Gaussian 16 GINC-CIBELES2-065 LAMSABHI Optimization 9Agua-BF3 CONF162 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1335,-.8399,.8929;.2206,-.8995,1.9436;2.4261,-.7239,1.332;.9896,-1.983,.0807;.806,.3918,.0936;-.195,.6779,.0006;1.3594,.5466,-.77;-2.5079,-1.6466,.4509;.4245,.6789,-4.6402;-.5895,-2.3921,-.6301;2.1278,.7302,-1.9949;1.5663,.4829,-2.7857;-1.567,1.1161,-.0685;-1.5874,1.9347,.4921;2.8858,.1396,-1.9971;-2.1064,.4308,.4022;.5396,.0492,-3.9268;-.3528,-.0603,-3.5086;-2.7399,-.9786,1.1162;-2.1281,-1.141,1.8399;-1.5049,-2.487,-.9454;-1.617,-3.4083,-1.1872;-1.2922,3.0989,1.6542;-1.103,4.0019,1.3957;-.5144,2.7876,2.1631;-1.7807,-.1971,-2.6811;-1.7936,-1.051,-2.2227;-1.8611,.4599,-1.9759;.9026,2.0289,2.9151;.6433,1.14,3.1758;1.5856,1.8776,2.2554; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212095/Gau-1635.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212095/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF162 #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 CONF162 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 1 1 1 1 4 5 5 6 7 8 8 9 10 11 11 12 13 13 14 16 17 18 19 21 23 23 25 26 26 29 29 2 3 4 5 10 6 7 13 11 19 21 17 21 12 15 17 14 16 23 19 18 26 20 22 24 25 29 27 28 30 31 1.3932 1.37 1.4097 1.5045 1.7794 1.0452 1.0373 1.442 1.4576 0.9709 1.9136 0.9585 0.9728 1.0008 0.961 1.5951 0.9923 0.991 1.6712 1.7022 0.9915 1.656 0.9615 0.9591 0.9582 0.9802 1.7746 0.9692 0.9672 0.962 0.9615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 19 7 7 12 6 6 14 13 9 9 12 8 8 16 8 8 10 14 14 24 18 18 27 25 25 30 1 1 1 1 1 1 4 5 5 5 8 11 11 11 13 13 13 14 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 10 6 7 7 21 12 15 15 14 16 16 23 12 18 18 16 20 20 10 22 22 24 25 25 27 28 28 30 31 31 112.3434 109.4474 107.0386 110.4684 107.8427 109.6037 120.4801 118.6809 116.6336 113.3303 158.0235 109.6981 109.8952 106.7935 104.0733 106.5557 106.9181 164.5417 115.5323 106.1643 107.9135 101.1479 104.3328 102.6422 102.3528 122.9924 106.5824 120.2494 106.2557 106.4131 108.6974 112.3274 104.6231 107.1347 110.1034 103.4179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 4 11 13 17 23 5 5 4 11 13 17 23 6 7 10 12 16 18 25 6 7 10 12 16 18 25 13 11 21 17 19 26 29 13 11 21 17 19 26 29 9 22 9 4 1 1 5 9 22 9 4 1 1 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 182.2888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.5943 179.4455 174.9137 168.4654 175.3404 171.8523 181.8484 180.3742 189.2442 175.6741 186.0386 177.632 181.9225 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 21 21 19 19 7 7 15 15 6 16 6 6 14 14 13 13 9 9 12 12 14 14 24 24 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 13 13 13 13 13 13 14 14 17 17 17 17 23 23 23 23 4 4 4 5 5 5 5 5 5 21 21 11 11 11 11 13 13 13 13 19 19 21 21 17 17 17 17 14 14 19 19 19 19 23 23 26 26 26 26 29 29 29 29 10 10 10 6 7 6 7 6 7 8 22 12 15 12 15 14 16 14 16 16 20 10 22 9 18 9 18 23 23 8 20 8 20 24 25 27 28 27 28 30 31 30 31 55.6089 179.8113 -61.4959 -34.7264 -175.9272 -155.814 62.9852 83.8809 -57.32 -28.0033 -158.0074 103.2385 -13.5236 -39.2839 -156.046 108.5841 -3.7627 -107.4511 140.2021 30.3487 -75.9465 44.0364 163.4102 127.5082 9.7495 -114.591 127.6503 -29.9378 82.6007 -64.3265 41.8825 -173.8369 -67.6279 126.0132 5.2986 157.1738 -88.6009 -79.3063 34.919 -54.178 56.0617 178.0912 -71.6691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1085.5317793150 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= 1.68D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 69 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00125 0.00151 0.00317 0.00409 0.00500 0.00573 0.00686 0.00887 0.00916 0.01185 0.01209 0.01375 0.01730 0.01794 0.01933 0.02216 0.02380 0.02500 0.02688 0.02940 0.03380 0.03600 0.03815 0.04197 0.04664 0.04794 0.04859 0.05017 0.05535 0.05661 0.06290 0.06562 0.06938 0.07193 0.07433 0.07601 0.07919 0.08508 0.08812 0.09484 0.09848 0.10240 0.10688 0.10938 0.11261 0.11499 0.11933 0.12682 0.12859 0.13879 0.14633 0.15320 0.15656 0.17640 0.18306 0.18688 0.19582 0.21832 0.22506 0.26226 0.27745 0.35186 0.39450 0.40293 0.41655 0.45154 0.47457 0.48184 0.48931 0.49405 0.51169 0.51859 0.52292 0.52909 0.54001 0.54324 0.55203 0.55263 0.55600 0.55741 0.56124 0.57481 0.60246 1.29578 1.71058 4.48146 -9.88437679e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.68483 2.58725 2.67639 2.84494 3.34763 1.94172 1.93735 2.87387 2.85952 1.83825 3.65360 1.81631 1.84306 1.87887 1.81858 3.13503 1.86616 1.87217 3.26357 3.25181 1.87309 3.19367 1.82725 1.81854 1.81638 1.85624 3.35054 1.83765 1.83925 1.83514 1.81869 1.96491 1.90014 1.84698 1.94303 1.89634 1.90951 2.40102 2.02601 2.01215 1.96584 2.67308 1.95506 1.99507 1.87425 1.86225 1.83109 1.85630 2.83034 2.14341 1.86515 1.90558 1.82450 1.83177 1.79073 1.67635 2.21835 1.86582 2.18458 1.82578 1.86516 1.96747 1.98217 1.82695 1.95578 2.06054 1.83810 3.19856 3.12232 3.13199 3.01032 2.91009 3.02014 2.96444 3.11083 3.13740 3.46082 3.04469 3.24178 3.11901 3.21755 1.03150 -3.07549 -0.97929 -0.78058 -3.13402 -2.89462 1.03513 1.26400 -1.08944 -0.62058 -2.89185 1.81564 -0.31619 -0.55491 -2.68674 1.96947 0.01517 -1.93579 2.39310 0.64863 -1.22952 0.78798 2.82190 2.24581 0.07186 -1.86397 2.24527 -0.59142 1.35633 -1.35466 0.52175 2.98803 -1.41875 -2.27415 -0.12049 2.55301 -1.68758 -1.38878 0.65382 -0.17124 1.92698 2.14877 -2.03619 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00008 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00005 -0.00001 -0.00002 0.00002 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00010 -0.00003 -0.00006 -0.00014 -0.00019 0.00001 0.00003 -0.00006 -0.00008 -0.00001 -0.00032 -0.00001 -0.00000 -0.00000 -0.00001 -0.00008 0.00003 -0.00001 -0.00021 -0.00014 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00003 0.00001 -0.00002 -0.00000 -0.00005 -0.00005 -0.00000 -0.00002 0.00003 0.00011 -0.00048 0.00023 0.00004 -0.00005 0.00004 0.00001 -0.00019 0.00002 0.00011 -0.00005 0.00016 0.00009 0.00003 -0.00008 0.00004 0.00005 -0.00002 -0.00000 0.00013 -0.00030 0.00001 -0.00014 -0.00067 0.00000 -0.00003 0.00002 0.00001 0.00063 -0.00007 -0.00010 0.00005 -0.00013 0.00022 -0.00020 0.00001 0.00014 0.00019 -0.00001 0.00007 -0.00025 -0.00005 0.00018 -0.00001 -0.00024 0.00034 0.00022 0.00031 0.00015 -0.00008 0.00020 -0.00003 0.00015 -0.00009 -0.00012 0.00019 0.00049 0.00064 0.00020 0.00035 0.00027 0.00008 0.00055 0.00036 -0.00028 -0.00029 0.00014 0.00012 -0.00040 -0.00033 -0.00070 -0.00062 0.00104 0.00111 0.00025 0.00024 0.00007 0.00006 -0.00073 -0.00152 0.00005 0.00009 0.00006 0.00010 0.00049 0.00089 -0.00005 0.00035 0.00005 -0.00001 0.00002 0.00003 -0.00024 0.00003 0.00006 -0.00010 -0.00019 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00013 0.00001 -0.00012 0.00000 0.00001 -0.00001 0.00002 -0.00029 0.00001 -0.00001 0.00003 0.00000 0.00003 -0.00002 -0.00003 -0.00000 0.00002 -0.00000 0.00018 -0.00013 -0.00004 0.00004 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00013 -0.00012 0.00009 -0.00003 0.00003 0.00009 -0.00013 0.00001 0.00008 -0.00003 -0.00001 0.00001 -0.00011 0.00026 0.00002 -0.00004 0.00004 0.00000 -0.00026 0.00004 0.00005 0.00004 0.00005 0.00017 -0.00000 -0.00004 -0.00009 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00008 0.00006 0.00028 0.00020 0.00022 0.00024 -0.00014 -0.00000 -0.00017 -0.00004 -0.00018 -0.00004 -0.00022 -0.00017 -0.00007 -0.00007 0.00012 0.00011 -0.00016 -0.00007 -0.00031 -0.00021 0.00018 0.00013 -0.00026 -0.00028 0.00022 0.00009 0.00022 0.00009 -0.00008 0.00001 -0.00007 -0.00007 -0.00005 -0.00005 -0.00024 -0.00003 -0.00013 -0.00015 -0.00005 -0.00007 0.00041 0.00032 0.00038 0.00029 0.00015 -0.00004 -0.00004 -0.00011 -0.00043 0.00004 0.00010 -0.00016 -0.00027 -0.00000 -0.00037 -0.00000 0.00002 0.00001 -0.00000 -0.00008 0.00003 -0.00002 -0.00021 -0.00001 0.00001 -0.00013 -0.00001 -0.00001 0.00000 0.00003 -0.00034 -0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00007 -0.00003 -0.00002 0.00004 0.00011 -0.00030 0.00009 0.00001 -0.00001 0.00002 0.00001 -0.00018 0.00001 0.00009 0.00008 0.00004 0.00018 -0.00000 -0.00004 0.00013 -0.00007 -0.00001 0.00008 0.00011 -0.00031 0.00002 -0.00024 -0.00041 0.00002 -0.00007 0.00006 0.00001 0.00038 -0.00003 -0.00005 0.00009 -0.00008 0.00039 -0.00020 -0.00004 0.00005 0.00017 0.00001 0.00006 -0.00026 -0.00005 0.00010 0.00005 0.00004 0.00054 0.00044 0.00055 0.00001 -0.00009 0.00003 -0.00007 -0.00004 -0.00013 -0.00034 0.00003 0.00043 0.00057 0.00032 0.00047 0.00011 0.00001 0.00024 0.00014 -0.00010 -0.00016 -0.00013 -0.00016 -0.00018 -0.00024 -0.00048 -0.00054 0.00097 0.00111 0.00018 0.00017 0.00002 0.00001 -0.00097 -0.00155 -0.00008 -0.00006 0.00000 0.00002 0.00090 0.00120 0.00033 0.00064 2.68498 2.58721 2.67635 2.84483 3.34720 1.94176 1.93745 2.87371 2.85925 1.83825 3.65323 1.81631 1.84307 1.87888 1.81858 3.13495 1.86619 1.87215 3.26336 3.25180 1.87310 3.19354 1.82724 1.81853 1.81638 1.85626 3.35021 1.83764 1.83925 1.83515 1.81869 1.96489 1.90007 1.84695 1.94301 1.89638 1.90962 2.40072 2.02610 2.01216 1.96583 2.67310 1.95507 1.99489 1.87427 1.86234 1.83117 1.85634 2.83052 2.14341 1.86511 1.90571 1.82443 1.83177 1.79081 1.67646 2.21804 1.86584 2.18434 1.82537 1.86518 1.96740 1.98223 1.82696 1.95615 2.06051 1.83806 3.19865 3.12224 3.13238 3.01012 2.91006 3.02019 2.96461 3.11084 3.13746 3.46056 3.04464 3.24188 3.11906 3.21759 1.03204 -3.07505 -0.97874 -0.78057 -3.13410 -2.89459 1.03506 1.26396 -1.08957 -0.62093 -2.89183 1.81607 -0.31562 -0.55459 -2.68628 1.96957 0.01518 -1.93556 2.39324 0.64852 -1.22968 0.78785 2.82174 2.24562 0.07162 -1.86445 2.24473 -0.59045 1.35744 -1.35448 0.52192 2.98805 -1.41874 -2.27513 -0.12204 2.55293 -1.68764 -1.38878 0.65384 -0.17034 1.92818 2.14910 -2.03556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000015 0.001795 0.000488 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.733808e-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 1 1 1 1 4 5 5 6 7 8 8 9 10 11 11 12 13 13 14 16 17 18 19 21 23 23 25 26 26 29 29 2 3 4 5 10 6 7 13 11 19 21 17 21 12 15 17 14 16 23 19 18 26 20 22 24 25 29 27 28 30 31 1.4207 1.3691 1.4163 1.5055 1.7715 1.0275 1.0252 1.5208 1.5132 0.9728 1.9334 0.9612 0.9753 0.9943 0.9624 1.659 0.9875 0.9907 1.727 1.7208 0.9912 1.69 0.9669 0.9623 0.9612 0.9823 1.773 0.9724 0.9733 0.9711 0.9624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 19 7 7 12 6 6 14 13 9 9 12 8 8 16 8 8 10 14 14 24 18 18 27 25 25 30 1 1 1 1 1 1 4 5 5 5 8 11 11 11 13 13 13 14 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 10 6 7 7 21 12 15 15 14 16 16 23 12 18 18 16 20 20 10 22 22 24 25 25 27 28 28 30 31 31 112.5813 108.87 105.8239 111.3276 108.6521 109.4067 137.5684 116.0817 115.2879 112.6343 153.1562 112.0168 114.3094 107.3867 106.6989 104.914 106.3581 162.1666 122.8085 106.865 109.1818 104.5361 104.953 102.6014 96.0479 127.1024 106.9039 125.1672 104.6096 106.8658 112.7276 113.5698 104.6766 112.0578 118.0603 105.3155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 4 11 13 17 23 5 5 4 11 13 17 6 7 10 12 16 18 25 6 7 10 12 16 18 13 11 21 17 19 26 29 13 11 21 17 19 26 9 22 9 4 1 1 5 9 22 9 4 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 183.264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 178.8959 179.4501 172.4787 166.7359 173.0415 169.8499 178.2373 179.7596 198.2904 174.4481 185.7406 178.706 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 21 21 19 19 7 7 15 15 6 16 6 6 14 14 13 13 9 9 12 12 14 14 24 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 13 13 13 13 13 13 14 14 17 17 17 17 23 23 23 4 4 4 5 5 5 5 5 5 21 21 11 11 11 11 13 13 13 13 19 19 21 21 17 17 17 17 14 14 19 19 19 19 23 23 26 26 26 26 29 29 29 10 10 10 6 7 6 7 6 7 8 22 12 15 12 15 14 16 14 16 16 20 10 22 9 18 9 18 23 23 8 20 8 20 24 25 27 28 27 28 30 31 30 59.1008 -176.2126 -56.1093 -44.7241 -179.5659 -165.8495 59.3087 72.4218 -62.4201 -35.5568 -165.6908 104.0285 -18.1164 -31.7942 -153.9391 112.8421 0.8693 -110.9128 137.1144 37.1636 -70.446 45.1478 161.6831 128.6754 4.1174 -106.7976 128.6444 -33.8859 77.712 -77.616 29.894 171.2018 -81.2882 -130.2993 -6.9035 146.2766 -96.6911 -79.5711 37.4611 -9.8114 110.4078 123.1155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0332124332 0 0 0 0 0 0 0 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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5.789879 0.000000 4.305505 4.756207 5.509182 3.589937 3.885070 3.327133 3.917127 2.875564 3.790254 2.367198 4.396998 3.853411 3.023285 3.975641 4.940773 2.995682 3.169911 2.252043 3.476566 4.003254 1.930693 2.572150 5.698808 6.330641 5.973275 0.972445 0.000000 4.264672 4.613005 5.474343 4.051085 3.384212 2.581826 3.464747 3.315226 3.633085 3.374090 4.062722 3.614782 1.919666 2.738909 4.836394 2.306669 3.169301 2.262501 3.507757 4.046949 3.149562 3.965775 4.436442 5.073846 4.859516 0.973289 1.540306 0.000000 3.643877 2.829140 4.028834 4.915902 3.487175 3.454193 4.371043 5.243602 8.100590 5.950918 5.771492 6.395946 3.875707 3.428682 6.259748 3.916611 7.445736 7.070669 4.482562 3.936427 6.420995 7.294884 2.743690 3.230780 1.773030 6.529416 6.514722 5.711353 0.000000 2.801789 1.871721 3.279209 4.030973 2.934834 2.988367 3.891213 4.525742 7.721489 5.108287 5.356133 5.961850 3.577661 3.375724 5.776266 3.488232 6.990789 6.601269 3.841886 3.181191 5.629440 6.468283 3.184465 3.764102 2.319465 6.048054 5.918315 5.308103 0.971114 0.000000 3.802726 3.247646 3.871894 5.178723 3.621770 3.811416 4.373304 5.983196 8.245742 6.415334 5.656300 6.389955 4.482635 4.059127 6.069727 4.651514 7.602129 7.346498 5.292515 4.698117 6.980718 7.843392 3.321500 3.867025 2.382274 7.011673 7.039935 6.228659 0.962410 1.537211 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:-.5224,-1.4179,-.8294;-1.6584,-.6808,-1.2591;-.7563,-2.7662,-.7856;.5698,-1.1119,-1.6776;-.2233,-.9356,.565;-.2519,.0817,.7069;.5861,-1.3743,1.016;-.0092,2.0116,-2.1458;4.259,.0922,2.2947;1.4871,.3243,-2.1615;1.7988,-2.0049,1.6651;2.5801,-1.39,1.6718;-.3605,1.5924,.8444;-1.1319,1.7688,1.4351;2.0841,-2.8279,1.256;-.6199,1.9124,-.0566;3.7262,-.1969,1.5489;3.3108,.6149,1.1604;-.8922,2.0942,-1.7459;-1.3479,1.273,-1.9757;1.7649,1.253,-2.2683;2.3578,1.2824,-3.0257;-2.6644,1.6394,2.2209;-3.297,2.3559,2.3218;-3.1269,.9158,1.7441;2.4358,1.8799,.46;2.3395,1.7821,-.5027;1.5242,1.9536,.7929;-3.6692,-.4216,.7141;-3.0721,-.5684,-.0375;-3.7851,-1.2869,1.1194; 0.4912775 0.3586969 0.3368364 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= 1.75D-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 9.12552387e-01 -7.28084644e-02 6.32400397e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 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 0.000687616 0.001836402 -0.001584773 -0.007426098 0.002294025 0.006843420 0.007830489 0.001754539 0.002392445 -0.003130251 -0.004274506 -0.006231268 -0.000180858 0.002589554 -0.001195101 0.003166457 -0.001445816 0.000912381 -0.002103876 -0.001425914 0.003503745 0.000417176 -0.002816353 -0.001990000 -0.000457106 0.001398657 -0.003615643 0.004903016 -0.000791667 0.001611629 0.001099284 0.001100562 -0.001007533 0.001147470 -0.000166973 0.000025733 -0.002376362 0.000543396 -0.002141672 -0.000820337 -0.001081219 -0.001042715 0.002488451 -0.000813957 -0.000419538 -0.001357655 0.000522337 0.000180388 0.001186569 -0.000688260 0.000336999 -0.001530085 0.000013544 -0.000529486 -0.001761014 0.002317824 -0.001156607 0.002991659 -0.001151315 0.003346532 -0.003685790 0.004191640 -0.000670939 -0.000282153 -0.003259213 -0.000918809 -0.001965701 -0.001146093 -0.000759788 -0.000143886 0.003885595 -0.000042250 0.002418845 0.000175986 0.001756588 0.000340006 0.000237676 -0.002557744 -0.000727385 -0.003437943 0.002409102 -0.000770979 0.002679821 0.003673211 -0.002328565 0.002974511 0.000303471 -0.000685157 -0.004944706 0.001286596 0.003056219 -0.001072137 -0.002718375 0.007830489 0.002510840 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99019807810 -1012.99019932664 -0.000001248537 -1012.99019929502 0.000000031614 -1012.99019936217 -0.000000067143 -1012.99019936252 -0.000000000356 -1012.99019936251 0.000000000008 -1012.99019936 6 1.009878574896e+03 -4.560762442890e+03 1.458451915978e+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) PT60348.200S Fri Sep 30 01:18:53 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.847877 -0.394002 -0.328669 -0.346953 -0.989916 0.564463 0.602755 0.331348 0.279496 0.289752 -0.702917 0.455214 -0.921290 0.469448 0.273296 0.431870 -0.713953 0.431722 -0.565789 0.269605 -0.664262 0.311508 -0.671570 0.276610 0.397332 -0.607934 0.331990 0.315803 -0.494131 0.255407 0.265891 -0.00000 -24.66773 -24.66156 -24.64662 -19.17585 -19.16569 -19.14848 -19.14610 -19.14201 -19.13876 -19.13688 -19.13436 -19.12650 -6.87967 -1.21760 -1.17720 -1.16898 -1.07718 -1.05553 -1.04190 -1.03870 -1.03577 -1.02648 -1.02366 -1.01599 -1.00904 -0.60767 -0.60350 -0.58286 -0.56591 -0.56301 -0.56123 -0.55138 -0.54911 -0.54741 -0.53856 -0.53610 -0.52057 -0.50817 -0.45602 -0.45260 -0.44504 -0.44018 -0.43007 -0.42649 -0.42193 -0.41263 -0.40921 -0.40178 -0.39550 -0.38913 -0.38402 -0.38129 -0.37273 -0.35818 -0.35046 -0.34486 -0.33968 -0.33428 -0.33357 -0.33168 -0.32388 -0.01957 0.00005 0.00723 0.02631 0.03971 0.04276 0.05700 0.06609 0.08475 0.08662 0.09777 0.10420 0.10564 0.11802 0.12385 0.13163 0.13494 0.14040 0.14209 0.14693 0.14876 0.15663 0.16374 0.16930 0.17345 0.17817 0.18373 0.18743 0.19727 0.20632 0.20755 0.21339 0.21745 0.22162 0.22431 0.23093 0.23691 0.24032 0.24302 0.24741 0.24967 0.25104 0.25757 0.26548 0.26969 0.27198 0.27832 0.28116 0.28638 0.29018 0.29849 0.30331 0.31090 0.31464 0.32177 0.32523 0.33266 0.33911 0.34422 0.35377 0.36563 0.37413 0.37893 0.39508 0.41061 0.41794 0.42722 0.44138 0.46051 0.47787 0.48296 0.48460 0.48917 0.49739 0.49967 0.50922 0.52907 0.53862 0.55072 0.55585 0.55812 0.56801 0.57791 0.58249 0.58680 0.59801 0.60876 0.61302 0.63392 0.63763 0.65622 0.66508 0.67404 0.68761 0.69431 0.77808 0.91995 0.93749 0.94799 0.95021 0.95442 0.95729 0.97106 0.97740 0.98172 0.98642 1.00127 1.01153 1.02301 1.02688 1.03001 1.03987 1.04660 1.05398 1.06484 1.06920 1.07283 1.08862 1.09283 1.09622 1.10857 1.11836 1.14500 1.16682 1.20151 1.23367 1.24151 1.25384 1.26617 1.27782 1.28038 1.28493 1.30003 1.30727 1.30829 1.32468 1.33048 1.34307 1.34691 1.35560 1.35611 1.36747 1.37480 1.38161 1.39352 1.40099 1.40392 1.41822 1.42313 1.43078 1.43886 1.45544 1.45906 1.46572 1.47483 1.49386 1.50567 1.51257 1.52487 1.53087 1.54787 1.57167 1.58419 1.59384 1.60352 1.61281 1.62174 1.64689 1.65292 1.67666 1.69379 1.71578 1.72351 1.75113 1.75598 1.76035 1.77426 1.78730 1.83175 1.87161 1.90531 1.95644 2.00117 2.00561 2.01409 2.01925 2.02195 2.03800 2.07664 2.09303 2.09924 2.19684 2.22561 2.23479 2.25454 2.26096 2.27635 2.28866 2.30141 2.31707 2.32939 2.35721 2.37117 2.38557 2.41243 2.45506 2.47791 2.47997 2.48969 2.51193 2.53772 2.60880 2.65222 2.66832 2.67889 2.68084 2.70225 2.72177 2.74198 2.77992 2.79894 2.83370 2.86984 2.92969 3.05336 3.08603 3.09241 3.09571 3.10482 3.10999 3.11280 3.13116 3.13523 3.14479 3.15028 3.16313 3.16997 3.17644 3.19272 3.22639 3.23898 3.25672 3.27841 3.29118 3.29566 3.29762 3.30881 3.31255 3.33146 3.37297 3.45978 3.63182 3.66863 3.67826 3.69099 3.69792 3.71541 3.72126 3.74613 3.77349 3.79475 3.80155 3.80560 3.81964 3.82304 3.83854 3.87185 3.87868 3.88146 3.88582 3.89228 3.89485 3.90248 3.92707 3.93675 3.95437 3.96485 3.97917 4.07292 4.23885 4.25590 4.38473 4.65020 4.65356 4.96203 4.96611 4.97722 4.97978 4.99207 5.01121 5.02537 5.05223 5.12623 5.32839 5.36161 5.37599 5.38545 5.39538 5.40893 5.42880 5.47513 5.54092 5.62392 5.63583 5.63834 5.65232 5.65629 5.66842 5.67816 5.70461 5.80473 6.33541 6.33702 6.35550 6.39917 6.42757 6.44666 6.51467 6.63574 6.66900 14.54890 49.85867 49.86962 49.87180 49.88877 49.89102 49.91433 49.92150 49.93640 49.97060 66.83008 66.84415 66.84946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.887693 -0.415647 -0.307043 -0.374460 -0.899692 0.552811 0.583039 0.325801 0.282996 0.299662 -0.700237 0.442733 -0.926721 0.477929 0.274319 0.417132 -0.712973 0.422969 -0.576627 0.276113 -0.665038 0.312492 -0.671466 0.281171 0.390384 -0.638732 0.344873 0.329694 -0.571885 0.293495 0.265215 -0.00000 5.59767976e-01 2.31928616e-01 1.10205833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4228 0.5895 0.2801 1.5653 -70.2785 -85.6536 -74.7893 -3.8291 -7.2105 -3.4499 6.6286 -8.7465 2.1178 -3.8291 -7.2105 -3.4499 3.7908 -16.0457 -38.3232 -8.4107 -4.7548 30.0302 37.5068 16.6083 23.5302 -15.3297 -2028.5154 -1257.3487 -1006.0981 -8.9941 -15.3276 -110.9705 13.5547 -29.6150 -5.8011 -469.5710 -344.7729 -389.0596 5.0524 -79.4322 38.4671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9901994 9.707E-9 1.361E-5 -5.185565,4.9814589,0.2041061,2.8975438,-3.145738,5.8123749 C01 [X(B1F3H18O9)] -0.201163 -0.0675127 -0.5781452 0.000043310 -0.000012684 -0.000031259 -0.000016386 0.000002894 0.000017794 -0.000016588 -0.000000582 -0.000011006 -0.000025042 -0.000010313 0.000014775 -0.000009995 0.000011225 0.000024256 -0.000022540 0.000005057 -0.000005350 0.000029061 -0.000001076 -0.000041132 -0.000004002 0.000001896 -0.000009289 -0.000002661 -0.000000172 0.000000404 0.000026556 0.000012754 0.000000413 -0.000010701 0.000002188 0.000017376 0.000004831 -0.000000202 -0.000003500 0.000035263 -0.000012933 -0.000015091 -0.000017244 -0.000027061 0.000019667 -0.000000799 -0.000005222 -0.000001147 -0.000010226 0.000020569 -0.000013778 -0.000004006 -0.000001962 0.000010554 -0.000008225 -0.000002568 -0.000004060 0.000008650 -0.000005109 0.000015252 -0.000006349 -0.000003714 0.000001044 -0.000001990 0.000004466 -0.000001025 -0.000006894 0.000000552 0.000006301 -0.000004338 0.000016374 -0.000005818 0.000008982 0.000000425 -0.000001069 0.000019721 -0.000016195 0.000009318 0.000006498 0.000015961 0.000013796 0.000001140 -0.000001555 -0.000001261 -0.000006899 -0.000007087 -0.000001868 -0.000002306 0.000018731 0.000008402 -0.000006338 -0.000008739 -0.000009963 -0.000000482 0.000004084 -0.000002737 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.194,-.8104,.8541;.3775,-.6466,2.0053;2.5229,-.9224,1.1638;.7381,-1.9362,.1257;.995,.4332,.0293;.0246,.7536,-.0779;1.5201,.4638,-.8506;-2.4217,-1.592,.5818;.3626,.5168,-4.8423;-.7567,-2.4645,-.6645;2.2756,.4901,-2.1615;1.6805,.3135,-2.9382;-1.4313,1.1874,-.1492;-1.496,2.0447,.3368;3.0056,-.135,-2.2106;-1.9229,.5208,.3943;.4963,-.0146,-4.0527;-.3792,-.0692,-3.5912;-2.4325,-.8836,1.2483;-1.6757,-1.0684,1.8211;-1.6861,-2.5006,-.9581;-1.8573,-3.4065,-1.2342;-1.2294,3.3094,1.4822;-1.918,3.7647,1.9746;-.6165,2.9196,2.1435;-1.7638,-.1557,-2.6261;-1.8563,-1.0136,-2.1777;-1.7792,.5009,-1.9078;.49,1.9469,3.13;.4928,1.0135,2.8621;1.4166,2.2056,3.1595; Gaussian 16 GINC-CIBELES2-065 LAMSABHI Optimization 9Agua-BF3 CONF162 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.194,-.8104,.8541;.3775,-.6466,2.0053;2.5229,-.9224,1.1638;.7381,-1.9362,.1257;.995,.4332,.0293;.0246,.7536,-.0779;1.5201,.4638,-.8506;-2.4217,-1.592,.5818;.3626,.5168,-4.8423;-.7567,-2.4645,-.6645;2.2756,.4901,-2.1615;1.6805,.3135,-2.9382;-1.4313,1.1874,-.1492;-1.496,2.0447,.3368;3.0056,-.135,-2.2106;-1.9229,.5208,.3943;.4963,-.0146,-4.0527;-.3792,-.0692,-3.5912;-2.4325,-.8836,1.2483;-1.6757,-1.0684,1.8211;-1.6861,-2.5006,-.9581;-1.8573,-3.4065,-1.2342;-1.2294,3.3094,1.4822;-1.918,3.7647,1.9746;-.6165,2.9196,2.1435;-1.7638,-.1557,-2.6261;-1.8563,-1.0136,-2.1777;-1.7792,.5009,-1.9078;.49,1.9469,3.13;.4928,1.0135,2.8621;1.4166,2.2056,3.1595; Optimization 9Agua-BF3 CONF162 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/CONF162/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 1 1 1 1 4 5 5 6 7 8 8 9 10 11 11 12 13 13 14 16 17 18 19 21 23 23 25 26 26 29 29 2 3 4 5 10 6 7 13 11 19 21 17 21 12 15 17 14 16 23 19 18 26 20 22 24 25 29 27 28 30 31 1.4207 1.3691 1.4163 1.5055 1.7715 1.0275 1.0252 1.5208 1.5132 0.9728 1.9334 0.9612 0.9753 0.9943 0.9624 1.659 0.9875 0.9907 1.727 1.7208 0.9912 1.69 0.9669 0.9623 0.9612 0.9823 1.773 0.9724 0.9733 0.9711 0.9624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 19 7 7 12 6 6 14 13 9 9 12 8 8 16 8 8 10 14 14 24 18 18 27 25 25 30 1 1 1 1 1 1 4 5 5 5 8 11 11 11 13 13 13 14 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 10 6 7 7 21 12 15 15 14 16 16 23 12 18 18 16 20 20 10 22 22 24 25 25 27 28 28 30 31 31 112.5813 108.87 105.8239 111.3276 108.6521 109.4067 137.5684 116.0817 115.2879 112.6343 153.1562 112.0168 114.3094 107.3867 106.6989 104.914 106.3581 162.1666 122.8085 106.865 109.1818 104.5361 104.953 102.6014 96.0479 127.1024 106.9039 125.1672 104.6096 106.8658 112.7276 113.5698 104.6766 112.0578 118.0603 105.3155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 4 11 13 17 23 5 5 4 11 13 17 23 6 7 10 12 16 18 25 6 7 10 12 16 18 25 13 11 21 17 19 26 29 13 11 21 17 19 26 29 9 22 9 4 1 1 5 9 22 9 4 1 1 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 183.264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8959 179.4501 172.4787 166.7359 173.0415 169.8499 178.2373 179.7596 198.2904 174.4481 185.7406 178.706 184.3518 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 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 21 21 19 19 7 7 15 15 6 16 6 6 14 14 13 13 9 9 12 12 14 14 24 24 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 8 8 8 8 11 11 11 11 13 13 13 13 13 13 14 14 17 17 17 17 23 23 23 23 4 4 4 5 5 5 5 5 5 21 21 11 11 11 11 13 13 13 13 19 19 21 21 17 17 17 17 14 14 19 19 19 19 23 23 26 26 26 26 29 29 29 29 10 10 10 6 7 6 7 6 7 8 22 12 15 12 15 14 16 14 16 16 20 10 22 9 18 9 18 23 23 8 20 8 20 24 25 27 28 27 28 30 31 30 31 59.1008 -176.2126 -56.1093 -44.7241 -179.5659 -165.8495 59.3087 72.4218 -62.4201 -35.5568 -165.6908 104.0285 -18.1164 -31.7942 -153.9391 112.8421 0.8693 -110.9128 137.1144 37.1636 -70.446 45.1478 161.6831 128.6754 4.1174 -106.7976 128.6444 -33.8859 77.712 -77.616 29.894 171.2018 -81.2882 -130.2993 -6.9035 146.2766 -96.6911 -79.5711 37.4611 -9.8114 110.4078 123.1155 -116.6653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00073 0.00087 0.00096 0.00142 0.00191 0.00237 0.00312 0.00364 0.00489 0.00504 0.00647 0.00706 0.00802 0.00874 0.00906 0.01034 0.01136 0.01279 0.01352 0.01422 0.01518 0.01561 0.01683 0.01705 0.01832 0.01870 0.01941 0.02053 0.02176 0.02302 0.02390 0.02544 0.02585 0.02640 0.02686 0.02863 0.03077 0.03364 0.03476 0.03618 0.04345 0.04963 0.05792 0.06002 0.06330 0.06742 0.07171 0.07414 0.07952 0.08173 0.08411 0.08954 0.09283 0.10107 0.10333 0.11889 0.13334 0.17217 0.18072 0.19919 0.24366 0.28480 0.29225 0.30923 0.35233 0.37475 0.40678 0.43042 0.43592 0.44323 0.46256 0.47157 0.48036 0.48556 0.48930 0.49184 0.49771 0.51953 0.53905 0.53943 0.53974 0.54322 0.54334 1.02372 1.20303 2.93750 Angle between quadratic step and forces= 82.35 degrees. 1 2 3 0.00138141 0.00000648 0.00000000 0.00000137 0.00000030 0.00000030 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 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 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 2.68483 2.58725 2.67639 2.84494 3.34763 1.94172 1.93735 2.87387 2.85952 1.83825 3.65360 1.81631 1.84306 1.87887 1.81858 3.13503 1.86616 1.87217 3.26357 3.25181 1.87309 3.19367 1.82725 1.81854 1.81638 1.85624 3.35054 1.83765 1.83925 1.83514 1.81869 1.96491 1.90014 1.84698 1.94303 1.89634 1.90951 2.40102 2.02601 2.01215 1.96584 2.67308 1.95506 1.99507 1.87425 1.86225 1.83109 1.85630 2.83034 2.14341 1.86515 1.90558 1.82450 1.83177 1.79073 1.67635 2.21835 1.86582 2.18458 1.82578 1.86516 1.96747 1.98217 1.82695 1.95578 2.06054 1.83810 3.19856 3.12232 3.13199 3.01032 2.91009 3.02014 2.96444 3.11083 3.13740 3.46082 3.04469 3.24178 3.11901 3.21755 1.03150 -3.07549 -0.97929 -0.78058 -3.13402 -2.89462 1.03513 1.26400 -1.08944 -0.62058 -2.89185 1.81564 -0.31619 -0.55491 -2.68674 1.96947 0.01517 -1.93579 2.39310 0.64863 -1.22952 0.78798 2.82190 2.24581 0.07186 -1.86397 2.24527 -0.59142 1.35633 -1.35466 0.52175 2.98803 -1.41875 -2.27415 -0.12049 2.55301 -1.68758 -1.38878 0.65382 -0.17124 1.92698 2.14877 -2.03619 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00008 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00005 -0.00001 -0.00002 0.00002 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00006 0.00011 -0.00015 -0.00154 0.00009 0.00028 -0.00047 -0.00098 0.00002 -0.00034 -0.00000 0.00007 0.00003 0.00001 -0.00025 0.00002 -0.00005 -0.00038 0.00042 0.00005 -0.00051 -0.00002 -0.00000 -0.00001 0.00010 -0.00120 0.00001 -0.00001 0.00006 0.00000 0.00014 -0.00023 -0.00000 -0.00008 0.00002 0.00016 0.00031 -0.00002 0.00006 0.00035 0.00025 -0.00026 -0.00016 0.00005 -0.00013 0.00033 0.00000 0.00032 0.00004 0.00003 0.00055 -0.00079 0.00010 0.00051 -0.00049 -0.00116 0.00003 0.00043 0.00004 -0.00000 -0.00059 0.00020 -0.00006 -0.00070 -0.00040 0.00002 0.00034 -0.00003 0.00160 -0.00025 -0.00037 -0.00010 0.00055 0.00013 0.00016 -0.00017 -0.00016 0.00009 0.00036 0.00020 0.00418 0.00413 0.00422 -0.00062 -0.00123 -0.00080 -0.00141 -0.00081 -0.00142 -0.00344 -0.00140 0.00157 0.00186 0.00115 0.00144 -0.00069 -0.00072 -0.00009 -0.00012 -0.00051 -0.00081 0.00054 -0.00043 0.00019 -0.00043 -0.00024 -0.00086 0.00561 0.00592 0.00038 0.00039 0.00048 0.00049 -0.00684 -0.00646 -0.00021 -0.00058 0.00042 0.00005 0.00211 0.00140 0.00273 0.00202 0.00011 -0.00006 0.00011 -0.00015 -0.00154 0.00009 0.00028 -0.00047 -0.00098 0.00002 -0.00034 -0.00000 0.00007 0.00003 0.00001 -0.00025 0.00002 -0.00005 -0.00038 0.00042 0.00005 -0.00051 -0.00002 -0.00000 -0.00001 0.00010 -0.00120 0.00001 -0.00001 0.00006 0.00000 0.00014 -0.00023 -0.00000 -0.00008 0.00002 0.00016 0.00031 -0.00002 0.00006 0.00035 0.00025 -0.00026 -0.00016 0.00005 -0.00013 0.00033 0.00000 0.00032 0.00004 0.00003 0.00055 -0.00079 0.00010 0.00051 -0.00049 -0.00116 0.00003 0.00043 0.00004 -0.00000 -0.00059 0.00020 -0.00006 -0.00070 -0.00040 0.00002 0.00034 -0.00003 0.00160 -0.00025 -0.00037 -0.00010 0.00055 0.00013 0.00016 -0.00017 -0.00016 0.00009 0.00036 0.00020 0.00418 0.00413 0.00422 -0.00062 -0.00123 -0.00080 -0.00141 -0.00081 -0.00142 -0.00344 -0.00140 0.00157 0.00186 0.00115 0.00144 -0.00069 -0.00072 -0.00009 -0.00012 -0.00051 -0.00081 0.00054 -0.00043 0.00019 -0.00043 -0.00024 -0.00086 0.00561 0.00592 0.00038 0.00039 0.00048 0.00049 -0.00684 -0.00646 -0.00021 -0.00058 0.00042 0.00005 0.00211 0.00140 0.00273 0.00202 2.68493 2.58719 2.67650 2.84479 3.34609 1.94181 1.93764 2.87340 2.85855 1.83828 3.65326 1.81631 1.84312 1.87890 1.81859 3.13478 1.86619 1.87212 3.26319 3.25223 1.87314 3.19316 1.82723 1.81854 1.81637 1.85634 3.34934 1.83766 1.83924 1.83519 1.81869 1.96505 1.89991 1.84698 1.94295 1.89636 1.90967 2.40133 2.02599 2.01221 1.96619 2.67333 1.95480 1.99492 1.87430 1.86212 1.83142 1.85630 2.83066 2.14346 1.86517 1.90613 1.82371 1.83187 1.79124 1.67586 2.21720 1.86586 2.18501 1.82582 1.86516 1.96687 1.98237 1.82689 1.95508 2.06014 1.83812 3.19890 3.12230 3.13360 3.01007 2.90972 3.02005 2.96499 3.11096 3.13756 3.46065 3.04454 3.24187 3.11937 3.21775 1.03568 -3.07136 -0.97507 -0.78121 -3.13525 -2.89542 1.03372 1.26318 -1.09086 -0.62402 -2.89325 1.81721 -0.31433 -0.55376 -2.68530 1.96878 0.01445 -1.93589 2.39297 0.64812 -1.23033 0.78852 2.82147 2.24600 0.07143 -1.86421 2.24441 -0.58581 1.36225 -1.35427 0.52214 2.98851 -1.41826 -2.28099 -0.12695 2.55280 -1.68816 -1.38836 0.65387 -0.16913 1.92838 2.15150 -2.03418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000015 0.004389 0.001384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.889499e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1079.4743408501 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) -0.0325881971 0.000000 1.420750 0.000000 1.369112 2.320962 0.000000 1.416286 2.307806 2.300174 0.000000 1.505476 2.334838 2.336521 2.385214 0.000000 2.163894 2.534735 3.254627 2.790300 1.027514 0.000000 2.153159 3.270245 2.642913 2.706377 1.025203 1.708108 0.000000 3.709175 3.279542 5.023529 3.211069 4.009974 3.452733 4.670720 0.000000 5.907845 6.945742 6.543094 5.553330 4.913255 4.782240 4.156505 6.451382 0.000000 2.974498 3.423301 4.059156 1.771488 3.456355 3.363155 3.713939 2.255350 5.253102 0.000000 3.457611 4.717667 3.621301 3.671725 2.538280 3.078551 1.513195 5.824482 3.293513 4.490562 0.000000 3.985209 5.201687 4.366196 3.916221 3.048047 3.334197 2.099122 5.731442 2.324651 4.339039 0.994256 0.000000 3.448170 3.358094 4.670202 3.812998 2.547016 1.520787 3.118719 3.039794 5.068892 3.749284 4.275091 4.269160 0.000000 3.956661 3.679222 5.063522 4.569834 2.982677 2.037422 3.606429 3.760600 5.710734 4.677793 4.783632 4.879856 0.987531 0.000000 3.623660 4.994222 3.498523 3.720752 3.063161 3.771532 2.101149 6.275018 3.786364 4.687450 0.962351 1.576863 5.067982 5.612944 0.000000 3.420239 3.041278 4.737039 3.631764 2.941852 2.017382 3.661586 2.178906 5.713680 3.375311 4.915274 4.912549 0.990709 1.583607 5.612992 0.000000 5.019689 6.092004 5.669503 4.605416 4.136703 4.075725 3.395660 5.699228 0.961152 4.364818 2.645247 1.658988 4.516439 5.241948 3.115226 5.090700 0.000000 4.773371 5.676794 5.635591 4.306864 3.904960 3.630821 3.376693 4.889195 1.568140 3.800679 3.066685 2.194374 3.812280 4.598354 3.656130 4.314543 0.991194 0.000000 3.648532 2.919754 4.956232 3.524363 3.868716 3.236742 4.673730 0.972761 6.846142 2.994403 5.973210 5.989724 2.691537 3.206605 6.488249 1.720785 6.118312 5.319767 0.000000 3.039148 2.104110 4.252210 3.074755 3.549277 3.133202 4.438312 1.538388 7.146252 2.995336 5.822547 5.985383 3.005051 3.453464 6.248233 2.149905 6.350562 5.654383 0.966941 0.000000 3.799481 4.059251 4.970814 2.714802 4.095186 3.780413 4.367973 1.933402 5.328177 0.975304 5.107582 4.814006 3.784356 4.730007 5.401607 3.318752 4.529871 3.814842 2.835568 3.126605 0.000000 4.517859 4.806811 5.577364 3.278300 4.947216 4.710097 5.151005 2.628473 5.773967 1.556633 5.755300 5.409094 4.739518 5.684529 5.941701 4.252037 4.998797 4.344830 3.585958 3.851607 0.962331 0.000000 4.820758 4.301785 5.664718 5.764324 3.915475 3.246292 4.593395 5.124044 7.094566 6.178149 5.788745 6.081334 2.684182 1.727009 6.590587 3.072599 6.682998 6.154423 4.368403 4.413474 6.318260 7.271614 0.000000 5.645438 4.972877 6.507508 6.555402 4.834031 4.129496 5.540585 5.557631 7.887941 6.864086 6.739111 6.999620 3.374784 2.412181 7.547510 3.608332 7.512640 6.931355 4.732667 4.841542 6.921603 7.856558 0.961188 0.000000 4.342015 3.704690 5.057337 5.430039 3.639878 3.168164 4.422785 5.104099 7.452131 6.073958 5.727096 6.155624 2.986727 2.191620 6.434960 3.243534 6.945594 6.471155 4.308467 4.138772 6.335856 7.277898 0.982278 1.560964 0.000000 4.614023 5.125964 5.772965 4.123374 3.874130 3.243194 3.784221 3.575758 3.144172 3.192556 4.116999 3.490164 2.837200 3.700275 4.787572 3.099318 2.676453 1.690017 3.998481 4.540728 2.878713 3.537474 5.400971 6.046379 5.789879 0.000000 4.305505 4.756207 5.509182 3.589937 3.885070 3.327133 3.917127 2.875564 3.790254 2.367198 4.396998 3.853411 3.023285 3.975641 4.940773 2.995682 3.169911 2.252043 3.476566 4.003254 1.930693 2.572150 5.698808 6.330641 5.973275 0.972445 0.000000 4.264672 4.613005 5.474343 4.051085 3.384212 2.581826 3.464747 3.315226 3.633085 3.374090 4.062722 3.614782 1.919666 2.738909 4.836394 2.306669 3.169301 2.262501 3.507757 4.046949 3.149562 3.965775 4.436442 5.073846 4.859516 0.973289 1.540306 0.000000 3.643877 2.829140 4.028834 4.915902 3.487175 3.454193 4.371043 5.243602 8.100590 5.950918 5.771492 6.395946 3.875707 3.428682 6.259748 3.916611 7.445736 7.070669 4.482562 3.936427 6.420995 7.294884 2.743690 3.230780 1.773030 6.529416 6.514722 5.711353 0.000000 2.801789 1.871721 3.279209 4.030973 2.934834 2.988367 3.891213 4.525742 7.721489 5.108287 5.356133 5.961850 3.577661 3.375724 5.776266 3.488232 6.990789 6.601269 3.841886 3.181191 5.629440 6.468283 3.184465 3.764102 2.319465 6.048054 5.918315 5.308103 0.971114 0.000000 3.802726 3.247646 3.871894 5.178723 3.621770 3.811416 4.373304 5.983196 8.245742 6.415334 5.656300 6.389955 4.482635 4.059127 6.069727 4.651514 7.602129 7.346498 5.292515 4.698117 6.980718 7.843392 3.321500 3.867025 2.382274 7.011673 7.039935 6.228659 0.962410 1.537211 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:-.5224,-1.4179,-.8294;-1.6584,-.6808,-1.2591;-.7563,-2.7662,-.7856;.5698,-1.1119,-1.6776;-.2233,-.9356,.565;-.2519,.0817,.7069;.5861,-1.3743,1.016;-.0092,2.0116,-2.1458;4.259,.0922,2.2947;1.4871,.3243,-2.1615;1.7988,-2.0049,1.6651;2.5801,-1.39,1.6718;-.3605,1.5924,.8444;-1.1319,1.7688,1.4351;2.0841,-2.8279,1.256;-.6199,1.9124,-.0566;3.7262,-.1969,1.5489;3.3108,.6149,1.1604;-.8922,2.0942,-1.7459;-1.3479,1.273,-1.9757;1.7649,1.253,-2.2683;2.3578,1.2824,-3.0257;-2.6644,1.6394,2.2209;-3.297,2.3559,2.3218;-3.1269,.9158,1.7441;2.4358,1.8799,.46;2.3395,1.7821,-.5027;1.5242,1.9536,.7929;-3.6692,-.4216,.7141;-3.0721,-.5684,-.0375;-3.7851,-1.2869,1.1194; 0.4912775 0.3586969 0.3368364 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= 1.75D-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 -1012.99019936257 -1012.99019936 1 1.009878587396e+03 -4.560762456224e+03 1.458451916813e+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 80.39% 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= 4.35D+01 9.32D-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= 2.74D+00 1.84D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 5.48D-02 2.65D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 2.02D-04 1.25D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 3.50D-07 4.17D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.16D-10 1.12D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.12D-13 4.49D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.75D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.039 -0.279 93.127 -0.313 -0.835 88.646 110.373 -0.357 111.569 -1.012 0.039 105.783 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9952.800S Fri Sep 30 01:41:11 2022 -24.66773 -24.66157 -24.64663 -19.17585 -19.16569 -19.14848 -19.14610 -19.14201 -19.13876 -19.13688 -19.13436 -19.12650 -6.87967 -1.21760 -1.17720 -1.16898 -1.07718 -1.05553 -1.04190 -1.03870 -1.03577 -1.02648 -1.02366 -1.01599 -1.00904 -0.60767 -0.60350 -0.58286 -0.56591 -0.56301 -0.56123 -0.55138 -0.54911 -0.54741 -0.53856 -0.53610 -0.52057 -0.50817 -0.45602 -0.45260 -0.44504 -0.44018 -0.43007 -0.42650 -0.42193 -0.41263 -0.40921 -0.40178 -0.39550 -0.38913 -0.38402 -0.38129 -0.37273 -0.35818 -0.35046 -0.34486 -0.33968 -0.33428 -0.33357 -0.33168 -0.32388 -0.01957 0.00005 0.00723 0.02631 0.03971 0.04276 0.05700 0.06609 0.08475 0.08662 0.09777 0.10420 0.10564 0.11802 0.12385 0.13163 0.13494 0.14040 0.14209 0.14693 0.14876 0.15663 0.16374 0.16930 0.17345 0.17817 0.18373 0.18743 0.19727 0.20632 0.20755 0.21339 0.21745 0.22162 0.22431 0.23093 0.23691 0.24032 0.24302 0.24741 0.24967 0.25104 0.25757 0.26548 0.26969 0.27198 0.27832 0.28116 0.28638 0.29018 0.29849 0.30331 0.31090 0.31464 0.32177 0.32523 0.33266 0.33911 0.34422 0.35377 0.36563 0.37413 0.37893 0.39508 0.41061 0.41794 0.42722 0.44138 0.46051 0.47787 0.48296 0.48460 0.48917 0.49739 0.49967 0.50922 0.52907 0.53862 0.55072 0.55585 0.55812 0.56801 0.57791 0.58249 0.58680 0.59801 0.60876 0.61302 0.63392 0.63763 0.65622 0.66508 0.67404 0.68761 0.69431 0.77808 0.91995 0.93749 0.94799 0.95021 0.95442 0.95729 0.97106 0.97740 0.98172 0.98642 1.00127 1.01153 1.02301 1.02688 1.03001 1.03987 1.04660 1.05398 1.06484 1.06920 1.07283 1.08862 1.09283 1.09622 1.10857 1.11836 1.14500 1.16682 1.20151 1.23367 1.24151 1.25384 1.26617 1.27782 1.28038 1.28493 1.30003 1.30727 1.30829 1.32468 1.33048 1.34307 1.34691 1.35560 1.35611 1.36747 1.37480 1.38161 1.39352 1.40099 1.40392 1.41822 1.42313 1.43078 1.43886 1.45544 1.45906 1.46572 1.47483 1.49386 1.50567 1.51257 1.52487 1.53087 1.54787 1.57167 1.58419 1.59384 1.60352 1.61281 1.62174 1.64689 1.65292 1.67666 1.69379 1.71578 1.72351 1.75113 1.75598 1.76035 1.77426 1.78730 1.83175 1.87161 1.90531 1.95644 2.00117 2.00561 2.01409 2.01925 2.02195 2.03800 2.07664 2.09303 2.09924 2.19684 2.22561 2.23479 2.25454 2.26096 2.27635 2.28866 2.30141 2.31707 2.32939 2.35721 2.37117 2.38557 2.41243 2.45506 2.47791 2.47997 2.48969 2.51193 2.53772 2.60880 2.65222 2.66832 2.67889 2.68084 2.70225 2.72177 2.74198 2.77992 2.79894 2.83370 2.86984 2.92969 3.05336 3.08603 3.09241 3.09571 3.10482 3.10999 3.11280 3.13116 3.13523 3.14479 3.15028 3.16313 3.16997 3.17644 3.19272 3.22639 3.23897 3.25672 3.27841 3.29118 3.29566 3.29762 3.30881 3.31255 3.33146 3.37297 3.45978 3.63182 3.66863 3.67826 3.69099 3.69792 3.71541 3.72126 3.74613 3.77349 3.79475 3.80155 3.80560 3.81964 3.82304 3.83854 3.87185 3.87868 3.88146 3.88582 3.89228 3.89485 3.90248 3.92707 3.93675 3.95437 3.96485 3.97917 4.07292 4.23885 4.25590 4.38473 4.65020 4.65356 4.96203 4.96611 4.97722 4.97978 4.99207 5.01121 5.02537 5.05223 5.12623 5.32839 5.36161 5.37599 5.38545 5.39538 5.40893 5.42880 5.47513 5.54092 5.62392 5.63583 5.63834 5.65232 5.65629 5.66842 5.67816 5.70461 5.80473 6.33541 6.33702 6.35550 6.39917 6.42757 6.44666 6.51467 6.63574 6.66900 14.54890 49.85867 49.86962 49.87180 49.88877 49.89102 49.91433 49.92150 49.93641 49.97060 66.83008 66.84415 66.84946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.887692 -0.415647 -0.307042 -0.374460 -0.899692 0.552811 0.583039 0.325801 0.282996 0.299662 -0.700237 0.442733 -0.926722 0.477929 0.274319 0.417133 -0.712973 0.422969 -0.576626 0.276112 -0.665038 0.312492 -0.671466 0.281171 0.390384 -0.638731 0.344873 0.329694 -0.571885 0.293495 0.265214 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.887692 -0.415647 -0.307042 -0.374460 0.236157 0.016816 -0.031660 -0.007008 0.025287 -0.052884 0.000089 0.035835 -0.013176 0.00000 5.59768201e-01 2.31929369e-01 1.10206344e-01 9.80394814e+01 -2.78795207e-01 9.31273478e+01 -3.12803694e-01 -8.35356019e-01 8.86461436e+01 -4.9572 -2.2960 -0.0005 -0.0004 0.0008 1.0060 28.7000 34.1476 37.6983 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 28.6971 34.1471 37.6887 41.6792 57.1142 58.6010 66.9910 72.4972 80.9825 91.3223 99.9104 114.1586 147.7926 159.0702 166.3851 192.7131 202.3238 207.4938 224.4496 235.3475 248.7131 257.3208 267.2075 285.8750 293.1348 303.1867 316.7619 329.2083 347.1313 352.0358 357.3821 366.5731 405.3980 426.7770 455.2812 473.9991 494.1151 499.1381 508.1602 517.2464 554.4631 576.3215 590.8143 604.7684 639.7775 679.7275 742.5219 760.5089 788.5244 817.6549 891.7930 909.2587 941.3414 976.2572 993.8410 1004.9467 1090.6582 1141.6400 1187.0453 1380.3107 1625.0542 1639.0636 1645.8168 1658.3684 1675.7195 1684.8872 1696.2066 1720.1059 1761.3601 2591.8870 2745.2600 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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 CONF162 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 1079.4743408501 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) -0.0325881971 0.000000 1.420750 0.000000 1.369112 2.320962 0.000000 1.416286 2.307806 2.300174 0.000000 1.505476 2.334838 2.336521 2.385214 0.000000 2.163894 2.534735 3.254627 2.790300 1.027514 0.000000 2.153159 3.270245 2.642913 2.706377 1.025203 1.708108 0.000000 3.709175 3.279542 5.023529 3.211069 4.009974 3.452733 4.670720 0.000000 5.907845 6.945742 6.543094 5.553330 4.913255 4.782240 4.156505 6.451382 0.000000 2.974498 3.423301 4.059156 1.771488 3.456355 3.363155 3.713939 2.255350 5.253102 0.000000 3.457611 4.717667 3.621301 3.671725 2.538280 3.078551 1.513195 5.824482 3.293513 4.490562 0.000000 3.985209 5.201687 4.366196 3.916221 3.048047 3.334197 2.099122 5.731442 2.324651 4.339039 0.994256 0.000000 3.448170 3.358094 4.670202 3.812998 2.547016 1.520787 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4.422785 5.104099 7.452131 6.073958 5.727096 6.155624 2.986727 2.191620 6.434960 3.243534 6.945594 6.471155 4.308467 4.138772 6.335856 7.277898 0.982278 1.560964 0.000000 4.614023 5.125964 5.772965 4.123374 3.874130 3.243194 3.784221 3.575758 3.144172 3.192556 4.116999 3.490164 2.837200 3.700275 4.787572 3.099318 2.676453 1.690017 3.998481 4.540728 2.878713 3.537474 5.400971 6.046379 5.789879 0.000000 4.305505 4.756207 5.509182 3.589937 3.885070 3.327133 3.917127 2.875564 3.790254 2.367198 4.396998 3.853411 3.023285 3.975641 4.940773 2.995682 3.169911 2.252043 3.476566 4.003254 1.930693 2.572150 5.698808 6.330641 5.973275 0.972445 0.000000 4.264672 4.613005 5.474343 4.051085 3.384212 2.581826 3.464747 3.315226 3.633085 3.374090 4.062722 3.614782 1.919666 2.738909 4.836394 2.306669 3.169301 2.262501 3.507757 4.046949 3.149562 3.965775 4.436442 5.073846 4.859516 0.973289 1.540306 0.000000 3.643877 2.829140 4.028834 4.915902 3.487175 3.454193 4.371043 5.243602 8.100590 5.950918 5.771492 6.395946 3.875707 3.428682 6.259748 3.916611 7.445736 7.070669 4.482562 3.936427 6.420995 7.294884 2.743690 3.230780 1.773030 6.529416 6.514722 5.711353 0.000000 2.801789 1.871721 3.279209 4.030973 2.934834 2.988367 3.891213 4.525742 7.721489 5.108287 5.356133 5.961850 3.577661 3.375724 5.776266 3.488232 6.990789 6.601269 3.841886 3.181191 5.629440 6.468283 3.184465 3.764102 2.319465 6.048054 5.918315 5.308103 0.971114 0.000000 3.802726 3.247646 3.871894 5.178723 3.621770 3.811416 4.373304 5.983196 8.245742 6.415334 5.656300 6.389955 4.482635 4.059127 6.069727 4.651514 7.602129 7.346498 5.292515 4.698117 6.980718 7.843392 3.321500 3.867025 2.382274 7.011673 7.039935 6.228659 0.962410 1.537211 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:-.5224,-1.4179,-.8294;-1.6584,-.6808,-1.2591;-.7563,-2.7662,-.7856;.5698,-1.1119,-1.6776;-.2233,-.9356,.565;-.2519,.0817,.7069;.5861,-1.3743,1.016;-.0092,2.0116,-2.1458;4.259,.0922,2.2947;1.4871,.3243,-2.1615;1.7988,-2.0049,1.6651;2.5801,-1.39,1.6718;-.3605,1.5924,.8444;-1.1319,1.7688,1.4351;2.0841,-2.8279,1.256;-.6199,1.9124,-.0566;3.7262,-.1969,1.5489;3.3108,.6149,1.1604;-.8922,2.0942,-1.7459;-1.3479,1.273,-1.9757;1.7649,1.253,-2.2683;2.3578,1.2824,-3.0257;-2.6644,1.6394,2.2209;-3.297,2.3559,2.3218;-3.1269,.9158,1.7441;2.4358,1.8799,.46;2.3395,1.7821,-.5027;1.5242,1.9536,.7929;-3.6692,-.4216,.7141;-3.0721,-.5684,-.0375;-3.7851,-1.2869,1.1194; 0.4912775 0.3586969 0.3368364 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= 1.75D-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 -1012.99019936258 -1012.99019936 1 1.009878571097e+03 -4.560762454946e+03 1.458451931834e+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. PT105.800S Fri Sep 30 01:41:27 2022 -24.66773 -24.66156 -24.64662 -19.17585 -19.16569 -19.14848 -19.14610 -19.14201 -19.13876 -19.13688 -19.13436 -19.12650 -6.87967 -1.21760 -1.17720 -1.16898 -1.07718 -1.05553 -1.04190 -1.03870 -1.03577 -1.02648 -1.02366 -1.01599 -1.00904 -0.60767 -0.60350 -0.58286 -0.56591 -0.56301 -0.56123 -0.55138 -0.54911 -0.54741 -0.53856 -0.53610 -0.52057 -0.50817 -0.45602 -0.45260 -0.44504 -0.44018 -0.43007 -0.42649 -0.42193 -0.41263 -0.40921 -0.40178 -0.39550 -0.38913 -0.38402 -0.38129 -0.37273 -0.35818 -0.35046 -0.34486 -0.33968 -0.33428 -0.33357 -0.33168 -0.32388 -0.01957 0.00005 0.00723 0.02631 0.03971 0.04276 0.05700 0.06609 0.08475 0.08662 0.09777 0.10420 0.10564 0.11802 0.12385 0.13163 0.13494 0.14040 0.14209 0.14693 0.14876 0.15663 0.16374 0.16930 0.17345 0.17817 0.18373 0.18743 0.19727 0.20632 0.20755 0.21339 0.21745 0.22162 0.22431 0.23093 0.23691 0.24032 0.24302 0.24741 0.24967 0.25104 0.25757 0.26548 0.26969 0.27198 0.27832 0.28116 0.28638 0.29018 0.29849 0.30331 0.31090 0.31464 0.32177 0.32523 0.33266 0.33911 0.34422 0.35377 0.36563 0.37413 0.37893 0.39508 0.41061 0.41794 0.42722 0.44138 0.46051 0.47787 0.48296 0.48460 0.48917 0.49739 0.49967 0.50922 0.52907 0.53862 0.55072 0.55585 0.55812 0.56801 0.57791 0.58249 0.58680 0.59801 0.60876 0.61302 0.63392 0.63763 0.65622 0.66508 0.67404 0.68761 0.69431 0.77808 0.91995 0.93749 0.94799 0.95021 0.95442 0.95729 0.97106 0.97740 0.98172 0.98642 1.00127 1.01153 1.02301 1.02688 1.03001 1.03987 1.04660 1.05398 1.06484 1.06920 1.07283 1.08862 1.09283 1.09622 1.10857 1.11836 1.14500 1.16682 1.20151 1.23367 1.24151 1.25384 1.26617 1.27782 1.28038 1.28493 1.30003 1.30727 1.30829 1.32468 1.33048 1.34307 1.34691 1.35560 1.35611 1.36747 1.37480 1.38161 1.39352 1.40099 1.40392 1.41822 1.42313 1.43078 1.43886 1.45544 1.45906 1.46572 1.47483 1.49386 1.50567 1.51257 1.52487 1.53087 1.54787 1.57167 1.58419 1.59384 1.60352 1.61281 1.62174 1.64689 1.65292 1.67666 1.69379 1.71578 1.72351 1.75113 1.75598 1.76035 1.77426 1.78730 1.83175 1.87161 1.90531 1.95644 2.00117 2.00561 2.01409 2.01925 2.02195 2.03800 2.07664 2.09303 2.09924 2.19684 2.22561 2.23479 2.25454 2.26096 2.27635 2.28866 2.30141 2.31707 2.32939 2.35721 2.37117 2.38557 2.41243 2.45506 2.47791 2.47997 2.48969 2.51193 2.53772 2.60880 2.65222 2.66832 2.67889 2.68084 2.70225 2.72177 2.74198 2.77992 2.79894 2.83370 2.86984 2.92969 3.05336 3.08603 3.09241 3.09571 3.10482 3.10999 3.11280 3.13116 3.13523 3.14479 3.15028 3.16313 3.16997 3.17644 3.19272 3.22640 3.23898 3.25672 3.27841 3.29118 3.29566 3.29762 3.30881 3.31255 3.33146 3.37297 3.45978 3.63182 3.66863 3.67826 3.69099 3.69792 3.71541 3.72126 3.74613 3.77349 3.79475 3.80155 3.80560 3.81964 3.82304 3.83854 3.87185 3.87868 3.88146 3.88582 3.89228 3.89485 3.90248 3.92707 3.93675 3.95437 3.96485 3.97917 4.07292 4.23885 4.25590 4.38473 4.65020 4.65356 4.96203 4.96611 4.97722 4.97978 4.99207 5.01121 5.02537 5.05223 5.12623 5.32839 5.36161 5.37599 5.38545 5.39538 5.40892 5.42880 5.47513 5.54092 5.62392 5.63583 5.63834 5.65232 5.65629 5.66842 5.67816 5.70461 5.80473 6.33541 6.33702 6.35550 6.39917 6.42757 6.44666 6.51467 6.63574 6.66900 14.54890 49.85867 49.86962 49.87180 49.88877 49.89102 49.91433 49.92150 49.93640 49.97060 66.83008 66.84415 66.84946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.887693 -0.415646 -0.307042 -0.374460 -0.899693 0.552811 0.583039 0.325801 0.282996 0.299662 -0.700236 0.442733 -0.926721 0.477929 0.274319 0.417132 -0.712973 0.422969 -0.576627 0.276113 -0.665038 0.312491 -0.671466 0.281171 0.390384 -0.638732 0.344873 0.329694 -0.571885 0.293495 0.265215 -0.00000 1.4228 0.5895 0.2801 1.5653 -70.2785 -85.6536 -74.7893 -3.8291 -7.2105 -3.4499 6.6286 -8.7465 2.1178 -3.8291 -7.2105 -3.4499 3.7908 -16.0457 -38.3232 -8.4107 -4.7548 30.0301 37.5068 16.6083 23.5302 -15.3297 -2028.5155 -1257.3487 -1006.0982 -8.9941 -15.3276 -110.9704 13.5547 -29.6150 -5.8011 -469.5711 -344.7729 -389.0596 5.0524 -79.4322 38.4671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-065 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF162 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9901994 RMSD=3.997e-09 Dipole=-0.2011627,-0.0675126,-0.578146 Quadrupole=-5.1855658,4.9814636,0.2041022,2.8975443,-3.1457368,5.8123726 PG=C01 [X(B1F3H18O9)] 0 1.1939633412 -0.8104156069 0.8541493609 0 0.3774804394 -0.6466074163 2.0052586699 0 2.5228821663 -0.9224440299 1.1638145619 0 0.7381262369 -1.9362039293 0.1256730008 0 0.9949518039 0.4331859272 0.0293423678 0 0.0245943219 0.753626736 -0.07793593 0 1.5201194378 0.4637637698 -0.8506039907 0 -2.4216907136 -1.591973628 0.5817707873 0 0.3626163309 0.5168292081 -4.8423337788 0 -0.7567480685 -2.4644784524 -0.664546504 0 2.275580217 0.490073272 -2.1614608475 0 1.680537897 0.3135499823 -2.9381902332 0 -1.4312645604 1.1874426882 -0.1491543578 0 -1.4960138619 2.0446778356 0.3368222852 0 3.0056346025 -0.1350078894 -2.2105831109 0 -1.9228560588 0.5207654569 0.3943383455 0 0.4963099942 -0.0146140728 -4.0527091044 0 -0.3791739763 -0.0691786225 -3.5911718875 0 -2.4324768592 -0.8835512624 1.2483185124 0 -1.6756846918 -1.0683651133 1.8211045246 0 -1.6861128572 -2.5006414839 -0.9581283717 0 -1.8572890126 -3.4064803803 -1.2342373906 0 -1.2293518587 3.3093859786 1.4822319011 0 -1.9179814422 3.7646750501 1.974555934 0 -0.616503825 2.9195670932 2.1435402246 0 -1.7638293155 -0.1556702345 -2.6260779159 0 -1.8562803899 -1.0136080867 -2.1776985495 0 -1.779198795 0.5009012073 -1.9077674589 0 0.4900443578 1.9469053868 3.1300056609 0 0.4927818931 1.0134910819 2.8620658666 0 1.4165569431 2.2056271761 3.1595050499 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.194,-.8104,.8541;.3775,-.6466,2.0053;2.5229,-.9224,1.1638;.7381,-1.9362,.1257;.995,.4332,.0293;.0246,.7536,-.0779;1.5201,.4638,-.8506;-2.4217,-1.592,.5818;.3626,.5168,-4.8423;-.7567,-2.4645,-.6645;2.2756,.4901,-2.1615;1.6805,.3135,-2.9382;-1.4313,1.1874,-.1492;-1.496,2.0447,.3368;3.0056,-.135,-2.2106;-1.9229,.5208,.3943;.4963,-.0146,-4.0527;-.3792,-.0692,-3.5912;-2.4325,-.8836,1.2483;-1.6757,-1.0684,1.8211;-1.6861,-2.5006,-.9581;-1.8573,-3.4065,-1.2342;-1.2294,3.3094,1.4822;-1.918,3.7647,1.9746;-.6165,2.9196,2.1435;-1.7638,-.1557,-2.6261;-1.8563,-1.0136,-2.1777;-1.7792,.5009,-1.9078;.49,1.9469,3.13;.4928,1.0135,2.8621;1.4166,2.2056,3.1595; 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 CONF162 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 1079.4743408501 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) -0.0325881971 0.000000 1.420750 0.000000 1.369112 2.320962 0.000000 1.416286 2.307806 2.300174 0.000000 1.505476 2.334838 2.336521 2.385214 0.000000 2.163894 2.534735 3.254627 2.790300 1.027514 0.000000 2.153159 3.270245 2.642913 2.706377 1.025203 1.708108 0.000000 3.709175 3.279542 5.023529 3.211069 4.009974 3.452733 4.670720 0.000000 5.907845 6.945742 6.543094 5.553330 4.913255 4.782240 4.156505 6.451382 0.000000 2.974498 3.423301 4.059156 1.771488 3.456355 3.363155 3.713939 2.255350 5.253102 0.000000 3.457611 4.717667 3.621301 3.671725 2.538280 3.078551 1.513195 5.824482 3.293513 4.490562 0.000000 3.985209 5.201687 4.366196 3.916221 3.048047 3.334197 2.099122 5.731442 2.324651 4.339039 0.994256 0.000000 3.448170 3.358094 4.670202 3.812998 2.547016 1.520787 3.118719 3.039794 5.068892 3.749284 4.275091 4.269160 0.000000 3.956661 3.679222 5.063522 4.569834 2.982677 2.037422 3.606429 3.760600 5.710734 4.677793 4.783632 4.879856 0.987531 0.000000 3.623660 4.994222 3.498523 3.720752 3.063161 3.771532 2.101149 6.275018 3.786364 4.687450 0.962351 1.576863 5.067982 5.612944 0.000000 3.420239 3.041278 4.737039 3.631764 2.941852 2.017382 3.661586 2.178906 5.713680 3.375311 4.915274 4.912549 0.990709 1.583607 5.612992 0.000000 5.019689 6.092004 5.669503 4.605416 4.136703 4.075725 3.395660 5.699228 0.961152 4.364818 2.645247 1.658988 4.516439 5.241948 3.115226 5.090700 0.000000 4.773371 5.676794 5.635591 4.306864 3.904960 3.630821 3.376693 4.889195 1.568140 3.800679 3.066685 2.194374 3.812280 4.598354 3.656130 4.314543 0.991194 0.000000 3.648532 2.919754 4.956232 3.524363 3.868716 3.236742 4.673730 0.972761 6.846142 2.994403 5.973210 5.989724 2.691537 3.206605 6.488249 1.720785 6.118312 5.319767 0.000000 3.039148 2.104110 4.252210 3.074755 3.549277 3.133202 4.438312 1.538388 7.146252 2.995336 5.822547 5.985383 3.005051 3.453464 6.248233 2.149905 6.350562 5.654383 0.966941 0.000000 3.799481 4.059251 4.970814 2.714802 4.095186 3.780413 4.367973 1.933402 5.328177 0.975304 5.107582 4.814006 3.784356 4.730007 5.401607 3.318752 4.529871 3.814842 2.835568 3.126605 0.000000 4.517859 4.806811 5.577364 3.278300 4.947216 4.710097 5.151005 2.628473 5.773967 1.556633 5.755300 5.409094 4.739518 5.684529 5.941701 4.252037 4.998797 4.344830 3.585958 3.851607 0.962331 0.000000 4.820758 4.301785 5.664718 5.764324 3.915475 3.246292 4.593395 5.124044 7.094566 6.178149 5.788745 6.081334 2.684182 1.727009 6.590587 3.072599 6.682998 6.154423 4.368403 4.413474 6.318260 7.271614 0.000000 5.645438 4.972877 6.507508 6.555402 4.834031 4.129496 5.540585 5.557631 7.887941 6.864086 6.739111 6.999620 3.374784 2.412181 7.547510 3.608332 7.512640 6.931355 4.732667 4.841542 6.921603 7.856558 0.961188 0.000000 4.342015 3.704690 5.057337 5.430039 3.639878 3.168164 4.422785 5.104099 7.452131 6.073958 5.727096 6.155624 2.986727 2.191620 6.434960 3.243534 6.945594 6.471155 4.308467 4.138772 6.335856 7.277898 0.982278 1.560964 0.000000 4.614023 5.125964 5.772965 4.123374 3.874130 3.243194 3.784221 3.575758 3.144172 3.192556 4.116999 3.490164 2.837200 3.700275 4.787572 3.099318 2.676453 1.690017 3.998481 4.540728 2.878713 3.537474 5.400971 6.046379 5.789879 0.000000 4.305505 4.756207 5.509182 3.589937 3.885070 3.327133 3.917127 2.875564 3.790254 2.367198 4.396998 3.853411 3.023285 3.975641 4.940773 2.995682 3.169911 2.252043 3.476566 4.003254 1.930693 2.572150 5.698808 6.330641 5.973275 0.972445 0.000000 4.264672 4.613005 5.474343 4.051085 3.384212 2.581826 3.464747 3.315226 3.633085 3.374090 4.062722 3.614782 1.919666 2.738909 4.836394 2.306669 3.169301 2.262501 3.507757 4.046949 3.149562 3.965775 4.436442 5.073846 4.859516 0.973289 1.540306 0.000000 3.643877 2.829140 4.028834 4.915902 3.487175 3.454193 4.371043 5.243602 8.100590 5.950918 5.771492 6.395946 3.875707 3.428682 6.259748 3.916611 7.445736 7.070669 4.482562 3.936427 6.420995 7.294884 2.743690 3.230780 1.773030 6.529416 6.514722 5.711353 0.000000 2.801789 1.871721 3.279209 4.030973 2.934834 2.988367 3.891213 4.525742 7.721489 5.108287 5.356133 5.961850 3.577661 3.375724 5.776266 3.488232 6.990789 6.601269 3.841886 3.181191 5.629440 6.468283 3.184465 3.764102 2.319465 6.048054 5.918315 5.308103 0.971114 0.000000 3.802726 3.247646 3.871894 5.178723 3.621770 3.811416 4.373304 5.983196 8.245742 6.415334 5.656300 6.389955 4.482635 4.059127 6.069727 4.651514 7.602129 7.346498 5.292515 4.698117 6.980718 7.843392 3.321500 3.867025 2.382274 7.011673 7.039935 6.228659 0.962410 1.537211 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:-.5224,-1.4179,-.8294;-1.6584,-.6808,-1.2591;-.7563,-2.7662,-.7856;.5698,-1.1119,-1.6776;-.2233,-.9356,.565;-.2519,.0817,.7069;.5861,-1.3743,1.016;-.0092,2.0116,-2.1458;4.259,.0922,2.2947;1.4871,.3243,-2.1615;1.7988,-2.0049,1.6651;2.5801,-1.39,1.6718;-.3605,1.5924,.8444;-1.1319,1.7688,1.4351;2.0841,-2.8279,1.256;-.6199,1.9124,-.0566;3.7262,-.1969,1.5489;3.3108,.6149,1.1604;-.8922,2.0942,-1.7459;-1.3479,1.273,-1.9757;1.7649,1.253,-2.2683;2.3578,1.2824,-3.0257;-2.6644,1.6394,2.2209;-3.297,2.3559,2.3218;-3.1269,.9158,1.7441;2.4358,1.8799,.46;2.3395,1.7821,-.5027;1.5242,1.9536,.7929;-3.6692,-.4216,.7141;-3.0721,-.5684,-.0375;-3.7851,-1.2869,1.1194; 0.4912775 0.3586969 0.3368364 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= 1.75D-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 -1012.99019936258 -1012.99019936 1 1.009878571097e+03 -4.560762454946e+03 1.458451931834e+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 7.5102 165.09 0.0182 0.000 61 62 0.68308 61 63 0.12648 -1012.71420339 2 Singlet-A 7.7089 160.83 0.0317 0.000 59 62 0.51735 59 64 -0.11601 60 62 -0.43681 3 Singlet-A 7.7695 159.58 0.0472 0.000 58 62 0.11675 59 62 0.39997 59 63 -0.10028 60 62 0.45699 60 63 -0.24903 60 65 -0.10592 4 Singlet-A 7.8064 158.82 0.0453 0.000 58 62 0.63357 58 64 0.19530 59 62 -0.11370 5 Singlet-A 7.8609 157.72 0.0584 0.000 57 62 0.56159 57 63 -0.39350 6 Singlet-A 8.0328 154.35 0.0381 0.000 55 64 0.11029 56 62 0.62881 56 64 0.24098 7 Singlet-A 8.1576 151.99 0.0532 0.000 54 62 0.52284 54 63 0.22554 54 64 -0.10902 55 62 0.25514 61 63 0.20914 61 64 -0.14565 8 Singlet-A 8.2025 151.15 0.0123 0.000 54 62 -0.27994 55 62 0.52731 56 64 0.12644 59 63 -0.15805 60 62 -0.10916 60 63 -0.13414 9 Singlet-A 8.2671 149.97 0.0040 0.000 54 62 -0.16807 55 62 -0.20611 61 63 0.59423 61 64 -0.18067 10 Singlet-A 8.3230 148.97 0.0090 0.000 55 62 0.12713 59 62 0.14611 60 62 0.24081 60 63 0.47788 60 65 0.10278 61 64 -0.31917 11 Singlet-A 8.3545 148.40 0.0148 0.000 55 62 0.11744 58 62 0.13895 58 64 -0.11707 60 63 0.25105 61 62 -0.10105 61 63 0.23936 61 64 0.50704 12 Singlet-A 8.4187 147.27 0.0071 0.000 59 63 0.63866 60 63 -0.21991 13 Singlet-A 8.4758 146.28 0.0120 0.000 55 62 -0.15701 57 62 0.40227 57 63 0.52503 57 67 0.10602 14 Singlet-A 8.5078 145.73 0.0220 0.000 58 62 -0.19911 58 64 0.56606 58 65 -0.15494 58 66 0.17111 61 64 0.20945 15 Singlet-A 8.6128 143.95 0.0008 0.000 58 63 0.67237 16 Singlet-A 8.6411 143.48 0.0084 0.000 56 62 -0.16800 56 64 0.24660 59 62 -0.10838 59 64 -0.40921 60 64 0.43801 17 Singlet-A 8.6775 142.88 0.0055 0.000 53 62 -0.23552 55 62 -0.16049 55 64 0.14821 56 62 -0.18819 56 64 0.45641 57 64 0.10655 59 64 0.30325 18 Singlet-A 8.7209 142.17 0.0151 0.000 56 63 -0.17200 59 63 -0.12161 59 64 0.34807 60 63 -0.20815 60 64 0.39353 60 65 0.19199 60 66 0.14133 19 Singlet-A 8.7833 141.16 0.0092 0.000 55 63 -0.21209 56 63 0.52768 58 64 0.12808 58 65 0.10492 58 66 -0.10602 59 64 0.11666 60 64 0.10504 61 65 -0.24167 61 66 0.12391 20 Singlet-A 8.7930 141.00 0.0068 0.000 56 63 0.25021 58 63 -0.12174 58 64 -0.12092 58 65 -0.11598 58 66 0.12331 59 64 0.14451 60 64 0.20033 61 65 0.47989 61 66 -0.19623 PT6261.300S Fri Sep 30 01:55:28 2022 -24.66773 -24.66156 -24.64662 -19.17585 -19.16569 -19.14848 -19.14610 -19.14201 -19.13876 -19.13688 -19.13436 -19.12650 -6.87967 -1.21760 -1.17720 -1.16898 -1.07718 -1.05553 -1.04190 -1.03870 -1.03577 -1.02648 -1.02366 -1.01599 -1.00904 -0.60767 -0.60350 -0.58286 -0.56591 -0.56301 -0.56123 -0.55138 -0.54911 -0.54741 -0.53856 -0.53610 -0.52057 -0.50817 -0.45602 -0.45260 -0.44504 -0.44018 -0.43007 -0.42649 -0.42193 -0.41263 -0.40921 -0.40178 -0.39550 -0.38913 -0.38402 -0.38129 -0.37273 -0.35818 -0.35046 -0.34486 -0.33968 -0.33428 -0.33357 -0.33168 -0.32388 -0.01957 0.00005 0.00723 0.02631 0.03971 0.04276 0.05700 0.06609 0.08475 0.08662 0.09777 0.10420 0.10564 0.11802 0.12385 0.13163 0.13494 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1.37480 1.38161 1.39352 1.40099 1.40392 1.41822 1.42313 1.43078 1.43886 1.45544 1.45906 1.46572 1.47483 1.49386 1.50567 1.51257 1.52487 1.53087 1.54787 1.57167 1.58419 1.59384 1.60352 1.61281 1.62174 1.64689 1.65292 1.67666 1.69379 1.71578 1.72351 1.75113 1.75598 1.76035 1.77426 1.78730 1.83175 1.87161 1.90531 1.95644 2.00117 2.00561 2.01409 2.01925 2.02195 2.03800 2.07664 2.09303 2.09924 2.19684 2.22561 2.23479 2.25454 2.26096 2.27635 2.28866 2.30141 2.31707 2.32939 2.35721 2.37117 2.38557 2.41243 2.45506 2.47791 2.47997 2.48969 2.51193 2.53772 2.60880 2.65222 2.66832 2.67889 2.68084 2.70225 2.72177 2.74198 2.77992 2.79894 2.83370 2.86984 2.92969 3.05336 3.08603 3.09241 3.09571 3.10482 3.10999 3.11280 3.13116 3.13523 3.14479 3.15028 3.16313 3.16997 3.17644 3.19272 3.22640 3.23898 3.25672 3.27841 3.29118 3.29566 3.29762 3.30881 3.31255 3.33146 3.37297 3.45978 3.63182 3.66863 3.67826 3.69099 3.69792 3.71541 3.72126 3.74613 3.77349 3.79475 3.80155 3.80560 3.81964 3.82304 3.83854 3.87185 3.87868 3.88146 3.88582 3.89228 3.89485 3.90248 3.92707 3.93675 3.95437 3.96485 3.97917 4.07292 4.23885 4.25590 4.38473 4.65020 4.65356 4.96203 4.96611 4.97722 4.97978 4.99207 5.01121 5.02537 5.05223 5.12623 5.32839 5.36161 5.37599 5.38545 5.39538 5.40892 5.42880 5.47513 5.54092 5.62392 5.63583 5.63834 5.65232 5.65629 5.66842 5.67816 5.70461 5.80473 6.33541 6.33702 6.35550 6.39917 6.42757 6.44666 6.51467 6.63574 6.66900 14.54890 49.85867 49.86962 49.87180 49.88877 49.89102 49.91433 49.92150 49.93640 49.97060 66.83008 66.84415 66.84946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.887693 -0.415646 -0.307042 -0.374460 -0.899693 0.552811 0.583039 0.325801 0.282996 0.299662 -0.700236 0.442733 -0.926721 0.477929 0.274319 0.417132 -0.712973 0.422969 -0.576627 0.276113 -0.665038 0.312491 -0.671466 0.281171 0.390384 -0.638732 0.344873 0.329694 -0.571885 0.293495 0.265215 -0.00000 1.4228 0.5895 0.2801 1.5653 -70.2785 -85.6536 -74.7893 -3.8291 -7.2105 -3.4499 6.6286 -8.7465 2.1178 -3.8291 -7.2105 -3.4499 3.7908 -16.0457 -38.3232 -8.4107 -4.7548 30.0301 37.5068 16.6083 23.5302 -15.3297 -2028.5155 -1257.3487 -1006.0982 -8.9941 -15.3276 -110.9704 13.5547 -29.6150 -5.8011 -469.5711 -344.7729 -389.0596 5.0524 -79.4322 38.4671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-065 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF162 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9901994 RMSD=3.997e-09 PG=C01 [X(B1F3H18O9)] 0 1.1939633412 -0.8104156069 0.8541493609 0 0.3774804394 -0.6466074163 2.0052586699 0 2.5228821663 -0.9224440299 1.1638145619 0 0.7381262369 -1.9362039293 0.1256730008 0 0.9949518039 0.4331859272 0.0293423678 0 0.0245943219 0.753626736 -0.07793593 0 1.5201194378 0.4637637698 -0.8506039907 0 -2.4216907136 -1.591973628 0.5817707873 0 0.3626163309 0.5168292081 -4.8423337788 0 -0.7567480685 -2.4644784524 -0.664546504 0 2.275580217 0.490073272 -2.1614608475 0 1.680537897 0.3135499823 -2.9381902332 0 -1.4312645604 1.1874426882 -0.1491543578 0 -1.4960138619 2.0446778356 0.3368222852 0 3.0056346025 -0.1350078894 -2.2105831109 0 -1.9228560588 0.5207654569 0.3943383455 0 0.4963099942 -0.0146140728 -4.0527091044 0 -0.3791739763 -0.0691786225 -3.5911718875 0 -2.4324768592 -0.8835512624 1.2483185124 0 -1.6756846918 -1.0683651133 1.8211045246 0 -1.6861128572 -2.5006414839 -0.9581283717 0 -1.8572890126 -3.4064803803 -1.2342373906 0 -1.2293518587 3.3093859786 1.4822319011 0 -1.9179814422 3.7646750501 1.974555934 0 -0.616503825 2.9195670932 2.1435402246 0 -1.7638293155 -0.1556702345 -2.6260779159 0 -1.8562803899 -1.0136080867 -2.1776985495 0 -1.779198795 0.5009012073 -1.9077674589 0 0.4900443578 1.9469053868 3.1300056609 0 0.4927818931 1.0134910819 2.8620658666 0 1.4165569431 2.2056271761 3.1595050499 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.194,-.8104,.8541;.3775,-.6466,2.0053;2.5229,-.9224,1.1638;.7381,-1.9362,.1257;.995,.4332,.0293;.0246,.7536,-.0779;1.5201,.4638,-.8506;-2.4217,-1.592,.5818;.3626,.5168,-4.8423;-.7567,-2.4645,-.6645;2.2756,.4901,-2.1615;1.6805,.3135,-2.9382;-1.4313,1.1874,-.1492;-1.496,2.0447,.3368;3.0056,-.135,-2.2106;-1.9229,.5208,.3943;.4963,-.0146,-4.0527;-.3792,-.0692,-3.5912;-2.4325,-.8836,1.2483;-1.6757,-1.0684,1.8211;-1.6861,-2.5006,-.9581;-1.8573,-3.4065,-1.2342;-1.2294,3.3094,1.4822;-1.918,3.7647,1.9746;-.6165,2.9196,2.1435;-1.7638,-.1557,-2.6261;-1.8563,-1.0136,-2.1777;-1.7792,.5009,-1.9078;.49,1.9469,3.13;.4928,1.0135,2.8621;1.4166,2.2056,3.1595; 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 CONF162 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 1079.4743408501 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) -0.0325881971 0.000000 1.420750 0.000000 1.369112 2.320962 0.000000 1.416286 2.307806 2.300174 0.000000 1.505476 2.334838 2.336521 2.385214 0.000000 2.163894 2.534735 3.254627 2.790300 1.027514 0.000000 2.153159 3.270245 2.642913 2.706377 1.025203 1.708108 0.000000 3.709175 3.279542 5.023529 3.211069 4.009974 3.452733 4.670720 0.000000 5.907845 6.945742 6.543094 5.553330 4.913255 4.782240 4.156505 6.451382 0.000000 2.974498 3.423301 4.059156 1.771488 3.456355 3.363155 3.713939 2.255350 5.253102 0.000000 3.457611 4.717667 3.621301 3.671725 2.538280 3.078551 1.513195 5.824482 3.293513 4.490562 0.000000 3.985209 5.201687 4.366196 3.916221 3.048047 3.334197 2.099122 5.731442 2.324651 4.339039 0.994256 0.000000 3.448170 3.358094 4.670202 3.812998 2.547016 1.520787 3.118719 3.039794 5.068892 3.749284 4.275091 4.269160 0.000000 3.956661 3.679222 5.063522 4.569834 2.982677 2.037422 3.606429 3.760600 5.710734 4.677793 4.783632 4.879856 0.987531 0.000000 3.623660 4.994222 3.498523 3.720752 3.063161 3.771532 2.101149 6.275018 3.786364 4.687450 0.962351 1.576863 5.067982 5.612944 0.000000 3.420239 3.041278 4.737039 3.631764 2.941852 2.017382 3.661586 2.178906 5.713680 3.375311 4.915274 4.912549 0.990709 1.583607 5.612992 0.000000 5.019689 6.092004 5.669503 4.605416 4.136703 4.075725 3.395660 5.699228 0.961152 4.364818 2.645247 1.658988 4.516439 5.241948 3.115226 5.090700 0.000000 4.773371 5.676794 5.635591 4.306864 3.904960 3.630821 3.376693 4.889195 1.568140 3.800679 3.066685 2.194374 3.812280 4.598354 3.656130 4.314543 0.991194 0.000000 3.648532 2.919754 4.956232 3.524363 3.868716 3.236742 4.673730 0.972761 6.846142 2.994403 5.973210 5.989724 2.691537 3.206605 6.488249 1.720785 6.118312 5.319767 0.000000 3.039148 2.104110 4.252210 3.074755 3.549277 3.133202 4.438312 1.538388 7.146252 2.995336 5.822547 5.985383 3.005051 3.453464 6.248233 2.149905 6.350562 5.654383 0.966941 0.000000 3.799481 4.059251 4.970814 2.714802 4.095186 3.780413 4.367973 1.933402 5.328177 0.975304 5.107582 4.814006 3.784356 4.730007 5.401607 3.318752 4.529871 3.814842 2.835568 3.126605 0.000000 4.517859 4.806811 5.577364 3.278300 4.947216 4.710097 5.151005 2.628473 5.773967 1.556633 5.755300 5.409094 4.739518 5.684529 5.941701 4.252037 4.998797 4.344830 3.585958 3.851607 0.962331 0.000000 4.820758 4.301785 5.664718 5.764324 3.915475 3.246292 4.593395 5.124044 7.094566 6.178149 5.788745 6.081334 2.684182 1.727009 6.590587 3.072599 6.682998 6.154423 4.368403 4.413474 6.318260 7.271614 0.000000 5.645438 4.972877 6.507508 6.555402 4.834031 4.129496 5.540585 5.557631 7.887941 6.864086 6.739111 6.999620 3.374784 2.412181 7.547510 3.608332 7.512640 6.931355 4.732667 4.841542 6.921603 7.856558 0.961188 0.000000 4.342015 3.704690 5.057337 5.430039 3.639878 3.168164 4.422785 5.104099 7.452131 6.073958 5.727096 6.155624 2.986727 2.191620 6.434960 3.243534 6.945594 6.471155 4.308467 4.138772 6.335856 7.277898 0.982278 1.560964 0.000000 4.614023 5.125964 5.772965 4.123374 3.874130 3.243194 3.784221 3.575758 3.144172 3.192556 4.116999 3.490164 2.837200 3.700275 4.787572 3.099318 2.676453 1.690017 3.998481 4.540728 2.878713 3.537474 5.400971 6.046379 5.789879 0.000000 4.305505 4.756207 5.509182 3.589937 3.885070 3.327133 3.917127 2.875564 3.790254 2.367198 4.396998 3.853411 3.023285 3.975641 4.940773 2.995682 3.169911 2.252043 3.476566 4.003254 1.930693 2.572150 5.698808 6.330641 5.973275 0.972445 0.000000 4.264672 4.613005 5.474343 4.051085 3.384212 2.581826 3.464747 3.315226 3.633085 3.374090 4.062722 3.614782 1.919666 2.738909 4.836394 2.306669 3.169301 2.262501 3.507757 4.046949 3.149562 3.965775 4.436442 5.073846 4.859516 0.973289 1.540306 0.000000 3.643877 2.829140 4.028834 4.915902 3.487175 3.454193 4.371043 5.243602 8.100590 5.950918 5.771492 6.395946 3.875707 3.428682 6.259748 3.916611 7.445736 7.070669 4.482562 3.936427 6.420995 7.294884 2.743690 3.230780 1.773030 6.529416 6.514722 5.711353 0.000000 2.801789 1.871721 3.279209 4.030973 2.934834 2.988367 3.891213 4.525742 7.721489 5.108287 5.356133 5.961850 3.577661 3.375724 5.776266 3.488232 6.990789 6.601269 3.841886 3.181191 5.629440 6.468283 3.184465 3.764102 2.319465 6.048054 5.918315 5.308103 0.971114 0.000000 3.802726 3.247646 3.871894 5.178723 3.621770 3.811416 4.373304 5.983196 8.245742 6.415334 5.656300 6.389955 4.482635 4.059127 6.069727 4.651514 7.602129 7.346498 5.292515 4.698117 6.980718 7.843392 3.321500 3.867025 2.382274 7.011673 7.039935 6.228659 0.962410 1.537211 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:-.5224,-1.4179,-.8294;-1.6584,-.6808,-1.2591;-.7563,-2.7662,-.7856;.5698,-1.1119,-1.6776;-.2233,-.9356,.565;-.2519,.0817,.7069;.5861,-1.3743,1.016;-.0092,2.0116,-2.1458;4.259,.0922,2.2947;1.4871,.3243,-2.1615;1.7988,-2.0049,1.6651;2.5801,-1.39,1.6718;-.3605,1.5924,.8444;-1.1319,1.7688,1.4351;2.0841,-2.8279,1.256;-.6199,1.9124,-.0566;3.7262,-.1969,1.5489;3.3108,.6149,1.1604;-.8922,2.0942,-1.7459;-1.3479,1.273,-1.9757;1.7649,1.253,-2.2683;2.3578,1.2824,-3.0257;-2.6644,1.6394,2.2209;-3.297,2.3559,2.3218;-3.1269,.9158,1.7441;2.4358,1.8799,.46;2.3395,1.7821,-.5027;1.5242,1.9536,.7929;-3.6692,-.4216,.7141;-3.0721,-.5684,-.0375;-3.7851,-1.2869,1.1194; 0.4912775 0.3586969 0.3368364 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= 3.70D-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= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99755362364 -1013.04058473300 -0.043031109363 -1013.04079784494 -0.000213111941 -1013.04108486004 -0.000287015093 -1013.04110434608 -0.000019486047 -1013.04110568374 -0.000001337658 -1013.04110575931 -0.000000075567 -1013.04110577309 -0.000000013777 -1013.04110577322 -0.000000000134 -1013.04110577325 -0.000000000033 -1013.04110577 10 1.009731430980e+03 -4.561014049641e+03 1.458799760235e+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. PT3179.200S Fri Sep 30 02:02:43 2022 -24.66392 -24.65794 -24.64348 -19.17175 -19.16307 -19.14732 -19.14492 -19.13994 -19.13768 -19.13633 -19.13355 -19.12599 -6.86745 -1.21205 -1.17236 -1.16415 -1.07287 -1.05198 -1.03952 -1.03632 -1.03309 -1.02417 -1.02163 -1.01359 -1.00709 -0.60257 -0.59900 -0.57878 -0.56336 -0.56038 -0.55832 -0.54876 -0.54695 -0.54525 -0.53655 -0.53214 -0.51602 -0.50387 -0.45423 -0.45107 -0.44319 -0.43807 -0.42816 -0.42427 -0.41995 -0.41168 -0.40731 -0.40041 -0.39398 -0.38842 -0.38189 -0.37993 -0.37140 -0.35635 -0.34911 -0.34396 -0.33915 -0.33398 -0.33312 -0.33140 -0.32390 -0.01898 0.00026 0.00699 0.02551 0.03877 0.04248 0.05605 0.06538 0.08386 0.08569 0.09599 0.10355 0.10492 0.11684 0.12349 0.13045 0.13346 0.13858 0.14079 0.14506 0.14683 0.15571 0.16179 0.16779 0.17068 0.17616 0.18067 0.18606 0.19384 0.20049 0.20284 0.20947 0.21409 0.21706 0.22260 0.22574 0.22989 0.23604 0.23922 0.24450 0.24491 0.24746 0.25339 0.25742 0.26538 0.26908 0.27119 0.27339 0.27771 0.28434 0.29300 0.29710 0.30277 0.30593 0.30938 0.31612 0.32477 0.33127 0.33601 0.34866 0.35370 0.35641 0.37028 0.37944 0.38787 0.40214 0.41036 0.41935 0.42962 0.43692 0.45400 0.46153 0.46349 0.47085 0.47469 0.47875 0.48523 0.49628 0.50056 0.51783 0.51963 0.52760 0.53080 0.53631 0.54440 0.55414 0.55840 0.56358 0.57632 0.57975 0.58748 0.59722 0.59827 0.60969 0.61508 0.62278 0.63893 0.64428 0.65156 0.65676 0.66433 0.67233 0.68055 0.69222 0.70107 0.70289 0.71048 0.72574 0.74233 0.74708 0.75137 0.76801 0.78436 0.78621 0.80024 0.80300 0.80702 0.81674 0.82308 0.82869 0.83971 0.84186 0.84540 0.85930 0.86716 0.87389 0.87667 0.88843 0.89576 0.90832 0.91337 0.92734 0.93234 0.94538 0.94695 0.94884 0.95647 0.96406 0.96551 0.97918 0.98147 0.98646 0.99800 1.00281 1.00691 1.01427 1.02112 1.02816 1.03594 1.03865 1.05017 1.05635 1.06313 1.06930 1.08233 1.08364 1.09458 1.10837 1.11431 1.11701 1.11910 1.12525 1.13309 1.13771 1.14227 1.14849 1.15168 1.15947 1.16524 1.17825 1.18269 1.18587 1.20278 1.20956 1.21899 1.22332 1.23235 1.23734 1.23971 1.24937 1.25532 1.27172 1.27827 1.29010 1.30295 1.30628 1.31446 1.31855 1.32604 1.33921 1.34586 1.35019 1.36010 1.37321 1.37774 1.38040 1.39509 1.39962 1.40565 1.42022 1.42863 1.43822 1.43869 1.44256 1.45822 1.46869 1.47730 1.48852 1.49872 1.50170 1.50822 1.51875 1.53034 1.54188 1.55013 1.55348 1.56264 1.57185 1.57330 1.58115 1.58793 1.60734 1.62348 1.63249 1.64105 1.65205 1.66385 1.68648 1.69420 1.70760 1.71946 1.72783 1.74122 1.74532 1.76375 1.78298 1.79273 1.80845 1.82203 1.83073 1.85880 1.87554 1.89264 1.90259 1.92360 1.93995 1.96578 1.99942 2.01873 2.03558 2.04927 2.07099 2.08895 2.13053 2.14079 2.14456 2.17233 2.19332 2.21247 2.23083 2.25673 2.26563 2.27877 2.28744 2.29766 2.31289 2.40764 2.44615 2.54777 2.58691 2.60970 2.65912 2.69331 2.70261 2.70619 2.71928 2.74197 2.74426 2.75052 2.76906 2.77375 2.78282 2.79895 2.81087 2.82905 2.85004 2.87426 2.91417 2.95849 2.97615 3.00070 3.06176 3.08216 3.11668 3.13185 3.14495 3.15342 3.16121 3.17395 3.19510 3.20256 3.21852 3.23728 3.24891 3.25918 3.27133 3.29993 3.31502 3.31888 3.33079 3.34333 3.35152 3.36634 3.37180 3.38110 3.38995 3.39582 3.40382 3.40575 3.41394 3.42122 3.42988 3.43305 3.44848 3.46202 3.47098 3.47369 3.49248 3.49491 3.50151 3.51996 3.53210 3.53782 3.55447 3.56831 3.59408 3.61226 3.63059 3.67394 3.70540 3.74778 3.76759 3.76936 3.78042 3.80880 3.82658 3.83026 3.93513 3.96662 3.99379 4.00433 4.01245 4.01868 4.02360 4.04684 4.07388 4.13089 4.14124 4.14323 4.15988 4.17726 4.17854 4.18563 4.20503 4.24453 4.26629 4.27327 4.28936 4.29615 4.31128 4.31929 4.32627 4.32951 4.35270 4.38079 4.41248 4.44213 4.60870 4.61461 4.62375 4.62445 4.63206 4.63810 4.67246 4.68478 4.68841 4.70665 4.71667 4.72131 4.72536 4.73779 4.76250 4.76668 4.77842 4.80310 4.80604 4.81795 4.82701 4.83984 4.84820 4.85914 4.86687 4.87735 4.92343 4.93344 4.94156 4.98900 4.99089 4.99840 5.04086 5.04975 5.07380 5.09184 5.10082 5.10329 5.10782 5.11801 5.12342 5.13102 5.13187 5.14513 5.15127 5.16109 5.17762 5.18890 5.19081 5.21639 5.21834 5.25090 5.26275 5.26436 5.26714 5.27494 5.28321 5.29434 5.30549 5.31161 5.32778 5.33394 5.34092 5.36265 5.37289 5.38016 5.39266 5.39632 5.40753 5.42048 5.42904 5.45190 5.45508 5.45930 5.46991 5.48211 5.48454 5.49394 5.51491 5.52639 5.53495 5.54284 5.57177 5.58077 5.58339 5.60190 5.60520 5.60671 5.61059 5.61901 5.63159 5.65155 5.66525 5.68925 5.69379 5.71032 5.73330 5.74556 5.75119 5.75215 5.77331 5.78512 5.79204 5.80608 5.83260 5.86196 5.86470 5.90311 5.94488 6.09653 6.42486 6.47799 6.51289 6.54114 6.56557 6.57678 6.63904 6.64406 6.64978 6.65187 6.68067 6.71378 6.73580 6.75673 6.77976 6.79619 6.86294 6.89225 6.92091 6.93541 6.94095 6.95651 6.96210 6.96514 6.98361 6.98858 7.00164 7.00797 7.01654 7.02337 7.02920 7.04752 7.06063 7.07314 7.08711 7.09781 7.14688 7.15095 7.18391 7.23817 7.33956 7.36968 7.42947 7.46639 7.47847 7.65692 8.03022 8.04781 14.33895 14.35406 14.36366 14.36990 14.37170 14.38704 14.39330 14.39546 14.39897 14.40692 14.40794 14.41640 14.41862 14.42188 14.42565 14.43425 14.43705 14.44460 14.44591 14.45164 14.45700 14.46676 14.47368 14.47994 14.51103 14.51976 14.59766 14.64872 14.65442 14.65673 14.65993 14.66736 14.67712 14.68216 14.70227 14.80771 14.93029 15.01951 15.03699 15.04352 15.04968 15.06005 15.07500 15.07861 15.08499 16.02488 19.33742 19.35045 19.36414 19.37001 19.37984 19.39956 19.40399 19.41209 19.45310 19.47288 19.50072 19.58320 19.60104 19.60926 19.68289 49.99404 49.99930 50.00609 50.01116 50.02603 50.03615 50.05218 50.07911 50.11136 66.99733 67.06701 67.09333 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 1.198452 -0.404743 -0.367514 -0.504804 -1.179155 0.634981 0.686743 0.301763 0.239298 0.374348 -0.730932 0.492398 -0.908943 0.460630 0.232186 0.446496 -0.737378 0.481052 -0.578177 0.265208 -0.643933 0.273496 -0.681432 0.236481 0.440797 -0.634683 0.326703 0.298388 -0.581436 0.329092 0.234618 -0.00000 1.3892 0.7137 0.4107 1.6149 -69.6773 -84.6768 -74.2774 -3.8570 -7.0085 -3.5091 6.5332 -8.4663 1.9331 -3.8570 -7.0085 -3.5091 3.6851 -14.2530 -35.7243 -7.7592 -4.0677 29.2245 36.1165 16.3265 22.7350 -15.0220 -2010.2948 -1248.4562 -1002.1855 -9.6773 -13.9484 -109.1061 11.3804 -29.8601 -4.6073 -468.2640 -347.3502 -384.2837 3.9229 -77.4321 37.1427 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-065 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF162 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0411058 RMSD=2.667e-09 Dipole=-0.2392071,-0.007117,-0.5885724 Quadrupole=-4.9727191,4.750686,0.2220331,2.8575545,-3.1804652,5.7328959 PG=C01[X(B1F3H18O9)] 0 1.1939633412 -0.8104156069 0.8541493609 0 0.3774804394 -0.6466074163 2.0052586699 0 2.5228821663 -0.9224440299 1.1638145619 0 0.7381262369 -1.9362039293 0.1256730008 0 0.9949518039 0.4331859272 0.0293423678 0 0.0245943219 0.753626736 -0.07793593 0 1.5201194378 0.4637637698 -0.8506039907 0 -2.4216907136 -1.591973628 0.5817707873 0 0.3626163309 0.5168292081 -4.8423337788 0 -0.7567480685 -2.4644784524 -0.664546504 0 2.275580217 0.490073272 -2.1614608475 0 1.680537897 0.3135499823 -2.9381902332 0 -1.4312645604 1.1874426882 -0.1491543578 0 -1.4960138619 2.0446778356 0.3368222852 0 3.0056346025 -0.1350078894 -2.2105831109 0 -1.9228560588 0.5207654569 0.3943383455 0 0.4963099942 -0.0146140728 -4.0527091044 0 -0.3791739763 -0.0691786225 -3.5911718875 0 -2.4324768592 -0.8835512624 1.2483185124 0 -1.6756846918 -1.0683651133 1.8211045246 0 -1.6861128572 -2.5006414839 -0.9581283717 0 -1.8572890126 -3.4064803803 -1.2342373906 0 -1.2293518587 3.3093859786 1.4822319011 0 -1.9179814422 3.7646750501 1.974555934 0 -0.616503825 2.9195670932 2.1435402246 0 -1.7638293155 -0.1556702345 -2.6260779159 0 -1.8562803899 -1.0136080867 -2.1776985495 0 -1.779198795 0.5009012073 -1.9077674589 0 0.4900443578 1.9469053868 3.1300056609 0 0.4927818931 1.0134910819 2.8620658666 0 1.4165569431 2.2056271761 3.1595050499