Gaussian 16 GINC-CIBELES2-228 LAMSABHI Optimization 9Agua-BF3 CONF43 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:-.8858,-.8083,1.0292;-1.939,-1.4947,.4101;-1.0807,-.7643,2.4014;.3284,-1.4605,.7508;-.8468,.5761,.4849;-1.4048,.7933,-.3622;.0882,1.0768,.4413;.0372,.2426,3.6987;-.045,3.3399,-2.5403;1.0106,-1.7274,-1.1633;1.3346,1.7104,.3255;1.7173,1.4865,-.5425;1.9339,.9073,-2.279;1.6054,-.0348,-2.2705;1.9199,1.3035,1.0164;2.7841,.903,-2.7228;-.1994,2.5033,-2.984;.6146,1.9811,-2.8506;.8148,.5251,4.1962;.8996,-.1051,4.9136;1.03,-1.541,-2.1093;.1018,-1.6362,-2.383;-2.0565,1.1177,-1.6421;-1.4431,1.6627,-2.1917;-2.1917,.2914,-2.1251;-1.7933,-1.7134,-2.3174;-2.3087,-2.389,-2.7617;-1.948,-1.8248,-1.3654;2.6557,.3607,2.1865;2.4723,-.542,1.9136;2.1059,.4848,2.9886; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212051/Gau-9549.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212051/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF43/ #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 CONF43 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 1 1 1 1 2 5 5 6 7 8 9 10 11 11 12 13 13 13 14 15 17 17 19 19 21 22 23 23 26 26 29 29 2 3 4 5 28 6 7 23 11 19 17 21 12 15 13 14 16 18 21 29 18 24 20 31 22 26 24 25 27 28 30 31 1.4014 1.3866 1.4061 1.4881 1.8059 1.0373 1.0616 1.4725 1.403 0.9654 0.9594 0.9644 0.9747 0.9927 1.8433 0.9977 0.9591 1.7946 1.6204 1.6732 0.9763 1.6973 0.9587 1.7682 0.9724 1.8977 0.9877 0.9666 0.9589 0.971 0.9607 0.9804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 11 12 12 12 14 14 16 9 9 18 8 8 20 10 10 14 21 6 6 24 22 22 27 2 15 15 30 1 1 1 1 1 1 2 5 5 5 11 11 11 12 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 22 23 23 23 26 26 26 28 29 29 29 3 4 5 4 5 5 28 6 7 7 12 15 15 13 14 16 18 16 18 18 18 24 24 20 31 31 14 22 22 26 24 25 25 27 28 28 26 30 31 31 110.308 109.534 108.2844 109.3941 109.6409 109.6625 121.8467 118.6486 118.4833 109.966 108.5806 106.3331 107.1088 163.1872 104.4735 122.7821 91.4689 106.9564 109.0073 120.4657 105.6042 109.5096 106.3965 105.3384 103.2691 115.5635 106.5258 103.7623 113.7077 161.3478 109.2925 107.9352 106.286 123.3239 101.4016 106.7239 160.4275 104.2898 104.726 104.138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 13 11 13 17 19 5 5 13 11 13 17 19 6 7 14 15 18 24 31 6 7 14 15 18 24 31 23 11 21 29 17 23 29 23 11 21 29 17 23 29 2 8 5 1 1 7 1 2 8 5 1 1 7 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 182.8875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.0614 175.0197 167.7419 167.768 171.6913 166.2598 185.9585 178.258 182.3059 178.7675 177.7214 183.0561 181.2611 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 15 7 7 12 12 11 11 11 12 12 14 14 16 16 12 12 16 16 18 18 9 9 18 18 8 8 20 20 10 14 21 21 22 27 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 21 21 22 22 26 26 2 2 2 5 5 5 5 5 5 28 11 11 11 11 23 23 23 23 12 12 29 29 29 29 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 23 23 23 23 29 29 29 29 22 22 26 26 28 28 28 28 28 6 7 6 7 6 7 26 12 15 12 15 24 25 24 25 13 13 30 31 30 31 14 16 18 9 24 9 24 9 24 10 22 10 22 10 22 6 25 6 25 15 30 15 30 26 26 27 28 2 2 -176.126 -55.6623 63.8914 -12.6907 -150.3456 -133.0899 89.2551 106.7823 -30.8727 -32.5221 88.6361 -25.9789 -51.1278 -165.7428 -135.1435 -21.1645 3.2758 117.2548 15.0861 129.5359 51.923 -55.5117 -61.0995 -168.5342 -55.3404 -176.9747 54.725 44.9794 -68.2816 149.5627 36.3017 -84.6147 162.1243 -15.7474 96.7875 115.1011 -132.364 -111.2232 1.3117 -66.742 179.2392 45.4217 -68.5971 53.6244 -52.6024 165.6172 59.3904 22.3908 -92.9119 -135.9217 -16.9809 59.8949 -169.8812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1087.9119954828 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= 1.71D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 30 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00194 0.00283 0.00380 0.00464 0.00524 0.00649 0.00698 0.00836 0.01080 0.01208 0.01345 0.01622 0.01896 0.01989 0.02215 0.02401 0.02740 0.03023 0.03285 0.03436 0.03496 0.03882 0.04090 0.04245 0.04455 0.04719 0.04884 0.05130 0.05300 0.05553 0.05876 0.06096 0.06438 0.06778 0.06885 0.07061 0.07429 0.07862 0.08233 0.08372 0.08947 0.09180 0.09588 0.10078 0.10507 0.10612 0.10922 0.11362 0.11934 0.12876 0.13343 0.13824 0.14021 0.14454 0.15245 0.16182 0.18039 0.18359 0.20116 0.21478 0.23372 0.30668 0.33471 0.36593 0.39690 0.42398 0.43807 0.45759 0.47739 0.48683 0.49430 0.50790 0.51359 0.51703 0.52251 0.52580 0.53164 0.54478 0.54764 0.55511 0.55586 0.55655 0.55754 0.56346 0.61665 2.82438 -1.43279988e-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 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 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 2.65628 2.62960 2.69445 2.81706 3.41464 1.94601 1.98045 2.85137 2.75217 1.83417 1.81736 1.83387 1.84355 1.87132 3.52692 1.88291 1.81837 3.41667 3.13828 3.26071 1.84967 3.29856 1.81639 3.45125 1.83843 3.64955 1.85987 1.83551 1.81818 1.84193 1.82516 1.84887 1.94332 1.90937 1.88484 1.90748 1.91686 1.90145 2.23134 2.03813 2.03408 1.91056 1.92723 1.83515 1.86881 2.83136 1.76932 2.14916 1.64368 1.86573 1.86718 2.12527 1.86266 2.08152 1.88423 1.85839 1.80388 2.24657 1.90788 1.82038 2.08375 2.76620 1.94307 1.91523 1.86908 2.20502 1.77343 1.87139 2.68730 1.78046 1.89729 1.80997 3.18382 3.15540 3.00370 2.85944 2.89077 2.98650 2.78643 3.21785 3.10082 3.18582 3.11426 3.23063 3.22103 3.13187 -3.06642 -0.95621 1.11099 -0.28946 -2.59359 -2.41169 1.56737 1.78280 -0.52133 -0.46899 1.61395 -0.38789 -0.72871 -2.73055 -2.37298 -0.32461 -0.04408 2.00429 0.09090 2.07981 0.76404 -1.09917 -1.22001 -3.08322 -0.80577 -2.88342 1.08379 1.05903 -1.15463 2.84284 0.62918 -1.30474 2.76479 -0.23908 1.81444 2.01521 -2.21446 -1.91932 0.13420 -1.36852 2.87282 0.72048 -1.32137 1.15325 -0.64917 -3.04122 1.43955 0.43158 -1.70408 -2.51669 -0.39157 0.91079 -3.03037 -0.00003 -0.00001 0.00006 -0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00002 0.00002 -0.00009 -0.00001 0.00032 -0.00012 -0.00004 0.00034 0.00006 -0.00005 -0.00002 -0.00003 -0.00000 -0.00003 0.00006 -0.00002 -0.00001 0.00036 0.00004 0.00015 -0.00005 0.00022 -0.00004 0.00037 0.00001 0.00013 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00006 -0.00008 0.00005 0.00002 -0.00014 0.00010 -0.00001 -0.00011 -0.00015 -0.00010 0.00012 0.00010 -0.00000 0.00007 0.00005 -0.00002 0.00009 -0.00011 -0.00014 0.00012 -0.00001 0.00010 -0.00020 0.00017 0.00008 0.00022 0.00000 0.00001 -0.00021 -0.00005 0.00013 0.00010 -0.00001 -0.00002 0.00004 -0.00002 -0.00006 -0.00026 0.00009 0.00004 -0.00006 0.00010 0.00019 -0.00039 0.00001 0.00012 -0.00016 -0.00002 0.00010 0.00022 0.00015 -0.00012 -0.00004 0.00021 0.00028 0.00028 0.00039 -0.00027 0.00020 -0.00028 0.00019 -0.00028 0.00019 -0.00037 -0.00015 -0.00028 0.00027 0.00014 0.00032 0.00045 -0.00013 0.00001 -0.00062 -0.00044 -0.00017 -0.00008 -0.00027 -0.00019 0.00070 0.00082 0.00058 0.00017 0.00019 0.00022 0.00024 0.00005 0.00007 0.00000 -0.00006 -0.00010 -0.00017 -0.00012 -0.00019 0.00008 -0.00014 0.00000 -0.00021 0.00026 0.00056 0.00071 0.00101 -0.00002 0.00010 0.00003 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2.98654 2.78649 3.21792 3.10074 3.18587 3.11444 3.23061 3.22100 3.13223 -3.06616 -0.95599 1.11126 -0.28975 -2.59350 -2.41207 1.56737 1.78251 -0.52123 -0.46934 1.61397 -0.38796 -0.72838 -2.73031 -2.37277 -0.32427 -0.04424 2.00427 0.09009 2.07922 0.76404 -1.09913 -1.22015 -3.08331 -0.80507 -2.88254 1.08445 1.05912 -1.15453 2.84289 0.62925 -1.30472 2.76481 -0.23899 1.81439 2.01517 -2.21463 -1.91928 0.13410 -1.36832 2.87288 0.72054 -1.32145 1.15359 -0.64853 -3.04058 1.44048 0.43102 -1.70434 -2.51617 -0.39110 0.91106 -3.03016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.001606 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.287144e-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 1 1 1 1 2 5 5 6 7 8 9 10 11 11 12 13 13 13 14 15 17 17 19 19 21 22 23 23 26 26 29 29 2 3 4 5 28 6 7 23 11 19 17 21 12 15 13 14 16 18 21 29 18 24 20 31 22 26 24 25 27 28 30 31 1.4056 1.3915 1.4258 1.4907 1.807 1.0298 1.048 1.5089 1.4564 0.9706 0.9617 0.9704 0.9756 0.9903 1.8664 0.9964 0.9622 1.808 1.6607 1.7255 0.9788 1.7455 0.9612 1.8263 0.9729 1.9313 0.9842 0.9713 0.9621 0.9747 0.9658 0.9784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 11 12 12 12 14 14 16 9 9 18 8 8 20 10 10 14 21 6 6 24 22 22 27 2 15 15 30 1 1 1 1 1 1 2 5 5 5 11 11 11 12 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 22 23 23 23 26 26 26 28 29 29 29 3 4 5 4 5 5 28 6 7 7 12 15 15 13 14 16 18 16 18 18 18 24 24 20 31 31 14 22 22 26 24 25 25 27 28 28 26 30 31 31 111.344 109.3986 107.9932 109.2906 109.828 108.945 127.8462 116.7762 116.544 109.467 110.422 105.1462 107.0751 162.2247 101.3748 123.1375 94.1761 106.8987 106.9815 121.7692 106.7223 119.2622 107.9587 106.4781 103.3547 128.7188 109.3137 104.3 119.3904 158.4914 111.3296 109.7348 107.0901 126.3384 101.6101 107.2226 153.9712 102.0128 108.7066 103.7036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 13 11 13 17 19 5 5 13 11 13 17 6 7 14 15 18 24 31 6 7 14 15 18 24 23 11 21 29 17 23 29 23 11 21 29 17 23 2 8 5 1 1 7 1 2 8 5 1 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 182.4193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.7913 172.0991 163.834 165.6291 171.1138 159.6508 184.3689 177.6638 182.5342 178.4341 185.1017 184.5515 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 15 7 7 12 12 11 11 11 12 12 14 14 16 16 12 12 16 16 18 18 9 9 18 18 8 8 20 20 10 14 21 21 22 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 21 21 22 22 26 2 2 2 5 5 5 5 5 5 28 11 11 11 11 23 23 23 23 12 12 29 29 29 29 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 23 23 23 23 29 29 29 29 22 22 26 26 28 28 28 28 6 7 6 7 6 7 26 12 15 12 15 24 25 24 25 13 13 30 31 30 31 14 16 18 9 24 9 24 9 24 10 22 10 22 10 22 6 25 6 25 15 30 15 30 26 26 27 28 2 -175.6932 -54.787 63.655 -16.5847 -148.6016 -138.1796 89.8034 102.1467 -29.8703 -26.8713 92.4724 -22.2246 -41.7521 -156.4492 -135.9617 -18.5986 -2.5255 114.8376 5.2084 119.1641 43.7764 -62.9779 -69.9011 -176.6554 -46.1673 -165.2078 62.0968 60.6777 -66.1554 162.8825 36.0494 -74.7559 158.411 -13.6985 103.9595 115.4629 -126.8791 -109.9692 7.6889 -78.4105 164.6002 41.2804 -75.709 66.0761 -37.1948 -174.2489 82.4802 24.7277 -97.6368 -144.196 -22.4352 52.1844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0334751679 0 0 0 0 0 0 0 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 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1.938242 0.000000 4.427634 3.351851 5.623713 4.608389 4.710983 4.103490 5.363128 7.374124 6.269248 3.806615 6.410213 6.176081 5.587926 4.766698 6.817465 6.241116 5.374049 5.435240 8.178050 8.824873 3.574974 2.618695 3.593996 4.132967 2.651796 0.962141 0.000000 2.890955 1.806952 4.065590 3.249461 3.331655 2.911276 4.080345 5.825562 5.895865 2.964053 5.262405 5.210998 5.069501 4.278881 5.593787 5.839694 5.081646 5.066571 6.647570 7.285746 3.099266 2.331841 2.934564 3.660992 2.236805 0.974708 1.559202 0.000000 3.697184 5.031703 3.716422 2.967619 3.830132 4.718311 3.172536 3.029351 6.669600 3.952227 2.690531 3.146214 4.569500 4.502261 1.725495 4.957213 6.419779 5.762173 2.764627 3.493021 4.682525 5.386378 6.053394 6.153264 6.374311 6.533761 7.408423 6.100659 0.000000 3.135467 4.369677 3.284677 2.175546 3.572413 4.431464 3.104870 3.006007 6.747179 3.238518 2.965224 3.304168 4.475479 4.199145 2.145667 4.902034 6.366175 5.715141 2.994581 3.666306 4.059661 4.729416 5.749100 5.940397 5.938304 5.854840 6.684801 5.390938 0.965836 0.000000 3.705219 5.075948 3.364167 3.261451 3.911359 4.891324 3.384763 2.257520 7.140905 4.588152 3.127761 3.787877 5.360350 5.292448 2.239965 5.825897 6.941579 6.378028 1.826322 2.540749 5.386285 5.993559 6.325204 6.522316 6.704032 6.920691 7.787326 6.377948 0.978381 1.528982 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:-.9946,-1.2404,-.1269;-.2725,-2.4425,-.0309;-2.2963,-1.4651,-.5646;-1.0298,-.6058,1.1495;-.2837,-.3517,-1.0897;.6912,-.5963,-1.3139;-.3538,.6793,-.9151;-3.7185,-.2848,-.7962;3.3206,2.2046,-2.1031;.6093,-.1784,1.9641;-.4262,2.103,-.6169;.338,2.3767,-.0757;1.9524,2.3532,.8604;1.871,1.5015,1.3711;-1.234,2.2087,-.0539;2.2047,3.0346,1.4912;3.3729,1.5734,-1.3795;2.9493,1.9967,-.6053;-4.2831,.5,-.7104;-5.1841,.1787,-.6165;1.5492,.0342,2.0791;2.0153,-.7599,1.765;2.1543,-.8504,-1.581;2.6697,-.0119,-1.5777;2.5224,-1.4144,-.8811;2.32,-2.3928,.7798;2.8023,-3.1649,1.0911;1.4082,-2.6797,.5889;-2.5943,1.9091,.9645;-2.3105,1.1263,1.4538;-3.3333,1.5824,.4129; 0.5833216 0.3709111 0.2982551 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. 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= 1.53D-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 8.85889135e-01 1.80293672e-01 1.00090612e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.002037978 0.002848734 0.001076296 -0.004545537 -0.002112783 -0.005982026 0.001277416 0.002619199 0.008378915 0.009058239 -0.001705907 -0.003892035 -0.000856757 0.002484880 -0.001010740 0.001974930 -0.001656947 0.003480057 -0.003289833 -0.002759612 0.000004877 -0.005181273 -0.002727858 -0.002846342 0.000949266 0.003764416 0.000412366 -0.000626937 -0.001352055 0.005602775 0.001137291 0.002345501 0.000013535 0.001188113 -0.000069972 -0.001696190 -0.001852293 0.002615792 0.001486050 0.000623949 -0.001477697 -0.000739625 0.001185645 0.000454806 -0.000438927 0.002893527 0.000033431 -0.001641469 -0.002604275 -0.000651728 -0.000892124 0.003042270 -0.000852215 0.000403103 0.002934348 0.002883326 -0.001051096 -0.000306565 -0.001882447 0.003484530 0.000937843 0.000974673 -0.001627469 -0.002880872 -0.000996832 -0.001245533 -0.001545333 0.000699919 -0.000159486 -0.000584381 0.000018902 -0.001036693 -0.000714880 -0.002889790 -0.002321691 0.002612453 0.004339469 -0.001378816 -0.001856364 -0.002237210 -0.001917868 -0.001387672 -0.001144290 0.005050546 0.001221941 0.002665377 -0.000630379 -0.000577687 -0.004106852 -0.000946536 -0.000188592 -0.000124225 0.002061991 0.009058239 0.002571034 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99305396724 -1012.99305561185 -0.000001644612 -1012.99305559344 0.000000018420 -1012.99305564328 -0.000000049848 -1012.99305564375 -0.000000000465 -1012.99305564377 -0.000000000022 -1012.99305564380 -0.000000000027 -1012.99305564 7 1.009881903884e+03 -4.582050519657e+03 1.469086127100e+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) PT24593.100S Fri Sep 30 00:00:24 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 1.025507 -0.422954 -0.366286 -0.434978 -0.963299 0.548486 0.537563 0.317703 0.253942 0.262496 -0.764970 0.378340 -0.762271 0.411044 0.441493 0.308284 -0.619594 0.371214 -0.607255 0.274605 -0.567204 0.349947 -0.685479 0.426672 0.315992 -0.659466 0.317838 0.287938 -0.625584 0.252518 0.397758 -0.00000 -24.66358 -24.66353 -24.65555 -19.16951 -19.16635 -19.15623 -19.14323 -19.14099 -19.13730 -19.13726 -19.13331 -19.12369 -6.88121 -1.21865 -1.17704 -1.17271 -1.06912 -1.05914 -1.04930 -1.03594 -1.03051 -1.02739 -1.02245 -1.01927 -1.00743 -0.60785 -0.59185 -0.58671 -0.57377 -0.55978 -0.55740 -0.55525 -0.55142 -0.54775 -0.54155 -0.52803 -0.51861 -0.51333 -0.45823 -0.45241 -0.44818 -0.43664 -0.43242 -0.42375 -0.42113 -0.41323 -0.40799 -0.40554 -0.39970 -0.38850 -0.38547 -0.38044 -0.37273 -0.36264 -0.35415 -0.34246 -0.33911 -0.33657 -0.33283 -0.32950 -0.31841 -0.01997 0.00109 0.00784 0.02759 0.04375 0.05031 0.05418 0.06816 0.08883 0.08983 0.09880 0.10152 0.10684 0.12045 0.12429 0.12954 0.13686 0.14021 0.14886 0.14952 0.15685 0.15922 0.16920 0.17072 0.17271 0.17964 0.18416 0.19045 0.19834 0.20257 0.20668 0.21342 0.21649 0.22301 0.23003 0.23429 0.23558 0.24040 0.24255 0.24836 0.24883 0.25672 0.26181 0.26594 0.26864 0.27776 0.27905 0.28112 0.28694 0.29327 0.30132 0.30700 0.31685 0.31930 0.33020 0.34221 0.34515 0.35277 0.36309 0.37534 0.37665 0.38234 0.39570 0.39993 0.40948 0.42162 0.42347 0.44010 0.46260 0.47578 0.48197 0.48801 0.49874 0.50540 0.50674 0.52756 0.53746 0.53997 0.54553 0.56381 0.57102 0.57626 0.58415 0.58858 0.59841 0.61023 0.62080 0.62489 0.63025 0.63906 0.64126 0.65948 0.66744 0.68733 0.70537 0.78296 0.90922 0.92524 0.94217 0.94650 0.95822 0.96225 0.97457 0.98054 0.99344 0.99732 1.00639 1.01371 1.01801 1.02153 1.02712 1.04229 1.04695 1.05523 1.06118 1.07096 1.07241 1.08462 1.09063 1.09641 1.09888 1.12073 1.13746 1.16555 1.19114 1.22870 1.24621 1.24831 1.26583 1.27253 1.27819 1.28741 1.29634 1.31194 1.31737 1.32120 1.33168 1.34201 1.34864 1.35155 1.36016 1.37154 1.37641 1.38115 1.39205 1.40479 1.40667 1.41353 1.42739 1.44253 1.44711 1.44978 1.46215 1.48701 1.49224 1.49679 1.50135 1.52821 1.53334 1.54876 1.55729 1.57615 1.57989 1.59450 1.61363 1.61779 1.64058 1.64921 1.67466 1.69302 1.70189 1.71235 1.72188 1.73090 1.75657 1.78145 1.78875 1.80165 1.81575 1.85864 1.89838 1.97592 1.99051 2.00248 2.00497 2.01211 2.03526 2.07228 2.10678 2.14177 2.14616 2.21518 2.22447 2.23135 2.24370 2.27015 2.27221 2.29102 2.30207 2.31010 2.34015 2.34472 2.37432 2.37601 2.41231 2.43714 2.45725 2.46537 2.49429 2.52162 2.56987 2.62419 2.64573 2.65473 2.66927 2.68650 2.69643 2.71560 2.74837 2.78001 2.81295 2.82209 2.87847 2.90067 3.04482 3.05878 3.08464 3.09619 3.10824 3.11451 3.11929 3.12731 3.13717 3.14637 3.15693 3.17209 3.17511 3.18477 3.19472 3.23616 3.24200 3.27968 3.28670 3.29025 3.30136 3.30943 3.31279 3.31354 3.34379 3.35246 3.47673 3.63747 3.66546 3.67655 3.69361 3.70447 3.71347 3.71692 3.73467 3.77281 3.78572 3.79962 3.80934 3.81707 3.82670 3.84841 3.86888 3.87217 3.88484 3.89950 3.90059 3.90802 3.91568 3.91818 3.93443 3.93730 3.95052 3.96700 4.07871 4.22528 4.24003 4.36747 4.64622 4.66283 4.95980 4.96398 4.97095 4.97924 5.00651 5.01924 5.02526 5.07662 5.10060 5.34229 5.36661 5.37026 5.37382 5.38855 5.41600 5.43262 5.46003 5.58217 5.62054 5.63152 5.63650 5.63960 5.65030 5.66441 5.68972 5.70697 5.82142 6.32550 6.32630 6.38914 6.41912 6.43573 6.47424 6.52681 6.61642 6.71416 14.55182 49.86153 49.87116 49.87901 49.88185 49.89835 49.91034 49.92581 49.94554 49.96897 66.82244 66.84409 66.84883 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 1.031255 -0.416140 -0.356457 -0.444164 -0.924534 0.541188 0.536173 0.304262 0.266492 0.255709 -0.733826 0.373646 -0.725962 0.387310 0.402719 0.305283 -0.642543 0.369857 -0.617281 0.282695 -0.563876 0.344194 -0.686114 0.412713 0.328833 -0.667515 0.323099 0.290562 -0.606107 0.256439 0.372088 -0.00000 1.05773673e+00 -5.48691853e-02 7.00739998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6885 -0.1395 1.7811 3.2280 -68.9941 -72.5587 -85.1289 4.0893 2.5906 -4.3500 6.5665 3.0019 -9.5683 4.0893 2.5906 -4.3500 -86.2380 -15.1403 -3.4117 78.5667 -28.6284 7.0382 12.8262 9.3008 21.4605 -13.3275 -1988.1612 -1152.8193 -685.8020 35.9496 75.8442 21.0997 -38.2591 -37.8857 -29.2283 -532.9531 -520.8557 -287.5573 -48.1787 55.9718 68.9532 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9930556 1.516E-9 1.977E-5 -5.2765061,-0.2089526,5.4854587,5.3789064,-0.9048058,-2.0939097 C01 [X(B1F3H18O9)] 0.1626685 -0.4521989 -1.1755464 -0.000107706 0.000027812 -0.000010161 0.000022571 0.000006708 0.000045358 0.000013708 0.000005462 -0.000011014 0.000055204 -0.000015817 -0.000003383 0.000009752 -0.000052349 0.000000025 0.000017988 0.000013189 0.000026232 -0.000012999 0.000022363 -0.000015206 0.000005359 -0.000009187 0.000023008 0.000004483 -0.000001263 -0.000004598 0.000012981 0.000015497 0.000006325 -0.000000382 -0.000021725 0.000016191 -0.000014915 0.000011046 -0.000023947 -0.000003778 0.000004730 -0.000004059 0.000007087 0.000004905 0.000019865 -0.000001028 -0.000000658 -0.000012876 0.000004967 -0.000002081 0.000005741 -0.000021171 0.000004743 0.000007766 0.000005508 -0.000008086 0.000013489 -0.000013856 0.000005902 -0.000011234 -0.000009098 -0.000003952 -0.000008862 -0.000023328 -0.000032073 -0.000000086 0.000012152 0.000023635 -0.000025981 -0.000008922 -0.000002468 -0.000019074 0.000021469 0.000011749 -0.000019011 0.000004154 0.000000479 0.000014040 0.000000706 -0.000028614 0.000016157 0.000003537 -0.000004295 -0.000000007 0.000006911 0.000021212 -0.000034420 0.000002028 -0.000000569 0.000017032 -0.000001022 0.000002958 -0.000008013 0.000007642 0.000000748 0.000000702 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:-.833,-.7549,1.0699;-1.8603,-1.4826,.4446;-1.0121,-.709,2.4491;.4233,-1.3627,.7779;-.843,.6277,.5124;-1.3578,.7691,-.3682;.0818,1.1177,.459;.0552,.0266,3.7866;-.1422,3.4244,-2.9862;.9172,-1.5367,-1.0272;1.3877,1.7531,.3491;1.7715,1.5921,-.5332;1.9883,1.0429,-2.3037;1.6376,.1111,-2.2648;1.9605,1.2824,1.0056;2.8448,1.0014,-2.7404;-.2209,2.4785,-3.141;.6501,2.0851,-2.9297;.8316,.3749,4.2537;.8115,-.0046,5.1366;.9675,-1.3823,-1.984;.0687,-1.5703,-2.3053;-2.0009,.9969,-1.714;-1.4426,1.5725,-2.2847;-2.1027,.1489,-2.1766;-1.8514,-1.7713,-2.2567;-2.3678,-2.4309,-2.73;-2.0102,-1.909,-1.305;2.5922,.141,2.135;2.2112,-.6878,1.8176;2.1558,.2805,2.9995; Gaussian 16 GINC-CIBELES2-228 LAMSABHI Optimization 9Agua-BF3 CONF43 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:-.833,-.7549,1.0699;-1.8603,-1.4826,.4446;-1.0121,-.709,2.4491;.4233,-1.3627,.7779;-.843,.6277,.5124;-1.3578,.7691,-.3682;.0818,1.1177,.459;.0552,.0266,3.7866;-.1422,3.4244,-2.9862;.9172,-1.5367,-1.0272;1.3877,1.7531,.3491;1.7715,1.5921,-.5332;1.9883,1.0429,-2.3037;1.6376,.1111,-2.2648;1.9605,1.2824,1.0056;2.8448,1.0014,-2.7404;-.2209,2.4785,-3.141;.6501,2.0851,-2.9297;.8316,.3749,4.2537;.8115,-.0046,5.1366;.9675,-1.3823,-1.984;.0687,-1.5703,-2.3053;-2.0009,.9969,-1.714;-1.4426,1.5725,-2.2847;-2.1027,.1489,-2.1766;-1.8514,-1.7713,-2.2567;-2.3678,-2.4309,-2.73;-2.0102,-1.909,-1.305;2.5922,.141,2.135;2.2112,-.6878,1.8176;2.1558,.2805,2.9995; Optimization 9Agua-BF3 CONF43 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/CONF43/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 1 1 1 1 2 5 5 6 7 8 9 10 11 11 12 13 13 13 14 15 17 17 19 19 21 22 23 23 26 26 29 29 2 3 4 5 28 6 7 23 11 19 17 21 12 15 13 14 16 18 21 29 18 24 20 31 22 26 24 25 27 28 30 31 1.4056 1.3915 1.4258 1.4907 1.807 1.0298 1.048 1.5089 1.4564 0.9706 0.9617 0.9704 0.9756 0.9903 1.8664 0.9964 0.9622 1.808 1.6607 1.7255 0.9788 1.7455 0.9612 1.8263 0.9729 1.9313 0.9842 0.9713 0.9621 0.9747 0.9658 0.9784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 11 12 12 12 14 14 16 9 9 18 8 8 20 10 10 14 21 6 6 24 22 22 27 2 15 15 30 1 1 1 1 1 1 2 5 5 5 11 11 11 12 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 22 23 23 23 26 26 26 28 29 29 29 3 4 5 4 5 5 28 6 7 7 12 15 15 13 14 16 18 16 18 18 18 24 24 20 31 31 14 22 22 26 24 25 25 27 28 28 26 30 31 31 111.344 109.3986 107.9932 109.2906 109.828 108.945 127.8462 116.7762 116.544 109.467 110.422 105.1462 107.0751 162.2247 101.3748 123.1375 94.1761 106.8987 106.9815 121.7692 106.7223 119.2622 107.9587 106.4781 103.3547 128.7188 109.3137 104.3 119.3904 158.4914 111.3296 109.7348 107.0901 126.3384 101.6101 107.2226 153.9712 102.0128 108.7066 103.7036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 13 11 13 17 19 5 5 13 11 13 17 19 6 7 14 15 18 24 31 6 7 14 15 18 24 31 23 11 21 29 17 23 29 23 11 21 29 17 23 29 2 8 5 1 1 7 1 2 8 5 1 1 7 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 182.4193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.7913 172.0991 163.834 165.6291 171.1138 159.6508 184.3689 177.6638 182.5342 178.4341 185.1017 184.5515 179.443 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 15 7 7 12 12 11 11 11 12 12 14 14 16 16 12 12 16 16 18 18 9 9 18 18 8 8 20 20 10 14 21 21 22 27 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 21 21 22 22 26 26 2 2 2 5 5 5 5 5 5 28 11 11 11 11 23 23 23 23 12 12 29 29 29 29 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 23 23 23 23 29 29 29 29 22 22 26 26 28 28 28 28 28 6 7 6 7 6 7 26 12 15 12 15 24 25 24 25 13 13 30 31 30 31 14 16 18 9 24 9 24 9 24 10 22 10 22 10 22 6 25 6 25 15 30 15 30 26 26 27 28 2 2 -175.6932 -54.787 63.655 -16.5847 -148.6016 -138.1796 89.8034 102.1467 -29.8703 -26.8713 92.4724 -22.2246 -41.7521 -156.4492 -135.9617 -18.5986 -2.5255 114.8376 5.2084 119.1641 43.7764 -62.9779 -69.9011 -176.6554 -46.1673 -165.2078 62.0968 60.6777 -66.1554 162.8825 36.0494 -74.7559 158.411 -13.6985 103.9595 115.4629 -126.8791 -109.9692 7.6889 -78.4105 164.6002 41.2804 -75.709 66.0761 -37.1948 -174.2489 82.4802 24.7277 -97.6368 -144.196 -22.4352 52.1844 -173.6276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00062 0.00077 0.00094 0.00118 0.00227 0.00257 0.00316 0.00369 0.00496 0.00509 0.00548 0.00555 0.00585 0.00651 0.00729 0.00869 0.00893 0.00992 0.01075 0.01149 0.01197 0.01245 0.01367 0.01436 0.01513 0.01578 0.01658 0.01699 0.01735 0.01871 0.02036 0.02168 0.02269 0.02305 0.02429 0.02541 0.02724 0.02836 0.02988 0.03317 0.03579 0.03778 0.04123 0.04389 0.04930 0.05306 0.05607 0.06273 0.06580 0.06905 0.07593 0.07690 0.08548 0.08854 0.09334 0.09449 0.09917 0.10747 0.12166 0.14052 0.18099 0.19164 0.23832 0.26575 0.28357 0.30454 0.34186 0.38936 0.39059 0.43524 0.44165 0.46784 0.47709 0.48218 0.48666 0.49371 0.49592 0.50008 0.50092 0.50532 0.52470 0.53971 0.54117 0.54153 0.54358 1.21155 Angle between quadratic step and forces= 78.94 degrees. 1 2 3 0.00267493 0.00000540 0.00000000 0.00000589 0.00000086 0.00000086 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 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 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 2.65628 2.62960 2.69445 2.81706 3.41464 1.94601 1.98045 2.85137 2.75217 1.83417 1.81736 1.83387 1.84355 1.87132 3.52692 1.88291 1.81837 3.41667 3.13828 3.26071 1.84967 3.29856 1.81639 3.45125 1.83843 3.64955 1.85987 1.83551 1.81818 1.84193 1.82516 1.84887 1.94332 1.90937 1.88484 1.90748 1.91686 1.90145 2.23134 2.03813 2.03408 1.91056 1.92723 1.83515 1.86881 2.83136 1.76932 2.14916 1.64368 1.86573 1.86718 2.12527 1.86266 2.08152 1.88423 1.85839 1.80388 2.24657 1.90788 1.82038 2.08375 2.76620 1.94307 1.91523 1.86908 2.20502 1.77343 1.87139 2.68730 1.78046 1.89729 1.80997 3.18382 3.15540 3.00370 2.85944 2.89077 2.98650 2.78643 3.21785 3.10082 3.18582 3.11426 3.23063 3.22103 3.13187 -3.06642 -0.95621 1.11099 -0.28946 -2.59359 -2.41169 1.56737 1.78280 -0.52133 -0.46899 1.61395 -0.38789 -0.72871 -2.73055 -2.37298 -0.32461 -0.04408 2.00429 0.09090 2.07981 0.76404 -1.09917 -1.22001 -3.08322 -0.80577 -2.88342 1.08379 1.05903 -1.15463 2.84284 0.62918 -1.30474 2.76479 -0.23908 1.81444 2.01521 -2.21446 -1.91932 0.13420 -1.36852 2.87282 0.72048 -1.32137 1.15325 -0.64917 -3.04122 1.43955 0.43158 -1.70408 -2.51669 -0.39157 0.91079 -3.03037 -0.00003 -0.00001 0.00006 -0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00008 0.00050 -0.00017 0.00102 -0.00030 0.00024 0.00103 -0.00075 -0.00003 -0.00001 0.00003 0.00007 -0.00000 -0.00142 0.00004 0.00000 -0.00025 -0.00014 0.00018 0.00001 -0.00078 -0.00000 0.00066 -0.00004 0.00062 0.00005 -0.00005 -0.00000 -0.00007 0.00002 -0.00002 0.00018 -0.00007 0.00022 -0.00019 0.00000 -0.00016 -0.00191 0.00029 0.00002 -0.00024 -0.00010 0.00058 -0.00008 0.00132 -0.00013 -0.00073 0.00000 0.00002 -0.00013 0.00086 0.00012 0.00118 0.00005 -0.00013 0.00016 -0.00059 -0.00046 0.00001 -0.00023 -0.00140 0.00055 -0.00010 0.00009 0.00007 0.00101 -0.00010 0.00157 -0.00081 0.00054 -0.00011 -0.00006 0.00001 0.00019 0.00032 -0.00029 0.00028 -0.00039 0.00036 -0.00058 -0.00065 -0.00034 0.00025 -0.00010 0.00077 0.00109 0.00092 0.00083 -0.00136 -0.00133 -0.00173 -0.00170 -0.00140 -0.00137 -0.00076 0.00202 0.00199 0.00204 0.00201 0.00044 0.00075 0.00032 0.00062 -0.00773 -0.00715 -0.00067 -0.00041 -0.00083 -0.00057 0.00686 0.00739 0.00671 0.00259 0.00097 0.00243 0.00080 0.00291 0.00129 -0.00007 -0.00054 -0.00086 -0.00132 -0.00007 -0.00053 -0.00178 -0.00208 -0.00072 -0.00102 -0.00149 -0.00058 -0.00224 -0.00133 -0.00496 -0.00421 0.00479 0.00569 -0.00046 0.00020 -0.00029 -0.00008 0.00050 -0.00017 0.00102 -0.00030 0.00024 0.00103 -0.00075 -0.00003 -0.00001 0.00003 0.00007 -0.00000 -0.00142 0.00004 0.00000 -0.00025 -0.00014 0.00018 0.00001 -0.00078 -0.00000 0.00066 -0.00004 0.00062 0.00005 -0.00005 -0.00000 -0.00007 0.00002 -0.00002 0.00018 -0.00007 0.00022 -0.00019 0.00000 -0.00016 -0.00191 0.00029 0.00002 -0.00024 -0.00010 0.00058 -0.00008 0.00132 -0.00013 -0.00073 0.00000 0.00002 -0.00013 0.00086 0.00012 0.00118 0.00005 -0.00013 0.00016 -0.00059 -0.00046 0.00001 -0.00023 -0.00140 0.00055 -0.00010 0.00009 0.00007 0.00101 -0.00010 0.00157 -0.00081 0.00054 -0.00011 -0.00006 0.00001 0.00019 0.00032 -0.00029 0.00028 -0.00039 0.00036 -0.00058 -0.00065 -0.00034 0.00025 -0.00010 0.00077 0.00109 0.00092 0.00082 -0.00136 -0.00133 -0.00173 -0.00170 -0.00140 -0.00137 -0.00077 0.00202 0.00198 0.00204 0.00201 0.00044 0.00075 0.00032 0.00062 -0.00773 -0.00715 -0.00067 -0.00041 -0.00083 -0.00057 0.00686 0.00739 0.00671 0.00260 0.00097 0.00243 0.00080 0.00291 0.00129 -0.00007 -0.00054 -0.00086 -0.00132 -0.00007 -0.00053 -0.00178 -0.00208 -0.00072 -0.00102 -0.00149 -0.00058 -0.00224 -0.00133 -0.00496 -0.00421 0.00479 0.00569 -0.00047 0.00020 2.65599 2.62952 2.69494 2.81688 3.41567 1.94572 1.98069 2.85240 2.75142 1.83413 1.81734 1.83390 1.84363 1.87132 3.52550 1.88295 1.81837 3.41641 3.13814 3.26089 1.84968 3.29778 1.81639 3.45191 1.83839 3.65016 1.85992 1.83546 1.81818 1.84186 1.82518 1.84885 1.94350 1.90930 1.88506 1.90729 1.91686 1.90129 2.22943 2.03842 2.03409 1.91032 1.92712 1.83572 1.86873 2.83267 1.76919 2.14842 1.64368 1.86575 1.86705 2.12613 1.86277 2.08270 1.88428 1.85826 1.80404 2.24598 1.90742 1.82039 2.08353 2.76479 1.94362 1.91513 1.86917 2.20509 1.77444 1.87129 2.68887 1.77965 1.89783 1.80986 3.18376 3.15542 3.00388 2.85976 2.89049 2.98678 2.78604 3.21820 3.10024 3.18517 3.11393 3.23089 3.22093 3.13264 -3.06534 -0.95529 1.11181 -0.29082 -2.59492 -2.41342 1.56567 1.78139 -0.52270 -0.46976 1.61596 -0.38591 -0.72667 -2.72854 -2.37254 -0.32386 -0.04376 2.00492 0.08317 2.07266 0.76337 -1.09958 -1.22083 -3.08379 -0.79891 -2.87603 1.09050 1.06162 -1.15366 2.84526 0.62998 -1.30182 2.76608 -0.23916 1.81390 2.01435 -2.21578 -1.91939 0.13367 -1.37030 2.87074 0.71976 -1.32239 1.15176 -0.64975 -3.04346 1.43822 0.42662 -1.70829 -2.51191 -0.38587 0.91032 -3.03017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.012721 0.002678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.828832e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1090.1231687907 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) -0.0337357620 0.000000 1.405643 0.000000 1.391522 2.309977 0.000000 1.425841 2.310891 2.297887 0.000000 1.490722 2.343642 2.359201 2.373906 0.000000 2.160065 2.446065 3.200180 3.005053 1.029786 0.000000 2.171843 3.245570 2.914476 2.524058 1.048009 1.696501 0.000000 2.963204 4.137212 1.862636 3.334350 3.447979 4.450883 3.502107 0.000000 5.864732 6.228988 6.883559 6.115915 4.533540 3.922000 4.152062 7.579883 0.000000 2.841215 3.143799 4.061033 1.879607 3.186424 3.305554 3.154792 5.134240 5.438037 0.000000 3.426534 4.585655 4.028733 3.289697 2.503854 3.003395 1.456388 4.070962 4.032099 3.597024 0.000000 3.855085 4.857918 4.683725 3.502498 2.976393 3.239860 2.016017 4.904832 3.610571 3.280740 0.975566 0.000000 4.751144 5.361250 5.887336 4.211043 4.014915 3.875282 3.357496 6.470101 3.267473 3.071013 2.811179 1.866364 0.000000 4.239583 4.702725 5.469366 3.592331 3.759413 3.605903 3.294335 6.255471 3.829634 2.183061 3.096971 2.282468 0.996395 0.000000 3.458099 4.749558 3.858164 3.067790 2.920859 3.627894 1.963499 3.597368 4.994350 3.628827 0.990262 1.581034 3.318112 3.488818 0.000000 5.579355 6.200949 6.688174 4.881739 4.931562 4.831453 4.228883 7.164795 3.853986 3.618355 3.497632 2.524415 0.962240 1.573563 3.859248 0.000000 5.344263 5.588764 6.483457 5.525216 4.142495 3.450102 3.860449 7.353935 0.961705 4.678173 3.910855 3.399376 2.764553 3.134729 4.835656 3.426460 0.000000 5.124654 5.515098 6.285010 5.068090 4.025159 3.510699 3.569579 7.049881 1.557121 4.099794 3.377146 2.691417 1.808022 2.305223 4.224730 2.454954 0.978801 0.000000 3.766132 5.020515 2.798280 3.907232 4.106695 5.129330 3.938762 0.970600 7.915987 5.616894 4.177838 5.027866 6.692071 6.573410 3.556397 7.304998 7.759784 7.386409 0.000000 4.450320 5.598025 3.323294 4.581768 4.951744 5.967119 4.865399 1.547646 8.868261 6.352236 5.132355 5.968030 7.605256 7.448210 4.476740 8.197137 8.703440 8.334141 0.961193 0.000000 3.600227 3.728831 4.901432 2.815107 3.680984 3.556136 3.605872 6.009767 5.033844 0.970442 3.930697 3.405557 2.650600 1.660706 4.126037 3.126993 4.201958 3.608001 6.481849 7.254269 0.000000 3.587492 3.360137 4.951191 3.110535 3.688079 3.355633 3.855771 6.297813 5.045296 1.534466 4.453181 4.005057 3.242496 2.300032 4.762262 3.809121 4.144287 3.753643 6.883759 7.640999 0.972853 0.000000 3.490352 3.290444 4.606398 4.201680 2.536533 1.508880 3.012307 5.951980 3.311494 3.925064 4.038669 3.997397 4.032858 3.785082 4.813555 4.953191 2.720293 3.112882 6.634959 7.472796 3.813745 3.350148 0.000000 4.128131 4.117867 5.272487 4.634309 3.012669 2.079829 3.171499 6.441621 2.369140 4.100887 3.870461 3.660405 3.471679 3.409424 4.742532 4.349235 1.745522 2.249106 7.025419 7.914763 3.824889 3.487380 0.984201 0.000000 3.601172 3.096930 4.829302 4.170721 3.007798 2.051811 3.557650 6.342851 3.902298 3.644481 4.597347 4.448898 4.189528 3.741564 5.284015 5.051958 3.146177 3.448782 7.071717 7.873903 3.436246 2.772612 0.971311 1.572885 0.000000 3.624445 2.716681 4.896692 3.814533 3.800021 3.203753 4.411234 6.587133 5.518055 3.038435 5.450129 5.235301 4.760867 3.964461 5.873573 5.475051 4.636977 4.645696 7.361379 8.054397 2.858703 1.931257 2.824862 3.368808 1.938242 0.000000 4.427634 3.351851 5.623713 4.608389 4.710983 4.103490 5.363128 7.374124 6.269248 3.806615 6.410213 6.176081 5.587926 4.766698 6.817465 6.241116 5.374049 5.435240 8.178050 8.824873 3.574974 2.618695 3.593996 4.132967 2.651796 0.962141 0.000000 2.890955 1.806952 4.065590 3.249461 3.331655 2.911276 4.080345 5.825562 5.895865 2.964053 5.262405 5.210998 5.069501 4.278881 5.593787 5.839694 5.081646 5.066571 6.647570 7.285746 3.099266 2.331841 2.934564 3.660992 2.236805 0.974708 1.559202 0.000000 3.697184 5.031703 3.716422 2.967619 3.830132 4.718311 3.172536 3.029351 6.669600 3.952227 2.690531 3.146214 4.569500 4.502261 1.725495 4.957213 6.419779 5.762173 2.764627 3.493021 4.682525 5.386378 6.053394 6.153264 6.374311 6.533761 7.408423 6.100659 0.000000 3.135467 4.369677 3.284677 2.175546 3.572413 4.431464 3.104870 3.006007 6.747179 3.238518 2.965224 3.304168 4.475479 4.199145 2.145667 4.902034 6.366175 5.715141 2.994581 3.666306 4.059661 4.729416 5.749100 5.940397 5.938304 5.854840 6.684801 5.390938 0.965836 0.000000 3.705219 5.075948 3.364167 3.261451 3.911359 4.891324 3.384763 2.257520 7.140905 4.588152 3.127761 3.787877 5.360350 5.292448 2.239965 5.825897 6.941579 6.378028 1.826322 2.540749 5.386285 5.993559 6.325204 6.522316 6.704032 6.920691 7.787326 6.377948 0.978381 1.528982 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:-.9946,-1.2404,-.1269;-.2725,-2.4425,-.0309;-2.2963,-1.4651,-.5646;-1.0298,-.6058,1.1495;-.2837,-.3517,-1.0897;.6912,-.5963,-1.3139;-.3538,.6793,-.9151;-3.7185,-.2848,-.7962;3.3206,2.2046,-2.1031;.6093,-.1784,1.9641;-.4262,2.103,-.6169;.338,2.3767,-.0757;1.9524,2.3532,.8604;1.871,1.5015,1.3711;-1.234,2.2087,-.0539;2.2047,3.0346,1.4912;3.3729,1.5734,-1.3795;2.9493,1.9967,-.6053;-4.2831,.5,-.7104;-5.1841,.1787,-.6165;1.5492,.0342,2.0791;2.0153,-.7599,1.765;2.1543,-.8504,-1.581;2.6697,-.0119,-1.5777;2.5224,-1.4144,-.8811;2.32,-2.3928,.7798;2.8023,-3.1649,1.0911;1.4082,-2.6797,.5889;-2.5943,1.9091,.9645;-2.3105,1.1263,1.4538;-3.3333,1.5824,.4129; 0.5833216 0.3709111 0.2982551 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= 1.53D-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 -1012.99305564378 -1012.99305564 1 1.009881905944e+03 -4.582050518895e+03 1.469086124278e+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 80.45% 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= 4.40D+01 9.57D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.75D+00 2.02D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.85D-02 1.61D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 9.00D-05 9.69D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.57D-07 2.43D-05. 69 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.49D-10 1.27D-06. 5 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.20D-13 3.11D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.14D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.621 -0.307 94.887 -0.260 0.381 83.589 112.942 -0.612 112.327 0.683 0.280 102.546 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9720.900S Fri Sep 30 00:20:41 2022 -24.66358 -24.66353 -24.65555 -19.16951 -19.16635 -19.15623 -19.14323 -19.14099 -19.13730 -19.13726 -19.13331 -19.12369 -6.88121 -1.21865 -1.17704 -1.17271 -1.06912 -1.05914 -1.04930 -1.03594 -1.03051 -1.02739 -1.02245 -1.01927 -1.00743 -0.60785 -0.59185 -0.58671 -0.57377 -0.55978 -0.55740 -0.55525 -0.55142 -0.54775 -0.54155 -0.52803 -0.51861 -0.51333 -0.45823 -0.45241 -0.44818 -0.43664 -0.43242 -0.42375 -0.42113 -0.41323 -0.40799 -0.40554 -0.39970 -0.38850 -0.38547 -0.38044 -0.37273 -0.36264 -0.35415 -0.34246 -0.33911 -0.33657 -0.33283 -0.32950 -0.31841 -0.01997 0.00109 0.00784 0.02759 0.04375 0.05031 0.05418 0.06816 0.08883 0.08983 0.09880 0.10152 0.10684 0.12045 0.12429 0.12954 0.13686 0.14021 0.14886 0.14952 0.15685 0.15922 0.16920 0.17072 0.17271 0.17964 0.18416 0.19045 0.19834 0.20257 0.20668 0.21342 0.21649 0.22301 0.23003 0.23429 0.23558 0.24040 0.24255 0.24836 0.24883 0.25672 0.26181 0.26594 0.26864 0.27776 0.27905 0.28112 0.28694 0.29327 0.30132 0.30700 0.31685 0.31930 0.33020 0.34221 0.34515 0.35277 0.36309 0.37534 0.37665 0.38234 0.39570 0.39993 0.40948 0.42162 0.42347 0.44010 0.46260 0.47578 0.48197 0.48801 0.49874 0.50540 0.50674 0.52756 0.53746 0.53997 0.54553 0.56381 0.57102 0.57626 0.58415 0.58858 0.59841 0.61023 0.62080 0.62489 0.63025 0.63906 0.64126 0.65948 0.66744 0.68733 0.70537 0.78296 0.90922 0.92524 0.94217 0.94650 0.95822 0.96225 0.97457 0.98054 0.99344 0.99732 1.00639 1.01371 1.01801 1.02153 1.02712 1.04229 1.04695 1.05523 1.06118 1.07096 1.07241 1.08462 1.09063 1.09641 1.09888 1.12073 1.13746 1.16555 1.19114 1.22870 1.24621 1.24831 1.26583 1.27253 1.27819 1.28741 1.29634 1.31194 1.31737 1.32120 1.33168 1.34201 1.34864 1.35155 1.36016 1.37154 1.37641 1.38115 1.39205 1.40479 1.40667 1.41353 1.42739 1.44253 1.44711 1.44978 1.46215 1.48701 1.49224 1.49679 1.50135 1.52821 1.53334 1.54876 1.55729 1.57615 1.57989 1.59450 1.61363 1.61779 1.64058 1.64921 1.67466 1.69302 1.70189 1.71235 1.72188 1.73090 1.75657 1.78145 1.78875 1.80165 1.81575 1.85864 1.89838 1.97592 1.99051 2.00248 2.00497 2.01211 2.03526 2.07228 2.10678 2.14177 2.14616 2.21518 2.22447 2.23135 2.24370 2.27015 2.27221 2.29102 2.30207 2.31010 2.34015 2.34472 2.37432 2.37601 2.41231 2.43714 2.45725 2.46537 2.49429 2.52162 2.56987 2.62419 2.64573 2.65473 2.66927 2.68650 2.69643 2.71560 2.74837 2.78001 2.81295 2.82209 2.87847 2.90067 3.04482 3.05878 3.08464 3.09619 3.10824 3.11451 3.11929 3.12731 3.13717 3.14637 3.15693 3.17209 3.17511 3.18477 3.19472 3.23616 3.24200 3.27968 3.28670 3.29025 3.30136 3.30943 3.31279 3.31354 3.34379 3.35246 3.47673 3.63747 3.66546 3.67655 3.69361 3.70447 3.71347 3.71692 3.73467 3.77281 3.78572 3.79962 3.80934 3.81707 3.82670 3.84841 3.86888 3.87217 3.88484 3.89950 3.90059 3.90802 3.91568 3.91818 3.93443 3.93730 3.95052 3.96700 4.07871 4.22528 4.24003 4.36747 4.64622 4.66283 4.95980 4.96398 4.97095 4.97924 5.00651 5.01924 5.02526 5.07662 5.10060 5.34229 5.36661 5.37026 5.37382 5.38855 5.41600 5.43262 5.46003 5.58217 5.62054 5.63152 5.63650 5.63960 5.65030 5.66441 5.68972 5.70697 5.82142 6.32550 6.32630 6.38914 6.41912 6.43573 6.47424 6.52681 6.61642 6.71416 14.55182 49.86153 49.87116 49.87901 49.88185 49.89835 49.91034 49.92581 49.94554 49.96897 66.82244 66.84409 66.84883 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 1.031254 -0.416140 -0.356457 -0.444164 -0.924535 0.541188 0.536173 0.304262 0.266492 0.255709 -0.733826 0.373646 -0.725962 0.387310 0.402719 0.305283 -0.642543 0.369857 -0.617281 0.282695 -0.563876 0.344194 -0.686114 0.412713 0.328833 -0.667515 0.323099 0.290562 -0.606107 0.256439 0.372088 -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 1.031254 -0.416140 -0.356457 -0.444164 0.152827 0.042539 -0.033369 -0.006194 -0.030324 0.036028 0.055433 -0.053854 0.022420 0.00000 1.05773659e+00 -5.48693533e-02 7.00740076e-01 1.00621272e+02 -3.07330422e-01 9.48867034e+01 -2.60164198e-01 3.81141124e-01 8.35885873e+01 -4.5683 -0.0012 -0.0012 -0.0011 2.0754 3.0131 25.7100 42.2664 45.0543 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 25.7089 42.2644 45.0539 58.8984 64.2756 71.1251 79.5861 85.5239 94.5523 105.7848 113.4873 142.6827 161.6977 163.6553 181.1856 184.5975 194.7178 201.8095 220.5879 227.7206 247.8016 254.7319 272.4086 280.3138 294.2675 307.9285 316.7562 329.9008 356.8646 366.7352 382.1245 401.1655 419.8643 426.0332 474.5518 483.4740 502.6721 512.9485 517.2067 526.1734 556.2545 566.9427 597.4689 665.1276 669.6199 695.9644 724.2602 740.6173 763.5937 774.2341 841.3829 903.6171 934.2103 964.7996 1012.9636 1028.0497 1047.4709 1091.1332 1211.3255 1387.6163 1620.8843 1629.7593 1643.3576 1660.6064 1684.4283 1692.4767 1701.2441 1714.0281 1815.5692 2307.4146 2650.6618 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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 -1012.9930556 9.16E-10 1.977E-5 0.2414261 0.2666034 -1012.7264523 -1012.7255081 -1012.805803 -5.2765061,-0.208952,5.4854581,5.3789079,-0.9048063,-2.0939094 C01 [X(B1F3H18O9)] 0.1626684 -0.4521991 -1.1755462 1.7723891 0.0757512 0.0177965 0.0967677 1.7960404 -0.1166379 0.0233124 -0.0656505 2.1203617 -0.7722953 -0.2689656 -0.2358345 -0.2929001 -0.6497438 -0.1780431 -0.2385489 -0.1699967 -0.7975506 -0.4974149 -0.0403164 0.0079381 -0.0508354 -0.4585166 -0.0457205 -0.0167379 -0.0246264 -1.3044168 -0.9251671 0.1678778 0.0851635 0.1822808 -0.5842046 -0.0573141 0.0966463 -0.0517518 -0.6958316 -1.1171477 -0.1888977 -0.2666608 -0.2297425 -1.0374943 0.303817 -0.1955535 0.2755236 -1.0713793 0.5111167 -0.1414153 0.479571 -0.1105772 0.2899655 -0.1403958 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EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.833,-.7549,1.0699;-1.8603,-1.4826,.4446;-1.0121,-.709,2.4491;.4233,-1.3627,.7779;-.843,.6277,.5124;-1.3578,.7691,-.3682;.0818,1.1177,.459;.0552,.0266,3.7866;-.1422,3.4244,-2.9862;.9172,-1.5367,-1.0272;1.3877,1.7531,.3491;1.7715,1.5921,-.5332;1.9883,1.0429,-2.3037;1.6376,.1111,-2.2648;1.9605,1.2824,1.0056;2.8448,1.0014,-2.7404;-.2209,2.4785,-3.141;.6501,2.0851,-2.9297;.8316,.3749,4.2537;.8115,-.0046,5.1366;.9675,-1.3823,-1.984;.0687,-1.5703,-2.3053;-2.0009,.9969,-1.714;-1.4426,1.5725,-2.2847;-2.1027,.1489,-2.1766;-1.8514,-1.7713,-2.2567;-2.3678,-2.4309,-2.73;-2.0102,-1.909,-1.305;2.5922,.141,2.135;2.2112,-.6878,1.8176;2.1558,.2805,2.9995; 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 CONF43 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 1090.1231687907 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) -0.0337357620 0.000000 1.405643 0.000000 1.391522 2.309977 0.000000 1.425841 2.310891 2.297887 0.000000 1.490722 2.343642 2.359201 2.373906 0.000000 2.160065 2.446065 3.200180 3.005053 1.029786 0.000000 2.171843 3.245570 2.914476 2.524058 1.048009 1.696501 0.000000 2.963204 4.137212 1.862636 3.334350 3.447979 4.450883 3.502107 0.000000 5.864732 6.228988 6.883559 6.115915 4.533540 3.922000 4.152062 7.579883 0.000000 2.841215 3.143799 4.061033 1.879607 3.186424 3.305554 3.154792 5.134240 5.438037 0.000000 3.426534 4.585655 4.028733 3.289697 2.503854 3.003395 1.456388 4.070962 4.032099 3.597024 0.000000 3.855085 4.857918 4.683725 3.502498 2.976393 3.239860 2.016017 4.904832 3.610571 3.280740 0.975566 0.000000 4.751144 5.361250 5.887336 4.211043 4.014915 3.875282 3.357496 6.470101 3.267473 3.071013 2.811179 1.866364 0.000000 4.239583 4.702725 5.469366 3.592331 3.759413 3.605903 3.294335 6.255471 3.829634 2.183061 3.096971 2.282468 0.996395 0.000000 3.458099 4.749558 3.858164 3.067790 2.920859 3.627894 1.963499 3.597368 4.994350 3.628827 0.990262 1.581034 3.318112 3.488818 0.000000 5.579355 6.200949 6.688174 4.881739 4.931562 4.831453 4.228883 7.164795 3.853986 3.618355 3.497632 2.524415 0.962240 1.573563 3.859248 0.000000 5.344263 5.588764 6.483457 5.525216 4.142495 3.450102 3.860449 7.353935 0.961705 4.678173 3.910855 3.399376 2.764553 3.134729 4.835656 3.426460 0.000000 5.124654 5.515098 6.285010 5.068090 4.025159 3.510699 3.569579 7.049881 1.557121 4.099794 3.377146 2.691417 1.808022 2.305223 4.224730 2.454954 0.978801 0.000000 3.766132 5.020515 2.798280 3.907232 4.106695 5.129330 3.938762 0.970600 7.915987 5.616894 4.177838 5.027866 6.692071 6.573410 3.556397 7.304998 7.759784 7.386409 0.000000 4.450320 5.598025 3.323294 4.581768 4.951744 5.967119 4.865399 1.547646 8.868261 6.352236 5.132355 5.968030 7.605256 7.448210 4.476740 8.197137 8.703440 8.334141 0.961193 0.000000 3.600227 3.728831 4.901432 2.815107 3.680984 3.556136 3.605872 6.009767 5.033844 0.970442 3.930697 3.405557 2.650600 1.660706 4.126037 3.126993 4.201958 3.608001 6.481849 7.254269 0.000000 3.587492 3.360137 4.951191 3.110535 3.688079 3.355633 3.855771 6.297813 5.045296 1.534466 4.453181 4.005057 3.242496 2.300032 4.762262 3.809121 4.144287 3.753643 6.883759 7.640999 0.972853 0.000000 3.490352 3.290444 4.606398 4.201680 2.536533 1.508880 3.012307 5.951980 3.311494 3.925064 4.038669 3.997397 4.032858 3.785082 4.813555 4.953191 2.720293 3.112882 6.634959 7.472796 3.813745 3.350148 0.000000 4.128131 4.117867 5.272487 4.634309 3.012669 2.079829 3.171499 6.441621 2.369140 4.100887 3.870461 3.660405 3.471679 3.409424 4.742532 4.349235 1.745522 2.249106 7.025419 7.914763 3.824889 3.487380 0.984201 0.000000 3.601172 3.096930 4.829302 4.170721 3.007798 2.051811 3.557650 6.342851 3.902298 3.644481 4.597347 4.448898 4.189528 3.741564 5.284015 5.051958 3.146177 3.448782 7.071717 7.873903 3.436246 2.772612 0.971311 1.572885 0.000000 3.624445 2.716681 4.896692 3.814533 3.800021 3.203753 4.411234 6.587133 5.518055 3.038435 5.450129 5.235301 4.760867 3.964461 5.873573 5.475051 4.636977 4.645696 7.361379 8.054397 2.858703 1.931257 2.824862 3.368808 1.938242 0.000000 4.427634 3.351851 5.623713 4.608389 4.710983 4.103490 5.363128 7.374124 6.269248 3.806615 6.410213 6.176081 5.587926 4.766698 6.817465 6.241116 5.374049 5.435240 8.178050 8.824873 3.574974 2.618695 3.593996 4.132967 2.651796 0.962141 0.000000 2.890955 1.806952 4.065590 3.249461 3.331655 2.911276 4.080345 5.825562 5.895865 2.964053 5.262405 5.210998 5.069501 4.278881 5.593787 5.839694 5.081646 5.066571 6.647570 7.285746 3.099266 2.331841 2.934564 3.660992 2.236805 0.974708 1.559202 0.000000 3.697184 5.031703 3.716422 2.967619 3.830132 4.718311 3.172536 3.029351 6.669600 3.952227 2.690531 3.146214 4.569500 4.502261 1.725495 4.957213 6.419779 5.762173 2.764627 3.493021 4.682525 5.386378 6.053394 6.153264 6.374311 6.533761 7.408423 6.100659 0.000000 3.135467 4.369677 3.284677 2.175546 3.572413 4.431464 3.104870 3.006007 6.747179 3.238518 2.965224 3.304168 4.475479 4.199145 2.145667 4.902034 6.366175 5.715141 2.994581 3.666306 4.059661 4.729416 5.749100 5.940397 5.938304 5.854840 6.684801 5.390938 0.965836 0.000000 3.705219 5.075948 3.364167 3.261451 3.911359 4.891324 3.384763 2.257520 7.140905 4.588152 3.127761 3.787877 5.360350 5.292448 2.239965 5.825897 6.941579 6.378028 1.826322 2.540749 5.386285 5.993559 6.325204 6.522316 6.704032 6.920691 7.787326 6.377948 0.978381 1.528982 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:-.9946,-1.2404,-.1269;-.2725,-2.4425,-.0309;-2.2963,-1.4651,-.5646;-1.0298,-.6058,1.1495;-.2837,-.3517,-1.0897;.6912,-.5963,-1.3139;-.3538,.6793,-.9151;-3.7185,-.2848,-.7962;3.3206,2.2046,-2.1031;.6093,-.1784,1.9641;-.4262,2.103,-.6169;.338,2.3767,-.0757;1.9524,2.3532,.8604;1.871,1.5015,1.3711;-1.234,2.2087,-.0539;2.2047,3.0346,1.4912;3.3729,1.5734,-1.3795;2.9493,1.9967,-.6053;-4.2831,.5,-.7104;-5.1841,.1787,-.6165;1.5492,.0342,2.0791;2.0153,-.7599,1.765;2.1543,-.8504,-1.581;2.6697,-.0119,-1.5777;2.5224,-1.4144,-.8811;2.32,-2.3928,.7798;2.8023,-3.1649,1.0911;1.4082,-2.6797,.5889;-2.5943,1.9091,.9645;-2.3105,1.1263,1.4538;-3.3333,1.5824,.4129; 0.5833216 0.3709111 0.2982551 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= 1.53D-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 -1012.99305564383 -1012.99305564 1 1.009881902938e+03 -4.582050518931e+03 1.469086127320e+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. PT89.800S Fri Sep 30 00:20:52 2022 -24.66358 -24.66353 -24.65555 -19.16951 -19.16635 -19.15623 -19.14323 -19.14099 -19.13730 -19.13726 -19.13331 -19.12369 -6.88121 -1.21865 -1.17704 -1.17271 -1.06912 -1.05914 -1.04930 -1.03594 -1.03051 -1.02739 -1.02245 -1.01927 -1.00743 -0.60785 -0.59185 -0.58671 -0.57377 -0.55978 -0.55740 -0.55525 -0.55142 -0.54775 -0.54155 -0.52803 -0.51861 -0.51333 -0.45823 -0.45241 -0.44818 -0.43664 -0.43242 -0.42375 -0.42113 -0.41323 -0.40799 -0.40554 -0.39970 -0.38850 -0.38547 -0.38044 -0.37273 -0.36264 -0.35415 -0.34246 -0.33911 -0.33657 -0.33283 -0.32950 -0.31841 -0.01997 0.00109 0.00784 0.02759 0.04375 0.05031 0.05418 0.06816 0.08883 0.08983 0.09880 0.10152 0.10684 0.12045 0.12429 0.12954 0.13686 0.14021 0.14886 0.14952 0.15685 0.15922 0.16920 0.17072 0.17271 0.17964 0.18416 0.19045 0.19834 0.20257 0.20668 0.21342 0.21649 0.22301 0.23003 0.23429 0.23558 0.24040 0.24255 0.24836 0.24883 0.25672 0.26181 0.26594 0.26864 0.27776 0.27905 0.28112 0.28694 0.29327 0.30132 0.30700 0.31685 0.31930 0.33020 0.34221 0.34515 0.35277 0.36309 0.37534 0.37665 0.38234 0.39570 0.39993 0.40948 0.42162 0.42347 0.44010 0.46260 0.47578 0.48197 0.48801 0.49874 0.50540 0.50674 0.52756 0.53746 0.53997 0.54553 0.56381 0.57102 0.57626 0.58415 0.58858 0.59841 0.61023 0.62080 0.62489 0.63025 0.63906 0.64126 0.65948 0.66744 0.68733 0.70537 0.78296 0.90922 0.92524 0.94217 0.94650 0.95822 0.96225 0.97457 0.98054 0.99344 0.99732 1.00639 1.01371 1.01801 1.02153 1.02712 1.04229 1.04695 1.05523 1.06118 1.07096 1.07241 1.08462 1.09063 1.09641 1.09888 1.12073 1.13746 1.16555 1.19114 1.22870 1.24621 1.24831 1.26583 1.27253 1.27819 1.28741 1.29634 1.31194 1.31737 1.32120 1.33168 1.34201 1.34864 1.35155 1.36016 1.37154 1.37641 1.38115 1.39205 1.40479 1.40667 1.41353 1.42739 1.44253 1.44711 1.44978 1.46215 1.48701 1.49224 1.49679 1.50135 1.52821 1.53334 1.54876 1.55729 1.57615 1.57989 1.59450 1.61363 1.61779 1.64058 1.64921 1.67466 1.69302 1.70189 1.71235 1.72188 1.73090 1.75657 1.78145 1.78875 1.80165 1.81575 1.85864 1.89838 1.97592 1.99051 2.00248 2.00497 2.01211 2.03526 2.07228 2.10678 2.14177 2.14616 2.21518 2.22447 2.23135 2.24370 2.27015 2.27221 2.29102 2.30207 2.31010 2.34015 2.34472 2.37432 2.37601 2.41231 2.43714 2.45725 2.46537 2.49429 2.52162 2.56987 2.62419 2.64573 2.65473 2.66927 2.68650 2.69643 2.71560 2.74837 2.78001 2.81295 2.82209 2.87847 2.90067 3.04482 3.05878 3.08464 3.09619 3.10824 3.11451 3.11929 3.12731 3.13717 3.14637 3.15693 3.17209 3.17511 3.18477 3.19472 3.23616 3.24200 3.27968 3.28670 3.29025 3.30136 3.30943 3.31279 3.31354 3.34379 3.35246 3.47673 3.63747 3.66546 3.67655 3.69361 3.70447 3.71347 3.71692 3.73467 3.77281 3.78572 3.79962 3.80934 3.81707 3.82670 3.84841 3.86888 3.87217 3.88484 3.89950 3.90059 3.90802 3.91568 3.91818 3.93443 3.93730 3.95052 3.96700 4.07871 4.22528 4.24003 4.36747 4.64622 4.66283 4.95980 4.96398 4.97095 4.97924 5.00651 5.01924 5.02526 5.07662 5.10060 5.34229 5.36661 5.37026 5.37382 5.38855 5.41600 5.43262 5.46003 5.58217 5.62054 5.63152 5.63650 5.63960 5.65030 5.66441 5.68972 5.70697 5.82142 6.32550 6.32630 6.38914 6.41912 6.43573 6.47424 6.52681 6.61642 6.71416 14.55182 49.86153 49.87116 49.87901 49.88185 49.89835 49.91034 49.92581 49.94554 49.96897 66.82244 66.84409 66.84883 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 1.031255 -0.416140 -0.356457 -0.444164 -0.924534 0.541188 0.536173 0.304262 0.266492 0.255709 -0.733826 0.373647 -0.725962 0.387310 0.402719 0.305283 -0.642543 0.369857 -0.617281 0.282695 -0.563876 0.344194 -0.686114 0.412713 0.328833 -0.667514 0.323099 0.290562 -0.606107 0.256439 0.372088 -0.00000 2.6885 -0.1395 1.7811 3.2280 -68.9941 -72.5587 -85.1289 4.0893 2.5906 -4.3500 6.5665 3.0019 -9.5683 4.0893 2.5906 -4.3500 -86.2380 -15.1403 -3.4117 78.5667 -28.6284 7.0382 12.8262 9.3008 21.4605 -13.3275 -1988.1613 -1152.8193 -685.8021 35.9496 75.8442 21.0997 -38.2591 -37.8857 -29.2283 -532.9531 -520.8557 -287.5573 -48.1787 55.9718 68.9532 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-228 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9930556 RMSD=1.453e-09 Dipole=0.1626685,-0.4521988,-1.1755465 Quadrupole=-5.2765062,-0.2089531,5.4854593,5.3789056,-0.9048051,-2.0939097 PG=C01 [X(B1F3H18O9)] 0 -0.8330352762 -0.754880142 1.0698817039 0 -1.8602740234 -1.4826015817 0.4445544826 0 -1.0120817161 -0.7089964116 2.4490736762 0 0.4232946759 -1.3626906915 0.7779480173 0 -0.8429848802 0.6276524551 0.5124253813 0 -1.3577690724 0.7691096205 -0.3681689091 0 0.0818294939 1.1177357295 0.4589534699 0 0.0552457017 0.0266204978 3.7866429297 0 -0.1421660192 3.4243979467 -2.9861526267 0 0.9172016578 -1.5367144021 -1.0272369994 0 1.3877085726 1.7530949618 0.3491208993 0 1.7714726612 1.592091106 -0.5332238034 0 1.9883473122 1.0428895674 -2.3037204289 0 1.6376177742 0.1110754967 -2.2647935462 0 1.9604912166 1.282404754 1.0056182259 0 2.8447749582 1.0013810756 -2.7404286012 0 -0.2208814656 2.4785115899 -3.1410078436 0 0.6501155246 2.085095629 -2.9297278965 0 0.8315631531 0.3748697941 4.2536729673 0 0.8115250198 -0.0046078855 5.1365590742 0 0.9674982969 -1.3822536116 -1.9839870254 0 0.0687093689 -1.5703015726 -2.305328239 0 -2.0008930955 0.9969057903 -1.713984891 0 -1.4426448607 1.5724998221 -2.2846887184 0 -2.1027149907 0.1489177747 -2.1765787689 0 -1.8514452557 -1.7712959623 -2.2567291414 0 -2.3677965154 -2.4308947995 -2.7300426653 0 -2.0102362252 -1.9089968455 -1.304952028 0 2.5921724264 0.1410091638 2.1350112399 0 2.2112453608 -0.6878166887 1.8175516413 0 2.1557995361 0.2805382761 2.9994990168 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:-.833,-.7549,1.0699;-1.8603,-1.4826,.4446;-1.0121,-.709,2.4491;.4233,-1.3627,.7779;-.843,.6277,.5124;-1.3578,.7691,-.3682;.0818,1.1177,.459;.0552,.0266,3.7866;-.1422,3.4244,-2.9862;.9172,-1.5367,-1.0272;1.3877,1.7531,.3491;1.7715,1.5921,-.5332;1.9883,1.0429,-2.3037;1.6376,.1111,-2.2648;1.9605,1.2824,1.0056;2.8448,1.0014,-2.7404;-.2209,2.4785,-3.141;.6501,2.0851,-2.9297;.8316,.3749,4.2537;.8115,-.0046,5.1366;.9675,-1.3823,-1.984;.0687,-1.5703,-2.3053;-2.0009,.9969,-1.714;-1.4426,1.5725,-2.2847;-2.1027,.1489,-2.1766;-1.8514,-1.7713,-2.2567;-2.3678,-2.4309,-2.73;-2.0102,-1.909,-1.305;2.5922,.141,2.135;2.2112,-.6878,1.8176;2.1558,.2805,2.9995; 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 CONF43 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 1090.1231687907 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) -0.0337357620 0.000000 1.405643 0.000000 1.391522 2.309977 0.000000 1.425841 2.310891 2.297887 0.000000 1.490722 2.343642 2.359201 2.373906 0.000000 2.160065 2.446065 3.200180 3.005053 1.029786 0.000000 2.171843 3.245570 2.914476 2.524058 1.048009 1.696501 0.000000 2.963204 4.137212 1.862636 3.334350 3.447979 4.450883 3.502107 0.000000 5.864732 6.228988 6.883559 6.115915 4.533540 3.922000 4.152062 7.579883 0.000000 2.841215 3.143799 4.061033 1.879607 3.186424 3.305554 3.154792 5.134240 5.438037 0.000000 3.426534 4.585655 4.028733 3.289697 2.503854 3.003395 1.456388 4.070962 4.032099 3.597024 0.000000 3.855085 4.857918 4.683725 3.502498 2.976393 3.239860 2.016017 4.904832 3.610571 3.280740 0.975566 0.000000 4.751144 5.361250 5.887336 4.211043 4.014915 3.875282 3.357496 6.470101 3.267473 3.071013 2.811179 1.866364 0.000000 4.239583 4.702725 5.469366 3.592331 3.759413 3.605903 3.294335 6.255471 3.829634 2.183061 3.096971 2.282468 0.996395 0.000000 3.458099 4.749558 3.858164 3.067790 2.920859 3.627894 1.963499 3.597368 4.994350 3.628827 0.990262 1.581034 3.318112 3.488818 0.000000 5.579355 6.200949 6.688174 4.881739 4.931562 4.831453 4.228883 7.164795 3.853986 3.618355 3.497632 2.524415 0.962240 1.573563 3.859248 0.000000 5.344263 5.588764 6.483457 5.525216 4.142495 3.450102 3.860449 7.353935 0.961705 4.678173 3.910855 3.399376 2.764553 3.134729 4.835656 3.426460 0.000000 5.124654 5.515098 6.285010 5.068090 4.025159 3.510699 3.569579 7.049881 1.557121 4.099794 3.377146 2.691417 1.808022 2.305223 4.224730 2.454954 0.978801 0.000000 3.766132 5.020515 2.798280 3.907232 4.106695 5.129330 3.938762 0.970600 7.915987 5.616894 4.177838 5.027866 6.692071 6.573410 3.556397 7.304998 7.759784 7.386409 0.000000 4.450320 5.598025 3.323294 4.581768 4.951744 5.967119 4.865399 1.547646 8.868261 6.352236 5.132355 5.968030 7.605256 7.448210 4.476740 8.197137 8.703440 8.334141 0.961193 0.000000 3.600227 3.728831 4.901432 2.815107 3.680984 3.556136 3.605872 6.009767 5.033844 0.970442 3.930697 3.405557 2.650600 1.660706 4.126037 3.126993 4.201958 3.608001 6.481849 7.254269 0.000000 3.587492 3.360137 4.951191 3.110535 3.688079 3.355633 3.855771 6.297813 5.045296 1.534466 4.453181 4.005057 3.242496 2.300032 4.762262 3.809121 4.144287 3.753643 6.883759 7.640999 0.972853 0.000000 3.490352 3.290444 4.606398 4.201680 2.536533 1.508880 3.012307 5.951980 3.311494 3.925064 4.038669 3.997397 4.032858 3.785082 4.813555 4.953191 2.720293 3.112882 6.634959 7.472796 3.813745 3.350148 0.000000 4.128131 4.117867 5.272487 4.634309 3.012669 2.079829 3.171499 6.441621 2.369140 4.100887 3.870461 3.660405 3.471679 3.409424 4.742532 4.349235 1.745522 2.249106 7.025419 7.914763 3.824889 3.487380 0.984201 0.000000 3.601172 3.096930 4.829302 4.170721 3.007798 2.051811 3.557650 6.342851 3.902298 3.644481 4.597347 4.448898 4.189528 3.741564 5.284015 5.051958 3.146177 3.448782 7.071717 7.873903 3.436246 2.772612 0.971311 1.572885 0.000000 3.624445 2.716681 4.896692 3.814533 3.800021 3.203753 4.411234 6.587133 5.518055 3.038435 5.450129 5.235301 4.760867 3.964461 5.873573 5.475051 4.636977 4.645696 7.361379 8.054397 2.858703 1.931257 2.824862 3.368808 1.938242 0.000000 4.427634 3.351851 5.623713 4.608389 4.710983 4.103490 5.363128 7.374124 6.269248 3.806615 6.410213 6.176081 5.587926 4.766698 6.817465 6.241116 5.374049 5.435240 8.178050 8.824873 3.574974 2.618695 3.593996 4.132967 2.651796 0.962141 0.000000 2.890955 1.806952 4.065590 3.249461 3.331655 2.911276 4.080345 5.825562 5.895865 2.964053 5.262405 5.210998 5.069501 4.278881 5.593787 5.839694 5.081646 5.066571 6.647570 7.285746 3.099266 2.331841 2.934564 3.660992 2.236805 0.974708 1.559202 0.000000 3.697184 5.031703 3.716422 2.967619 3.830132 4.718311 3.172536 3.029351 6.669600 3.952227 2.690531 3.146214 4.569500 4.502261 1.725495 4.957213 6.419779 5.762173 2.764627 3.493021 4.682525 5.386378 6.053394 6.153264 6.374311 6.533761 7.408423 6.100659 0.000000 3.135467 4.369677 3.284677 2.175546 3.572413 4.431464 3.104870 3.006007 6.747179 3.238518 2.965224 3.304168 4.475479 4.199145 2.145667 4.902034 6.366175 5.715141 2.994581 3.666306 4.059661 4.729416 5.749100 5.940397 5.938304 5.854840 6.684801 5.390938 0.965836 0.000000 3.705219 5.075948 3.364167 3.261451 3.911359 4.891324 3.384763 2.257520 7.140905 4.588152 3.127761 3.787877 5.360350 5.292448 2.239965 5.825897 6.941579 6.378028 1.826322 2.540749 5.386285 5.993559 6.325204 6.522316 6.704032 6.920691 7.787326 6.377948 0.978381 1.528982 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:-.9946,-1.2404,-.1269;-.2725,-2.4425,-.0309;-2.2963,-1.4651,-.5646;-1.0298,-.6058,1.1495;-.2837,-.3517,-1.0897;.6912,-.5963,-1.3139;-.3538,.6793,-.9151;-3.7185,-.2848,-.7962;3.3206,2.2046,-2.1031;.6093,-.1784,1.9641;-.4262,2.103,-.6169;.338,2.3767,-.0757;1.9524,2.3532,.8604;1.871,1.5015,1.3711;-1.234,2.2087,-.0539;2.2047,3.0346,1.4912;3.3729,1.5734,-1.3795;2.9493,1.9967,-.6053;-4.2831,.5,-.7104;-5.1841,.1787,-.6165;1.5492,.0342,2.0791;2.0153,-.7599,1.765;2.1543,-.8504,-1.581;2.6697,-.0119,-1.5777;2.5224,-1.4144,-.8811;2.32,-2.3928,.7798;2.8023,-3.1649,1.0911;1.4082,-2.6797,.5889;-2.5943,1.9091,.9645;-2.3105,1.1263,1.4538;-3.3333,1.5824,.4129; 0.5833216 0.3709111 0.2982551 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= 1.53D-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 -1012.99305564383 -1012.99305564 1 1.009881902938e+03 -4.582050518931e+03 1.469086127320e+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 7.4739 165.89 0.0239 0.000 61 62 0.65792 61 63 -0.21917 -1012.71839412 2 Singlet-A 7.6969 161.08 0.0217 0.000 59 62 0.67548 3 Singlet-A 7.8020 158.91 0.0284 0.000 57 62 0.61340 58 62 0.17640 60 62 -0.17209 60 63 0.11782 60 64 -0.10739 4 Singlet-A 7.8080 158.79 0.0513 0.000 57 62 0.22253 60 62 0.45042 60 63 -0.34433 60 64 0.32310 5 Singlet-A 7.8771 157.40 0.0419 0.000 57 62 -0.18250 58 62 0.58891 58 63 -0.16798 61 63 0.16262 61 64 -0.19681 6 Singlet-A 7.9211 156.52 0.0245 0.000 56 62 0.63746 56 64 -0.12270 59 63 -0.12266 59 64 -0.10838 7 Singlet-A 7.9988 155.00 0.0087 0.000 58 62 -0.23782 61 62 0.23744 61 63 0.52331 61 64 -0.31014 8 Singlet-A 8.0954 153.15 0.0142 0.000 60 62 0.50879 60 63 0.32154 60 64 -0.31992 9 Singlet-A 8.1886 151.41 0.0620 0.000 55 62 0.62124 55 63 -0.18425 55 64 -0.18651 10 Singlet-A 8.2330 150.59 0.0587 0.000 54 62 0.62488 54 63 0.25148 11 Singlet-A 8.2612 150.08 0.0061 0.000 58 62 0.10277 61 63 0.36448 61 64 0.57595 12 Singlet-A 8.4066 147.48 0.0007 0.000 56 62 0.19708 59 63 0.58460 59 64 0.28077 13 Singlet-A 8.5167 145.58 0.0104 0.000 56 62 -0.10490 57 63 0.56243 57 64 0.25799 58 63 0.22387 14 Singlet-A 8.5553 144.92 0.0040 0.000 57 63 -0.22832 58 62 0.14944 58 63 0.61580 61 64 -0.10014 15 Singlet-A 8.5990 144.18 0.0082 0.000 56 62 0.11451 56 63 0.45890 56 64 0.23986 57 63 0.13203 59 62 0.10977 59 63 -0.24338 59 64 0.23493 59 65 -0.11485 16 Singlet-A 8.6535 143.28 0.0013 0.000 58 64 -0.16422 60 63 0.46400 60 64 0.47244 17 Singlet-A 8.6931 142.62 0.0021 0.000 53 62 -0.11295 56 63 -0.14413 56 64 -0.13454 58 64 0.56392 59 64 0.23285 60 63 0.15710 60 64 0.10191 18 Singlet-A 8.7291 142.04 0.0016 0.000 53 62 -0.10728 56 63 -0.23382 56 64 -0.19398 57 64 0.14375 58 64 -0.32278 59 63 -0.20920 59 64 0.44586 59 65 -0.10662 19 Singlet-A 8.7526 141.65 0.0010 0.000 61 65 0.65830 61 66 -0.18196 20 Singlet-A 8.8423 140.22 0.0242 0.000 53 62 0.44634 55 62 0.10371 55 63 0.10493 56 63 -0.22645 56 65 -0.10567 57 63 0.20827 57 64 -0.30900 57 65 0.11320 59 63 -0.11408 59 65 -0.11910 PT6479.800S Fri Sep 30 00:34:23 2022 -24.66358 -24.66353 -24.65555 -19.16951 -19.16635 -19.15623 -19.14323 -19.14099 -19.13730 -19.13726 -19.13331 -19.12369 -6.88121 -1.21865 -1.17704 -1.17271 -1.06912 -1.05914 -1.04930 -1.03594 -1.03051 -1.02739 -1.02245 -1.01927 -1.00743 -0.60785 -0.59185 -0.58671 -0.57377 -0.55978 -0.55740 -0.55525 -0.55142 -0.54775 -0.54155 -0.52803 -0.51861 -0.51333 -0.45823 -0.45241 -0.44818 -0.43664 -0.43242 -0.42375 -0.42113 -0.41323 -0.40799 -0.40554 -0.39970 -0.38850 -0.38547 -0.38044 -0.37273 -0.36264 -0.35415 -0.34246 -0.33911 -0.33657 -0.33283 -0.32950 -0.31841 -0.01997 0.00109 0.00784 0.02759 0.04375 0.05031 0.05418 0.06816 0.08883 0.08983 0.09880 0.10152 0.10684 0.12045 0.12429 0.12954 0.13686 0.14021 0.14886 0.14952 0.15685 0.15922 0.16920 0.17072 0.17271 0.17964 0.18416 0.19045 0.19834 0.20257 0.20668 0.21342 0.21649 0.22301 0.23003 0.23429 0.23558 0.24040 0.24255 0.24836 0.24883 0.25672 0.26181 0.26594 0.26864 0.27776 0.27905 0.28112 0.28694 0.29327 0.30132 0.30700 0.31685 0.31930 0.33020 0.34221 0.34515 0.35277 0.36309 0.37534 0.37665 0.38234 0.39570 0.39993 0.40948 0.42162 0.42347 0.44010 0.46260 0.47578 0.48197 0.48801 0.49874 0.50540 0.50674 0.52756 0.53746 0.53997 0.54553 0.56381 0.57102 0.57626 0.58415 0.58858 0.59841 0.61023 0.62080 0.62489 0.63025 0.63906 0.64126 0.65948 0.66744 0.68733 0.70537 0.78296 0.90922 0.92524 0.94217 0.94650 0.95822 0.96225 0.97457 0.98054 0.99344 0.99732 1.00639 1.01371 1.01801 1.02153 1.02712 1.04229 1.04695 1.05523 1.06118 1.07096 1.07241 1.08462 1.09063 1.09641 1.09888 1.12073 1.13746 1.16555 1.19114 1.22870 1.24621 1.24831 1.26583 1.27253 1.27819 1.28741 1.29634 1.31194 1.31737 1.32120 1.33168 1.34201 1.34864 1.35155 1.36016 1.37154 1.37641 1.38115 1.39205 1.40479 1.40667 1.41353 1.42739 1.44253 1.44711 1.44978 1.46215 1.48701 1.49224 1.49679 1.50135 1.52821 1.53334 1.54876 1.55729 1.57615 1.57989 1.59450 1.61363 1.61779 1.64058 1.64921 1.67466 1.69302 1.70189 1.71235 1.72188 1.73090 1.75657 1.78145 1.78875 1.80165 1.81575 1.85864 1.89838 1.97592 1.99051 2.00248 2.00497 2.01211 2.03526 2.07228 2.10678 2.14177 2.14616 2.21518 2.22447 2.23135 2.24370 2.27015 2.27221 2.29102 2.30207 2.31010 2.34015 2.34472 2.37432 2.37601 2.41231 2.43714 2.45725 2.46537 2.49429 2.52162 2.56987 2.62419 2.64573 2.65473 2.66927 2.68650 2.69643 2.71560 2.74837 2.78001 2.81295 2.82209 2.87847 2.90067 3.04482 3.05878 3.08464 3.09619 3.10824 3.11451 3.11929 3.12731 3.13717 3.14637 3.15693 3.17209 3.17511 3.18477 3.19472 3.23616 3.24200 3.27968 3.28670 3.29025 3.30136 3.30943 3.31279 3.31354 3.34379 3.35246 3.47673 3.63747 3.66546 3.67655 3.69361 3.70447 3.71347 3.71692 3.73467 3.77281 3.78572 3.79962 3.80934 3.81707 3.82670 3.84841 3.86888 3.87217 3.88484 3.89950 3.90059 3.90802 3.91568 3.91818 3.93443 3.93730 3.95052 3.96700 4.07871 4.22528 4.24003 4.36747 4.64622 4.66283 4.95980 4.96398 4.97095 4.97924 5.00651 5.01924 5.02526 5.07662 5.10060 5.34229 5.36661 5.37026 5.37382 5.38855 5.41600 5.43262 5.46003 5.58217 5.62054 5.63152 5.63650 5.63960 5.65030 5.66441 5.68972 5.70697 5.82142 6.32550 6.32630 6.38914 6.41912 6.43573 6.47424 6.52681 6.61642 6.71416 14.55182 49.86153 49.87116 49.87901 49.88185 49.89835 49.91034 49.92581 49.94554 49.96897 66.82244 66.84409 66.84883 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 1.031255 -0.416140 -0.356457 -0.444164 -0.924534 0.541188 0.536173 0.304262 0.266492 0.255709 -0.733826 0.373647 -0.725962 0.387310 0.402719 0.305283 -0.642543 0.369857 -0.617281 0.282695 -0.563876 0.344194 -0.686114 0.412713 0.328833 -0.667514 0.323099 0.290562 -0.606107 0.256439 0.372088 -0.00000 2.6885 -0.1395 1.7811 3.2280 -68.9941 -72.5587 -85.1289 4.0893 2.5906 -4.3500 6.5665 3.0019 -9.5683 4.0893 2.5906 -4.3500 -86.2380 -15.1403 -3.4117 78.5667 -28.6284 7.0382 12.8262 9.3008 21.4605 -13.3275 -1988.1613 -1152.8193 -685.8021 35.9496 75.8442 21.0997 -38.2591 -37.8857 -29.2283 -532.9531 -520.8557 -287.5573 -48.1787 55.9718 68.9532 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-228 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9930556 RMSD=1.453e-09 PG=C01 [X(B1F3H18O9)] 0 -0.8330352762 -0.754880142 1.0698817039 0 -1.8602740234 -1.4826015817 0.4445544826 0 -1.0120817161 -0.7089964116 2.4490736762 0 0.4232946759 -1.3626906915 0.7779480173 0 -0.8429848802 0.6276524551 0.5124253813 0 -1.3577690724 0.7691096205 -0.3681689091 0 0.0818294939 1.1177357295 0.4589534699 0 0.0552457017 0.0266204978 3.7866429297 0 -0.1421660192 3.4243979467 -2.9861526267 0 0.9172016578 -1.5367144021 -1.0272369994 0 1.3877085726 1.7530949618 0.3491208993 0 1.7714726612 1.592091106 -0.5332238034 0 1.9883473122 1.0428895674 -2.3037204289 0 1.6376177742 0.1110754967 -2.2647935462 0 1.9604912166 1.282404754 1.0056182259 0 2.8447749582 1.0013810756 -2.7404286012 0 -0.2208814656 2.4785115899 -3.1410078436 0 0.6501155246 2.085095629 -2.9297278965 0 0.8315631531 0.3748697941 4.2536729673 0 0.8115250198 -0.0046078855 5.1365590742 0 0.9674982969 -1.3822536116 -1.9839870254 0 0.0687093689 -1.5703015726 -2.305328239 0 -2.0008930955 0.9969057903 -1.713984891 0 -1.4426448607 1.5724998221 -2.2846887184 0 -2.1027149907 0.1489177747 -2.1765787689 0 -1.8514452557 -1.7712959623 -2.2567291414 0 -2.3677965154 -2.4308947995 -2.7300426653 0 -2.0102362252 -1.9089968455 -1.304952028 0 2.5921724264 0.1410091638 2.1350112399 0 2.2112453608 -0.6878166887 1.8175516413 0 2.1557995361 0.2805382761 2.9994990168 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:-.833,-.7549,1.0699;-1.8603,-1.4826,.4446;-1.0121,-.709,2.4491;.4233,-1.3627,.7779;-.843,.6277,.5124;-1.3578,.7691,-.3682;.0818,1.1177,.459;.0552,.0266,3.7866;-.1422,3.4244,-2.9862;.9172,-1.5367,-1.0272;1.3877,1.7531,.3491;1.7715,1.5921,-.5332;1.9883,1.0429,-2.3037;1.6376,.1111,-2.2648;1.9605,1.2824,1.0056;2.8448,1.0014,-2.7404;-.2209,2.4785,-3.141;.6501,2.0851,-2.9297;.8316,.3749,4.2537;.8115,-.0046,5.1366;.9675,-1.3823,-1.984;.0687,-1.5703,-2.3053;-2.0009,.9969,-1.714;-1.4426,1.5725,-2.2847;-2.1027,.1489,-2.1766;-1.8514,-1.7713,-2.2567;-2.3678,-2.4309,-2.73;-2.0102,-1.909,-1.305;2.5922,.141,2.135;2.2112,-.6878,1.8176;2.1558,.2805,2.9995; 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 CONF43 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 1090.1231687907 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) -0.0337357620 0.000000 1.405643 0.000000 1.391522 2.309977 0.000000 1.425841 2.310891 2.297887 0.000000 1.490722 2.343642 2.359201 2.373906 0.000000 2.160065 2.446065 3.200180 3.005053 1.029786 0.000000 2.171843 3.245570 2.914476 2.524058 1.048009 1.696501 0.000000 2.963204 4.137212 1.862636 3.334350 3.447979 4.450883 3.502107 0.000000 5.864732 6.228988 6.883559 6.115915 4.533540 3.922000 4.152062 7.579883 0.000000 2.841215 3.143799 4.061033 1.879607 3.186424 3.305554 3.154792 5.134240 5.438037 0.000000 3.426534 4.585655 4.028733 3.289697 2.503854 3.003395 1.456388 4.070962 4.032099 3.597024 0.000000 3.855085 4.857918 4.683725 3.502498 2.976393 3.239860 2.016017 4.904832 3.610571 3.280740 0.975566 0.000000 4.751144 5.361250 5.887336 4.211043 4.014915 3.875282 3.357496 6.470101 3.267473 3.071013 2.811179 1.866364 0.000000 4.239583 4.702725 5.469366 3.592331 3.759413 3.605903 3.294335 6.255471 3.829634 2.183061 3.096971 2.282468 0.996395 0.000000 3.458099 4.749558 3.858164 3.067790 2.920859 3.627894 1.963499 3.597368 4.994350 3.628827 0.990262 1.581034 3.318112 3.488818 0.000000 5.579355 6.200949 6.688174 4.881739 4.931562 4.831453 4.228883 7.164795 3.853986 3.618355 3.497632 2.524415 0.962240 1.573563 3.859248 0.000000 5.344263 5.588764 6.483457 5.525216 4.142495 3.450102 3.860449 7.353935 0.961705 4.678173 3.910855 3.399376 2.764553 3.134729 4.835656 3.426460 0.000000 5.124654 5.515098 6.285010 5.068090 4.025159 3.510699 3.569579 7.049881 1.557121 4.099794 3.377146 2.691417 1.808022 2.305223 4.224730 2.454954 0.978801 0.000000 3.766132 5.020515 2.798280 3.907232 4.106695 5.129330 3.938762 0.970600 7.915987 5.616894 4.177838 5.027866 6.692071 6.573410 3.556397 7.304998 7.759784 7.386409 0.000000 4.450320 5.598025 3.323294 4.581768 4.951744 5.967119 4.865399 1.547646 8.868261 6.352236 5.132355 5.968030 7.605256 7.448210 4.476740 8.197137 8.703440 8.334141 0.961193 0.000000 3.600227 3.728831 4.901432 2.815107 3.680984 3.556136 3.605872 6.009767 5.033844 0.970442 3.930697 3.405557 2.650600 1.660706 4.126037 3.126993 4.201958 3.608001 6.481849 7.254269 0.000000 3.587492 3.360137 4.951191 3.110535 3.688079 3.355633 3.855771 6.297813 5.045296 1.534466 4.453181 4.005057 3.242496 2.300032 4.762262 3.809121 4.144287 3.753643 6.883759 7.640999 0.972853 0.000000 3.490352 3.290444 4.606398 4.201680 2.536533 1.508880 3.012307 5.951980 3.311494 3.925064 4.038669 3.997397 4.032858 3.785082 4.813555 4.953191 2.720293 3.112882 6.634959 7.472796 3.813745 3.350148 0.000000 4.128131 4.117867 5.272487 4.634309 3.012669 2.079829 3.171499 6.441621 2.369140 4.100887 3.870461 3.660405 3.471679 3.409424 4.742532 4.349235 1.745522 2.249106 7.025419 7.914763 3.824889 3.487380 0.984201 0.000000 3.601172 3.096930 4.829302 4.170721 3.007798 2.051811 3.557650 6.342851 3.902298 3.644481 4.597347 4.448898 4.189528 3.741564 5.284015 5.051958 3.146177 3.448782 7.071717 7.873903 3.436246 2.772612 0.971311 1.572885 0.000000 3.624445 2.716681 4.896692 3.814533 3.800021 3.203753 4.411234 6.587133 5.518055 3.038435 5.450129 5.235301 4.760867 3.964461 5.873573 5.475051 4.636977 4.645696 7.361379 8.054397 2.858703 1.931257 2.824862 3.368808 1.938242 0.000000 4.427634 3.351851 5.623713 4.608389 4.710983 4.103490 5.363128 7.374124 6.269248 3.806615 6.410213 6.176081 5.587926 4.766698 6.817465 6.241116 5.374049 5.435240 8.178050 8.824873 3.574974 2.618695 3.593996 4.132967 2.651796 0.962141 0.000000 2.890955 1.806952 4.065590 3.249461 3.331655 2.911276 4.080345 5.825562 5.895865 2.964053 5.262405 5.210998 5.069501 4.278881 5.593787 5.839694 5.081646 5.066571 6.647570 7.285746 3.099266 2.331841 2.934564 3.660992 2.236805 0.974708 1.559202 0.000000 3.697184 5.031703 3.716422 2.967619 3.830132 4.718311 3.172536 3.029351 6.669600 3.952227 2.690531 3.146214 4.569500 4.502261 1.725495 4.957213 6.419779 5.762173 2.764627 3.493021 4.682525 5.386378 6.053394 6.153264 6.374311 6.533761 7.408423 6.100659 0.000000 3.135467 4.369677 3.284677 2.175546 3.572413 4.431464 3.104870 3.006007 6.747179 3.238518 2.965224 3.304168 4.475479 4.199145 2.145667 4.902034 6.366175 5.715141 2.994581 3.666306 4.059661 4.729416 5.749100 5.940397 5.938304 5.854840 6.684801 5.390938 0.965836 0.000000 3.705219 5.075948 3.364167 3.261451 3.911359 4.891324 3.384763 2.257520 7.140905 4.588152 3.127761 3.787877 5.360350 5.292448 2.239965 5.825897 6.941579 6.378028 1.826322 2.540749 5.386285 5.993559 6.325204 6.522316 6.704032 6.920691 7.787326 6.377948 0.978381 1.528982 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:-.9946,-1.2404,-.1269;-.2725,-2.4425,-.0309;-2.2963,-1.4651,-.5646;-1.0298,-.6058,1.1495;-.2837,-.3517,-1.0897;.6912,-.5963,-1.3139;-.3538,.6793,-.9151;-3.7185,-.2848,-.7962;3.3206,2.2046,-2.1031;.6093,-.1784,1.9641;-.4262,2.103,-.6169;.338,2.3767,-.0757;1.9524,2.3532,.8604;1.871,1.5015,1.3711;-1.234,2.2087,-.0539;2.2047,3.0346,1.4912;3.3729,1.5734,-1.3795;2.9493,1.9967,-.6053;-4.2831,.5,-.7104;-5.1841,.1787,-.6165;1.5492,.0342,2.0791;2.0153,-.7599,1.765;2.1543,-.8504,-1.581;2.6697,-.0119,-1.5777;2.5224,-1.4144,-.8811;2.32,-2.3928,.7798;2.8023,-3.1649,1.0911;1.4082,-2.6797,.5889;-2.5943,1.9091,.9645;-2.3105,1.1263,1.4538;-3.3333,1.5824,.4129; 0.5833216 0.3709111 0.2982551 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= 3.13D-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 -1013.00033486400 -1013.04347542023 -0.043140556231 -1013.04370813308 -0.000232712853 -1013.04400800561 -0.000299872523 -1013.04402748588 -0.000019480277 -1013.04402882616 -0.000001340276 -1013.04402892098 -0.000000094819 -1013.04402893565 -0.000000014667 -1013.04402893593 -0.000000000287 -1013.04402893606 -0.000000000122 -1013.04402894 10 1.009734999515e+03 -4.582312493081e+03 1.469444031601e+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. PT3128.100S Fri Sep 30 00:40:54 2022 -24.66024 -24.65932 -24.65273 -19.16691 -19.16268 -19.15434 -19.14259 -19.13915 -19.13620 -19.13589 -19.13192 -19.12289 -6.86919 -1.21322 -1.17227 -1.16813 -1.06508 -1.05556 -1.04663 -1.03378 -1.02778 -1.02450 -1.01986 -1.01675 -1.00495 -0.60277 -0.58769 -0.58295 -0.57098 -0.55685 -0.55433 -0.55212 -0.54912 -0.54518 -0.53803 -0.52526 -0.51431 -0.50909 -0.45659 -0.45083 -0.44581 -0.43391 -0.42989 -0.42260 -0.42006 -0.41154 -0.40649 -0.40385 -0.39830 -0.38730 -0.38340 -0.38004 -0.37096 -0.36075 -0.35281 -0.34182 -0.33807 -0.33558 -0.33245 -0.32879 -0.31815 -0.01960 0.00113 0.00766 0.02675 0.04328 0.04938 0.05314 0.06767 0.08755 0.08935 0.09773 0.10070 0.10662 0.11959 0.12347 0.12840 0.13618 0.13952 0.14738 0.14856 0.15390 0.15794 0.16738 0.16933 0.17150 0.17612 0.18050 0.18685 0.19271 0.19859 0.20214 0.21028 0.21276 0.21974 0.22580 0.23129 0.23275 0.23644 0.23854 0.24533 0.24655 0.25230 0.25724 0.25963 0.26156 0.27070 0.27481 0.27749 0.27882 0.29025 0.29080 0.29658 0.30133 0.31522 0.32224 0.32616 0.33640 0.33940 0.34859 0.36074 0.36667 0.37247 0.38064 0.38874 0.39624 0.40342 0.41149 0.41882 0.42438 0.43489 0.44549 0.46102 0.46339 0.47075 0.47809 0.48388 0.48414 0.49326 0.50651 0.51056 0.52218 0.52786 0.53173 0.54236 0.54612 0.55191 0.56017 0.56752 0.57350 0.57711 0.58931 0.60208 0.60515 0.61306 0.62796 0.63370 0.64079 0.65421 0.66049 0.66986 0.67738 0.68432 0.69255 0.70003 0.70599 0.71003 0.72166 0.73811 0.74123 0.74706 0.75264 0.77792 0.77826 0.78793 0.79617 0.80523 0.81185 0.82181 0.82463 0.83568 0.84401 0.84886 0.85682 0.86487 0.86852 0.87709 0.89207 0.89735 0.89927 0.91334 0.91912 0.91926 0.93095 0.93744 0.94704 0.95168 0.96194 0.97152 0.97759 0.98349 0.98798 0.99514 0.99939 1.00298 1.01521 1.02491 1.02914 1.03137 1.03850 1.04347 1.04700 1.05994 1.06514 1.06909 1.07408 1.08554 1.09094 1.09455 1.10427 1.10724 1.11586 1.12132 1.12557 1.13781 1.14174 1.16108 1.16561 1.17006 1.17977 1.18925 1.19061 1.19588 1.19736 1.21077 1.21332 1.23386 1.23988 1.25083 1.25363 1.26099 1.26620 1.27696 1.28474 1.29344 1.29639 1.31811 1.32497 1.33183 1.33473 1.33817 1.34543 1.34893 1.35760 1.36368 1.37383 1.37952 1.38960 1.39979 1.41669 1.42226 1.42626 1.43569 1.44602 1.46317 1.46529 1.47564 1.47630 1.49402 1.49995 1.50858 1.50967 1.52679 1.52936 1.54383 1.55524 1.55876 1.56885 1.57424 1.60133 1.60450 1.62316 1.62338 1.63467 1.64273 1.65263 1.66121 1.68700 1.68794 1.69894 1.71296 1.72922 1.73788 1.76243 1.76881 1.78842 1.79510 1.80312 1.81447 1.82415 1.84861 1.87300 1.88048 1.91758 1.92767 1.95028 1.97157 1.98161 2.01236 2.03815 2.05485 2.06333 2.08673 2.09569 2.10048 2.12917 2.15362 2.18991 2.20419 2.21910 2.24330 2.24715 2.26379 2.27623 2.31699 2.32459 2.36666 2.40140 2.43350 2.51209 2.57539 2.59459 2.63484 2.66175 2.70091 2.70588 2.71666 2.73245 2.74739 2.76802 2.78435 2.79378 2.80638 2.82452 2.82973 2.84483 2.87091 2.88275 2.91211 2.94898 2.97134 3.00989 3.05220 3.08033 3.11194 3.13013 3.14148 3.15758 3.17377 3.18859 3.20078 3.21296 3.23036 3.24411 3.25628 3.26956 3.28819 3.30527 3.30951 3.32107 3.35397 3.35982 3.36526 3.37306 3.37854 3.38206 3.39023 3.40718 3.40889 3.41953 3.43683 3.44193 3.45028 3.45724 3.46348 3.47060 3.47974 3.48819 3.49610 3.50266 3.51272 3.51523 3.53272 3.54208 3.54953 3.56839 3.57435 3.61162 3.65200 3.67441 3.69583 3.75177 3.76717 3.79803 3.81706 3.86039 3.86813 3.87439 3.92739 3.93662 3.98915 4.00019 4.00880 4.01845 4.05803 4.08447 4.09733 4.11737 4.13327 4.14374 4.15209 4.16869 4.17235 4.19024 4.21789 4.22494 4.24718 4.25868 4.28649 4.29543 4.32021 4.33162 4.33987 4.35555 4.37748 4.39985 4.41683 4.42585 4.60687 4.62166 4.62567 4.62685 4.64140 4.66983 4.67978 4.68997 4.69646 4.70666 4.72434 4.72698 4.73422 4.75018 4.75530 4.76558 4.78980 4.79467 4.80537 4.81618 4.83791 4.84600 4.85531 4.86880 4.87726 4.90828 4.92755 4.93358 4.94256 4.98492 4.99006 5.02328 5.05184 5.06162 5.06317 5.08898 5.09706 5.10647 5.11254 5.12555 5.13179 5.13945 5.14846 5.15979 5.16949 5.18367 5.18743 5.19843 5.20720 5.21188 5.23635 5.24307 5.24781 5.26546 5.27406 5.27930 5.28927 5.29072 5.30369 5.31147 5.32704 5.33871 5.34653 5.35413 5.36681 5.37022 5.38700 5.39852 5.41380 5.41508 5.43574 5.44979 5.45607 5.46559 5.46656 5.47248 5.48446 5.48738 5.50387 5.52640 5.53585 5.55795 5.56195 5.56854 5.57464 5.58953 5.59916 5.60354 5.61409 5.62281 5.62979 5.64987 5.66926 5.69584 5.70556 5.71966 5.73289 5.75162 5.75736 5.76629 5.76803 5.77747 5.79078 5.79734 5.82861 5.85552 5.86909 5.88760 5.95672 6.10295 6.45211 6.49599 6.52866 6.53352 6.56778 6.63489 6.63919 6.64547 6.64690 6.65693 6.67077 6.70210 6.73720 6.74206 6.77522 6.81889 6.86855 6.87008 6.91371 6.91588 6.93693 6.94682 6.96228 6.96940 6.99010 6.99680 7.00104 7.00767 7.01171 7.01705 7.03527 7.04869 7.06547 7.08103 7.09050 7.12196 7.14077 7.15331 7.16641 7.22868 7.36480 7.37378 7.41283 7.45942 7.48387 7.66854 8.04884 8.06879 14.32371 14.34655 14.34829 14.36690 14.37851 14.39051 14.39241 14.40154 14.40297 14.40457 14.41351 14.42042 14.42368 14.42714 14.43628 14.44360 14.45135 14.45928 14.46094 14.46374 14.47090 14.47253 14.48056 14.48862 14.49603 14.51772 14.59785 14.64954 14.65545 14.65873 14.66191 14.66602 14.68269 14.70473 14.72023 14.77712 14.90871 15.02286 15.03483 15.03978 15.04803 15.05701 15.07943 15.08235 15.09271 16.01938 19.34062 19.35830 19.36463 19.36986 19.38676 19.39558 19.40263 19.43086 19.47314 19.50160 19.52378 19.58342 19.60721 19.63376 19.68065 49.98396 49.98939 50.00056 50.02014 50.03977 50.04681 50.05509 50.06133 50.14306 66.98698 67.06849 67.07812 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 1.189859 -0.406835 -0.523562 -0.403073 -1.071285 0.619578 0.648154 0.381308 0.230657 0.287622 -0.828922 0.366607 -0.737946 0.468664 0.443219 0.265180 -0.645029 0.397684 -0.633845 0.239881 -0.615838 0.323037 -0.753162 0.445850 0.309700 -0.621340 0.279454 0.336524 -0.622818 0.261732 0.368946 -0.00000 2.7134 0.0137 1.6276 3.1641 -68.4719 -72.0918 -84.1538 3.5064 2.5473 -4.1112 6.4339 2.8141 -9.2480 3.5064 2.5473 -4.1112 -81.1001 -13.6258 -3.6401 74.7441 -26.3423 6.2498 13.0816 9.4076 20.7793 -12.6788 -1982.7725 -1151.0262 -679.0708 26.6670 73.7877 18.4052 -35.1277 -37.5201 -27.6705 -529.9747 -516.5024 -286.2162 -48.5951 54.5976 66.4254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-228 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0440289 RMSD=3.311e-09 Dipole=0.1724222,-0.3668846,-1.1770101 Quadrupole=-4.9788924,-0.3472177,5.3261101,5.1647064,-0.6424715,-1.8073864 PG=C01 [X(B1F3H18O9)] 0 -0.8330352762 -0.754880142 1.0698817039 0 -1.8602740234 -1.4826015817 0.4445544826 0 -1.0120817161 -0.7089964116 2.4490736762 0 0.4232946759 -1.3626906915 0.7779480173 0 -0.8429848802 0.6276524551 0.5124253813 0 -1.3577690724 0.7691096205 -0.3681689091 0 0.0818294939 1.1177357295 0.4589534699 0 0.0552457017 0.0266204978 3.7866429297 0 -0.1421660192 3.4243979467 -2.9861526267 0 0.9172016578 -1.5367144021 -1.0272369994 0 1.3877085726 1.7530949618 0.3491208993 0 1.7714726612 1.592091106 -0.5332238034 0 1.9883473122 1.0428895674 -2.3037204289 0 1.6376177742 0.1110754967 -2.2647935462 0 1.9604912166 1.282404754 1.0056182259 0 2.8447749582 1.0013810756 -2.7404286012 0 -0.2208814656 2.4785115899 -3.1410078436 0 0.6501155246 2.085095629 -2.9297278965 0 0.8315631531 0.3748697941 4.2536729673 0 0.8115250198 -0.0046078855 5.1365590742 0 0.9674982969 -1.3822536116 -1.9839870254 0 0.0687093689 -1.5703015726 -2.305328239 0 -2.0008930955 0.9969057903 -1.713984891 0 -1.4426448607 1.5724998221 -2.2846887184 0 -2.1027149907 0.1489177747 -2.1765787689 0 -1.8514452557 -1.7712959623 -2.2567291414 0 -2.3677965154 -2.4308947995 -2.7300426653 0 -2.0102362252 -1.9089968455 -1.304952028 0 2.5921724264 0.1410091638 2.1350112399 0 2.2112453608 -0.6878166887 1.8175516413 0 2.1557995361 0.2805382761 2.9994990168