.00000 -0.00034 -0.00239 0.00057 0.00665 -0.00094 0.00114 0.00020 -0.00069 0.00104 0.00050 0.00029 -0.00155 0.00012 -0.00207 0.00168 -0.00019 0.00056 -0.00036 0.00003 -0.00037 -0.00029 -0.00149 0.00030 -0.00012 -0.00029 0.00061 -0.00115 0.00000 0.00044 -0.00085 0.00002 -0.02015 -0.01994 -0.02014 0.00461 0.00551 0.00475 0.00565 0.00445 0.00536 0.02411 -0.00013 -0.00026 0.00087 0.00074 0.00108 0.00084 0.00051 0.00027 0.00038 0.00032 -0.00182 -0.00005 -0.00011 -0.00225 -0.00660 -0.00613 -0.00810 -0.00826 0.00549 0.00553 0.00608 -0.00263 -0.00231 -0.00095 -0.00174 0.00002 -0.00011 0.00926 0.01014 0.00888 -0.00074 -0.00157 -0.00211 0.00004 -0.00032 -0.00219 -0.00003 -0.00039 0.00029 -0.00016 -0.00035 0.00195 0.00150 0.00130 -0.01013 -0.00744 0.00515 0.00384 0.00268 0.00364 0.00233 0.00117 -0.00088 0.00002 0.00005 0.00015 -0.00013 -0.00217 0.00007 -0.00008 -0.00004 0.00049 -0.00002 -0.00001 -0.00031 0.00002 -0.00003 0.00003 0.00057 -0.00006 0.00003 0.00024 -0.00079 -0.00052 0.00002 0.00003 0.00002 -0.00057 0.00010 -0.00182 -0.00006 -0.00004 -0.00002 0.00019 -0.00002 0.00000 -0.00028 -0.00008 -0.00004 0.00010 0.00035 -0.00005 -0.00422 -0.00036 0.00027 -0.00056 0.00004 0.00050 -0.00026 0.00032 0.00071 0.00001 0.00001 0.00002 0.00064 -0.00001 -0.00004 0.00032 -0.00023 0.00132 0.00010 -0.00000 -0.00036 -0.00238 0.00056 0.00666 -0.00094 0.00114 0.00020 -0.00069 0.00103 0.00051 0.00030 -0.00156 0.00012 -0.00206 0.00168 -0.00020 0.00056 -0.00037 0.00004 -0.00036 -0.00031 -0.00147 0.00030 -0.00012 -0.00030 0.00060 -0.00116 -0.00000 0.00044 -0.00084 0.00002 -0.02014 -0.01994 -0.02013 0.00461 0.00552 0.00477 0.00567 0.00446 0.00537 0.02410 -0.00012 -0.00024 0.00087 0.00075 0.00108 0.00084 0.00052 0.00027 0.00038 0.00031 -0.00182 -0.00004 -0.00011 -0.00225 -0.00659 -0.00612 -0.00810 -0.00827 0.00549 0.00553 0.00609 -0.00263 -0.00231 -0.00095 -0.00174 0.00002 -0.00011 0.00926 0.01013 0.00888 -0.00074 -0.00157 -0.00211 0.00004 -0.00032 -0.00218 -0.00003 -0.00039 0.00029 -0.00016 -0.00035 0.00195 0.00150 0.00130 -0.01015 -0.00745 0.00514 0.00383 0.00268 0.00361 0.00231 0.00115 -0.00088 2.63276 2.65128 2.68762 2.82016 3.38745 2.00733 1.92922 2.69142 2.91968 1.82747 1.84105 3.60803 1.81763 1.84557 1.84480 3.53004 1.85074 1.86278 3.42726 3.49724 3.35330 1.83089 3.19947 1.84206 3.59354 1.83743 3.22877 1.83317 1.81638 1.81803 1.86832 1.81781 1.87896 1.95287 1.91728 1.88661 1.89227 1.89319 1.92159 2.60501 1.99262 2.02643 1.89628 1.90773 1.96790 1.83637 2.75999 1.88044 1.78812 1.86424 2.73483 2.87015 2.77132 1.83970 1.91456 1.83952 1.75572 1.80581 1.98914 1.85589 2.15869 1.80001 2.78078 1.76549 2.27025 1.86408 1.46162 2.08115 1.99796 2.20942 1.81731 1.86775 1.72211 2.23319 1.61457 2.09054 1.84468 1.87642 3.03645 3.08962 3.04437 2.83950 2.92698 2.90592 3.15200 3.08083 3.40765 3.05091 3.12507 3.02977 -2.05372 2.11234 0.02588 -0.92497 3.13109 -3.04578 1.01028 1.16942 -1.05771 -1.27114 1.34920 -0.68745 -0.90007 -2.93672 0.81009 -1.13621 3.06192 1.11563 -1.34482 2.73847 0.40299 0.55939 -1.64051 2.30719 -0.98896 1.12864 0.63881 -1.43903 1.41110 -2.44401 -0.44405 -0.21673 1.69373 0.21522 -1.75916 -0.10283 -2.25717 0.64578 2.77595 -1.33891 0.58364 -1.33665 -0.53340 -2.23791 1.73233 1.39378 -0.31072 -2.62367 -1.47141 2.26492 0.16305 0.31790 -2.22896 1.95236 2.30756 0.01349 -2.55096 -1.04578 1.34761 -0.50924 0.99595 -2.89386 -2.41136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.014930 0.003422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.451038e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1089.0988732237 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) -0.0336646654 0.000000 1.393186 0.000000 1.402969 2.316854 0.000000 1.422144 2.304217 2.291561 0.000000 1.492432 2.336681 2.349699 2.389304 0.000000 2.157481 2.594052 3.302014 2.745883 1.062195 0.000000 2.147063 3.264871 2.644470 2.709151 1.020942 1.692711 0.000000 3.085753 3.631855 4.234312 2.055198 3.260892 2.943624 3.434658 0.000000 3.772615 5.110228 3.380668 3.267160 4.071209 4.801749 3.477529 4.295767 0.000000 4.400483 5.198616 3.253381 5.350909 4.380805 5.399649 4.154430 7.052247 4.592795 0.000000 3.507800 4.752641 3.691729 3.705198 2.563891 3.035206 1.544770 4.122629 3.090545 4.390915 0.000000 3.829961 5.078847 4.191883 3.672011 3.011390 3.272141 2.082685 3.675070 2.999964 5.252142 0.976649 0.000000 3.345310 3.443519 4.629591 3.587031 2.483084 1.424256 2.959829 2.950236 5.862340 6.809192 4.010198 3.999699 0.000000 3.498064 3.198841 4.835544 3.799177 2.939736 1.958561 3.637430 3.259758 6.462335 7.204747 4.853383 4.886604 0.979397 0.000000 3.747363 5.077494 3.577032 3.922411 3.096344 3.773752 2.122350 4.647838 2.511388 3.855414 0.976215 1.551705 4.871777 5.660490 0.000000 3.474217 3.734932 4.790641 3.310737 2.825109 1.898834 3.138820 2.170646 5.537997 7.171981 3.996939 3.757568 0.985729 1.577770 4.837379 0.000000 3.717926 4.981976 3.621653 2.866004 4.130189 4.704779 3.647623 3.620609 0.974248 5.388293 3.418909 3.102188 5.601667 6.161963 3.080394 5.139772 0.000000 2.910528 4.096387 2.922516 1.973887 3.570257 4.146927 3.310016 3.069052 1.545781 5.204371 3.508717 3.309130 5.070053 5.516994 3.312784 4.652518 0.968852 0.000000 3.754625 4.303741 4.934595 2.904791 3.568581 3.047707 3.625121 0.967065 4.770832 7.536140 4.124891 3.560083 2.717208 3.172022 4.780227 1.774764 4.126279 3.743573 0.000000 3.975567 4.786705 4.976639 3.100164 3.665501 3.312308 3.446804 1.524537 4.214510 7.306649 3.582165 2.862001 3.212229 3.857006 4.189475 2.346398 3.594481 3.427551 0.974767 0.000000 3.972528 4.899397 2.723568 4.736158 4.163375 5.219963 3.899309 6.496219 3.762310 0.961836 4.106165 4.862595 6.641099 7.049301 3.480046 6.883557 4.556573 4.385307 7.039411 6.782818 0.000000 3.085817 3.947048 1.793714 3.937240 3.458323 4.516012 3.381748 5.781224 3.611962 1.548262 3.922635 4.643188 5.935000 6.263086 3.465407 6.185189 4.253673 3.891326 6.380365 6.231799 0.972275 0.000000 3.765395 2.798868 5.001641 4.196743 3.799361 3.150715 4.733233 4.135074 7.275949 7.590137 6.162535 6.299921 2.740514 1.813502 6.828424 3.187387 6.962496 6.147792 4.368645 5.182301 7.441348 6.544099 0.000000 3.007634 1.887688 4.163319 3.544710 3.322568 2.921748 4.309038 3.918680 6.643494 6.851612 5.803334 6.005095 2.956536 2.216718 6.363209 3.363765 6.372500 5.510495 4.343904 5.092269 6.662057 5.736495 0.970103 0.000000 4.425576 3.379904 5.652878 4.665205 4.641441 4.004140 5.563910 4.460497 7.861770 8.392117 6.972656 7.037653 3.485548 2.540501 7.623206 3.757281 7.463730 6.619339 4.717263 5.611159 8.195014 7.270771 0.961205 1.550423 0.000000 4.379041 5.718041 3.654744 4.462028 4.287684 5.168285 3.522604 5.639007 1.909452 3.329751 2.803682 3.177974 6.397026 7.070555 1.851077 6.318523 2.858418 3.256747 5.993473 5.408698 2.683657 2.989739 7.960226 7.326413 8.692634 0.000000 5.338409 6.672370 4.565571 5.376454 5.222304 6.082991 4.417254 6.478083 2.522497 3.783855 3.516193 3.820650 7.282382 7.988222 2.544467 7.182806 3.458965 4.008932 6.792316 6.136544 3.208599 3.711912 8.916585 8.288217 9.650818 0.962068 0.000000 4.163352 5.402135 3.200892 4.507261 4.169067 5.151608 3.552914 5.953284 2.487083 2.382879 3.175186 3.752962 6.485017 7.073773 2.302690 6.530752 3.418368 3.583134 6.389330 5.923521 1.709553 2.149746 7.796482 7.100691 8.546595 0.988569 1.568186 0.000000 4.488104 5.661334 5.025065 3.707811 4.104701 4.158593 3.443064 3.043657 3.094759 6.689117 2.797779 1.867718 4.523437 5.322549 3.101071 3.882930 2.666618 3.020614 2.844760 1.901921 6.112297 5.808197 6.685338 6.439791 7.231709 4.129880 4.670392 4.868996 0.000000 5.441023 6.609715 5.932717 4.602901 5.052052 5.071481 4.354381 3.789764 3.643042 7.440185 3.528996 2.572717 5.326317 6.137718 3.750301 4.635416 3.209980 3.729505 3.489030 2.521547 6.852085 6.625000 7.545193 7.342132 8.056437 4.642713 5.026883 5.479229 0.961951 0.000000 4.155815 5.395583 4.501151 3.275930 4.064574 4.323480 3.437195 3.072830 2.219579 6.230859 2.899578 2.154125 4.907123 5.623095 2.938562 4.305947 1.693075 2.162622 3.181116 2.372810 5.552801 5.252177 6.787166 6.408851 7.312830 3.557883 4.114319 4.290733 0.994300 1.577813 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:-.5604,-1.1112,-.4679;-1.7129,-1.8604,-.6945;.6031,-1.8771,-.6348;-.5107,-.0156,-1.3733;-.6003,-.613,.9384;-1.4911,-.0922,1.1905;.2005,-.0566,1.2405;-1.5405,1.7434,-1.1102;2.6455,.7786,-1.0871;2.9365,-3.1828,1.2186;1.3377,.8769,1.7114;1.1948,1.7705,1.3442;-2.6571,.6953,1.4114;-3.4233,.1989,1.0567;2.2137,.6008,1.3805;-2.512,1.4631,.8106;2.0191,1.3102,-1.6108;1.2716,.7214,-1.7932;-1.7867,2.4375,-.4834;-.9321,2.8406,-.244;2.9923,-2.6518,.4186;2.0899,-2.6009,.0602;-4.2792,-1.0988,.1228;-3.5342,-1.536,-.3187;-4.9849,-1.0299,-.5262;3.6073,-.0406,.3446;4.5422,.1574,.4555;3.5123,-1.0234,.3917;.9304,3.0904,.0494;1.3026,3.9771,.0257;1.3877,2.5551,-.6527; 0.5906292 0.3789636 0.2871555 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= 1.55D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99253519795 -1012.99253520 1 1.009881545380e+03 -4.579969952203e+03 1.468030663067e+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= 840000000 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 80.12% of shell-pairs survive, threshold= 0.20 IRatSp=80. 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 1.19D+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= 2.75D+00 2.53D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.37D-02 1.75D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 8.62D-05 1.08D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.31D-07 2.10D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.26D-10 8.35D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.06D-13 3.37D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.20D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.756 0.411 95.277 0.909 -0.018 80.639 116.291 0.736 111.296 1.688 0.413 100.685 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9736.800S Fri Sep 30 00:36:22 2022 -24.66250 -24.66126 -24.65790 -19.16808 -19.15970 -19.15548 -19.15131 -19.14295 -19.14048 -19.13530 -19.13394 -19.12618 -6.88074 -1.21850 -1.17649 -1.17298 -1.07053 -1.05482 -1.04481 -1.03890 -1.03587 -1.02810 -1.02339 -1.01895 -1.01063 -0.60794 -0.59085 -0.58052 -0.56982 -0.56691 -0.56433 -0.55315 -0.55065 -0.54636 -0.54122 -0.53105 -0.51683 -0.50958 -0.46185 -0.45124 -0.43940 -0.43886 -0.43483 -0.42208 -0.42013 -0.41316 -0.40936 -0.40547 -0.40166 -0.38904 -0.38698 -0.38512 -0.37437 -0.35846 -0.34874 -0.34783 -0.34182 -0.34001 -0.33205 -0.33046 -0.31994 -0.01930 -0.00003 0.00922 0.02695 0.03611 0.04991 0.05897 0.07449 0.08301 0.08777 0.10128 0.10889 0.11120 0.12116 0.12172 0.12928 0.13327 0.13768 0.14760 0.15501 0.15660 0.15932 0.16458 0.16845 0.17849 0.18032 0.18665 0.18857 0.19250 0.20304 0.21029 0.21327 0.21573 0.21690 0.23002 0.23091 0.23322 0.23468 0.24199 0.24771 0.25090 0.25284 0.26067 0.26368 0.27028 0.27433 0.27729 0.28249 0.28633 0.29410 0.30114 0.30684 0.31252 0.31732 0.32695 0.32965 0.33793 0.34457 0.34884 0.36160 0.37128 0.38427 0.40063 0.40584 0.41129 0.42840 0.42912 0.44971 0.46516 0.47834 0.48428 0.49258 0.50445 0.51279 0.51871 0.52471 0.53434 0.54746 0.54841 0.55387 0.56123 0.56856 0.57456 0.59204 0.59773 0.60410 0.60723 0.62445 0.63143 0.63418 0.65178 0.66479 0.67135 0.69036 0.70659 0.78848 0.91398 0.93147 0.93946 0.95287 0.96125 0.96265 0.97373 0.98283 0.98380 0.99126 0.99897 1.00310 1.00940 1.02108 1.02825 1.04124 1.04295 1.04953 1.05364 1.05678 1.06403 1.07822 1.08808 1.09731 1.10131 1.10699 1.11659 1.16233 1.18587 1.21097 1.22209 1.23648 1.25910 1.26758 1.27955 1.28274 1.29296 1.30333 1.31258 1.31571 1.32922 1.33600 1.34760 1.35651 1.36033 1.37368 1.38395 1.39828 1.40341 1.41273 1.41427 1.42566 1.43518 1.44597 1.45877 1.46285 1.46721 1.48883 1.49726 1.50122 1.52126 1.52625 1.54110 1.55117 1.56646 1.57407 1.58906 1.60258 1.60681 1.62073 1.64178 1.66701 1.67360 1.68183 1.68602 1.72114 1.73459 1.75107 1.76004 1.76359 1.77634 1.81056 1.82563 1.83678 1.87753 1.98548 1.99158 1.99935 2.01222 2.01983 2.03192 2.08349 2.11663 2.12470 2.15874 2.17911 2.20691 2.23000 2.24926 2.26233 2.26836 2.29260 2.31152 2.33056 2.33709 2.35015 2.37463 2.40463 2.41681 2.44335 2.44591 2.47675 2.49442 2.50589 2.59167 2.63534 2.64660 2.65887 2.67240 2.67555 2.69554 2.72357 2.75526 2.78179 2.81492 2.84802 2.89431 2.89511 3.04941 3.07534 3.09453 3.09851 3.10524 3.11340 3.11537 3.11897 3.13032 3.14538 3.15007 3.15897 3.16812 3.18320 3.19124 3.20820 3.24391 3.28412 3.28984 3.29386 3.30246 3.30844 3.31295 3.32757 3.33970 3.36321 3.45731 3.60445 3.65684 3.67234 3.69617 3.70189 3.70354 3.71279 3.73888 3.76870 3.79103 3.79718 3.80509 3.82421 3.82950 3.83650 3.87237 3.87746 3.88593 3.88658 3.89019 3.89528 3.90935 3.92240 3.92873 3.93924 3.94919 3.97060 4.07939 4.22781 4.24961 4.39538 4.64631 4.68709 4.95803 4.96201 4.98122 4.98527 5.00575 5.01826 5.02361 5.05653 5.10151 5.32938 5.35801 5.36410 5.37288 5.39593 5.41171 5.43947 5.45829 5.56771 5.61336 5.62687 5.63912 5.64527 5.64845 5.65820 5.65972 5.71111 5.80458 6.32064 6.35469 6.39170 6.41791 6.43559 6.45379 6.53296 6.63808 6.72336 14.56394 49.84984 49.86248 49.88367 49.89639 49.90000 49.91963 49.92522 49.95433 49.96788 66.82499 66.83975 66.84340 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 1.016802 -0.387333 -0.423435 -0.438065 -0.893472 0.548630 0.536739 0.240475 0.342625 0.274255 -0.658763 0.335236 -0.745214 0.406372 0.359683 0.382483 -0.568462 0.272898 -0.549941 0.348470 -0.590980 0.302586 -0.595008 0.292843 0.280627 -0.766535 0.308788 0.420745 -0.743648 0.309293 0.381308 -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 1.016802 -0.387333 -0.423435 -0.438065 0.191897 0.036156 0.043640 0.047061 0.039004 -0.014139 -0.021538 -0.037002 -0.053047 0.00000 1.32668327e+00 2.61211774e-01 1.82650231e-01 1.03755526e+02 4.11141813e-01 9.52768959e+01 9.09347473e-01 -1.80230896e-02 8.06387926e+01 -6.1844 -4.0628 0.0004 0.0008 0.0009 1.0328 18.7658 26.2380 36.0992 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 18.7436 26.2115 36.0985 52.1557 65.0079 69.0312 76.5192 92.0767 101.7400 109.9942 120.1615 139.9700 145.3912 166.2363 183.6325 186.4738 191.5940 205.7765 212.3802 226.3016 231.3599 261.5040 276.8895 281.9196 287.7105 290.2917 314.7908 327.9395 356.8741 364.5606 370.3700 397.6345 401.7493 451.6111 470.5552 489.6460 498.4610 505.5126 517.3292 531.7731 537.6386 552.4025 613.6683 648.1542 656.0953 688.8184 730.6268 744.7825 749.1253 820.6675 826.6969 876.7817 902.9028 961.4438 1019.2852 1034.2148 1063.2182 1125.5915 1288.1073 1359.8405 1623.6870 1627.9884 1644.1265 1670.9442 1686.7104 1694.0553 1702.6596 1722.4151 1790.4051 2129.9591 2786.7162 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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 -1012.9925352 1.248E-9 1.655E-5 0.2413 0.2666366 -1012.7258986 -1012.7249544 -1012.8064226 -4.5928197,1.5633318,3.0294879,-5.4305622,13.7831246,-1.2991416 C01 [X(B1F3H18O9)] 1.0455509 -0.2533476 0.8392374 1.9793151 -0.1481448 0.0817832 -0.0073922 1.8069382 0.0789716 0.0660312 0.1111977 1.9225213 -0.8658722 0.0329427 -0.35824 -0.0014797 -0.4541574 -0.0550136 -0.3873494 -0.06028 -0.9092547 -0.9865867 0.4528898 -0.0262248 0.4290436 -0.8163816 0.009285 -0.0094541 -0.0158579 -0.5063525 -0.6699767 -0.1522155 -0.0684544 -0.1666246 -1.0202401 -0.0983408 -0.0380671 -0.0697424 -0.541678 -1.3115586 0.2757729 -0.0540316 0.2264434 -0.683987 0.0612918 -0.029232 0.0084311 -1.2016961 1.2939457 -0.5453147 -0.0231073 -0.5977924 0.6157315 0.0181633 -0.0695959 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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:-.1638,-.4345,-1.1854;-1.0134,-.5906,-2.2785;.9634,-1.265,-1.2758;.2778,.915,-1.1056;-.9221,-.7998,.047;-1.8437,-.284,.1599;-.4054,-.7422,.9257;-.8287,2.4424,-.2891;2.8308,.5303,.8965;2.1237,-3.9467,.1548;.3006,-.57,2.2889;.317,.3771,2.5266;-3.001,.5346,.2986;-3.4643,.544,-.5642;1.237,-.845,2.266;-2.6128,1.432,.4235;2.5237,1.4078,.6052;1.9953,1.2446,-.1903;-1.387,2.7151,.4519;-.7853,2.6711,1.2175;2.545,-3.1034,-.0361;1.9394,-2.6219,-.6251;-3.6788,.2609,-2.3426;-2.7931,-.0455,-2.593;-3.9702,.8625,-3.0334;2.99,-1.1633,1.7639;3.7351,-1.321,2.3518;2.9312,-1.9411,1.1566;.6697,2.2026,2.3493;.9616,2.8163,3.0301;1.4407,2.0395,1.743; 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 CONF19 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 1089.0988732237 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) -0.0336646654 0.000000 1.393186 0.000000 1.402969 2.316854 0.000000 1.422144 2.304217 2.291561 0.000000 1.492432 2.336681 2.349699 2.389304 0.000000 2.157481 2.594052 3.302014 2.745883 1.062195 0.000000 2.147063 3.264871 2.644470 2.709151 1.020942 1.692711 0.000000 3.085753 3.631855 4.234312 2.055198 3.260892 2.943624 3.434658 0.000000 3.772615 5.110228 3.380668 3.267160 4.071209 4.801749 3.477529 4.295767 0.000000 4.400483 5.198616 3.253381 5.350909 4.380805 5.399649 4.154430 7.052247 4.592795 0.000000 3.507800 4.752641 3.691729 3.705198 2.563891 3.035206 1.544770 4.122629 3.090545 4.390915 0.000000 3.829961 5.078847 4.191883 3.672011 3.011390 3.272141 2.082685 3.675070 2.999964 5.252142 0.976649 0.000000 3.345310 3.443519 4.629591 3.587031 2.483084 1.424256 2.959829 2.950236 5.862340 6.809192 4.010198 3.999699 0.000000 3.498064 3.198841 4.835544 3.799177 2.939736 1.958561 3.637430 3.259758 6.462335 7.204747 4.853383 4.886604 0.979397 0.000000 3.747363 5.077494 3.577032 3.922411 3.096344 3.773752 2.122350 4.647838 2.511388 3.855414 0.976215 1.551705 4.871777 5.660490 0.000000 3.474217 3.734932 4.790641 3.310737 2.825109 1.898834 3.138820 2.170646 5.537997 7.171981 3.996939 3.757568 0.985729 1.577770 4.837379 0.000000 3.717926 4.981976 3.621653 2.866004 4.130189 4.704779 3.647623 3.620609 0.974248 5.388293 3.418909 3.102188 5.601667 6.161963 3.080394 5.139772 0.000000 2.910528 4.096387 2.922516 1.973887 3.570257 4.146927 3.310016 3.069052 1.545781 5.204371 3.508717 3.309130 5.070053 5.516994 3.312784 4.652518 0.968852 0.000000 3.754625 4.303741 4.934595 2.904791 3.568581 3.047707 3.625121 0.967065 4.770832 7.536140 4.124891 3.560083 2.717208 3.172022 4.780227 1.774764 4.126279 3.743573 0.000000 3.975567 4.786705 4.976639 3.100164 3.665501 3.312308 3.446804 1.524537 4.214510 7.306649 3.582165 2.862001 3.212229 3.857006 4.189475 2.346398 3.594481 3.427551 0.974767 0.000000 3.972528 4.899397 2.723568 4.736158 4.163375 5.219963 3.899309 6.496219 3.762310 0.961836 4.106165 4.862595 6.641099 7.049301 3.480046 6.883557 4.556573 4.385307 7.039411 6.782818 0.000000 3.085817 3.947048 1.793714 3.937240 3.458323 4.516012 3.381748 5.781224 3.611962 1.548262 3.922635 4.643188 5.935000 6.263086 3.465407 6.185189 4.253673 3.891326 6.380365 6.231799 0.972275 0.000000 3.765395 2.798868 5.001641 4.196743 3.799361 3.150715 4.733233 4.135074 7.275949 7.590137 6.162535 6.299921 2.740514 1.813502 6.828424 3.187387 6.962496 6.147792 4.368645 5.182301 7.441348 6.544099 0.000000 3.007634 1.887688 4.163319 3.544710 3.322568 2.921748 4.309038 3.918680 6.643494 6.851612 5.803334 6.005095 2.956536 2.216718 6.363209 3.363765 6.372500 5.510495 4.343904 5.092269 6.662057 5.736495 0.970103 0.000000 4.425576 3.379904 5.652878 4.665205 4.641441 4.004140 5.563910 4.460497 7.861770 8.392117 6.972656 7.037653 3.485548 2.540501 7.623206 3.757281 7.463730 6.619339 4.717263 5.611159 8.195014 7.270771 0.961205 1.550423 0.000000 4.379041 5.718041 3.654744 4.462028 4.287684 5.168285 3.522604 5.639007 1.909452 3.329751 2.803682 3.177974 6.397026 7.070555 1.851077 6.318523 2.858418 3.256747 5.993473 5.408698 2.683657 2.989739 7.960226 7.326413 8.692634 0.000000 5.338409 6.672370 4.565571 5.376454 5.222304 6.082991 4.417254 6.478083 2.522497 3.783855 3.516193 3.820650 7.282382 7.988222 2.544467 7.182806 3.458965 4.008932 6.792316 6.136544 3.208599 3.711912 8.916585 8.288217 9.650818 0.962068 0.000000 4.163352 5.402135 3.200892 4.507261 4.169067 5.151608 3.552914 5.953284 2.487083 2.382879 3.175186 3.752962 6.485017 7.073773 2.302690 6.530752 3.418368 3.583134 6.389330 5.923521 1.709553 2.149746 7.796482 7.100691 8.546595 0.988569 1.568186 0.000000 4.488104 5.661334 5.025065 3.707811 4.104701 4.158593 3.443064 3.043657 3.094759 6.689117 2.797779 1.867718 4.523437 5.322549 3.101071 3.882930 2.666618 3.020614 2.844760 1.901921 6.112297 5.808197 6.685338 6.439791 7.231709 4.129880 4.670392 4.868996 0.000000 5.441023 6.609715 5.932717 4.602901 5.052052 5.071481 4.354381 3.789764 3.643042 7.440185 3.528996 2.572717 5.326317 6.137718 3.750301 4.635416 3.209980 3.729505 3.489030 2.521547 6.852085 6.625000 7.545193 7.342132 8.056437 4.642713 5.026883 5.479229 0.961951 0.000000 4.155815 5.395583 4.501151 3.275930 4.064574 4.323480 3.437195 3.072830 2.219579 6.230859 2.899578 2.154125 4.907123 5.623095 2.938562 4.305947 1.693075 2.162622 3.181116 2.372810 5.552801 5.252177 6.787166 6.408851 7.312830 3.557883 4.114319 4.290733 0.994300 1.577813 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:-.5604,-1.1112,-.4679;-1.7129,-1.8604,-.6945;.6031,-1.8771,-.6348;-.5107,-.0156,-1.3733;-.6003,-.613,.9384;-1.4911,-.0922,1.1905;.2005,-.0566,1.2405;-1.5405,1.7434,-1.1102;2.6455,.7786,-1.0871;2.9365,-3.1828,1.2186;1.3377,.8769,1.7114;1.1948,1.7705,1.3442;-2.6571,.6953,1.4114;-3.4233,.1989,1.0567;2.2137,.6008,1.3805;-2.512,1.4631,.8106;2.0191,1.3102,-1.6108;1.2716,.7214,-1.7932;-1.7867,2.4375,-.4834;-.9321,2.8406,-.244;2.9923,-2.6518,.4186;2.0899,-2.6009,.0602;-4.2792,-1.0988,.1228;-3.5342,-1.536,-.3187;-4.9849,-1.0299,-.5262;3.6073,-.0406,.3446;4.5422,.1574,.4555;3.5123,-1.0234,.3917;.9304,3.0904,.0494;1.3026,3.9771,.0257;1.3877,2.5551,-.6527; 0.5906292 0.3789636 0.2871555 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= 1.55D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99253519793 -1012.99253520 1 1.009881545710e+03 -4.579969952157e+03 1.468030662690e+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. PT90.400S Fri Sep 30 00:36:34 2022 -24.66250 -24.66126 -24.65790 -19.16808 -19.15970 -19.15548 -19.15131 -19.14295 -19.14048 -19.13530 -19.13394 -19.12618 -6.88074 -1.21850 -1.17649 -1.17298 -1.07053 -1.05482 -1.04481 -1.03890 -1.03587 -1.02810 -1.02339 -1.01895 -1.01063 -0.60794 -0.59085 -0.58052 -0.56982 -0.56691 -0.56433 -0.55315 -0.55065 -0.54636 -0.54122 -0.53105 -0.51683 -0.50958 -0.46185 -0.45124 -0.43940 -0.43886 -0.43483 -0.42208 -0.42013 -0.41316 -0.40936 -0.40547 -0.40166 -0.38904 -0.38698 -0.38512 -0.37437 -0.35846 -0.34874 -0.34783 -0.34182 -0.34001 -0.33205 -0.33046 -0.31994 -0.01930 -0.00003 0.00922 0.02695 0.03611 0.04991 0.05897 0.07449 0.08301 0.08777 0.10128 0.10889 0.11120 0.12116 0.12172 0.12928 0.13327 0.13768 0.14760 0.15501 0.15660 0.15932 0.16458 0.16845 0.17849 0.18032 0.18665 0.18857 0.19250 0.20304 0.21029 0.21327 0.21573 0.21690 0.23002 0.23091 0.23322 0.23468 0.24199 0.24771 0.25090 0.25284 0.26067 0.26368 0.27028 0.27433 0.27729 0.28249 0.28633 0.29410 0.30114 0.30684 0.31252 0.31732 0.32695 0.32965 0.33793 0.34457 0.34884 0.36160 0.37128 0.38427 0.40063 0.40584 0.41129 0.42840 0.42912 0.44971 0.46516 0.47834 0.48428 0.49258 0.50445 0.51279 0.51871 0.52471 0.53434 0.54746 0.54841 0.55387 0.56123 0.56856 0.57456 0.59204 0.59773 0.60410 0.60723 0.62445 0.63143 0.63418 0.65178 0.66479 0.67135 0.69036 0.70659 0.78848 0.91398 0.93147 0.93946 0.95287 0.96125 0.96265 0.97373 0.98283 0.98380 0.99126 0.99897 1.00310 1.00940 1.02108 1.02825 1.04124 1.04295 1.04953 1.05364 1.05678 1.06403 1.07822 1.08808 1.09731 1.10131 1.10699 1.11659 1.16233 1.18587 1.21097 1.22209 1.23648 1.25910 1.26758 1.27955 1.28274 1.29296 1.30333 1.31258 1.31571 1.32922 1.33600 1.34760 1.35651 1.36033 1.37368 1.38395 1.39828 1.40341 1.41273 1.41427 1.42566 1.43518 1.44597 1.45877 1.46285 1.46721 1.48883 1.49726 1.50122 1.52126 1.52625 1.54110 1.55117 1.56646 1.57407 1.58906 1.60258 1.60681 1.62073 1.64178 1.66701 1.67360 1.68183 1.68602 1.72114 1.73459 1.75107 1.76004 1.76359 1.77634 1.81056 1.82563 1.83678 1.87753 1.98548 1.99158 1.99935 2.01222 2.01983 2.03192 2.08349 2.11663 2.12470 2.15874 2.17911 2.20691 2.23000 2.24926 2.26233 2.26836 2.29260 2.31152 2.33056 2.33709 2.35015 2.37463 2.40463 2.41681 2.44335 2.44591 2.47675 2.49442 2.50589 2.59167 2.63534 2.64660 2.65887 2.67240 2.67555 2.69554 2.72357 2.75526 2.78179 2.81492 2.84802 2.89431 2.89511 3.04941 3.07534 3.09453 3.09851 3.10524 3.11340 3.11537 3.11897 3.13032 3.14538 3.15007 3.15897 3.16812 3.18320 3.19124 3.20820 3.24391 3.28412 3.28984 3.29386 3.30246 3.30844 3.31295 3.32757 3.33970 3.36321 3.45731 3.60445 3.65684 3.67234 3.69617 3.70189 3.70354 3.71279 3.73888 3.76870 3.79103 3.79718 3.80509 3.82421 3.82950 3.83650 3.87237 3.87746 3.88593 3.88658 3.89019 3.89528 3.90935 3.92240 3.92873 3.93924 3.94919 3.97060 4.07939 4.22781 4.24961 4.39538 4.64631 4.68709 4.95803 4.96201 4.98122 4.98527 5.00575 5.01826 5.02361 5.05653 5.10151 5.32938 5.35801 5.36410 5.37288 5.39593 5.41171 5.43947 5.45829 5.56771 5.61336 5.62687 5.63912 5.64527 5.64845 5.65820 5.65972 5.71111 5.80458 6.32064 6.35469 6.39170 6.41791 6.43559 6.45379 6.53296 6.63808 6.72336 14.56394 49.84984 49.86248 49.88367 49.89639 49.90000 49.91963 49.92522 49.95433 49.96788 66.82499 66.83975 66.84340 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 1.016802 -0.387333 -0.423435 -0.438065 -0.893473 0.548630 0.536739 0.240475 0.342625 0.274255 -0.658763 0.335236 -0.745214 0.406372 0.359683 0.382483 -0.568462 0.272898 -0.549941 0.348470 -0.590980 0.302586 -0.595008 0.292843 0.280627 -0.766535 0.308788 0.420745 -0.743648 0.309293 0.381308 -0.00000 3.3721 0.6639 0.4643 3.4680 -62.0951 -75.0480 -89.8173 4.8680 14.2451 -3.2653 13.5583 0.6055 -14.1638 4.8680 14.2451 -3.2653 22.7397 24.7112 -13.6868 43.4435 -9.7439 -11.0426 0.3037 -18.8027 22.1340 -18.1637 -1821.3522 -1181.9233 -583.9542 103.8269 279.1443 88.7221 -36.1729 43.2553 -9.5438 -685.7251 -534.7641 -324.4144 15.5585 59.0109 -30.3439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-217 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9925352 RMSD=1.347e-09 Dipole=1.0455511,-0.2533476,0.8392376 Quadrupole=-4.5928188,1.563331,3.0294878,-5.4305621,13.7831241,-1.2991425 PG=C01 [X(B1F3H18O9)] 0 -0.1637838362 -0.4344938894 -1.1854097387 0 -1.0133846316 -0.5905653756 -2.2784735323 0 0.9633716878 -1.264962506 -1.2757590345 0 0.2777780002 0.9150069713 -1.1056285916 0 -0.9220772812 -0.7997811054 0.0470311244 0 -1.8437335378 -0.28396 0.1598905987 0 -0.4054062714 -0.742236592 0.9257015269 0 -0.8286965872 2.4423914785 -0.2891426663 0 2.8307908163 0.5303121664 0.8964870737 0 2.1236976667 -3.9467004204 0.1547710441 0 0.3005757277 -0.5700219825 2.2888762712 0 0.3169944649 0.377120957 2.5265620063 0 -3.0009788069 0.534606058 0.2985942636 0 -3.4642752542 0.5439526193 -0.564242102 0 1.2369938719 -0.844961583 2.2659764869 0 -2.6127934796 1.4320302346 0.4235098834 0 2.5237088377 1.407813149 0.6051942246 0 1.9952505589 1.2446306734 -0.1902785808 0 -1.3869891901 2.715146198 0.4518891275 0 -0.7852817237 2.67111974 1.2175133573 0 2.5449573924 -3.1033545428 -0.036112324 0 1.9394049096 -2.6219271922 -0.6250545204 0 -3.6788171497 0.2609117903 -2.3426262788 0 -2.7930757345 -0.045468211 -2.5930134438 0 -3.9701674506 0.8624528418 -3.0334073711 0 2.9900145529 -1.1632785643 1.7639004313 0 3.7350574441 -1.321015297 2.3517815696 0 2.9311517672 -1.9410939017 1.1566050516 0 0.6697041377 2.2026423694 2.3492590503 0 0.9616493395 2.8163378662 3.030064808 0 1.4407321121 2.0395043991 1.743013198 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:-.1638,-.4345,-1.1854;-1.0134,-.5906,-2.2785;.9634,-1.265,-1.2758;.2778,.915,-1.1056;-.9221,-.7998,.047;-1.8437,-.284,.1599;-.4054,-.7422,.9257;-.8287,2.4424,-.2891;2.8308,.5303,.8965;2.1237,-3.9467,.1548;.3006,-.57,2.2889;.317,.3771,2.5266;-3.001,.5346,.2986;-3.4643,.544,-.5642;1.237,-.845,2.266;-2.6128,1.432,.4235;2.5237,1.4078,.6052;1.9953,1.2446,-.1903;-1.387,2.7151,.4519;-.7853,2.6711,1.2175;2.545,-3.1034,-.0361;1.9394,-2.6219,-.6251;-3.6788,.2609,-2.3426;-2.7931,-.0455,-2.593;-3.9702,.8625,-3.0334;2.99,-1.1633,1.7639;3.7351,-1.321,2.3518;2.9312,-1.9411,1.1566;.6697,2.2026,2.3493;.9616,2.8163,3.0301;1.4407,2.0395,1.743; 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 CONF19 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 1089.0988732237 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) -0.0336646654 0.000000 1.393186 0.000000 1.402969 2.316854 0.000000 1.422144 2.304217 2.291561 0.000000 1.492432 2.336681 2.349699 2.389304 0.000000 2.157481 2.594052 3.302014 2.745883 1.062195 0.000000 2.147063 3.264871 2.644470 2.709151 1.020942 1.692711 0.000000 3.085753 3.631855 4.234312 2.055198 3.260892 2.943624 3.434658 0.000000 3.772615 5.110228 3.380668 3.267160 4.071209 4.801749 3.477529 4.295767 0.000000 4.400483 5.198616 3.253381 5.350909 4.380805 5.399649 4.154430 7.052247 4.592795 0.000000 3.507800 4.752641 3.691729 3.705198 2.563891 3.035206 1.544770 4.122629 3.090545 4.390915 0.000000 3.829961 5.078847 4.191883 3.672011 3.011390 3.272141 2.082685 3.675070 2.999964 5.252142 0.976649 0.000000 3.345310 3.443519 4.629591 3.587031 2.483084 1.424256 2.959829 2.950236 5.862340 6.809192 4.010198 3.999699 0.000000 3.498064 3.198841 4.835544 3.799177 2.939736 1.958561 3.637430 3.259758 6.462335 7.204747 4.853383 4.886604 0.979397 0.000000 3.747363 5.077494 3.577032 3.922411 3.096344 3.773752 2.122350 4.647838 2.511388 3.855414 0.976215 1.551705 4.871777 5.660490 0.000000 3.474217 3.734932 4.790641 3.310737 2.825109 1.898834 3.138820 2.170646 5.537997 7.171981 3.996939 3.757568 0.985729 1.577770 4.837379 0.000000 3.717926 4.981976 3.621653 2.866004 4.130189 4.704779 3.647623 3.620609 0.974248 5.388293 3.418909 3.102188 5.601667 6.161963 3.080394 5.139772 0.000000 2.910528 4.096387 2.922516 1.973887 3.570257 4.146927 3.310016 3.069052 1.545781 5.204371 3.508717 3.309130 5.070053 5.516994 3.312784 4.652518 0.968852 0.000000 3.754625 4.303741 4.934595 2.904791 3.568581 3.047707 3.625121 0.967065 4.770832 7.536140 4.124891 3.560083 2.717208 3.172022 4.780227 1.774764 4.126279 3.743573 0.000000 3.975567 4.786705 4.976639 3.100164 3.665501 3.312308 3.446804 1.524537 4.214510 7.306649 3.582165 2.862001 3.212229 3.857006 4.189475 2.346398 3.594481 3.427551 0.974767 0.000000 3.972528 4.899397 2.723568 4.736158 4.163375 5.219963 3.899309 6.496219 3.762310 0.961836 4.106165 4.862595 6.641099 7.049301 3.480046 6.883557 4.556573 4.385307 7.039411 6.782818 0.000000 3.085817 3.947048 1.793714 3.937240 3.458323 4.516012 3.381748 5.781224 3.611962 1.548262 3.922635 4.643188 5.935000 6.263086 3.465407 6.185189 4.253673 3.891326 6.380365 6.231799 0.972275 0.000000 3.765395 2.798868 5.001641 4.196743 3.799361 3.150715 4.733233 4.135074 7.275949 7.590137 6.162535 6.299921 2.740514 1.813502 6.828424 3.187387 6.962496 6.147792 4.368645 5.182301 7.441348 6.544099 0.000000 3.007634 1.887688 4.163319 3.544710 3.322568 2.921748 4.309038 3.918680 6.643494 6.851612 5.803334 6.005095 2.956536 2.216718 6.363209 3.363765 6.372500 5.510495 4.343904 5.092269 6.662057 5.736495 0.970103 0.000000 4.425576 3.379904 5.652878 4.665205 4.641441 4.004140 5.563910 4.460497 7.861770 8.392117 6.972656 7.037653 3.485548 2.540501 7.623206 3.757281 7.463730 6.619339 4.717263 5.611159 8.195014 7.270771 0.961205 1.550423 0.000000 4.379041 5.718041 3.654744 4.462028 4.287684 5.168285 3.522604 5.639007 1.909452 3.329751 2.803682 3.177974 6.397026 7.070555 1.851077 6.318523 2.858418 3.256747 5.993473 5.408698 2.683657 2.989739 7.960226 7.326413 8.692634 0.000000 5.338409 6.672370 4.565571 5.376454 5.222304 6.082991 4.417254 6.478083 2.522497 3.783855 3.516193 3.820650 7.282382 7.988222 2.544467 7.182806 3.458965 4.008932 6.792316 6.136544 3.208599 3.711912 8.916585 8.288217 9.650818 0.962068 0.000000 4.163352 5.402135 3.200892 4.507261 4.169067 5.151608 3.552914 5.953284 2.487083 2.382879 3.175186 3.752962 6.485017 7.073773 2.302690 6.530752 3.418368 3.583134 6.389330 5.923521 1.709553 2.149746 7.796482 7.100691 8.546595 0.988569 1.568186 0.000000 4.488104 5.661334 5.025065 3.707811 4.104701 4.158593 3.443064 3.043657 3.094759 6.689117 2.797779 1.867718 4.523437 5.322549 3.101071 3.882930 2.666618 3.020614 2.844760 1.901921 6.112297 5.808197 6.685338 6.439791 7.231709 4.129880 4.670392 4.868996 0.000000 5.441023 6.609715 5.932717 4.602901 5.052052 5.071481 4.354381 3.789764 3.643042 7.440185 3.528996 2.572717 5.326317 6.137718 3.750301 4.635416 3.209980 3.729505 3.489030 2.521547 6.852085 6.625000 7.545193 7.342132 8.056437 4.642713 5.026883 5.479229 0.961951 0.000000 4.155815 5.395583 4.501151 3.275930 4.064574 4.323480 3.437195 3.072830 2.219579 6.230859 2.899578 2.154125 4.907123 5.623095 2.938562 4.305947 1.693075 2.162622 3.181116 2.372810 5.552801 5.252177 6.787166 6.408851 7.312830 3.557883 4.114319 4.290733 0.994300 1.577813 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:-.5604,-1.1112,-.4679;-1.7129,-1.8604,-.6945;.6031,-1.8771,-.6348;-.5107,-.0156,-1.3733;-.6003,-.613,.9384;-1.4911,-.0922,1.1905;.2005,-.0566,1.2405;-1.5405,1.7434,-1.1102;2.6455,.7786,-1.0871;2.9365,-3.1828,1.2186;1.3377,.8769,1.7114;1.1948,1.7705,1.3442;-2.6571,.6953,1.4114;-3.4233,.1989,1.0567;2.2137,.6008,1.3805;-2.512,1.4631,.8106;2.0191,1.3102,-1.6108;1.2716,.7214,-1.7932;-1.7867,2.4375,-.4834;-.9321,2.8406,-.244;2.9923,-2.6518,.4186;2.0899,-2.6009,.0602;-4.2792,-1.0988,.1228;-3.5342,-1.536,-.3187;-4.9849,-1.0299,-.5262;3.6073,-.0406,.3446;4.5422,.1574,.4555;3.5123,-1.0234,.3917;.9304,3.0904,.0494;1.3026,3.9771,.0257;1.3877,2.5551,-.6527; 0.5906292 0.3789636 0.2871555 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= 1.55D-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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99253519793 -1012.99253520 1 1.009881545710e+03 -4.579969952157e+03 1.468030662690e+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 7.5104 165.08 0.0133 0.000 61 62 0.64587 61 63 -0.24409 -1012.71653231 2 Singlet-A 7.6350 162.39 0.0405 0.000 60 62 0.68747 60 64 -0.10960 3 Singlet-A 7.8393 158.16 0.0358 0.000 58 63 0.11479 59 62 0.49089 59 63 -0.39222 59 64 0.15391 61 64 0.11040 4 Singlet-A 7.9013 156.92 0.0475 0.000 55 62 -0.20225 56 62 0.17259 57 62 0.26802 58 62 0.53397 59 63 0.12268 5 Singlet-A 7.9474 156.01 0.0512 0.000 55 62 0.48941 55 63 0.16510 55 64 0.10181 56 62 -0.32459 57 62 0.12051 58 62 0.24156 6 Singlet-A 7.9966 155.05 0.0015 0.000 56 62 0.11476 57 62 -0.35479 57 63 0.13576 59 62 0.26509 59 63 0.10678 59 64 -0.10087 61 62 0.20854 61 63 0.40708 7 Singlet-A 8.0570 153.88 0.0350 0.000 55 62 -0.18827 56 62 -0.26842 56 64 0.10894 57 62 0.23864 57 63 -0.14168 58 62 -0.13078 59 63 -0.12743 61 62 0.14217 61 63 0.45082 8 Singlet-A 8.0975 153.11 0.0358 0.000 54 62 -0.10746 55 62 0.29634 56 62 0.40105 56 64 -0.12115 57 62 0.18818 57 64 0.11068 58 63 0.15109 59 62 -0.21703 59 63 -0.11729 61 63 0.19112 9 Singlet-A 8.2049 151.11 0.0703 0.000 54 62 0.63455 54 63 0.16039 54 65 0.11062 55 65 -0.10869 10 Singlet-A 8.2575 150.15 0.0144 0.000 57 62 0.30916 58 62 -0.27838 59 62 0.34529 59 63 0.31678 61 64 -0.25886 11 Singlet-A 8.3234 148.96 0.0015 0.000 57 62 0.18517 58 62 -0.13460 59 63 0.13955 59 64 -0.10356 60 63 -0.11424 61 64 0.60938 61 65 0.10708 12 Singlet-A 8.3670 148.18 0.0136 0.000 60 63 0.61965 60 64 0.26877 60 65 0.11459 13 Singlet-A 8.4946 145.96 0.0069 0.000 57 62 -0.19874 57 63 -0.36136 57 64 0.11638 58 62 0.14589 58 63 0.39311 59 63 0.31187 14 Singlet-A 8.6143 143.93 0.0112 0.000 57 63 0.26487 58 63 0.20129 58 64 0.12540 60 63 -0.23586 60 64 0.50811 15 Singlet-A 8.6333 143.61 0.0084 0.000 56 62 0.10208 57 63 -0.34896 57 64 -0.10447 58 63 -0.33421 58 64 -0.24133 60 63 -0.13984 60 64 0.36558 16 Singlet-A 8.7186 142.21 0.0026 0.000 57 64 -0.19107 58 63 -0.14827 59 63 0.16768 59 64 0.59341 17 Singlet-A 8.7610 141.52 0.0080 0.000 55 62 0.15746 55 63 0.18142 55 64 0.12549 56 62 0.17410 56 63 0.37677 56 64 0.29862 56 65 0.11039 57 63 0.10582 57 64 -0.13779 58 63 0.22013 59 64 -0.14628 18 Singlet-A 8.8206 140.56 0.0014 0.000 53 62 0.12981 54 62 -0.11924 55 62 -0.19733 55 63 0.35457 55 64 0.28935 55 65 -0.13188 56 62 0.15541 56 63 -0.22358 56 64 -0.17695 56 65 0.12096 57 64 -0.11561 58 64 -0.16665 19 Singlet-A 8.8644 139.87 0.0067 0.000 53 62 -0.25818 55 63 0.24828 55 64 0.17862 57 63 -0.20998 57 64 0.21665 58 63 -0.10019 58 64 0.43886 20 Singlet-A 8.9380 138.72 0.0009 0.000 53 62 -0.11173 57 64 0.21947 58 64 -0.14665 59 64 0.11739 61 64 -0.10340 61 65 0.56235 61 66 -0.17948 PT6447S Fri Sep 30 00:50:00 2022 -24.66250 -24.66126 -24.65790 -19.16808 -19.15970 -19.15548 -19.15131 -19.14295 -19.14048 -19.13530 -19.13394 -19.12618 -6.88074 -1.21850 -1.17649 -1.17298 -1.07053 -1.05482 -1.04481 -1.03890 -1.03587 -1.02810 -1.02339 -1.01895 -1.01063 -0.60794 -0.59085 -0.58052 -0.56982 -0.56691 -0.56433 -0.55315 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2.72357 2.75526 2.78179 2.81492 2.84802 2.89431 2.89511 3.04941 3.07534 3.09453 3.09851 3.10524 3.11340 3.11537 3.11897 3.13032 3.14538 3.15007 3.15897 3.16812 3.18320 3.19124 3.20820 3.24391 3.28412 3.28984 3.29386 3.30246 3.30844 3.31295 3.32757 3.33970 3.36321 3.45731 3.60445 3.65684 3.67234 3.69617 3.70189 3.70354 3.71279 3.73888 3.76870 3.79103 3.79718 3.80509 3.82421 3.82950 3.83650 3.87237 3.87746 3.88593 3.88658 3.89019 3.89528 3.90935 3.92240 3.92873 3.93924 3.94919 3.97060 4.07939 4.22781 4.24961 4.39538 4.64631 4.68709 4.95803 4.96201 4.98122 4.98527 5.00575 5.01826 5.02361 5.05653 5.10151 5.32938 5.35801 5.36410 5.37288 5.39593 5.41171 5.43947 5.45829 5.56771 5.61336 5.62687 5.63912 5.64527 5.64845 5.65820 5.65972 5.71111 5.80458 6.32064 6.35469 6.39170 6.41791 6.43559 6.45379 6.53296 6.63808 6.72336 14.56394 49.84984 49.86248 49.88367 49.89639 49.90000 49.91963 49.92522 49.95433 49.96788 66.82499 66.83975 66.84340 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 1.016802 -0.387333 -0.423435 -0.438065 -0.893473 0.548630 0.536739 0.240475 0.342625 0.274255 -0.658763 0.335236 -0.745214 0.406372 0.359683 0.382483 -0.568462 0.272898 -0.549941 0.348470 -0.590980 0.302586 -0.595008 0.292843 0.280627 -0.766535 0.308788 0.420745 -0.743648 0.309293 0.381308 -0.00000 3.3721 0.6639 0.4643 3.4680 -62.0951 -75.0480 -89.8173 4.8680 14.2451 -3.2653 13.5583 0.6055 -14.1638 4.8680 14.2451 -3.2653 22.7397 24.7112 -13.6868 43.4435 -9.7439 -11.0426 0.3037 -18.8027 22.1340 -18.1637 -1821.3522 -1181.9233 -583.9542 103.8269 279.1443 88.7221 -36.1729 43.2553 -9.5438 -685.7251 -534.7641 -324.4144 15.5585 59.0109 -30.3439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-217 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9925352 RMSD=1.346e-09 PG=C01 [X(B1F3H18O9)] 0 -0.1637838362 -0.4344938894 -1.1854097387 0 -1.0133846316 -0.5905653756 -2.2784735323 0 0.9633716878 -1.264962506 -1.2757590345 0 0.2777780002 0.9150069713 -1.1056285916 0 -0.9220772812 -0.7997811054 0.0470311244 0 -1.8437335378 -0.28396 0.1598905987 0 -0.4054062714 -0.742236592 0.9257015269 0 -0.8286965872 2.4423914785 -0.2891426663 0 2.8307908163 0.5303121664 0.8964870737 0 2.1236976667 -3.9467004204 0.1547710441 0 0.3005757277 -0.5700219825 2.2888762712 0 0.3169944649 0.377120957 2.5265620063 0 -3.0009788069 0.534606058 0.2985942636 0 -3.4642752542 0.5439526193 -0.564242102 0 1.2369938719 -0.844961583 2.2659764869 0 -2.6127934796 1.4320302346 0.4235098834 0 2.5237088377 1.407813149 0.6051942246 0 1.9952505589 1.2446306734 -0.1902785808 0 -1.3869891901 2.715146198 0.4518891275 0 -0.7852817237 2.67111974 1.2175133573 0 2.5449573924 -3.1033545428 -0.036112324 0 1.9394049096 -2.6219271922 -0.6250545204 0 -3.6788171497 0.2609117903 -2.3426262788 0 -2.7930757345 -0.045468211 -2.5930134438 0 -3.9701674506 0.8624528418 -3.0334073711 0 2.9900145529 -1.1632785643 1.7639004313 0 3.7350574441 -1.321015297 2.3517815696 0 2.9311517672 -1.9410939017 1.1566050516 0 0.6697041377 2.2026423694 2.3492590503 0 0.9616493395 2.8163378662 3.030064808 0 1.4407321121 2.0395043991 1.743013198 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:-.1638,-.4345,-1.1854;-1.0134,-.5906,-2.2785;.9634,-1.265,-1.2758;.2778,.915,-1.1056;-.9221,-.7998,.047;-1.8437,-.284,.1599;-.4054,-.7422,.9257;-.8287,2.4424,-.2891;2.8308,.5303,.8965;2.1237,-3.9467,.1548;.3006,-.57,2.2889;.317,.3771,2.5266;-3.001,.5346,.2986;-3.4643,.544,-.5642;1.237,-.845,2.266;-2.6128,1.432,.4235;2.5237,1.4078,.6052;1.9953,1.2446,-.1903;-1.387,2.7151,.4519;-.7853,2.6711,1.2175;2.545,-3.1034,-.0361;1.9394,-2.6219,-.6251;-3.6788,.2609,-2.3426;-2.7931,-.0455,-2.593;-3.9702,.8625,-3.0334;2.99,-1.1633,1.7639;3.7351,-1.321,2.3518;2.9312,-1.9411,1.1566;.6697,2.2026,2.3493;.9616,2.8163,3.0301;1.4407,2.0395,1.743; 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 CONF19 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 1089.0988732237 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) -0.0336646654 0.000000 1.393186 0.000000 1.402969 2.316854 0.000000 1.422144 2.304217 2.291561 0.000000 1.492432 2.336681 2.349699 2.389304 0.000000 2.157481 2.594052 3.302014 2.745883 1.062195 0.000000 2.147063 3.264871 2.644470 2.709151 1.020942 1.692711 0.000000 3.085753 3.631855 4.234312 2.055198 3.260892 2.943624 3.434658 0.000000 3.772615 5.110228 3.380668 3.267160 4.071209 4.801749 3.477529 4.295767 0.000000 4.400483 5.198616 3.253381 5.350909 4.380805 5.399649 4.154430 7.052247 4.592795 0.000000 3.507800 4.752641 3.691729 3.705198 2.563891 3.035206 1.544770 4.122629 3.090545 4.390915 0.000000 3.829961 5.078847 4.191883 3.672011 3.011390 3.272141 2.082685 3.675070 2.999964 5.252142 0.976649 0.000000 3.345310 3.443519 4.629591 3.587031 2.483084 1.424256 2.959829 2.950236 5.862340 6.809192 4.010198 3.999699 0.000000 3.498064 3.198841 4.835544 3.799177 2.939736 1.958561 3.637430 3.259758 6.462335 7.204747 4.853383 4.886604 0.979397 0.000000 3.747363 5.077494 3.577032 3.922411 3.096344 3.773752 2.122350 4.647838 2.511388 3.855414 0.976215 1.551705 4.871777 5.660490 0.000000 3.474217 3.734932 4.790641 3.310737 2.825109 1.898834 3.138820 2.170646 5.537997 7.171981 3.996939 3.757568 0.985729 1.577770 4.837379 0.000000 3.717926 4.981976 3.621653 2.866004 4.130189 4.704779 3.647623 3.620609 0.974248 5.388293 3.418909 3.102188 5.601667 6.161963 3.080394 5.139772 0.000000 2.910528 4.096387 2.922516 1.973887 3.570257 4.146927 3.310016 3.069052 1.545781 5.204371 3.508717 3.309130 5.070053 5.516994 3.312784 4.652518 0.968852 0.000000 3.754625 4.303741 4.934595 2.904791 3.568581 3.047707 3.625121 0.967065 4.770832 7.536140 4.124891 3.560083 2.717208 3.172022 4.780227 1.774764 4.126279 3.743573 0.000000 3.975567 4.786705 4.976639 3.100164 3.665501 3.312308 3.446804 1.524537 4.214510 7.306649 3.582165 2.862001 3.212229 3.857006 4.189475 2.346398 3.594481 3.427551 0.974767 0.000000 3.972528 4.899397 2.723568 4.736158 4.163375 5.219963 3.899309 6.496219 3.762310 0.961836 4.106165 4.862595 6.641099 7.049301 3.480046 6.883557 4.556573 4.385307 7.039411 6.782818 0.000000 3.085817 3.947048 1.793714 3.937240 3.458323 4.516012 3.381748 5.781224 3.611962 1.548262 3.922635 4.643188 5.935000 6.263086 3.465407 6.185189 4.253673 3.891326 6.380365 6.231799 0.972275 0.000000 3.765395 2.798868 5.001641 4.196743 3.799361 3.150715 4.733233 4.135074 7.275949 7.590137 6.162535 6.299921 2.740514 1.813502 6.828424 3.187387 6.962496 6.147792 4.368645 5.182301 7.441348 6.544099 0.000000 3.007634 1.887688 4.163319 3.544710 3.322568 2.921748 4.309038 3.918680 6.643494 6.851612 5.803334 6.005095 2.956536 2.216718 6.363209 3.363765 6.372500 5.510495 4.343904 5.092269 6.662057 5.736495 0.970103 0.000000 4.425576 3.379904 5.652878 4.665205 4.641441 4.004140 5.563910 4.460497 7.861770 8.392117 6.972656 7.037653 3.485548 2.540501 7.623206 3.757281 7.463730 6.619339 4.717263 5.611159 8.195014 7.270771 0.961205 1.550423 0.000000 4.379041 5.718041 3.654744 4.462028 4.287684 5.168285 3.522604 5.639007 1.909452 3.329751 2.803682 3.177974 6.397026 7.070555 1.851077 6.318523 2.858418 3.256747 5.993473 5.408698 2.683657 2.989739 7.960226 7.326413 8.692634 0.000000 5.338409 6.672370 4.565571 5.376454 5.222304 6.082991 4.417254 6.478083 2.522497 3.783855 3.516193 3.820650 7.282382 7.988222 2.544467 7.182806 3.458965 4.008932 6.792316 6.136544 3.208599 3.711912 8.916585 8.288217 9.650818 0.962068 0.000000 4.163352 5.402135 3.200892 4.507261 4.169067 5.151608 3.552914 5.953284 2.487083 2.382879 3.175186 3.752962 6.485017 7.073773 2.302690 6.530752 3.418368 3.583134 6.389330 5.923521 1.709553 2.149746 7.796482 7.100691 8.546595 0.988569 1.568186 0.000000 4.488104 5.661334 5.025065 3.707811 4.104701 4.158593 3.443064 3.043657 3.094759 6.689117 2.797779 1.867718 4.523437 5.322549 3.101071 3.882930 2.666618 3.020614 2.844760 1.901921 6.112297 5.808197 6.685338 6.439791 7.231709 4.129880 4.670392 4.868996 0.000000 5.441023 6.609715 5.932717 4.602901 5.052052 5.071481 4.354381 3.789764 3.643042 7.440185 3.528996 2.572717 5.326317 6.137718 3.750301 4.635416 3.209980 3.729505 3.489030 2.521547 6.852085 6.625000 7.545193 7.342132 8.056437 4.642713 5.026883 5.479229 0.961951 0.000000 4.155815 5.395583 4.501151 3.275930 4.064574 4.323480 3.437195 3.072830 2.219579 6.230859 2.899578 2.154125 4.907123 5.623095 2.938562 4.305947 1.693075 2.162622 3.181116 2.372810 5.552801 5.252177 6.787166 6.408851 7.312830 3.557883 4.114319 4.290733 0.994300 1.577813 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:-.5604,-1.1112,-.4679;-1.7129,-1.8604,-.6945;.6031,-1.8771,-.6348;-.5107,-.0156,-1.3733;-.6003,-.613,.9384;-1.4911,-.0922,1.1905;.2005,-.0566,1.2405;-1.5405,1.7434,-1.1102;2.6455,.7786,-1.0871;2.9365,-3.1828,1.2186;1.3377,.8769,1.7114;1.1948,1.7705,1.3442;-2.6571,.6953,1.4114;-3.4233,.1989,1.0567;2.2137,.6008,1.3805;-2.512,1.4631,.8106;2.0191,1.3102,-1.6108;1.2716,.7214,-1.7932;-1.7867,2.4375,-.4834;-.9321,2.8406,-.244;2.9923,-2.6518,.4186;2.0899,-2.6009,.0602;-4.2792,-1.0988,.1228;-3.5342,-1.536,-.3187;-4.9849,-1.0299,-.5262;3.6073,-.0406,.3446;4.5422,.1574,.4555;3.5123,-1.0234,.3917;.9304,3.0904,.0494;1.3026,3.9771,.0257;1.3877,2.5551,-.6527; 0.5906292 0.3789636 0.2871555 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= 3.10D-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= 741 741 741 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99976335795 -1013.04295085423 -0.043187496287 -1013.04317195167 -0.000221097439 -1013.04348249148 -0.000310539811 -1013.04350286811 -0.000020376624 -1013.04350432903 -0.000001460923 -1013.04350444482 -0.000000115785 -1013.04350445993 -0.000000015115 -1013.04350446014 -0.000000000208 -1013.04350446028 -0.000000000144 -1013.04350446 10 1.009731747273e+03 -4.580240273480e+03 1.468399813188e+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. PT3121.500S Fri Sep 30 00:56:31 2022 -24.65933 -24.65728 -24.65476 -19.16406 -19.15757 -19.15398 -19.14912 -19.14161 -19.13885 -19.13370 -19.13301 -19.12516 -6.86857 -1.21310 -1.17188 -1.16816 -1.06630 -1.05198 -1.04177 -1.03602 -1.03314 -1.02533 -1.02057 -1.01600 -1.00810 -0.60290 -0.58654 -0.57740 -0.56653 -0.56351 -0.56141 -0.54966 -0.54777 -0.54382 -0.53807 -0.52786 -0.51244 -0.50545 -0.46012 -0.44925 -0.43795 -0.43624 -0.43231 -0.42057 -0.41849 -0.41130 -0.40795 -0.40378 -0.40039 -0.38781 -0.38563 -0.38318 -0.37270 -0.35706 -0.34763 -0.34636 -0.34066 -0.33898 -0.33146 -0.32938 -0.31957 -0.01902 0.00049 0.00901 0.02663 0.03537 0.04935 0.05840 0.07401 0.08151 0.08635 0.10189 0.10839 0.11021 0.11987 0.12053 0.12864 0.13231 0.13573 0.14560 0.15347 0.15457 0.15870 0.16303 0.16725 0.17428 0.17863 0.18394 0.18574 0.18920 0.19859 0.20454 0.21099 0.21382 0.21419 0.22509 0.22536 0.22980 0.23247 0.23858 0.24206 0.24549 0.24956 0.25630 0.26077 0.26717 0.26815 0.27185 0.27863 0.28167 0.28775 0.28891 0.29816 0.30714 0.30985 0.31243 0.32229 0.32968 0.33363 0.33571 0.34337 0.36240 0.37203 0.38640 0.39466 0.39696 0.40071 0.40720 0.42649 0.43695 0.44138 0.45490 0.45932 0.47400 0.47411 0.48517 0.49384 0.49513 0.50476 0.51000 0.51703 0.52293 0.52758 0.53333 0.53672 0.54344 0.55740 0.56005 0.56530 0.57202 0.57358 0.58449 0.59390 0.60120 0.61244 0.62310 0.63614 0.64346 0.65117 0.65502 0.66278 0.67375 0.67899 0.68218 0.69924 0.70789 0.71588 0.72515 0.73137 0.73575 0.75149 0.76581 0.77387 0.78389 0.79246 0.80167 0.80814 0.81283 0.82086 0.82959 0.83771 0.84429 0.85350 0.86061 0.86585 0.87017 0.88181 0.88936 0.89604 0.89701 0.90379 0.91488 0.92169 0.92504 0.93603 0.94342 0.94901 0.95459 0.96211 0.97445 0.97925 0.98759 0.99172 1.00455 1.01185 1.01483 1.01880 1.02088 1.02293 1.03701 1.04191 1.05186 1.05417 1.06025 1.06603 1.06901 1.07530 1.09191 1.10027 1.10446 1.11051 1.11410 1.12253 1.13051 1.13275 1.14297 1.16301 1.16600 1.17253 1.17816 1.19299 1.19777 1.20570 1.21193 1.21577 1.22027 1.22745 1.22801 1.24535 1.24853 1.25500 1.26027 1.27415 1.28264 1.29397 1.30481 1.30564 1.31227 1.32307 1.33048 1.34317 1.35606 1.35742 1.36773 1.37901 1.38255 1.38822 1.39621 1.40924 1.41684 1.42483 1.42695 1.43850 1.45100 1.45989 1.46813 1.47403 1.48686 1.49214 1.49827 1.51210 1.51810 1.53439 1.53677 1.54060 1.55297 1.55933 1.57036 1.57619 1.58278 1.59559 1.60486 1.61622 1.62083 1.63005 1.65835 1.66290 1.68160 1.69120 1.70783 1.72138 1.73476 1.74785 1.76406 1.77712 1.78802 1.80234 1.80584 1.81895 1.83411 1.84610 1.88040 1.89034 1.91011 1.92276 1.97050 1.97415 1.99299 2.00693 2.02834 2.05223 2.05451 2.08683 2.10388 2.11587 2.13564 2.14451 2.16112 2.19044 2.19756 2.21058 2.22016 2.24621 2.28323 2.30907 2.32823 2.33741 2.37181 2.47836 2.55857 2.56471 2.62638 2.65124 2.69494 2.70461 2.70802 2.71900 2.72675 2.75135 2.75739 2.76421 2.77203 2.80231 2.82604 2.83651 2.85274 2.86863 2.88361 2.89616 2.91898 2.97037 2.99921 3.03340 3.08900 3.12959 3.13557 3.14211 3.14875 3.17431 3.17706 3.18860 3.20951 3.22154 3.24270 3.25753 3.27590 3.29037 3.30660 3.31868 3.32382 3.34538 3.35145 3.35838 3.37376 3.38344 3.39238 3.40268 3.41792 3.42878 3.43577 3.43830 3.44315 3.45079 3.45621 3.46279 3.46825 3.47192 3.47524 3.49586 3.50194 3.50638 3.51164 3.52339 3.52903 3.54896 3.57227 3.58131 3.59302 3.64070 3.68580 3.70769 3.72466 3.75353 3.79176 3.80836 3.86122 3.87173 3.89207 3.90809 3.94244 3.97965 4.00288 4.00974 4.03745 4.08763 4.09003 4.10531 4.11718 4.13840 4.14516 4.16028 4.16235 4.17591 4.19930 4.21904 4.24978 4.25984 4.26843 4.29060 4.30378 4.31710 4.33695 4.34935 4.35985 4.37308 4.39010 4.40337 4.42893 4.60374 4.61701 4.62257 4.62399 4.65021 4.65217 4.65655 4.68507 4.68735 4.71009 4.71086 4.71752 4.73009 4.73316 4.75918 4.77965 4.80616 4.81360 4.81634 4.81980 4.83578 4.83961 4.85062 4.85882 4.86954 4.89528 4.92523 4.93651 4.96251 4.98432 4.99693 5.04958 5.05541 5.06266 5.06952 5.07250 5.08642 5.08896 5.09854 5.11441 5.12477 5.13222 5.14393 5.15984 5.16579 5.18990 5.19099 5.20212 5.21097 5.22265 5.23969 5.24960 5.25303 5.26554 5.27294 5.27993 5.28789 5.29473 5.29867 5.31229 5.31814 5.32771 5.33180 5.33996 5.35373 5.37939 5.39137 5.40511 5.41346 5.41584 5.43226 5.43516 5.44348 5.44836 5.45886 5.46150 5.46763 5.48111 5.49748 5.51624 5.52199 5.53599 5.54993 5.56062 5.57756 5.58540 5.59399 5.60245 5.61844 5.62119 5.63808 5.65936 5.68110 5.69736 5.70306 5.71585 5.74015 5.74219 5.75999 5.76358 5.76516 5.79412 5.80059 5.80530 5.82088 5.83373 5.85216 5.90347 5.95145 6.09671 6.44566 6.46957 6.51932 6.54258 6.56668 6.61153 6.63776 6.63869 6.64273 6.66077 6.67326 6.71447 6.73420 6.74206 6.74578 6.75516 6.85745 6.88555 6.89310 6.92394 6.93130 6.95081 6.95476 6.97129 6.99373 6.99693 7.00539 7.01458 7.01906 7.02345 7.02950 7.05061 7.05949 7.07481 7.09620 7.12999 7.14031 7.14942 7.19747 7.23246 7.35508 7.37861 7.39923 7.44925 7.47224 7.66135 8.04577 8.08308 14.33586 14.34248 14.34659 14.35517 14.37716 14.38320 14.39128 14.39522 14.39891 14.40081 14.41560 14.41973 14.42216 14.42450 14.43029 14.43255 14.44130 14.44705 14.45529 14.46274 14.46874 14.47129 14.47803 14.49478 14.50194 14.50890 14.59186 14.64499 14.65802 14.65930 14.66358 14.67556 14.68366 14.69486 14.71291 14.78432 14.92664 15.02711 15.03225 15.03621 15.05583 15.06218 15.07217 15.07617 15.09864 16.02254 19.32978 19.35502 19.36548 19.37543 19.39112 19.39981 19.41382 19.43130 19.48225 19.48918 19.53053 19.57911 19.58408 19.63983 19.70030 49.98708 49.99374 50.00430 50.00690 50.03925 50.04656 50.05295 50.07685 50.13189 66.99133 67.07674 67.08608 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 1.300194 -0.486058 -0.514933 -0.438124 -1.141833 0.651142 0.647823 0.265930 0.328543 0.239656 -0.659957 0.317606 -0.786238 0.385081 0.330744 0.392677 -0.592637 0.269274 -0.599591 0.344291 -0.643295 0.401110 -0.609836 0.362271 0.239649 -0.691017 0.254671 0.445886 -0.718756 0.263534 0.442192 -0.00000 3.2525 0.7147 0.5754 3.3795 -61.5244 -74.5059 -88.6675 4.4105 13.2756 -3.1282 13.3749 0.3934 -13.7682 4.4105 13.2756 -3.1282 21.8685 25.0212 -12.6905 42.3066 -9.8529 -9.5812 -0.0902 -17.9878 21.5415 -17.4286 -1811.9840 -1180.2224 -576.2905 96.7232 263.5622 82.1252 -33.6899 40.1622 -9.3878 -678.0120 -529.8395 -322.5387 12.3467 56.2173 -28.9031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-217 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0435045 RMSD=3.309e-09 Dipole=0.9820812,-0.2487371,0.8610652 Quadrupole=-3.9683095,1.386237,2.5820725,-5.342785,13.1637199,-1.2072252 PG=C01 [X(B1F3H18O9)] 0 -0.1637838362 -0.4344938894 -1.1854097387 0 -1.0133846316 -0.5905653756 -2.2784735323 0 0.9633716878 -1.264962506 -1.2757590345 0 0.2777780002 0.9150069713 -1.1056285916 0 -0.9220772812 -0.7997811054 0.0470311244 0 -1.8437335378 -0.28396 0.1598905987 0 -0.4054062714 -0.742236592 0.9257015269 0 -0.8286965872 2.4423914785 -0.2891426663 0 2.8307908163 0.5303121664 0.8964870737 0 2.1236976667 -3.9467004204 0.1547710441 0 0.3005757277 -0.5700219825 2.2888762712 0 0.3169944649 0.377120957 2.5265620063 0 -3.0009788069 0.534606058 0.2985942636 0 -3.4642752542 0.5439526193 -0.564242102 0 1.2369938719 -0.844961583 2.2659764869 0 -2.6127934796 1.4320302346 0.4235098834 0 2.5237088377 1.407813149 0.6051942246 0 1.9952505589 1.2446306734 -0.1902785808 0 -1.3869891901 2.715146198 0.4518891275 0 -0.7852817237 2.67111974 1.2175133573 0 2.5449573924 -3.1033545428 -0.036112324 0 1.9394049096 -2.6219271922 -0.6250545204 0 -3.6788171497 0.2609117903 -2.3426262788 0 -2.7930757345 -0.045468211 -2.5930134438 0 -3.9701674506 0.8624528418 -3.0334073711 0 2.9900145529 -1.1632785643 1.7639004313 0 3.7350574441 -1.321015297 2.3517815696 0 2.9311517672 -1.9410939017 1.1566050516 0 0.6697041377 2.2026423694 2.3492590503 0 0.9616493395 2.8163378662 3.030064808 0 1.4407321121 2.0395043991 1.743013198