Gaussian 16 GINC-CIBELES2-169 LAMSABHI Optimization acidity/ CONF21 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0687,-1.7411,-.2005;-1.2476,-1.6836,1.2012;-.8638,-3.0583,-.5919;-2.2361,-1.2452,-.8214;.0824,-.8901,-.5206;.4763,-1.022,-1.408;1.7863,.2445,-2.6641;-1.7963,-.0475,2.2593;1.049,.9327,2.0726;-.1106,1.8829,-.5094;.1784,2.0272,.418;1.9238,-.6378,1.3025;1.9282,-1.4355,1.8332;-.1246,.9049,-.5739;1.2383,-.7936,.5931;-1.9667,.8694,2.5075;-2.4141,1.2283,1.7165;1.3672,-.6054,-2.9386;.6688,-.3468,-3.542;.6057,1.7907,2.1593;-.3127,1.5564,2.4167;2.2502,1.7972,-2.0345;1.4138,2.0286,-1.5898;2.8652,1.6583,-1.2932;-2.9003,1.6071,-.034;-2.9288,.6981,-.3556;-2.0158,1.9087,-.305;3.6056,1.41,.4533;3.1959,.571,.7286;3.1177,2.0681,.9548; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229295/Gau-2031.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229295/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #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 acidity/ CONF21 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 11 19 19 19 16 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 5 6 7 7 8 9 9 10 10 10 10 11 12 12 12 16 16 17 18 20 22 22 24 25 25 28 28 2 3 4 5 6 14 15 18 18 22 16 12 20 11 14 23 27 20 13 15 29 17 21 25 19 21 23 24 28 26 27 29 30 1.4143 1.3893 1.4122 1.4669 0.9797 1.8076 1.6081 1.8194 0.9866 1.7385 0.9651 1.9557 0.9697 0.9821 0.9803 1.8742 1.9162 1.8084 0.9581 0.9987 1.8463 0.9771 1.7933 1.8558 0.9585 0.9821 0.9751 0.9732 1.9131 0.9647 0.9731 0.9734 0.9605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 1 6 6 14 5 12 11 11 11 14 14 23 10 9 9 9 13 13 15 8 8 17 16 6 6 7 9 9 11 7 7 23 10 22 17 17 26 10 24 24 29 12 1 1 1 1 1 1 5 5 5 5 5 5 6 9 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 17 18 18 18 20 20 20 22 22 22 23 24 25 25 25 27 28 28 28 29 3 4 5 4 5 5 6 14 15 14 15 15 18 20 14 23 27 23 27 27 20 13 15 29 15 29 29 17 21 21 25 7 19 19 11 21 21 23 24 24 22 28 26 27 27 25 29 30 30 28 109.6598 108.4738 106.9768 109.3239 111.8927 110.4322 115.783 119.5135 116.5975 98.8044 110.2699 92.4747 158.1195 161.8535 102.289 107.0709 100.9477 92.9357 90.3605 150.3598 163.6586 116.9037 95.6218 84.5395 105.4641 135.5724 110.7519 102.801 100.8436 103.9271 163.4515 99.8587 103.5671 104.6122 97.9135 103.8775 93.5941 98.5214 108.4828 103.2069 160.4155 163.4371 97.4601 95.0391 103.0631 158.3283 101.9613 101.0204 103.2462 160.4202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 A55 A56 A57 A58 18 5 5 16 18 5 5 16 7 14 15 21 7 14 15 21 22 10 12 20 22 10 12 20 2 7 8 5 2 7 8 5 -1 -1 -1 -1 -2 -2 -2 -2 171.5823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.1019 176.6679 165.3485 186.418 189.5055 185.025 178.4101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 2 2 3 3 3 4 4 4 1 14 15 1 1 1 6 6 6 15 15 15 1 1 1 6 6 6 14 14 14 5 5 8 8 17 17 6 6 19 19 20 20 20 12 12 14 23 27 11 14 27 11 14 23 10 10 9 13 15 8 21 16 16 7 24 7 23 22 22 17 26 24 30 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 16 16 16 16 18 18 18 18 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 12 12 12 16 16 17 17 22 22 22 22 24 24 25 25 28 28 5 5 5 5 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 18 18 20 20 20 20 22 22 22 22 12 12 12 20 20 11 11 11 23 23 23 27 27 27 20 20 29 29 29 17 17 25 25 23 23 24 24 28 28 27 27 29 29 6 14 15 6 14 15 6 14 15 18 18 18 11 23 27 11 23 27 11 23 27 9 13 29 9 13 29 9 13 29 7 19 9 11 9 11 23 24 23 24 13 15 29 11 21 20 20 20 22 22 22 25 25 25 9 21 28 28 28 25 25 26 27 10 10 28 28 29 30 10 10 12 12 163.7951 -78.2498 31.562 43.677 161.6321 -88.5561 -78.3469 39.6082 149.42 152.2851 23.3503 -72.6066 92.8575 -159.771 -8.8605 -138.7568 -31.3853 119.5252 -28.3182 79.0532 -130.0363 -90.7661 28.4752 -175.7268 132.6679 -108.0908 47.7072 33.0902 152.3315 -51.8704 14.1008 -93.678 -11.8884 85.6597 -116.5426 -18.9945 -40.4224 65.3899 64.533 170.3454 -159.0066 -48.4956 61.8845 14.0023 109.7147 -12.8588 -109.8504 79.9323 78.5701 -25.2392 -121.1433 -69.5875 33.0046 129.5861 40.5006 -64.0574 -24.7876 -148.2806 69.1698 -39.3632 65.4169 48.5121 -55.397 49.0309 -62.3416 -92.9871 10.836 63.1305 -43.1225 48.3988 -50.4752 -73.4847 31.029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1071.1034731822 30 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= 388 RedAO= T EigKep= 1.27D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 26 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00147 0.00332 0.00509 0.00583 0.00684 0.00720 0.00837 0.00981 0.00995 0.01235 0.01497 0.01671 0.01955 0.02240 0.02506 0.02690 0.02790 0.03169 0.03751 0.03891 0.04184 0.04363 0.04720 0.04825 0.04983 0.05176 0.05353 0.05581 0.05704 0.05901 0.06103 0.06225 0.06285 0.06587 0.06900 0.07190 0.07583 0.07685 0.08120 0.08403 0.08590 0.08704 0.09094 0.09470 0.09656 0.09866 0.10220 0.10730 0.10985 0.11610 0.11776 0.12064 0.13587 0.14112 0.16287 0.17284 0.17792 0.18747 0.24884 0.26061 0.26927 0.34727 0.35334 0.40828 0.42552 0.44387 0.45879 0.47335 0.48543 0.48969 0.50112 0.50304 0.50623 0.51276 0.51696 0.52176 0.52766 0.54896 0.55079 0.55592 0.55854 0.56811 0.74136 -8.85943127e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.70191 2.64184 2.70399 2.76550 1.84694 3.36589 3.10054 3.52655 1.86835 3.31932 1.83601 3.58496 1.84118 1.85291 1.86172 3.52210 3.65506 3.52699 1.81585 1.89037 3.53831 1.85163 3.44976 3.54326 1.81604 1.85902 1.85118 1.84486 3.63193 1.83614 1.84318 1.84379 1.82525 1.92525 1.88299 1.86521 1.90712 1.95276 1.92902 2.00458 2.04090 2.01055 1.78453 1.93049 1.65227 2.70321 2.81106 1.78183 1.84127 1.77284 1.61697 1.58074 2.64232 2.82827 2.09537 1.68306 1.36309 1.84778 2.38241 1.93784 1.79033 1.78173 1.84238 2.81493 1.74195 2.01874 1.84015 1.75139 1.80126 1.62032 1.74965 1.93297 1.78752 2.78876 2.80643 1.69962 1.68586 1.79276 2.72170 1.78131 1.84853 1.79611 2.76294 2.98122 3.11279 3.09144 2.82787 3.20864 3.29850 3.27194 3.14273 2.77307 -1.41853 0.49911 0.66401 2.75559 -1.60995 -1.46556 0.62602 2.54367 2.88347 0.65487 -1.08736 1.65104 -2.78693 -0.13593 -2.39354 -0.54833 2.10267 -0.44641 1.39880 -2.23338 -1.56108 0.58921 -2.92571 2.37194 -1.76095 1.00731 0.55872 2.70902 -0.80591 -0.08898 -2.05246 -0.25404 1.49130 -2.08258 -0.33725 -0.61763 1.23403 1.44520 -2.98633 -2.87869 -0.91466 1.00870 0.33621 2.00168 -0.16866 -1.84806 1.45642 1.21840 -0.58491 -2.26141 -1.21696 0.57142 2.25711 0.60551 -1.20924 -0.46409 -2.58350 1.14836 -0.70742 1.15219 0.84441 -0.96714 0.97409 -1.01750 -1.51964 0.33310 1.09355 -0.78035 0.83748 -0.89264 -1.37612 0.53799 0.00001 0.00006 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 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-0.00068 -0.00081 -0.00017 -0.00026 -0.00006 0.00016 0.00007 0.00026 0.00006 -0.00003 0.00016 -0.00011 -0.00065 0.00015 -0.00008 -0.00061 0.00018 -0.00026 -0.00079 0.00000 0.00053 0.00076 0.00016 -0.00012 0.00016 -0.00012 -0.00012 -0.00019 -0.00036 -0.00043 -0.00014 -0.00029 -0.00028 0.00044 0.00044 -0.00013 -0.00017 -0.00006 0.00043 0.00043 0.00009 -0.00032 -0.00030 0.00002 0.00007 0.00013 -0.00035 0.00035 -0.00044 0.00014 0.00006 -0.00008 -0.00008 -0.00042 -0.00032 -0.00015 -0.00024 0.00035 0.00020 0.00035 0.00053 0.00063 0.00090 2.70183 2.64193 2.70391 2.76558 1.84693 3.36611 3.10090 3.52656 1.86838 3.31930 1.83601 3.58492 1.84118 1.85295 1.86172 3.52220 3.65490 3.52669 1.81585 1.89033 3.53843 1.85166 3.44957 3.54310 1.81605 1.85906 1.85119 1.84487 3.63211 1.83615 1.84319 1.84378 1.82526 1.92526 1.88302 1.86519 1.90715 1.95271 1.92902 2.00475 2.04084 2.01034 1.78469 1.93035 1.65236 2.70306 2.81161 1.78183 1.84118 1.77272 1.61702 1.58083 2.64248 2.82833 2.09495 1.68305 1.36290 1.84778 2.38274 1.93786 1.79036 1.78167 1.84229 2.81486 1.74186 2.01849 1.84008 1.75111 1.80121 1.62040 1.74962 1.93290 1.78744 2.78864 2.80652 1.69944 1.68586 1.79278 2.72170 1.78150 1.84871 1.79613 2.76290 2.98151 3.11282 3.09121 2.82789 3.20839 3.29851 3.27210 3.14271 2.77284 -1.41844 0.49913 0.66380 2.75570 -1.60991 -1.46577 0.62614 2.54371 2.88295 0.65419 -1.08816 1.65086 -2.78719 -0.13600 -2.39339 -0.54825 2.10294 -0.44636 1.39877 -2.23322 -1.56120 0.58857 -2.92557 2.37186 -1.76156 1.00749 0.55847 2.70823 -0.80590 -0.08845 -2.05170 -0.25388 1.49118 -2.08243 -0.33737 -0.61775 1.23384 1.44484 -2.98676 -2.87882 -0.91496 1.00841 0.33665 2.00211 -0.16879 -1.84822 1.45636 1.21883 -0.58448 -2.26133 -1.21727 0.57112 2.25714 0.60558 -1.20911 -0.46444 -2.58315 1.14793 -0.70728 1.15226 0.84433 -0.96722 0.97366 -1.01781 -1.51979 0.33285 1.09390 -0.78014 0.83784 -0.89211 -1.37548 0.53889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.001010 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.426532e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 5 6 7 7 8 9 9 10 10 10 10 11 12 12 12 16 16 17 18 20 22 22 24 25 25 28 28 2 3 4 5 6 14 15 18 18 22 16 12 20 11 14 23 27 20 13 15 29 17 21 25 19 21 23 24 28 26 27 29 30 1.4298 1.398 1.4309 1.4634 0.9774 1.7812 1.6407 1.8662 0.9887 1.7565 0.9716 1.8971 0.9743 0.9805 0.9852 1.8638 1.9342 1.8664 0.9609 1.0003 1.8724 0.9798 1.8255 1.875 0.961 0.9838 0.9796 0.9763 1.9219 0.9716 0.9754 0.9757 0.9659 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 1 6 6 14 5 12 11 11 11 14 14 23 10 9 9 9 13 13 15 8 8 17 16 6 6 7 9 9 11 7 7 23 10 22 17 17 26 10 24 24 29 12 1 1 1 1 1 1 5 5 5 5 5 5 6 9 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 17 18 18 18 20 20 20 22 22 22 23 24 25 25 25 27 28 28 28 29 3 4 5 4 5 5 6 14 15 14 15 15 18 20 14 23 27 23 27 27 20 13 15 29 15 29 29 17 21 21 25 7 19 19 11 21 21 23 24 24 22 28 26 27 27 25 29 30 30 28 110.3084 107.8872 106.8689 109.2701 111.8849 110.5249 114.854 116.9351 115.1963 102.2459 110.6088 94.6681 154.8823 161.0618 102.0914 105.497 101.5762 92.6457 90.5695 151.3937 162.0478 120.0556 96.4325 78.0994 105.8698 136.502 111.0301 102.5783 102.0855 105.5607 161.2836 99.8065 115.6652 105.4327 100.3471 103.2046 92.8373 100.2475 110.751 102.4173 159.7843 160.7964 97.381 96.5926 102.7175 155.9417 102.0614 105.9128 102.9095 158.3049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 A54 A55 A56 A57 18 5 5 16 18 5 5 7 14 15 21 7 14 15 22 10 12 20 22 10 12 2 7 8 5 2 7 8 -1 -1 -1 -1 -2 -2 -2 170.8113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.35 177.1267 162.025 183.8416 188.9901 187.4686 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 2 2 3 3 3 4 4 4 1 14 15 1 1 1 6 6 6 15 15 15 1 1 1 6 6 6 14 14 14 5 5 8 8 17 17 6 6 19 19 20 20 20 12 12 14 23 27 11 14 27 11 14 23 10 10 9 13 15 8 21 16 16 7 24 7 23 22 22 17 26 24 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 16 16 16 16 18 18 18 18 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 12 12 12 16 16 17 17 22 22 22 22 24 24 25 25 28 5 5 5 5 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 18 18 20 20 20 20 22 22 22 22 12 12 12 20 20 11 11 11 23 23 23 27 27 27 20 20 29 29 29 17 17 25 25 23 23 24 24 28 28 27 27 29 6 14 15 6 14 15 6 14 15 18 18 18 11 23 27 11 23 27 11 23 27 9 13 29 9 13 29 9 13 29 7 19 9 11 9 11 23 24 23 24 13 15 29 11 21 20 20 20 22 22 22 25 25 25 9 21 28 28 28 25 25 26 27 10 10 28 28 29 30 10 10 12 158.8855 -81.276 28.5971 38.0449 157.8835 -92.2434 -83.9703 35.8682 145.7414 165.2107 37.5214 -62.3009 94.5974 -159.6795 -7.7884 -137.1399 -31.4168 120.4743 -25.5776 80.1455 -127.9634 -89.4436 33.7593 -167.631 135.9021 -100.895 57.7147 32.0124 155.2153 -46.175 -5.0984 -117.5974 -14.5551 85.4451 -119.3232 -19.323 -35.3873 70.7049 82.8039 -171.1039 -164.9366 -52.4063 57.7941 19.2636 114.6875 -9.6636 -105.8859 83.4467 69.8091 -33.5126 -129.5694 -69.7264 32.74 129.323 34.6933 -69.2841 -26.5901 -148.0235 65.7963 -40.532 66.0159 48.3813 -55.4128 55.811 -58.2984 -87.069 19.0851 62.6556 -44.7105 47.9844 -51.1446 -78.8456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0342182080 0 0 0 0 0 0 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;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0687,-1.7411,-.2005;-1.2476,-1.6836,1.2012;-.8638,-3.0583,-.5919;-2.2361,-1.2452,-.8214;.0824,-.8901,-.5206;.4763,-1.022,-1.408;1.7863,.2445,-2.6641;-1.7963,-.0475,2.2593;1.049,.9327,2.0726;-.1106,1.8829,-.5094;.1784,2.0272,.418;1.9238,-.6378,1.3025;1.9282,-1.4355,1.8332;-.1246,.9049,-.5739;1.2383,-.7936,.5931;-1.9667,.8695,2.5075;-2.4141,1.2283,1.7165;1.3672,-.6054,-2.9386;.6688,-.3468,-3.542;.6057,1.7907,2.1593;-.3127,1.5564,2.4167;2.2502,1.7972,-2.0346;1.4138,2.0286,-1.5898;2.8652,1.6583,-1.2932;-2.9003,1.6071,-.034;-2.9288,.6981,-.3556;-2.0158,1.9087,-.305;3.6056,1.41,.4533;3.1959,.571,.7286;3.1177,2.0681,.9548; 0.000000 1.414286 0.000000 1.389297 2.291823 0.000000 1.412172 2.293502 2.285347 0.000000 1.466881 2.315911 2.366782 2.364799 0.000000 2.088495 3.196443 2.570649 2.784045 0.979726 0.000000 4.261749 5.278513 4.714378 4.668474 2.963919 2.213152 0.000000 3.073864 2.024220 4.250180 3.334479 3.459481 4.423068 6.095975 0.000000 4.098878 3.588677 5.165909 4.889856 3.313863 4.032784 4.842928 3.015253 0.000000 3.761194 4.115686 4.998947 3.794771 2.779723 3.096827 3.305366 3.772828 2.985785 0.000000 4.017155 4.051736 5.288485 4.251437 3.066038 3.566565 3.906765 3.405055 2.166486 0.982112 0.000000 3.525791 3.340921 4.149525 4.710068 2.603474 3.096707 4.065880 3.886335 1.955700 3.711629 3.306186 0.000000 3.634590 3.247507 4.038535 4.942059 3.040500 3.575482 4.802953 3.997509 2.537430 4.544962 4.129722 0.958130 0.000000 2.834015 3.333490 4.031523 3.023682 1.807608 2.183905 2.908013 3.424762 2.895224 0.980285 1.528179 3.177523 3.935130 0.000000 2.617229 2.709550 3.309428 3.778444 1.608081 2.153465 3.462331 3.541487 2.281387 3.193630 3.018434 0.998655 1.557427 2.470707 0.000000 3.867146 2.956597 5.123464 3.952972 4.057660 4.987653 6.420382 0.965101 3.047589 3.684302 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3.941827 5.016962 3.030759 3.500893 4.042535 4.899909 3.253087 4.081429 1.934173 2.337429 5.005675 5.673353 2.179330 4.371053 3.031356 2.210642 5.155876 5.287374 3.682173 3.306357 4.631650 3.680299 4.978448 0.975370 1.520758 0.000000 5.628797 5.702047 6.467393 6.439791 4.297055 4.436394 3.826757 5.659664 2.842525 3.739459 3.277669 2.802281 3.613164 3.811998 3.251541 5.706536 5.937757 4.552990 5.349789 3.147595 4.087464 2.861943 3.030373 1.921936 6.362033 6.471318 5.553084 0.000000 4.939687 4.952185 5.698459 5.897316 3.673828 3.876755 3.697700 5.101129 2.374822 3.717135 3.258118 1.872394 2.653198 3.552953 2.418853 5.287152 5.600507 4.249874 5.126153 2.959127 3.806744 3.165570 3.270204 2.330130 6.146058 6.139629 5.423339 0.975693 0.000000 5.645387 5.571859 6.642820 6.339979 4.410692 4.716814 4.327226 5.213832 2.362650 3.404668 2.755979 2.972952 3.807622 3.648230 3.416585 5.116991 5.353516 5.069597 5.813563 2.418307 3.393412 3.194669 3.085237 2.375856 5.885332 6.117311 5.092791 0.965880 1.518548 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6789,-1.139,-.5022;2.0637,-.0181,-1.302;2.0298,-2.3329,-1.1392;2.3733,-1.0477,.7456;.234,-1.0361,-.294;-.207,-1.8741,-.0523;-2.2326,-2.2066,.8831;2.0543,1.7988,-.71;-.897,1.9303,-1.2118;-.7234,.7275,1.5993;-.8886,1.485,.999;-1.1299,.2828,-2.123;-.7344,.1516,-2.9889;-.3195,.0662,.991;-.5913,-.273,-1.4892;1.8802,2.6148,-.2121;2.0175,2.332,.7159;-1.6116,-2.9194,.5935;-1.4208,-3.4296,1.3853;-.8827,2.5961,-.5006;.0745,2.802,-.4049;-3.0895,-.7631,1.4002;-2.3357,-.2041,1.6809;-3.4387,-.2739,.6309;1.9869,1.2997,2.2808;2.3042,.4692,1.8888;1.0208,1.1683,2.3094;-3.5386,.9439,-.8525;-2.8479,.597,-1.448;-3.1567,1.7741,-.5398; 0.5209973 0.3987617 0.3303808 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.27D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 -6.86337657e-01 6.56308387e-02 -3.28611666e-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 5 9 9 9 8 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 0.004224361 0.001289138 -0.001747250 -0.000862096 0.003274706 0.009839885 0.002233153 -0.007695725 -0.003299174 -0.007965099 0.006555599 -0.003513077 0.002083203 0.003327860 -0.000848780 -0.001255304 -0.001807732 0.000923673 0.001050053 0.001531815 -0.000595320 0.000671598 -0.005973688 -0.001494976 0.002188044 -0.003286107 0.000149739 -0.000597111 0.002547711 -0.001726374 0.000436719 0.000988025 0.000915215 0.002564295 0.004465462 0.001998163 0.000494065 -0.002594453 0.001665456 -0.000172729 -0.004113909 0.000304392 -0.002976864 -0.001423264 -0.002134070 0.000883087 0.002563417 0.002690337 -0.002352890 0.001061712 -0.001543057 0.000767499 -0.002612033 0.001188699 -0.001970390 0.000352422 -0.003367627 0.001405416 0.002893533 -0.001028841 -0.001364388 -0.000266830 0.001619126 0.001102713 -0.000475171 -0.003139753 -0.002916411 0.001395874 0.001970486 0.002420235 0.000226443 0.001997688 -0.001702174 0.001842222 0.002516055 -0.000406102 -0.005505074 -0.002479215 0.002963547 0.001402016 -0.001764426 0.001969947 0.000848855 -0.003637292 -0.001609566 -0.003533476 0.001743216 -0.001306811 0.002720650 0.002797103 0.009839885 0.002797184 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50061672980 -1012.50061758627 -0.000000856471 -1012.50061758026 0.000000006015 -1012.50061760010 -0.000000019844 -1012.50061760030 -0.000000000200 -1012.50061760030 -0.000000000001 -1012.50061760 6 1.009382737300e+03 -4.566429536849e+03 1.470165795685e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT20129.600S Tue Aug 1 18:34:26 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O 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 1.076739 -0.489312 -0.387280 -0.454267 -1.083613 0.475390 0.413125 0.284578 0.342560 -0.797522 0.388250 -0.788121 0.294263 0.369940 0.447583 -0.670332 0.362312 -0.680260 0.242205 -0.748799 0.408995 -0.727269 0.353629 0.375709 -0.651164 0.288487 0.354632 -0.600642 0.349636 0.250545 -1.00000 -24.51553 -24.51197 -24.50521 -19.03267 -19.02431 -19.02042 -19.00961 -19.00715 -19.00684 -19.00078 -19.00034 -18.99998 -6.72665 -1.06510 -1.02370 -1.01983 -0.92649 -0.91412 -0.91184 -0.90740 -0.89700 -0.89220 -0.89039 -0.88160 -0.87663 -0.45353 -0.44872 -0.43177 -0.43031 -0.42112 -0.41563 -0.41253 -0.41105 -0.40675 -0.39294 -0.37004 -0.36533 -0.33140 -0.32128 -0.30560 -0.30455 -0.29472 -0.29292 -0.28911 -0.28599 -0.27591 -0.27559 -0.27032 -0.25742 -0.25241 -0.23706 -0.23081 -0.23037 -0.21938 -0.21796 -0.21223 -0.20702 -0.20389 -0.20083 -0.19793 -0.19122 0.09381 0.11593 0.13136 0.13378 0.15312 0.17082 0.17701 0.18161 0.19800 0.20840 0.21239 0.22154 0.22740 0.23530 0.24125 0.24823 0.25013 0.25737 0.26303 0.26987 0.27729 0.28079 0.29159 0.29636 0.30153 0.30493 0.30840 0.31197 0.31643 0.32292 0.32809 0.33297 0.33632 0.34572 0.35029 0.35537 0.35603 0.35988 0.36733 0.36899 0.37156 0.37709 0.37981 0.38204 0.38775 0.40065 0.40192 0.40511 0.41216 0.41564 0.42373 0.43077 0.43488 0.44048 0.45330 0.46243 0.46986 0.47910 0.47970 0.50872 0.51900 0.52597 0.54749 0.55912 0.56299 0.57122 0.58925 0.59531 0.61074 0.61523 0.62422 0.62932 0.63228 0.63790 0.64666 0.65769 0.65857 0.66482 0.67875 0.69474 0.69907 0.70339 0.71857 0.72263 0.73186 0.75114 0.76123 0.76678 0.77296 0.79136 0.80059 0.82497 0.84775 0.90868 1.03031 1.06279 1.06568 1.08046 1.08183 1.08737 1.10145 1.10228 1.10962 1.12289 1.13251 1.13869 1.14613 1.15025 1.16075 1.16980 1.17444 1.17946 1.18539 1.19689 1.20925 1.21503 1.22508 1.24152 1.25627 1.27561 1.29188 1.31848 1.34439 1.35938 1.36405 1.37371 1.38661 1.39903 1.40422 1.41524 1.42449 1.43942 1.44628 1.46217 1.47059 1.48257 1.48491 1.49026 1.49768 1.51068 1.51543 1.52532 1.53048 1.53203 1.54839 1.55271 1.56324 1.57458 1.58298 1.58815 1.59286 1.60487 1.61335 1.62891 1.63287 1.65853 1.65888 1.66790 1.67544 1.68989 1.70208 1.71742 1.74422 1.76033 1.76715 1.77290 1.78799 1.81225 1.82711 1.84057 1.86135 1.87457 1.88817 1.89222 1.92392 1.92940 1.96473 2.00287 2.11812 2.12909 2.14649 2.17696 2.21843 2.23558 2.26082 2.30223 2.33724 2.33841 2.35160 2.36517 2.37581 2.39402 2.41437 2.43577 2.45117 2.48305 2.49695 2.52457 2.53404 2.56210 2.59379 2.63523 2.65823 2.66922 2.73550 2.76028 2.78420 2.79122 2.79748 2.82279 2.85207 2.86712 2.88794 2.91726 2.93031 2.93612 2.96174 3.00944 3.18400 3.19253 3.20322 3.21077 3.21541 3.22466 3.23065 3.23126 3.24270 3.24533 3.25360 3.26479 3.27076 3.27903 3.28155 3.30980 3.31879 3.33021 3.34526 3.40886 3.42035 3.43991 3.46324 3.47605 3.48257 3.49128 3.50889 3.66577 3.78331 3.79081 3.80800 3.81915 3.84832 3.85487 3.87427 3.91684 3.92719 3.93839 3.94227 3.96232 3.97192 3.97620 3.99723 4.01449 4.01785 4.02998 4.03554 4.04435 4.04846 4.05798 4.06582 4.08571 4.09471 4.12055 4.22423 4.35464 4.37549 4.51767 4.77992 4.78893 5.11378 5.12094 5.13441 5.14306 5.15543 5.16260 5.19438 5.24435 5.32128 5.46425 5.48343 5.51011 5.51701 5.53106 5.55386 5.57866 5.60329 5.61399 5.71462 5.74837 5.76344 5.77408 5.78469 5.79195 5.79900 5.81874 5.84926 6.44654 6.47517 6.48857 6.52655 6.56473 6.58624 6.60012 6.74798 6.77420 14.68474 49.99341 50.00420 50.01980 50.02844 50.03384 50.04790 50.06065 50.08820 50.10481 66.96378 66.98551 66.99106 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 B F F F O 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 1.073015 -0.490937 -0.383291 -0.459653 -1.029163 0.456998 0.400142 0.283640 0.328425 -0.762042 0.364035 -0.770266 0.297816 0.364056 0.427906 -0.671679 0.354175 -0.676114 0.242156 -0.744763 0.409662 -0.707848 0.342555 0.364393 -0.654925 0.295599 0.343874 -0.606186 0.337824 0.270595 -1.00000 -7.52308713e-01 -2.96277563e-01 -4.48813768e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9122 -0.7531 -1.1408 2.3505 -126.9289 -109.0741 -91.6662 -0.7663 0.1537 -7.0398 -17.7058 0.1490 17.5569 -0.7663 0.1537 -7.0398 58.8258 -37.4750 -50.7173 -22.4533 3.7241 -5.7576 -8.5263 -16.3126 28.1835 -17.5746 -2525.5629 -1649.3883 -858.7768 -24.0001 -10.6293 -46.9436 -57.9091 -23.7702 -54.9064 -717.9395 -610.5931 -385.4459 7.2137 -19.6531 -13.1349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5006176 7.258E-9 1.732E-5 -8.3969203,-0.5640349,8.9609552,-6.5071795,7.7891856,-4.5821402 C01 [X(B1F3H17O9)] 0.900847 -0.1771429 -0.1108045 -0.000034369 0.000073598 0.000016262 0.000001808 0.000000535 0.000004761 0.000008327 -0.000056255 -0.000016365 0.000023415 -0.000014563 0.000008174 -0.000014223 -0.000015742 -0.000033731 0.000010063 0.000013524 0.000020925 -0.000003656 0.000001028 -0.000002665 -0.000005423 -0.000015838 -0.000004469 -0.000016411 0.000004796 -0.000020459 0.000008858 0.000001116 -0.000021087 0.000000544 -0.000010590 0.000002683 0.000015749 -0.000012460 0.000001521 -0.000015525 -0.000004159 0.000006259 -0.000006503 0.000013619 0.000001734 0.000003637 -0.000017006 -0.000005593 0.000021818 0.000019707 0.000010893 0.000005165 -0.000002596 -0.000007127 0.000017889 -0.000011513 -0.000005302 -0.000006983 0.000003877 -0.000002065 0.000039242 0.000025091 0.000018317 -0.000040660 -0.000021709 0.000007761 0.000006247 0.000001751 -0.000032060 -0.000005490 0.000004571 0.000028555 -0.000003578 0.000001449 0.000016530 -0.000003945 0.000008209 -0.000006743 0.000000686 -0.000010717 0.000000544 -0.000005095 0.000006959 0.000010097 0.000001797 -0.000009854 -0.000025097 -0.000000497 0.000019186 0.000019714 -0.000002887 0.000003983 0.000008034 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1385,-1.6517,-.2075;-1.2506,-1.6307,1.2178;-1.0369,-2.9682,-.6668;-2.3189,-1.052,-.7501;.0437,-.8609,-.5522;.4216,-1.0499,-1.4335;1.8466,.1837,-2.673;-1.705,-.0903,2.2534;1.1288,.8624,2.0504;-.1374,1.892,-.5411;.1918,2.0397,.3707;1.9215,-.6835,1.2883;1.9674,-1.4996,1.7935;-.1544,.9086,-.5975;1.223,-.8341,.5883;-1.8605,.8239,2.543;-2.3624,1.2033,1.7918;1.5009,-.7098,-2.9174;1.037,-.5856,-3.7498;.7277,1.7463,2.1342;-.1892,1.5497,2.4317;2.2208,1.7842,-2.0535;1.364,2.0151,-1.6386;2.8181,1.7261,-1.2835;-2.914,1.5997,.0442;-2.931,.6879,-.2912;-2.0525,1.9291,-.2731;3.4293,1.5537,.5305;3.1167,.6601,.7669;2.8593,2.1282,1.0577; Gaussian 16 GINC-CIBELES2-169 LAMSABHI Optimization acidity/ CONF21 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1385,-1.6517,-.2075;-1.2506,-1.6307,1.2178;-1.0369,-2.9682,-.6668;-2.3189,-1.052,-.7501;.0437,-.8609,-.5522;.4216,-1.0499,-1.4335;1.8466,.1837,-2.673;-1.705,-.0903,2.2534;1.1288,.8624,2.0504;-.1374,1.892,-.5411;.1918,2.0397,.3707;1.9215,-.6835,1.2883;1.9674,-1.4996,1.7935;-.1544,.9086,-.5975;1.223,-.8341,.5883;-1.8605,.8239,2.543;-2.3624,1.2033,1.7918;1.5009,-.7098,-2.9174;1.037,-.5856,-3.7498;.7277,1.7463,2.1342;-.1892,1.5497,2.4317;2.2208,1.7842,-2.0535;1.364,2.0151,-1.6386;2.8181,1.7261,-1.2835;-2.914,1.5997,.0442;-2.931,.6879,-.2912;-2.0525,1.9291,-.2731;3.4293,1.5537,.5305;3.1167,.6601,.7669;2.8593,2.1282,1.0577; Optimization acidity/ CONF21 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 11 19 19 19 16 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 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 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 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/acidity/gas/CONF21/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 5 6 7 7 8 9 9 10 10 10 10 11 12 12 12 16 16 17 18 20 22 22 24 25 25 28 28 2 3 4 5 6 14 15 18 18 22 16 12 20 11 14 23 27 20 13 15 29 17 21 25 19 21 23 24 28 26 27 29 30 1.4298 1.398 1.4309 1.4634 0.9774 1.7812 1.6407 1.8662 0.9887 1.7565 0.9716 1.8971 0.9743 0.9805 0.9852 1.8638 1.9342 1.8664 0.9609 1.0003 1.8724 0.9798 1.8255 1.875 0.961 0.9838 0.9796 0.9763 1.9219 0.9716 0.9754 0.9757 0.9659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 1 6 6 14 5 12 11 11 11 14 14 23 10 9 9 9 13 13 15 8 8 17 16 6 6 7 9 9 11 7 7 23 10 22 17 17 26 10 24 24 29 12 1 1 1 1 1 1 5 5 5 5 5 5 6 9 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 17 18 18 18 20 20 20 22 22 22 23 24 25 25 25 27 28 28 28 29 3 4 5 4 5 5 6 14 15 14 15 15 18 20 14 23 27 23 27 27 20 13 15 29 15 29 29 17 21 21 25 7 19 19 11 21 21 23 24 24 22 28 26 27 27 25 29 30 30 28 110.3084 107.8872 106.8689 109.2701 111.8849 110.5249 114.854 116.9351 115.1963 102.2459 110.6088 94.6681 154.8823 161.0618 102.0914 105.497 101.5762 92.6457 90.5695 151.3937 162.0478 120.0556 96.4325 78.0994 105.8698 136.502 111.0301 102.5783 102.0855 105.5607 161.2836 99.8065 115.6652 105.4327 100.3471 103.2046 92.8373 100.2475 110.751 102.4173 159.7843 160.7964 97.381 96.5926 102.7175 155.9417 102.0614 105.9128 102.9095 158.3049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A51 A52 A53 A54 A55 A56 A57 A58 18 5 5 16 18 5 5 16 7 14 15 21 7 14 15 21 22 10 12 20 22 10 12 20 2 7 8 5 2 7 8 5 -1 -1 -1 -1 -2 -2 -2 -2 170.8113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.35 177.1267 162.025 183.8416 188.9901 187.4686 180.0654 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 2 2 3 3 3 4 4 4 1 14 15 1 1 1 6 6 6 15 15 15 1 1 1 6 6 6 14 14 14 5 5 8 8 17 17 6 6 19 19 20 20 20 12 12 14 23 27 11 14 27 11 14 23 10 10 9 13 15 8 21 16 16 7 24 7 23 22 22 17 26 24 30 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 16 16 16 16 18 18 18 18 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 12 12 12 16 16 17 17 22 22 22 22 24 24 25 25 28 28 5 5 5 5 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 18 18 20 20 20 20 22 22 22 22 12 12 12 20 20 11 11 11 23 23 23 27 27 27 20 20 29 29 29 17 17 25 25 23 23 24 24 28 28 27 27 29 29 6 14 15 6 14 15 6 14 15 18 18 18 11 23 27 11 23 27 11 23 27 9 13 29 9 13 29 9 13 29 7 19 9 11 9 11 23 24 23 24 13 15 29 11 21 20 20 20 22 22 22 25 25 25 9 21 28 28 28 25 25 26 27 10 10 28 28 29 30 10 10 12 12 158.8855 -81.276 28.5971 38.0449 157.8835 -92.2434 -83.9703 35.8682 145.7414 165.2107 37.5214 -62.3009 94.5974 -159.6795 -7.7884 -137.1399 -31.4168 120.4743 -25.5776 80.1455 -127.9634 -89.4436 33.7593 -167.631 135.9021 -100.895 57.7147 32.0124 155.2153 -46.175 -5.0984 -117.5974 -14.5551 85.4451 -119.3232 -19.323 -35.3873 70.7049 82.8039 -171.1039 -164.9366 -52.4063 57.7941 19.2636 114.6875 -9.6636 -105.8859 83.4467 69.8091 -33.5126 -129.5694 -69.7264 32.74 129.323 34.6933 -69.2841 -26.5901 -148.0235 65.7963 -40.532 66.0159 48.3813 -55.4128 55.811 -58.2984 -87.069 19.0851 62.6556 -44.7105 47.9844 -51.1446 -78.8456 30.8248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00045 0.00054 0.00059 0.00078 0.00083 0.00092 0.00108 0.00114 0.00206 0.00283 0.00329 0.00361 0.00424 0.00518 0.00531 0.00596 0.00640 0.00729 0.00748 0.00786 0.00903 0.00919 0.01019 0.01110 0.01169 0.01220 0.01265 0.01307 0.01393 0.01428 0.01521 0.01543 0.01655 0.01708 0.01876 0.01991 0.02033 0.02172 0.02287 0.02366 0.02524 0.02566 0.02578 0.02805 0.03015 0.03549 0.04467 0.04675 0.05526 0.05748 0.06138 0.06824 0.07693 0.07966 0.08653 0.08769 0.09585 0.11274 0.16921 0.18872 0.19680 0.24464 0.26426 0.28161 0.36045 0.37987 0.38568 0.40353 0.41785 0.43625 0.43662 0.45149 0.46320 0.46679 0.47062 0.48030 0.48534 0.49588 0.49895 0.52414 0.53307 0.54287 0.54443 Angle between quadratic step and forces= 73.85 degrees. 1 2 3 0.00146537 0.00000423 0.00000000 0.00000582 0.00000203 0.00000203 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.70191 2.64184 2.70399 2.76550 1.84694 3.36589 3.10054 3.52655 1.86835 3.31932 1.83601 3.58496 1.84118 1.85291 1.86172 3.52210 3.65506 3.52699 1.81585 1.89037 3.53831 1.85163 3.44976 3.54326 1.81604 1.85902 1.85118 1.84486 3.63193 1.83614 1.84318 1.84379 1.82525 1.92525 1.88299 1.86521 1.90712 1.95276 1.92902 2.00458 2.04090 2.01055 1.78453 1.93049 1.65227 2.70321 2.81106 1.78183 1.84127 1.77284 1.61697 1.58074 2.64232 2.82827 2.09537 1.68306 1.36309 1.84778 2.38241 1.93784 1.79033 1.78173 1.84238 2.81493 1.74195 2.01874 1.84015 1.75139 1.80126 1.62032 1.74965 1.93297 1.78752 2.78876 2.80643 1.69962 1.68586 1.79276 2.72170 1.78131 1.84853 1.79611 2.76294 2.98122 3.11279 3.09144 2.82787 3.20864 3.29850 3.27194 3.14273 2.77307 -1.41853 0.49911 0.66401 2.75559 -1.60995 -1.46556 0.62602 2.54367 2.88347 0.65487 -1.08736 1.65104 -2.78693 -0.13593 -2.39354 -0.54833 2.10267 -0.44641 1.39880 -2.23338 -1.56108 0.58921 -2.92571 2.37194 -1.76095 1.00731 0.55872 2.70902 -0.80591 -0.08898 -2.05246 -0.25404 1.49130 -2.08258 -0.33725 -0.61763 1.23403 1.44520 -2.98633 -2.87869 -0.91466 1.00870 0.33621 2.00168 -0.16866 -1.84806 1.45642 1.21840 -0.58491 -2.26141 -1.21696 0.57142 2.25711 0.60551 -1.20924 -0.46409 -2.58350 1.14836 -0.70742 1.15219 0.84441 -0.96714 0.97409 -1.01750 -1.51964 0.33310 1.09355 -0.78035 0.83748 -0.89264 -1.37612 0.53799 0.00001 0.00006 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00020 -0.00021 -0.00008 -0.00007 0.00034 0.00088 0.00104 -0.00002 0.00052 0.00003 -0.00032 0.00004 0.00002 -0.00003 -0.00036 0.00102 0.00032 0.00003 -0.00010 0.00198 0.00002 -0.00115 -0.00009 0.00002 0.00013 0.00004 0.00002 -0.00003 0.00003 -0.00003 -0.00011 0.00004 -0.00013 -0.00001 -0.00007 0.00008 0.00002 0.00011 0.00044 0.00030 -0.00167 0.00059 -0.00015 0.00077 -0.00031 0.00287 -0.00000 -0.00074 -0.00054 -0.00032 -0.00028 0.00150 0.00031 -0.00412 -0.00035 -0.00146 -0.00029 0.00388 -0.00035 -0.00004 0.00031 -0.00008 0.00023 -0.00063 -0.00099 -0.00012 -0.00133 -0.00030 0.00004 0.00035 -0.00003 -0.00011 0.00034 0.00034 -0.00017 0.00007 0.00010 -0.00043 0.00117 -0.00000 0.00002 -0.00086 0.00015 -0.00008 -0.00099 -0.00013 0.00009 0.00031 -0.00024 0.00033 -0.00128 0.00015 0.00018 -0.00109 0.00035 0.00038 -0.00128 0.00016 0.00019 0.00022 -0.00088 -0.00193 -0.00111 -0.00192 -0.00052 0.00025 -0.00057 0.00084 0.00034 -0.00048 0.00093 -0.00187 -0.00699 -0.00006 -0.00077 -0.00589 0.00104 -0.00174 -0.00687 0.00006 0.00151 0.00241 0.00147 0.00019 0.00146 0.00018 -0.00039 -0.00034 -0.00173 -0.00169 0.00256 0.00048 0.00013 0.00135 0.00100 0.00106 0.00157 0.00064 0.00100 0.00117 0.00198 -0.00020 -0.00029 -0.00114 -0.00144 -0.00101 -0.00410 0.00219 -0.00496 0.00002 0.00032 -0.00063 -0.00072 -0.00075 -0.00080 -0.00211 -0.00177 0.00236 0.00190 0.00063 0.00077 0.00511 0.00549 0.00017 0.00020 -0.00021 -0.00008 -0.00007 0.00034 0.00088 0.00104 -0.00002 0.00052 0.00003 -0.00032 0.00004 0.00002 -0.00003 -0.00036 0.00102 0.00032 0.00003 -0.00010 0.00198 0.00002 -0.00115 -0.00009 0.00002 0.00013 0.00004 0.00002 -0.00003 0.00003 -0.00003 -0.00011 0.00004 -0.00013 -0.00001 -0.00007 0.00008 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-0.00075 -0.00080 -0.00211 -0.00177 0.00235 0.00190 0.00063 0.00077 0.00511 0.00549 2.70208 2.64203 2.70379 2.76542 1.84686 3.36623 3.10142 3.52759 1.86833 3.31983 1.83604 3.58464 1.84122 1.85292 1.86168 3.52174 3.65608 3.52731 1.81588 1.89027 3.54030 1.85165 3.44861 3.54316 1.81606 1.85915 1.85122 1.84488 3.63190 1.83617 1.84315 1.84368 1.82528 1.92512 1.88297 1.86514 1.90720 1.95278 1.92914 2.00502 2.04120 2.00889 1.78512 1.93033 1.65304 2.70290 2.81393 1.78183 1.84053 1.77230 1.61666 1.58046 2.64382 2.82857 2.09125 1.68271 1.36163 1.84748 2.38628 1.93749 1.79029 1.78204 1.84230 2.81516 1.74132 2.01775 1.84003 1.75006 1.80096 1.62036 1.75000 1.93294 1.78741 2.78910 2.80676 1.69945 1.68593 1.79286 2.72127 1.78249 1.84852 1.79613 2.76208 2.98137 3.11271 3.09045 2.82774 3.20873 3.29881 3.27170 3.14306 2.77179 -1.41838 0.49930 0.66292 2.75594 -1.60957 -1.46684 0.62618 2.54385 2.88369 0.65400 -1.08929 1.64993 -2.78886 -0.13645 -2.39329 -0.54889 2.10351 -0.44608 1.39832 -2.23246 -1.56295 0.58222 -2.92577 2.37117 -1.76684 1.00835 0.55698 2.70215 -0.80585 -0.08747 -2.05005 -0.25256 1.49149 -2.08112 -0.33707 -0.61801 1.23369 1.44347 -2.98801 -2.87613 -0.91418 1.00882 0.33757 2.00268 -0.16761 -1.84648 1.45706 1.21939 -0.58373 -2.25943 -1.21716 0.57113 2.25597 0.60407 -1.21025 -0.46818 -2.58130 1.14340 -0.70740 1.15251 0.84378 -0.96786 0.97333 -1.01830 -1.52175 0.33132 1.09590 -0.77844 0.83811 -0.89187 -1.37100 0.54348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.011579 0.001465 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.686802e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1074.4148943008 30 30 30 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) -0.0345080364 0.000000 1.429787 0.000000 1.398000 2.320816 0.000000 1.430892 2.312682 2.306989 0.000000 1.463441 2.323857 2.370917 2.378550 0.000000 2.073456 3.187894 2.528816 2.824460 0.977357 0.000000 4.284641 5.293615 4.719469 4.751435 2.973141 2.255791 0.000000 2.969004 1.910976 4.154075 3.212914 3.394590 4.363101 6.079371 0.000000 4.069337 3.545466 5.171742 4.836802 3.304684 4.036640 4.825608 2.996582 0.000000 3.697494 4.091714 4.944322 3.670160 2.758905 3.124653 3.376326 3.767833 3.062582 0.000000 3.966176 4.033601 5.259762 4.137441 3.047523 3.585157 3.930291 3.417578 2.255211 0.980516 0.000000 3.540920 3.311200 4.218301 4.719288 2.635343 3.129211 4.055805 3.799300 1.897078 3.770804 3.354133 0.000000 3.697755 3.271687 4.151552 5.004234 3.100127 3.606253 4.774681 3.960306 2.519567 4.624227 4.207664 0.960905 0.000000 2.770499 3.308282 3.976542 2.924425 1.781155 2.205951 2.972743 3.395610 2.942885 0.985179 1.528621 3.225000 4.002324 0.000000 2.622612 2.673807 3.352078 3.792551 1.640737 2.185434 3.472818 3.449489 2.241607 3.249233 3.060979 1.000341 1.565159 2.517976 0.000000 3.770350 2.855450 5.036046 3.817572 4.005644 4.952986 6.431153 0.971572 3.029930 3.690782 3.226351 4.260327 4.540231 3.575064 4.009758 0.000000 3.694055 3.097894 5.020243 3.398434 3.942647 4.819746 6.220118 1.522720 3.517370 3.296606 3.040263 4.707989 5.104182 3.266645 4.295837 0.979842 0.000000 3.898388 5.051573 4.075038 4.405195 2.782209 1.866169 0.988686 6.115504 5.223928 3.885906 4.481636 4.226761 4.799363 3.277380 3.518845 6.593038 6.384508 0.000000 4.291565 5.567944 4.413907 4.525301 3.359661 2.441231 1.551357 6.618384 5.978937 4.220614 4.958319 5.116093 5.694657 3.686330 4.349138 7.069829 6.742831 0.961007 0.000000 4.529084 4.019641 5.760715 5.042958 3.805553 4.543200 5.177152 3.050481 0.974310 2.815451 1.866404 2.836329 3.491278 2.990359 3.048558 2.777911 3.156077 5.670008 6.336796 0.000000 4.256212 3.565821 5.543512 4.629055 3.843010 4.697893 5.662851 2.240365 1.534581 2.992837 2.152442 3.278637 3.788994 3.096480 3.327879 1.825536 2.291802 6.047662 6.653838 0.983752 0.000000 5.147613 5.866258 5.926229 5.509259 3.740377 3.413684 1.756506 6.121738 4.345636 2.803584 3.171583 4.164975 5.064300 2.920321 3.850967 6.221552 6.010818 2.735739 3.145535 4.446115 5.097043 0.000000 4.664369 5.318536 5.616231 4.874508 3.345942 3.213165 2.158044 5.385143 3.872086 1.863815 2.326326 4.019996 4.949435 2.148000 3.618955 5.413188 5.129621 3.013196 3.365701 3.835514 4.381315 0.979603 0.000000 5.312419 5.837657 6.105508 5.864399 3.863267 3.670355 2.292057 6.022259 3.835959 3.051786 3.119631 3.636533 4.538376 3.158271 3.549984 6.111106 6.047178 3.215282 3.820828 4.006345 4.782995 0.976258 1.524463 0.000000 3.713118 3.818299 4.989416 2.831318 3.893331 4.508863 5.661397 3.032933 4.573100 2.852661 3.153731 5.490239 6.040998 2.916267 4.830489 2.820615 1.875010 5.796226 5.897484 4.201389 3.623157 5.549828 4.615807 5.885192 0.000000 2.948553 3.236754 4.134696 1.900666 3.363904 3.945238 5.362191 2.929836 4.690007 3.052360 3.466607 5.284170 5.755481 2.802159 4.510595 3.032703 2.219876 5.337876 5.415660 4.515421 3.959091 5.554194 4.693023 5.925782 0.971644 0.000000 3.696221 3.941827 5.016962 3.030759 3.500893 4.042535 4.899909 3.253087 4.081429 1.934173 2.337429 5.005675 5.673353 2.179330 4.371053 3.031356 2.210642 5.155876 5.287374 3.682173 3.306357 4.631650 3.680299 4.978448 0.975370 1.520758 0.000000 5.628797 5.702047 6.467393 6.439791 4.297055 4.436394 3.826757 5.659664 2.842525 3.739459 3.277669 2.802281 3.613164 3.811998 3.251541 5.706536 5.937757 4.552990 5.349789 3.147595 4.087464 2.861943 3.030373 1.921936 6.362033 6.471318 5.553084 0.000000 4.939687 4.952185 5.698459 5.897316 3.673828 3.876755 3.697700 5.101129 2.374822 3.717135 3.258118 1.872394 2.653198 3.552953 2.418853 5.287152 5.600507 4.249874 5.126153 2.959127 3.806744 3.165570 3.270204 2.330130 6.146058 6.139629 5.423339 0.975693 0.000000 5.645387 5.571859 6.642820 6.339979 4.410692 4.716814 4.327226 5.213832 2.362650 3.404668 2.755979 2.972952 3.807622 3.648230 3.416585 5.116991 5.353516 5.069597 5.813563 2.418307 3.393412 3.194669 3.085237 2.375856 5.885332 6.117311 5.092791 0.965880 1.518548 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6789,-1.139,-.5022;2.0637,-.0181,-1.302;2.0298,-2.3329,-1.1392;2.3733,-1.0477,.7456;.234,-1.0361,-.294;-.207,-1.8741,-.0523;-2.2326,-2.2066,.8831;2.0543,1.7988,-.71;-.897,1.9303,-1.2118;-.7234,.7275,1.5993;-.8886,1.485,.999;-1.1299,.2828,-2.123;-.7344,.1516,-2.9889;-.3195,.0662,.991;-.5913,-.273,-1.4892;1.8802,2.6148,-.2121;2.0175,2.332,.7159;-1.6116,-2.9194,.5935;-1.4208,-3.4296,1.3853;-.8827,2.5961,-.5006;.0745,2.802,-.4049;-3.0895,-.7631,1.4002;-2.3357,-.2041,1.6809;-3.4387,-.2739,.6309;1.9869,1.2997,2.2808;2.3042,.4692,1.8888;1.0208,1.1683,2.3094;-3.5386,.9439,-.8525;-2.8479,.597,-1.448;-3.1567,1.7741,-.5398; 0.5209973 0.3987617 0.3303808 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= 388 RedAO= T EigKep= 1.27D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50061760036 -1012.50061760 1 1.009382729099e+03 -4.566429516213e+03 1.470165783248e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 90 IRICut= 225 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.44% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.72D+01 1.23D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.52D+00 2.31D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.36D-02 2.15D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.52D-04 8.80D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 3.20D-07 4.90D-05. 68 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.54D-10 1.18D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.87D-13 3.78D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.10D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 528 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.538 0.289 97.929 0.949 -1.710 92.450 112.934 -1.192 115.974 0.524 -0.648 114.262 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9382.300S Tue Aug 1 18:54:00 2023 -24.51553 -24.51197 -24.50521 -19.03267 -19.02431 -19.02042 -19.00961 -19.00715 -19.00684 -19.00078 -19.00034 -18.99998 -6.72665 -1.06510 -1.02370 -1.01983 -0.92649 -0.91412 -0.91184 -0.90740 -0.89700 -0.89220 -0.89039 -0.88160 -0.87663 -0.45353 -0.44872 -0.43177 -0.43031 -0.42112 -0.41563 -0.41253 -0.41105 -0.40675 -0.39294 -0.37004 -0.36533 -0.33140 -0.32128 -0.30560 -0.30455 -0.29472 -0.29292 -0.28911 -0.28599 -0.27591 -0.27559 -0.27032 -0.25742 -0.25241 -0.23706 -0.23081 -0.23037 -0.21938 -0.21796 -0.21223 -0.20702 -0.20389 -0.20083 -0.19793 -0.19122 0.09381 0.11593 0.13136 0.13378 0.15312 0.17082 0.17701 0.18161 0.19800 0.20840 0.21239 0.22154 0.22740 0.23530 0.24125 0.24823 0.25013 0.25737 0.26303 0.26987 0.27729 0.28079 0.29159 0.29636 0.30153 0.30493 0.30840 0.31197 0.31643 0.32292 0.32809 0.33297 0.33632 0.34572 0.35029 0.35537 0.35603 0.35988 0.36733 0.36899 0.37156 0.37709 0.37981 0.38204 0.38775 0.40065 0.40192 0.40511 0.41217 0.41564 0.42373 0.43077 0.43488 0.44048 0.45330 0.46243 0.46986 0.47910 0.47970 0.50872 0.51900 0.52597 0.54749 0.55912 0.56299 0.57122 0.58925 0.59531 0.61074 0.61523 0.62422 0.62932 0.63228 0.63790 0.64666 0.65769 0.65857 0.66482 0.67875 0.69474 0.69907 0.70339 0.71857 0.72263 0.73186 0.75114 0.76123 0.76678 0.77296 0.79136 0.80059 0.82497 0.84775 0.90868 1.03031 1.06279 1.06568 1.08046 1.08183 1.08737 1.10145 1.10228 1.10962 1.12289 1.13251 1.13869 1.14613 1.15025 1.16075 1.16980 1.17444 1.17946 1.18539 1.19689 1.20925 1.21503 1.22508 1.24152 1.25627 1.27561 1.29188 1.31848 1.34439 1.35938 1.36405 1.37371 1.38661 1.39903 1.40422 1.41524 1.42449 1.43942 1.44628 1.46217 1.47059 1.48257 1.48491 1.49026 1.49768 1.51068 1.51543 1.52532 1.53048 1.53203 1.54839 1.55271 1.56324 1.57458 1.58298 1.58815 1.59286 1.60487 1.61335 1.62891 1.63287 1.65853 1.65888 1.66790 1.67544 1.68989 1.70208 1.71742 1.74422 1.76033 1.76715 1.77290 1.78799 1.81225 1.82711 1.84057 1.86135 1.87457 1.88817 1.89222 1.92392 1.92940 1.96473 2.00287 2.11812 2.12909 2.14649 2.17696 2.21843 2.23558 2.26082 2.30223 2.33724 2.33841 2.35160 2.36517 2.37581 2.39402 2.41437 2.43577 2.45117 2.48305 2.49695 2.52457 2.53404 2.56210 2.59379 2.63523 2.65823 2.66922 2.73550 2.76028 2.78420 2.79122 2.79748 2.82279 2.85207 2.86712 2.88794 2.91726 2.93031 2.93612 2.96174 3.00944 3.18400 3.19253 3.20322 3.21077 3.21541 3.22466 3.23065 3.23126 3.24270 3.24533 3.25360 3.26479 3.27076 3.27903 3.28155 3.30980 3.31879 3.33021 3.34526 3.40886 3.42035 3.43991 3.46324 3.47605 3.48257 3.49128 3.50889 3.66577 3.78331 3.79081 3.80800 3.81915 3.84832 3.85487 3.87427 3.91684 3.92719 3.93839 3.94227 3.96232 3.97192 3.97620 3.99723 4.01449 4.01785 4.02998 4.03554 4.04435 4.04846 4.05798 4.06582 4.08571 4.09471 4.12055 4.22423 4.35464 4.37549 4.51767 4.77992 4.78893 5.11378 5.12094 5.13441 5.14306 5.15543 5.16260 5.19438 5.24435 5.32128 5.46425 5.48343 5.51011 5.51701 5.53106 5.55386 5.57866 5.60329 5.61399 5.71462 5.74837 5.76344 5.77408 5.78469 5.79195 5.79900 5.81874 5.84926 6.44654 6.47517 6.48857 6.52655 6.56473 6.58624 6.60012 6.74798 6.77420 14.68474 49.99341 50.00420 50.01980 50.02844 50.03384 50.04790 50.06065 50.08820 50.10481 66.96378 66.98551 66.99106 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 B F F F O 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 1.073015 -0.490937 -0.383290 -0.459653 -1.029163 0.456998 0.400142 0.283640 0.328425 -0.762042 0.364035 -0.770266 0.297816 0.364056 0.427906 -0.671679 0.354175 -0.676114 0.242155 -0.744763 0.409662 -0.707848 0.342555 0.364393 -0.654925 0.295599 0.343874 -0.606186 0.337824 0.270594 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.073015 -0.490937 -0.383290 -0.459653 -0.572164 -0.033951 -0.044544 -0.033864 -0.033817 -0.006676 -0.000900 -0.015452 0.002232 -1.00000 -7.52308892e-01 -2.96278025e-01 -4.48813740e-01 9.95377759e+01 2.89324351e-01 9.79285509e+01 9.48712842e-01 -1.70988420e+00 9.24501087e+01 -3.5729 -2.8259 -0.0003 0.0008 0.0011 2.3056 39.5125 47.4207 52.6122 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.5120 47.4193 52.6119 60.6999 64.8833 67.4591 72.6737 81.9728 84.9530 94.1123 141.0433 145.9382 162.4453 165.5862 177.6742 193.7649 197.6689 210.5220 225.8628 234.4110 244.1787 251.5582 263.8952 265.8294 286.2849 291.9163 356.1355 379.4372 396.7131 427.7514 471.5812 480.7804 486.6435 493.0298 519.0214 521.3985 528.0665 544.8710 562.3724 579.4250 607.5848 667.8743 698.9601 704.5929 736.1974 746.0640 753.6730 780.0341 817.1838 839.3917 867.3550 901.4451 920.7069 986.9158 1023.2608 1038.6927 1060.4515 1087.6581 1267.2201 1667.6862 1671.5247 1690.7285 1713.4990 1725.8401 1727.8681 1740.1602 1748.9571 3124.2901 3337.4355 3424.4284 3434.2190 3516.2038 3535.6918 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#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 acidity/ CONF21 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 11 19 19 19 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1074.4148943008 30 30 30 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) -0.0345080364 0.000000 1.429787 0.000000 1.398000 2.320816 0.000000 1.430892 2.312682 2.306989 0.000000 1.463441 2.323857 2.370917 2.378550 0.000000 2.073456 3.187894 2.528816 2.824460 0.977357 0.000000 4.284641 5.293615 4.719469 4.751435 2.973141 2.255791 0.000000 2.969004 1.910976 4.154075 3.212914 3.394590 4.363101 6.079371 0.000000 4.069337 3.545466 5.171742 4.836802 3.304684 4.036640 4.825608 2.996582 0.000000 3.697494 4.091714 4.944322 3.670160 2.758905 3.124653 3.376326 3.767833 3.062582 0.000000 3.966176 4.033601 5.259762 4.137441 3.047523 3.585157 3.930291 3.417578 2.255211 0.980516 0.000000 3.540920 3.311200 4.218301 4.719288 2.635343 3.129211 4.055805 3.799300 1.897078 3.770804 3.354133 0.000000 3.697755 3.271687 4.151552 5.004234 3.100127 3.606253 4.774681 3.960306 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3.050481 0.974310 2.815451 1.866404 2.836329 3.491278 2.990359 3.048558 2.777911 3.156077 5.670008 6.336796 0.000000 4.256212 3.565821 5.543512 4.629055 3.843010 4.697893 5.662851 2.240365 1.534581 2.992837 2.152442 3.278637 3.788994 3.096480 3.327879 1.825536 2.291802 6.047662 6.653838 0.983752 0.000000 5.147613 5.866258 5.926229 5.509259 3.740377 3.413684 1.756506 6.121738 4.345636 2.803584 3.171583 4.164975 5.064300 2.920321 3.850967 6.221552 6.010818 2.735739 3.145535 4.446115 5.097043 0.000000 4.664369 5.318536 5.616231 4.874508 3.345942 3.213165 2.158044 5.385143 3.872086 1.863815 2.326326 4.019996 4.949435 2.148000 3.618955 5.413188 5.129621 3.013196 3.365701 3.835514 4.381315 0.979603 0.000000 5.312419 5.837657 6.105508 5.864399 3.863267 3.670355 2.292057 6.022259 3.835959 3.051786 3.119631 3.636533 4.538376 3.158271 3.549984 6.111106 6.047178 3.215282 3.820828 4.006345 4.782995 0.976258 1.524463 0.000000 3.713118 3.818299 4.989416 2.831318 3.893331 4.508863 5.661397 3.032933 4.573100 2.852661 3.153731 5.490239 6.040998 2.916267 4.830489 2.820615 1.875010 5.796226 5.897484 4.201389 3.623157 5.549828 4.615807 5.885192 0.000000 2.948553 3.236754 4.134696 1.900666 3.363904 3.945238 5.362191 2.929836 4.690007 3.052360 3.466607 5.284170 5.755481 2.802159 4.510595 3.032703 2.219876 5.337876 5.415660 4.515421 3.959091 5.554194 4.693023 5.925782 0.971644 0.000000 3.696221 3.941827 5.016962 3.030759 3.500893 4.042535 4.899909 3.253087 4.081429 1.934173 2.337429 5.005675 5.673353 2.179330 4.371053 3.031356 2.210642 5.155876 5.287374 3.682173 3.306357 4.631650 3.680299 4.978448 0.975370 1.520758 0.000000 5.628797 5.702047 6.467393 6.439791 4.297055 4.436394 3.826757 5.659664 2.842525 3.739459 3.277669 2.802281 3.613164 3.811998 3.251541 5.706536 5.937757 4.552990 5.349789 3.147595 4.087464 2.861943 3.030373 1.921936 6.362033 6.471318 5.553084 0.000000 4.939687 4.952185 5.698459 5.897316 3.673828 3.876755 3.697700 5.101129 2.374822 3.717135 3.258118 1.872394 2.653198 3.552953 2.418853 5.287152 5.600507 4.249874 5.126153 2.959127 3.806744 3.165570 3.270204 2.330130 6.146058 6.139629 5.423339 0.975693 0.000000 5.645387 5.571859 6.642820 6.339979 4.410692 4.716814 4.327226 5.213832 2.362650 3.404668 2.755979 2.972952 3.807622 3.648230 3.416585 5.116991 5.353516 5.069597 5.813563 2.418307 3.393412 3.194669 3.085237 2.375856 5.885332 6.117311 5.092791 0.965880 1.518548 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6789,-1.139,-.5022;2.0637,-.0181,-1.302;2.0298,-2.3329,-1.1392;2.3733,-1.0477,.7456;.234,-1.0361,-.294;-.207,-1.8741,-.0523;-2.2326,-2.2066,.8831;2.0543,1.7988,-.71;-.897,1.9303,-1.2118;-.7234,.7275,1.5993;-.8886,1.485,.999;-1.1299,.2828,-2.123;-.7344,.1516,-2.9889;-.3195,.0662,.991;-.5913,-.273,-1.4892;1.8802,2.6148,-.2121;2.0175,2.332,.7159;-1.6116,-2.9194,.5935;-1.4208,-3.4296,1.3853;-.8827,2.5961,-.5006;.0745,2.802,-.4049;-3.0895,-.7631,1.4002;-2.3357,-.2041,1.6809;-3.4387,-.2739,.6309;1.9869,1.2997,2.2808;2.3042,.4692,1.8888;1.0208,1.1683,2.3094;-3.5386,.9439,-.8525;-2.8479,.597,-1.448;-3.1567,1.7741,-.5398; 0.5209973 0.3987617 0.3303808 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= 388 RedAO= T EigKep= 1.27D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50061760036 -1012.50061760 1 1.009382741389e+03 -4.566429520674e+03 1.470165775420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT88.900S Tue Aug 1 18:54:11 2023 -24.51553 -24.51197 -24.50521 -19.03267 -19.02431 -19.02042 -19.00961 -19.00715 -19.00684 -19.00078 -19.00034 -18.99998 -6.72665 -1.06510 -1.02370 -1.01983 -0.92649 -0.91412 -0.91184 -0.90740 -0.89700 -0.89220 -0.89039 -0.88160 -0.87663 -0.45353 -0.44872 -0.43177 -0.43031 -0.42112 -0.41563 -0.41253 -0.41105 -0.40675 -0.39294 -0.37004 -0.36533 -0.33140 -0.32128 -0.30560 -0.30455 -0.29472 -0.29292 -0.28911 -0.28599 -0.27591 -0.27559 -0.27032 -0.25742 -0.25241 -0.23706 -0.23081 -0.23037 -0.21938 -0.21796 -0.21223 -0.20702 -0.20389 -0.20083 -0.19793 -0.19122 0.09381 0.11593 0.13136 0.13378 0.15312 0.17082 0.17701 0.18161 0.19800 0.20840 0.21239 0.22154 0.22740 0.23530 0.24125 0.24823 0.25013 0.25737 0.26303 0.26987 0.27729 0.28079 0.29159 0.29636 0.30153 0.30493 0.30840 0.31197 0.31643 0.32292 0.32809 0.33297 0.33632 0.34572 0.35029 0.35537 0.35603 0.35988 0.36733 0.36899 0.37156 0.37709 0.37981 0.38204 0.38775 0.40065 0.40192 0.40511 0.41216 0.41564 0.42373 0.43077 0.43488 0.44048 0.45330 0.46243 0.46986 0.47910 0.47970 0.50872 0.51900 0.52597 0.54749 0.55912 0.56299 0.57122 0.58925 0.59531 0.61074 0.61523 0.62422 0.62932 0.63228 0.63790 0.64666 0.65769 0.65857 0.66482 0.67875 0.69474 0.69907 0.70339 0.71857 0.72263 0.73186 0.75114 0.76123 0.76678 0.77296 0.79136 0.80059 0.82497 0.84775 0.90868 1.03031 1.06279 1.06568 1.08046 1.08183 1.08737 1.10145 1.10228 1.10962 1.12289 1.13251 1.13869 1.14613 1.15025 1.16075 1.16980 1.17444 1.17946 1.18539 1.19689 1.20925 1.21503 1.22508 1.24152 1.25627 1.27561 1.29188 1.31848 1.34439 1.35938 1.36405 1.37371 1.38661 1.39903 1.40422 1.41524 1.42449 1.43942 1.44628 1.46217 1.47059 1.48257 1.48491 1.49026 1.49768 1.51068 1.51543 1.52532 1.53048 1.53203 1.54839 1.55271 1.56324 1.57458 1.58298 1.58815 1.59286 1.60487 1.61335 1.62891 1.63287 1.65853 1.65888 1.66790 1.67544 1.68989 1.70208 1.71742 1.74422 1.76033 1.76715 1.77290 1.78799 1.81225 1.82711 1.84057 1.86135 1.87457 1.88817 1.89222 1.92392 1.92940 1.96473 2.00287 2.11812 2.12909 2.14649 2.17696 2.21843 2.23558 2.26082 2.30223 2.33724 2.33841 2.35160 2.36517 2.37581 2.39402 2.41437 2.43577 2.45117 2.48305 2.49695 2.52457 2.53404 2.56210 2.59379 2.63523 2.65823 2.66922 2.73550 2.76028 2.78420 2.79122 2.79748 2.82279 2.85207 2.86712 2.88794 2.91726 2.93031 2.93612 2.96174 3.00944 3.18400 3.19253 3.20322 3.21077 3.21541 3.22466 3.23065 3.23126 3.24270 3.24533 3.25360 3.26479 3.27076 3.27903 3.28155 3.30980 3.31879 3.33021 3.34526 3.40886 3.42035 3.43991 3.46324 3.47605 3.48257 3.49128 3.50889 3.66577 3.78331 3.79081 3.80800 3.81915 3.84832 3.85487 3.87427 3.91684 3.92719 3.93839 3.94227 3.96232 3.97192 3.97620 3.99723 4.01449 4.01785 4.02998 4.03554 4.04435 4.04846 4.05798 4.06582 4.08571 4.09471 4.12055 4.22423 4.35464 4.37549 4.51767 4.77992 4.78893 5.11378 5.12094 5.13441 5.14306 5.15543 5.16260 5.19438 5.24435 5.32128 5.46425 5.48343 5.51011 5.51701 5.53106 5.55386 5.57866 5.60329 5.61399 5.71462 5.74837 5.76344 5.77408 5.78469 5.79195 5.79900 5.81874 5.84926 6.44654 6.47517 6.48857 6.52655 6.56473 6.58624 6.60012 6.74798 6.77419 14.68474 49.99341 50.00420 50.01980 50.02844 50.03384 50.04790 50.06065 50.08820 50.10481 66.96378 66.98551 66.99106 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 B F F F O 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 1.073015 -0.490937 -0.383291 -0.459653 -1.029163 0.456998 0.400142 0.283640 0.328425 -0.762042 0.364035 -0.770266 0.297816 0.364056 0.427906 -0.671679 0.354175 -0.676114 0.242156 -0.744763 0.409662 -0.707848 0.342555 0.364393 -0.654925 0.295599 0.343874 -0.606186 0.337824 0.270595 -1.00000 -1.9122 -0.7531 -1.1408 2.3505 -126.9289 -109.0741 -91.6662 -0.7663 0.1537 -7.0398 -17.7059 0.1490 17.5569 -0.7663 0.1537 -7.0398 58.8258 -37.4750 -50.7173 -22.4533 3.7241 -5.7576 -8.5263 -16.3126 28.1835 -17.5746 -2525.5629 -1649.3883 -858.7768 -24.0001 -10.6293 -46.9436 -57.9091 -23.7702 -54.9064 -717.9394 -610.5930 -385.4459 7.2137 -19.6531 -13.1349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-169 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF21 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5006176 RMSD=2.044e-09 Dipole=0.9008469,-0.177143,-0.1108047 Quadrupole=-8.3969208,-0.5640343,8.9609551,-6.5071816,7.7891858,-4.5821405 PG=C01 [X(B1F3H17O9)] 0 -1.1384908028 -1.6517067737 -0.2074798178 0 -1.2505926314 -1.6306838368 1.2177511528 0 -1.0368976032 -2.9681716554 -0.6668301782 0 -2.3189182419 -1.0520049756 -0.7500668157 0 0.0436722269 -0.8609287618 -0.5521830374 0 0.4216126486 -1.0498650957 -1.4334833523 0 1.8466108365 0.1836716196 -2.6729825205 0 -1.7049994153 -0.0903353866 2.2534497141 0 1.1288432074 0.8623569904 2.050436171 0 -0.1373624323 1.892008022 -0.5410791832 0 0.1917714346 2.039731506 0.3706558814 0 1.9214724925 -0.6835459825 1.2883155408 0 1.9673700541 -1.4996491735 1.7934954002 0 -0.1544230504 0.9085952121 -0.5975185516 0 1.2229537204 -0.8340993943 0.5882529142 0 -1.8605282911 0.823940243 2.5430418216 0 -2.3624017152 1.2032651708 1.7918258652 0 1.5009424202 -0.7097923176 -2.9173912918 0 1.0370358604 -0.585591475 -3.749797438 0 0.7276975422 1.7462933082 2.1342155825 0 -0.1891685718 1.549704073 2.4316663962 0 2.2208094275 1.7841573676 -2.0535190402 0 1.3640157376 2.0151377866 -1.6385802847 0 2.818091888 1.7260835567 -1.2834799902 0 -2.9139953038 1.5996767842 0.0441804922 0 -2.9310301596 0.687900406 -0.2911790338 0 -2.0525260928 1.9291139356 -0.2731340922 0 3.4292543889 1.5536664637 0.5305190083 0 3.1166725822 0.6601420965 0.7669160431 0 2.8592626225 2.1281848124 1.0577402187 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 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;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1385,-1.6517,-.2075;-1.2506,-1.6307,1.2178;-1.0369,-2.9682,-.6668;-2.3189,-1.052,-.7501;.0437,-.8609,-.5522;.4216,-1.0499,-1.4335;1.8466,.1837,-2.673;-1.705,-.0903,2.2534;1.1288,.8624,2.0504;-.1374,1.892,-.5411;.1918,2.0397,.3707;1.9215,-.6835,1.2883;1.9674,-1.4996,1.7935;-.1544,.9086,-.5975;1.223,-.8341,.5883;-1.8605,.8239,2.543;-2.3624,1.2033,1.7918;1.5009,-.7098,-2.9174;1.037,-.5856,-3.7498;.7277,1.7463,2.1342;-.1892,1.5497,2.4317;2.2208,1.7842,-2.0535;1.364,2.0151,-1.6386;2.8181,1.7261,-1.2835;-2.914,1.5997,.0442;-2.931,.6879,-.2912;-2.0525,1.9291,-.2731;3.4293,1.5537,.5305;3.1167,.6601,.7669;2.8593,2.1282,1.0577; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF21 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 11 19 19 19 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1074.4148943008 30 30 30 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) -0.0345080364 0.000000 1.429787 0.000000 1.398000 2.320816 0.000000 1.430892 2.312682 2.306989 0.000000 1.463441 2.323857 2.370917 2.378550 0.000000 2.073456 3.187894 2.528816 2.824460 0.977357 0.000000 4.284641 5.293615 4.719469 4.751435 2.973141 2.255791 0.000000 2.969004 1.910976 4.154075 3.212914 3.394590 4.363101 6.079371 0.000000 4.069337 3.545466 5.171742 4.836802 3.304684 4.036640 4.825608 2.996582 0.000000 3.697494 4.091714 4.944322 3.670160 2.758905 3.124653 3.376326 3.767833 3.062582 0.000000 3.966176 4.033601 5.259762 4.137441 3.047523 3.585157 3.930291 3.417578 2.255211 0.980516 0.000000 3.540920 3.311200 4.218301 4.719288 2.635343 3.129211 4.055805 3.799300 1.897078 3.770804 3.354133 0.000000 3.697755 3.271687 4.151552 5.004234 3.100127 3.606253 4.774681 3.960306 2.519567 4.624227 4.207664 0.960905 0.000000 2.770499 3.308282 3.976542 2.924425 1.781155 2.205951 2.972743 3.395610 2.942885 0.985179 1.528621 3.225000 4.002324 0.000000 2.622612 2.673807 3.352078 3.792551 1.640737 2.185434 3.472818 3.449489 2.241607 3.249233 3.060979 1.000341 1.565159 2.517976 0.000000 3.770350 2.855450 5.036046 3.817572 4.005644 4.952986 6.431153 0.971572 3.029930 3.690782 3.226351 4.260327 4.540231 3.575064 4.009758 0.000000 3.694055 3.097894 5.020243 3.398434 3.942647 4.819746 6.220118 1.522720 3.517370 3.296606 3.040263 4.707989 5.104182 3.266645 4.295837 0.979842 0.000000 3.898388 5.051573 4.075038 4.405195 2.782209 1.866169 0.988686 6.115504 5.223928 3.885906 4.481636 4.226761 4.799363 3.277380 3.518845 6.593038 6.384508 0.000000 4.291565 5.567944 4.413907 4.525301 3.359661 2.441231 1.551357 6.618384 5.978937 4.220614 4.958319 5.116093 5.694657 3.686330 4.349138 7.069829 6.742831 0.961007 0.000000 4.529084 4.019641 5.760715 5.042958 3.805553 4.543200 5.177152 3.050481 0.974310 2.815451 1.866404 2.836329 3.491278 2.990359 3.048558 2.777911 3.156077 5.670008 6.336796 0.000000 4.256212 3.565821 5.543512 4.629055 3.843010 4.697893 5.662851 2.240365 1.534581 2.992837 2.152442 3.278637 3.788994 3.096480 3.327879 1.825536 2.291802 6.047662 6.653838 0.983752 0.000000 5.147613 5.866258 5.926229 5.509259 3.740377 3.413684 1.756506 6.121738 4.345636 2.803584 3.171583 4.164975 5.064300 2.920321 3.850967 6.221552 6.010818 2.735739 3.145535 4.446115 5.097043 0.000000 4.664369 5.318536 5.616231 4.874508 3.345942 3.213165 2.158044 5.385143 3.872086 1.863815 2.326326 4.019996 4.949435 2.148000 3.618955 5.413188 5.129621 3.013196 3.365701 3.835514 4.381315 0.979603 0.000000 5.312419 5.837657 6.105508 5.864399 3.863267 3.670355 2.292057 6.022259 3.835959 3.051786 3.119631 3.636533 4.538376 3.158271 3.549984 6.111106 6.047178 3.215282 3.820828 4.006345 4.782995 0.976258 1.524463 0.000000 3.713118 3.818299 4.989416 2.831318 3.893331 4.508863 5.661397 3.032933 4.573100 2.852661 3.153731 5.490239 6.040998 2.916267 4.830489 2.820615 1.875010 5.796226 5.897484 4.201389 3.623157 5.549828 4.615807 5.885192 0.000000 2.948553 3.236754 4.134696 1.900666 3.363904 3.945238 5.362191 2.929836 4.690007 3.052360 3.466607 5.284170 5.755481 2.802159 4.510595 3.032703 2.219876 5.337876 5.415660 4.515421 3.959091 5.554194 4.693023 5.925782 0.971644 0.000000 3.696221 3.941827 5.016962 3.030759 3.500893 4.042535 4.899909 3.253087 4.081429 1.934173 2.337429 5.005675 5.673353 2.179330 4.371053 3.031356 2.210642 5.155876 5.287374 3.682173 3.306357 4.631650 3.680299 4.978448 0.975370 1.520758 0.000000 5.628797 5.702047 6.467393 6.439791 4.297055 4.436394 3.826757 5.659664 2.842525 3.739459 3.277669 2.802281 3.613164 3.811998 3.251541 5.706536 5.937757 4.552990 5.349789 3.147595 4.087464 2.861943 3.030373 1.921936 6.362033 6.471318 5.553084 0.000000 4.939687 4.952185 5.698459 5.897316 3.673828 3.876755 3.697700 5.101129 2.374822 3.717135 3.258118 1.872394 2.653198 3.552953 2.418853 5.287152 5.600507 4.249874 5.126153 2.959127 3.806744 3.165570 3.270204 2.330130 6.146058 6.139629 5.423339 0.975693 0.000000 5.645387 5.571859 6.642820 6.339979 4.410692 4.716814 4.327226 5.213832 2.362650 3.404668 2.755979 2.972952 3.807622 3.648230 3.416585 5.116991 5.353516 5.069597 5.813563 2.418307 3.393412 3.194669 3.085237 2.375856 5.885332 6.117311 5.092791 0.965880 1.518548 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6789,-1.139,-.5022;2.0637,-.0181,-1.302;2.0298,-2.3329,-1.1392;2.3733,-1.0477,.7456;.234,-1.0361,-.294;-.207,-1.8741,-.0523;-2.2326,-2.2066,.8831;2.0543,1.7988,-.71;-.897,1.9303,-1.2118;-.7234,.7275,1.5993;-.8886,1.485,.999;-1.1299,.2828,-2.123;-.7344,.1516,-2.9889;-.3195,.0662,.991;-.5913,-.273,-1.4892;1.8802,2.6148,-.2121;2.0175,2.332,.7159;-1.6116,-2.9194,.5935;-1.4208,-3.4296,1.3853;-.8827,2.5961,-.5006;.0745,2.802,-.4049;-3.0895,-.7631,1.4002;-2.3357,-.2041,1.6809;-3.4387,-.2739,.6309;1.9869,1.2997,2.2808;2.3042,.4692,1.8888;1.0208,1.1683,2.3094;-3.5386,.9439,-.8525;-2.8479,.597,-1.448;-3.1567,1.7741,-.5398; 0.5209973 0.3987617 0.3303808 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= 388 RedAO= T EigKep= 1.27D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50061760036 -1012.50061760 1 1.009382741389e+03 -4.566429520674e+03 1.470165775420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT3941.400S Tue Aug 1 19:03:33 2023 -24.51553 -24.51197 -24.50521 -19.03267 -19.02431 -19.02042 -19.00961 -19.00715 -19.00684 -19.00078 -19.00034 -18.99998 -6.72665 -1.06510 -1.02370 -1.01983 -0.92649 -0.91412 -0.91184 -0.90740 -0.89700 -0.89220 -0.89039 -0.88160 -0.87663 -0.45353 -0.44872 -0.43177 -0.43031 -0.42112 -0.41563 -0.41253 -0.41105 -0.40675 -0.39294 -0.37004 -0.36533 -0.33140 -0.32128 -0.30560 -0.30455 -0.29472 -0.29292 -0.28911 -0.28599 -0.27591 -0.27559 -0.27032 -0.25742 -0.25241 -0.23706 -0.23081 -0.23037 -0.21938 -0.21796 -0.21223 -0.20702 -0.20389 -0.20083 -0.19793 -0.19122 0.09381 0.11593 0.13136 0.13378 0.15312 0.17082 0.17701 0.18161 0.19800 0.20840 0.21239 0.22154 0.22740 0.23530 0.24125 0.24823 0.25013 0.25737 0.26303 0.26987 0.27729 0.28079 0.29159 0.29636 0.30153 0.30493 0.30840 0.31197 0.31643 0.32292 0.32809 0.33297 0.33632 0.34572 0.35029 0.35537 0.35603 0.35988 0.36733 0.36899 0.37156 0.37709 0.37981 0.38204 0.38775 0.40065 0.40192 0.40511 0.41216 0.41564 0.42373 0.43077 0.43488 0.44048 0.45330 0.46243 0.46986 0.47910 0.47970 0.50872 0.51900 0.52597 0.54749 0.55912 0.56299 0.57122 0.58925 0.59531 0.61074 0.61523 0.62422 0.62932 0.63228 0.63790 0.64666 0.65769 0.65857 0.66482 0.67875 0.69474 0.69907 0.70339 0.71857 0.72263 0.73186 0.75114 0.76123 0.76678 0.77296 0.79136 0.80059 0.82497 0.84775 0.90868 1.03031 1.06279 1.06568 1.08046 1.08183 1.08737 1.10145 1.10228 1.10962 1.12289 1.13251 1.13869 1.14613 1.15025 1.16075 1.16980 1.17444 1.17946 1.18539 1.19689 1.20925 1.21503 1.22508 1.24152 1.25627 1.27561 1.29188 1.31848 1.34439 1.35938 1.36405 1.37371 1.38661 1.39903 1.40422 1.41524 1.42449 1.43942 1.44628 1.46217 1.47059 1.48257 1.48491 1.49026 1.49768 1.51068 1.51543 1.52532 1.53048 1.53203 1.54839 1.55271 1.56324 1.57458 1.58298 1.58815 1.59286 1.60487 1.61335 1.62891 1.63287 1.65853 1.65888 1.66790 1.67544 1.68989 1.70208 1.71742 1.74422 1.76033 1.76715 1.77290 1.78799 1.81225 1.82711 1.84057 1.86135 1.87457 1.88817 1.89222 1.92392 1.92940 1.96473 2.00287 2.11812 2.12909 2.14649 2.17696 2.21843 2.23558 2.26082 2.30223 2.33724 2.33841 2.35160 2.36517 2.37581 2.39402 2.41437 2.43577 2.45117 2.48305 2.49695 2.52457 2.53404 2.56210 2.59379 2.63523 2.65823 2.66922 2.73550 2.76028 2.78420 2.79122 2.79748 2.82279 2.85207 2.86712 2.88794 2.91726 2.93031 2.93612 2.96174 3.00944 3.18400 3.19253 3.20322 3.21077 3.21541 3.22466 3.23065 3.23126 3.24270 3.24533 3.25360 3.26479 3.27076 3.27903 3.28155 3.30980 3.31879 3.33021 3.34526 3.40886 3.42035 3.43991 3.46324 3.47605 3.48257 3.49128 3.50889 3.66577 3.78331 3.79081 3.80800 3.81915 3.84832 3.85487 3.87427 3.91684 3.92719 3.93839 3.94227 3.96232 3.97192 3.97620 3.99723 4.01449 4.01785 4.02998 4.03554 4.04435 4.04846 4.05798 4.06582 4.08571 4.09471 4.12055 4.22423 4.35464 4.37549 4.51767 4.77992 4.78893 5.11378 5.12094 5.13441 5.14306 5.15543 5.16260 5.19438 5.24435 5.32128 5.46425 5.48343 5.51011 5.51701 5.53106 5.55386 5.57866 5.60329 5.61399 5.71462 5.74837 5.76344 5.77408 5.78469 5.79195 5.79900 5.81874 5.84926 6.44654 6.47517 6.48857 6.52655 6.56473 6.58624 6.60012 6.74798 6.77419 14.68474 49.99341 50.00420 50.01980 50.02844 50.03384 50.04790 50.06065 50.08820 50.10481 66.96378 66.98551 66.99106 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 B F F F O 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 1.073015 -0.490937 -0.383291 -0.459653 -1.029163 0.456998 0.400142 0.283640 0.328425 -0.762042 0.364035 -0.770266 0.297816 0.364056 0.427906 -0.671679 0.354175 -0.676114 0.242156 -0.744763 0.409662 -0.707848 0.342555 0.364393 -0.654925 0.295599 0.343874 -0.606186 0.337824 0.270595 -1.00000 -1.9122 -0.7531 -1.1408 2.3505 -126.9289 -109.0741 -91.6662 -0.7663 0.1537 -7.0398 -17.7059 0.1490 17.5569 -0.7663 0.1537 -7.0398 58.8258 -37.4750 -50.7173 -22.4533 3.7241 -5.7576 -8.5263 -16.3126 28.1835 -17.5746 -2525.5629 -1649.3883 -858.7768 -24.0001 -10.6293 -46.9436 -57.9091 -23.7702 -54.9064 -717.9394 -610.5930 -385.4459 7.2137 -19.6531 -13.1349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-169 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF21 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5006176 RMSD=2.044e-09 Dipole=0.9008469,-0.177143,-0.1108047 Quadrupole=-8.3969208,-0.5640343,8.9609551,-6.5071816,7.7891858,-4.5821405 PG=C01 [X(B1F3H17O9)] 0 -1.1384908028 -1.6517067737 -0.2074798178 0 -1.2505926314 -1.6306838368 1.2177511528 0 -1.0368976032 -2.9681716554 -0.6668301782 0 -2.3189182419 -1.0520049756 -0.7500668157 0 0.0436722269 -0.8609287618 -0.5521830374 0 0.4216126486 -1.0498650957 -1.4334833523 0 1.8466108365 0.1836716196 -2.6729825205 0 -1.7049994153 -0.0903353866 2.2534497141 0 1.1288432074 0.8623569904 2.050436171 0 -0.1373624323 1.892008022 -0.5410791832 0 0.1917714346 2.039731506 0.3706558814 0 1.9214724925 -0.6835459825 1.2883155408 0 1.9673700541 -1.4996491735 1.7934954002 0 -0.1544230504 0.9085952121 -0.5975185516 0 1.2229537204 -0.8340993943 0.5882529142 0 -1.8605282911 0.823940243 2.5430418216 0 -2.3624017152 1.2032651708 1.7918258652 0 1.5009424202 -0.7097923176 -2.9173912918 0 1.0370358604 -0.585591475 -3.749797438 0 0.7276975422 1.7462933082 2.1342155825 0 -0.1891685718 1.549704073 2.4316663962 0 2.2208094275 1.7841573676 -2.0535190402 0 1.3640157376 2.0151377866 -1.6385802847 0 2.818091888 1.7260835567 -1.2834799902 0 -2.9139953038 1.5996767842 0.0441804922 0 -2.9310301596 0.687900406 -0.2911790338 0 -2.0525260928 1.9291139356 -0.2731340922 0 3.4292543889 1.5536664637 0.5305190083 0 3.1166725822 0.6601420965 0.7669160431 0 2.8592626225 2.1281848124 1.0577402187 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1385,-1.6517,-.2075;-1.2506,-1.6307,1.2178;-1.0369,-2.9682,-.6668;-2.3189,-1.052,-.7501;.0437,-.8609,-.5522;.4216,-1.0499,-1.4335;1.8466,.1837,-2.673;-1.705,-.0903,2.2534;1.1288,.8624,2.0504;-.1374,1.892,-.5411;.1918,2.0397,.3707;1.9215,-.6835,1.2883;1.9674,-1.4996,1.7935;-.1544,.9086,-.5975;1.223,-.8341,.5883;-1.8605,.8239,2.543;-2.3624,1.2033,1.7918;1.5009,-.7098,-2.9174;1.037,-.5856,-3.7498;.7277,1.7463,2.1342;-.1892,1.5497,2.4317;2.2208,1.7842,-2.0535;1.364,2.0151,-1.6386;2.8181,1.7261,-1.2835;-2.914,1.5997,.0442;-2.931,.6879,-.2912;-2.0525,1.9291,-.2731;3.4293,1.5537,.5305;3.1167,.6601,.7669;2.8593,2.1282,1.0577; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF21 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 11 19 19 19 16 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 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 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 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 738 A 660 A 660 941 738 61 61 1074.4148943008 30 30 30 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) -0.0345080364 0.000000 1.429787 0.000000 1.398000 2.320816 0.000000 1.430892 2.312682 2.306989 0.000000 1.463441 2.323857 2.370917 2.378550 0.000000 2.073456 3.187894 2.528816 2.824460 0.977357 0.000000 4.284641 5.293615 4.719469 4.751435 2.973141 2.255791 0.000000 2.969004 1.910976 4.154075 3.212914 3.394590 4.363101 6.079371 0.000000 4.069337 3.545466 5.171742 4.836802 3.304684 4.036640 4.825608 2.996582 0.000000 3.697494 4.091714 4.944322 3.670160 2.758905 3.124653 3.376326 3.767833 3.062582 0.000000 3.966176 4.033601 5.259762 4.137441 3.047523 3.585157 3.930291 3.417578 2.255211 0.980516 0.000000 3.540920 3.311200 4.218301 4.719288 2.635343 3.129211 4.055805 3.799300 1.897078 3.770804 3.354133 0.000000 3.697755 3.271687 4.151552 5.004234 3.100127 3.606253 4.774681 3.960306 2.519567 4.624227 4.207664 0.960905 0.000000 2.770499 3.308282 3.976542 2.924425 1.781155 2.205951 2.972743 3.395610 2.942885 0.985179 1.528621 3.225000 4.002324 0.000000 2.622612 2.673807 3.352078 3.792551 1.640737 2.185434 3.472818 3.449489 2.241607 3.249233 3.060979 1.000341 1.565159 2.517976 0.000000 3.770350 2.855450 5.036046 3.817572 4.005644 4.952986 6.431153 0.971572 3.029930 3.690782 3.226351 4.260327 4.540231 3.575064 4.009758 0.000000 3.694055 3.097894 5.020243 3.398434 3.942647 4.819746 6.220118 1.522720 3.517370 3.296606 3.040263 4.707989 5.104182 3.266645 4.295837 0.979842 0.000000 3.898388 5.051573 4.075038 4.405195 2.782209 1.866169 0.988686 6.115504 5.223928 3.885906 4.481636 4.226761 4.799363 3.277380 3.518845 6.593038 6.384508 0.000000 4.291565 5.567944 4.413907 4.525301 3.359661 2.441231 1.551357 6.618384 5.978937 4.220614 4.958319 5.116093 5.694657 3.686330 4.349138 7.069829 6.742831 0.961007 0.000000 4.529084 4.019641 5.760715 5.042958 3.805553 4.543200 5.177152 3.050481 0.974310 2.815451 1.866404 2.836329 3.491278 2.990359 3.048558 2.777911 3.156077 5.670008 6.336796 0.000000 4.256212 3.565821 5.543512 4.629055 3.843010 4.697893 5.662851 2.240365 1.534581 2.992837 2.152442 3.278637 3.788994 3.096480 3.327879 1.825536 2.291802 6.047662 6.653838 0.983752 0.000000 5.147613 5.866258 5.926229 5.509259 3.740377 3.413684 1.756506 6.121738 4.345636 2.803584 3.171583 4.164975 5.064300 2.920321 3.850967 6.221552 6.010818 2.735739 3.145535 4.446115 5.097043 0.000000 4.664369 5.318536 5.616231 4.874508 3.345942 3.213165 2.158044 5.385143 3.872086 1.863815 2.326326 4.019996 4.949435 2.148000 3.618955 5.413188 5.129621 3.013196 3.365701 3.835514 4.381315 0.979603 0.000000 5.312419 5.837657 6.105508 5.864399 3.863267 3.670355 2.292057 6.022259 3.835959 3.051786 3.119631 3.636533 4.538376 3.158271 3.549984 6.111106 6.047178 3.215282 3.820828 4.006345 4.782995 0.976258 1.524463 0.000000 3.713118 3.818299 4.989416 2.831318 3.893331 4.508863 5.661397 3.032933 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3.552953 2.418853 5.287152 5.600507 4.249874 5.126153 2.959127 3.806744 3.165570 3.270204 2.330130 6.146058 6.139629 5.423339 0.975693 0.000000 5.645387 5.571859 6.642820 6.339979 4.410692 4.716814 4.327226 5.213832 2.362650 3.404668 2.755979 2.972952 3.807622 3.648230 3.416585 5.116991 5.353516 5.069597 5.813563 2.418307 3.393412 3.194669 3.085237 2.375856 5.885332 6.117311 5.092791 0.965880 1.518548 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6789,-1.139,-.5022;2.0637,-.0181,-1.302;2.0298,-2.3329,-1.1392;2.3733,-1.0477,.7456;.234,-1.0361,-.294;-.207,-1.8741,-.0523;-2.2326,-2.2066,.8831;2.0543,1.7988,-.71;-.897,1.9303,-1.2118;-.7234,.7275,1.5993;-.8886,1.485,.999;-1.1299,.2828,-2.123;-.7344,.1516,-2.9889;-.3195,.0662,.991;-.5913,-.273,-1.4892;1.8802,2.6148,-.2121;2.0175,2.332,.7159;-1.6116,-2.9194,.5935;-1.4208,-3.4296,1.3853;-.8827,2.5961,-.5006;.0745,2.802,-.4049;-3.0895,-.7631,1.4002;-2.3357,-.2041,1.6809;-3.4387,-.2739,.6309;1.9869,1.2997,2.2808;2.3042,.4692,1.8888;1.0208,1.1683,2.3094;-3.5386,.9439,-.8525;-2.8479,.597,-1.448;-3.1567,1.7741,-.5398; 0.5209973 0.3987617 0.3303808 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= 660 RedAO= T EigKep= 3.91D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 738 738 738 738 738 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50715616234 -1012.54947158853 -0.042315426190 -1012.54971701227 -0.000245423735 -1012.55007881589 -0.000361803620 -1012.55010586488 -0.000027048992 -1012.55010710495 -0.000001240073 -1012.55010723175 -0.000000126803 -1012.55010724928 -0.000000017530 -1012.55010724957 -0.000000000285 -1012.55010724966 -0.000000000092 -1012.55010725 10 1.009231097063e+03 -4.566786146388e+03 1.470624555811e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.42034 5.42542 5.42833 5.43655 5.43669 5.44680 5.45908 5.46408 5.48295 5.50049 5.51122 5.52192 5.52822 5.54685 5.54908 5.55195 5.57030 5.57466 5.59072 5.59867 5.61160 5.61836 5.64926 5.68838 5.69055 5.69729 5.70397 5.71398 5.71824 5.72067 5.72244 5.73545 5.74243 5.75536 5.76216 5.77351 5.79998 5.80389 5.83665 5.84534 5.84914 5.87898 5.89084 5.91134 5.92622 5.93178 5.95298 5.97949 5.99317 6.00284 6.01445 6.08516 6.09789 6.27367 6.56847 6.60283 6.64120 6.65805 6.69283 6.72130 6.78541 6.79051 6.79240 6.79395 6.80747 6.85609 6.86458 6.89576 6.92768 6.99128 7.01212 7.04166 7.05592 7.06041 7.07779 7.08208 7.09763 7.11946 7.12931 7.13193 7.13350 7.15171 7.15841 7.16835 7.19329 7.20397 7.20963 7.21492 7.24575 7.25725 7.27322 7.30601 7.36131 7.48724 7.50385 7.53406 7.57036 7.57476 7.79879 8.16724 8.19905 14.46326 14.47066 14.47653 14.47958 14.49449 14.49547 14.50059 14.50368 14.50879 14.51033 14.51376 14.51986 14.52267 14.53028 14.54119 14.54858 14.55635 14.56148 14.57087 14.58240 14.58669 14.59448 14.60231 14.63203 14.63910 14.69249 14.71960 14.77009 14.77649 14.77961 14.78675 14.79805 14.81487 14.83176 14.83881 14.88751 15.10760 15.17170 15.17535 15.19736 15.20201 15.20885 15.21745 15.21947 15.22442 16.12771 19.48061 19.48254 19.50529 19.50787 19.51074 19.53876 19.54346 19.54454 19.58204 19.59643 19.65560 19.70812 19.71435 19.77070 19.78447 50.12002 50.12325 50.15341 50.16140 50.16811 50.16933 50.18495 50.19502 50.33094 67.12930 67.20063 67.21709 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 B F F F O 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 1.447890 -0.491088 -0.549183 -0.513922 -1.272662 0.480934 0.462845 0.292396 0.326876 -0.807366 0.329853 -0.743521 0.239184 0.500564 0.523335 -0.655053 0.334837 -0.702027 0.209181 -0.716824 0.376104 -0.719014 0.341413 0.343677 -0.630395 0.302178 0.310080 -0.578740 0.308923 0.249530 -1.00000 -2.0486 -0.6187 -1.0581 2.3873 -125.0615 -107.7413 -91.0560 -0.5062 0.3324 -6.5060 -17.1086 0.2116 16.8970 -0.5062 0.3324 -6.5060 54.1504 -34.5549 -48.4068 -21.7088 4.2310 -5.4268 -8.1628 -15.2395 27.7467 -17.1694 -2489.8620 -1630.5226 -854.1133 -22.7304 -8.0538 -43.6366 -53.8817 -23.0766 -50.9950 -710.9228 -603.0267 -384.2943 7.8322 -17.2090 -10.4379 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-169 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF21 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5501072 RMSD=3.718e-09 Dipole=0.9283739,-0.1004682,-0.1009271 Quadrupole=-7.9594152,-0.5264181,8.4858334,-6.4996568,7.3865991,-4.3347653 PG=C01 [X(B1F3H17O9)] 0 -1.1384908028 -1.6517067737 -0.2074798178 0 -1.2505926314 -1.6306838368 1.2177511528 0 -1.0368976032 -2.9681716554 -0.6668301782 0 -2.3189182419 -1.0520049756 -0.7500668157 0 0.0436722269 -0.8609287618 -0.5521830374 0 0.4216126486 -1.0498650957 -1.4334833523 0 1.8466108365 0.1836716196 -2.6729825205 0 -1.7049994153 -0.0903353866 2.2534497141 0 1.1288432074 0.8623569904 2.050436171 0 -0.1373624323 1.892008022 -0.5410791832 0 0.1917714346 2.039731506 0.3706558814 0 1.9214724925 -0.6835459825 1.2883155408 0 1.9673700541 -1.4996491735 1.7934954002 0 -0.1544230504 0.9085952121 -0.5975185516 0 1.2229537204 -0.8340993943 0.5882529142 0 -1.8605282911 0.823940243 2.5430418216 0 -2.3624017152 1.2032651708 1.7918258652 0 1.5009424202 -0.7097923176 -2.9173912918 0 1.0370358604 -0.585591475 -3.749797438 0 0.7276975422 1.7462933082 2.1342155825 0 -0.1891685718 1.549704073 2.4316663962 0 2.2208094275 1.7841573676 -2.0535190402 0 1.3640157376 2.0151377866 -1.6385802847 0 2.818091888 1.7260835567 -1.2834799902 0 -2.9139953038 1.5996767842 0.0441804922 0 -2.9310301596 0.687900406 -0.2911790338 0 -2.0525260928 1.9291139356 -0.2731340922 0 3.4292543889 1.5536664637 0.5305190083 0 3.1166725822 0.6601420965 0.7669160431 0 2.8592626225 2.1281848124 1.0577402187