Gaussian 16 GINC-CIBELES2-178 LAMSABHI Optimization acidity/ CONF34 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:-.9317,-1.2548,.8043;-1.6373,-1.3988,-.4079;-1.8293,-.7477,1.7732;-.4523,-2.5012,1.2182;.1716,-.3264,.5797;.936,-.4785,1.1684;3.0356,.2326,1.1539;.0204,2.4237,-.7179;2.1918,.4549,-1.5039;-.3831,2.1133,-2.3998;-1.278,1.7324,-2.2514;2.8775,1.8462,-.0867;1.9563,2.1602,.0966;.1887,1.3491,-2.5471;3.4121,2.6326,-.1943;.2686,2.3711,.2356;.1265,1.4222,.4508;2.7807,-.5719,1.6244;2.9104,-1.2922,.9856;1.5537,-.1941,-1.8312;.9329,-.2876,-1.0796;-2.6598,1.9672,1.0124;-2.4956,1.0942,1.3945;-1.7793,2.3563,.9357;-2.7518,.9902,-1.6447;-2.8733,1.4176,-.7763;-2.477,.0959,-1.4062;2.5383,-2.5603,-.4578;2.2978,-1.8935,-1.1206;1.6923,-2.8357,-.0905; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229309/Gau-4214.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229309/" 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/ CONF34 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 3 5 5 5 6 7 7 8 8 9 10 10 11 12 12 13 16 18 19 20 20 21 22 22 22 25 25 28 28 2 3 4 5 23 6 17 21 18 12 18 10 16 20 11 14 25 13 15 16 17 19 28 21 29 29 23 24 26 26 27 29 30 1.4099 1.4148 1.398 1.4593 1.995 0.9767 1.7539 1.826 1.9025 2.0416 0.9662 1.7572 0.9867 0.9672 0.9839 0.9658 1.7581 0.9904 0.9569 1.7065 0.9834 0.9715 1.957 0.9794 1.9866 2.108 0.967 0.9657 1.8834 0.9755 0.9656 0.9704 0.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 1 6 6 17 5 12 8 8 11 7 7 13 8 8 13 6 6 7 18 9 9 5 5 23 23 24 3 11 11 26 22 19 19 29 20 21 1 1 1 1 1 1 3 5 5 5 5 5 5 6 7 10 10 10 12 12 12 16 16 16 18 18 18 19 20 20 21 21 22 22 22 23 25 25 25 26 28 28 28 29 29 3 4 5 4 5 5 23 6 17 21 17 21 21 18 18 11 14 14 13 15 15 13 17 17 7 19 19 28 21 29 20 29 24 26 26 22 26 27 27 25 29 30 30 28 28 107.9281 109.5784 108.1244 109.5318 110.9149 110.7019 114.3835 113.5685 128.7644 117.9383 102.6918 102.9868 85.5714 155.6342 159.0068 97.6392 98.6178 104.7827 102.1302 132.423 106.2566 100.1722 103.0948 92.38 95.6358 90.4703 105.1798 160.0622 102.858 101.8828 164.5183 105.7505 103.9034 97.5274 98.3605 164.849 103.0998 103.7492 102.7851 163.5891 96.0609 94.0774 103.8539 157.6532 132.1142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 10 10 12 5 10 10 12 5 8 11 13 17 8 11 13 17 16 25 16 16 16 25 16 16 1 5 4 9 1 5 4 9 -1 -1 -1 -1 -2 -2 -2 -2 167.8551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.9887 169.7086 167.039 174.4617 175.0983 188.3354 180.8352 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 4 5 2 2 2 3 3 3 4 4 4 1 1 17 21 1 1 6 6 21 21 1 1 6 6 17 17 5 5 18 18 12 12 11 11 14 14 8 8 14 14 7 7 15 15 6 7 18 18 9 9 9 5 24 26 23 24 11 27 19 19 30 30 1 1 1 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 18 18 19 19 20 20 20 21 22 22 22 22 25 25 28 28 28 28 3 3 3 5 5 5 5 5 5 5 5 5 23 6 6 6 16 16 16 16 16 16 21 21 21 21 21 21 18 18 12 12 18 18 16 16 16 16 25 25 25 25 16 16 16 16 19 19 28 28 21 21 29 29 23 23 26 26 26 26 29 29 29 29 23 23 23 6 17 21 6 17 21 6 17 21 22 18 18 18 8 13 8 13 8 13 20 29 20 29 20 29 7 19 13 15 6 19 13 17 13 17 26 27 26 27 8 17 8 17 28 28 29 30 5 29 28 28 3 3 25 25 22 22 20 21 20 21 -65.2242 175.5355 53.048 -152.0586 76.8157 -31.47 89.7883 -41.3373 -149.6231 -32.0172 -163.1429 88.5714 -2.935 142.6779 -74.3393 13.9822 -80.4818 179.9264 141.3299 41.7381 39.76 -59.8317 -151.1717 -81.9325 -25.2428 43.9963 76.7792 146.0184 41.7703 -63.5337 40.142 165.896 -9.945 82.0791 149.592 56.4491 44.1462 -48.9967 23.6295 -81.8015 122.5873 17.1563 -129.8721 -26.8246 85.7729 -171.1796 8.7019 -87.2668 55.3698 -49.0469 -26.5826 -100.6849 70.5424 0.0634 -53.9097 46.6815 -47.1322 58.1989 -66.9138 40.726 -33.0445 -51.8487 62.6849 43.8807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1078.0160389956 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= 1.37D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 25 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00194 0.00512 0.00582 0.00632 0.00743 0.00786 0.00919 0.01039 0.01157 0.01435 0.01777 0.01842 0.02173 0.02277 0.02456 0.02886 0.03035 0.03310 0.03859 0.04051 0.04388 0.04491 0.04701 0.04941 0.04987 0.05452 0.05548 0.05645 0.05915 0.06138 0.06391 0.06401 0.06755 0.06892 0.07204 0.07466 0.07594 0.07876 0.08049 0.08475 0.09140 0.09385 0.09687 0.09985 0.10443 0.10776 0.11886 0.12281 0.12595 0.12763 0.13851 0.15695 0.15977 0.17126 0.18689 0.18914 0.19788 0.20387 0.21583 0.22610 0.29696 0.36455 0.40866 0.44217 0.44876 0.46060 0.48258 0.48532 0.49476 0.49654 0.50855 0.51083 0.51964 0.52459 0.53106 0.53730 0.54133 0.54449 0.54738 0.55426 0.56256 0.66781 0.83990 -2.08858486e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.68955 2.68711 2.68111 2.74845 3.64043 1.84884 3.26213 3.39662 3.55685 3.73338 1.83467 3.39555 1.86439 1.83348 1.85837 1.83708 3.42698 1.87863 1.81521 3.26728 1.86422 1.84556 3.63992 1.85852 3.91347 3.98150 1.83747 1.83245 3.60225 1.84720 1.83543 1.83663 1.83520 1.89070 1.90154 1.88942 1.91706 1.93800 1.92620 1.92749 1.98006 2.31169 1.94374 1.83620 1.80135 1.47254 2.67773 2.79805 1.71621 1.71968 1.83414 1.85218 2.22594 1.86087 1.76030 1.79497 1.59721 1.66328 1.55824 1.84484 2.75922 1.78945 1.82657 2.92286 1.80993 1.82770 1.72160 1.76389 2.88176 1.82614 1.77250 1.78984 2.80928 1.71876 1.68538 1.81796 2.66058 2.23821 2.88322 2.91674 2.89230 2.94251 3.01530 3.04064 3.26947 3.16753 -1.25756 2.95050 0.81504 -2.61203 1.19886 -0.58876 1.59779 -0.87451 -2.66213 -0.53236 -3.00466 1.49091 0.48161 2.35551 -1.28038 0.24979 -1.23027 -2.97912 2.47888 0.73002 0.70915 -1.03971 -2.66182 -1.27449 -0.53152 0.85581 1.28948 2.67681 0.67547 -1.16940 0.52392 2.73517 -0.00806 1.57570 2.61960 1.01526 0.77517 -0.82917 0.32863 -1.50135 2.05168 0.22170 -2.23249 -0.44413 1.57782 -2.91701 0.09556 -1.56777 1.09637 -0.74382 -0.34749 -1.79165 1.10486 -0.13717 -1.36764 0.44615 -0.79145 1.07523 -1.16874 0.67569 -0.51096 -0.86717 1.21732 0.86111 -0.00003 -0.00005 0.00007 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00003 -0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00005 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00005 -0.00001 0.00001 0.00002 0.00004 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00000 -0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00030 -0.00015 -0.00010 -0.00015 0.00077 0.00002 0.00008 0.00023 -0.00018 0.00040 -0.00001 0.00042 -0.00003 -0.00000 0.00002 -0.00001 -0.00024 -0.00001 -0.00002 -0.00035 -0.00001 0.00002 -0.00017 -0.00003 0.00086 0.00031 -0.00004 -0.00001 -0.00077 0.00001 -0.00002 -0.00005 -0.00001 -0.00007 -0.00003 -0.00012 -0.00001 0.00016 0.00006 -0.00012 0.00006 0.00014 -0.00017 -0.00019 0.00012 0.00005 -0.00026 0.00021 -0.00019 -0.00067 -0.00002 -0.00008 0.00005 0.00013 -0.00046 0.00010 0.00036 0.00002 0.00010 0.00006 0.00011 0.00002 -0.00003 0.00006 -0.00007 -0.00004 0.00010 0.00013 -0.00021 0.00006 -0.00054 0.00000 0.00022 0.00005 -0.00017 -0.00010 -0.00012 0.00004 0.00012 0.00028 -0.00035 -0.00015 0.00040 0.00023 -0.00033 -0.00012 -0.00046 -0.00037 -0.00056 -0.00001 0.00006 0.00007 0.00006 0.00013 0.00014 -0.00008 -0.00002 -0.00000 0.00270 -0.00024 -0.00018 -0.00015 0.00014 0.00056 0.00005 0.00046 -0.00009 0.00033 -0.00109 0.00005 -0.00103 0.00010 -0.00123 -0.00009 0.00024 0.00017 0.00090 0.00106 -0.00088 -0.00076 0.00027 -0.00011 0.00040 0.00001 -0.00002 0.00007 -0.00070 -0.00061 -0.00022 -0.00008 -0.00021 -0.00007 -0.00019 -0.00024 0.00014 0.00026 0.00116 0.00008 -0.00057 -0.00040 -0.00229 -0.00212 -0.00070 -0.00068 0.00096 0.00039 0.00064 0.00041 0.00046 0.00023 -0.00017 -0.00006 0.00021 0.00002 0.00004 -0.00002 0.00012 -0.00011 0.00002 0.00027 -0.00001 -0.00018 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00006 -0.00001 -0.00004 0.00048 -0.00000 -0.00011 -0.00012 0.00003 0.00002 0.00041 0.00001 -0.00001 0.00002 0.00000 0.00006 -0.00004 0.00006 0.00001 -0.00000 -0.00009 0.00001 0.00003 -0.00009 0.00002 0.00009 0.00004 -0.00010 0.00004 -0.00008 0.00011 0.00017 0.00007 -0.00012 0.00010 -0.00003 0.00009 0.00003 -0.00009 -0.00001 -0.00005 0.00004 0.00004 -0.00000 0.00001 -0.00008 0.00003 0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00030 0.00004 0.00018 -0.00009 0.00003 -0.00001 0.00007 0.00007 0.00011 -0.00026 0.00025 0.00003 -0.00009 -0.00002 0.00008 0.00015 0.00003 0.00004 0.00014 0.00006 -0.00003 0.00015 -0.00005 -0.00015 0.00003 -0.00001 -0.00010 0.00008 -0.00018 -0.00009 -0.00009 -0.00016 0.00003 -0.00003 0.00001 -0.00005 -0.00002 -0.00008 -0.00015 0.00002 -0.00008 0.00009 -0.00001 0.00016 0.00020 0.00017 0.00033 0.00023 -0.00038 -0.00044 -0.00014 -0.00006 -0.00025 -0.00017 0.00002 -0.00007 0.00019 0.00010 -0.00013 -0.00011 -0.00016 -0.00013 0.00007 0.00010 -0.00015 -0.00013 0.00019 -0.00001 -0.00010 0.00008 -0.00005 -0.00007 -0.00016 -0.00015 0.00004 0.00038 0.00008 0.00000 0.00008 0.00001 0.00014 -0.00021 0.00011 -0.00013 0.00081 0.00000 0.00020 0.00012 -0.00016 0.00067 -0.00003 0.00024 -0.00005 -0.00000 0.00002 -0.00002 -0.00025 0.00001 -0.00001 -0.00041 -0.00002 -0.00002 0.00031 -0.00003 0.00075 0.00019 -0.00001 0.00000 -0.00036 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00007 -0.00006 0.00001 0.00016 -0.00003 -0.00011 0.00009 0.00005 -0.00014 -0.00011 0.00016 -0.00005 -0.00022 0.00013 -0.00008 -0.00050 0.00005 -0.00021 0.00016 0.00010 -0.00038 0.00012 0.00028 0.00000 0.00005 0.00010 0.00015 0.00002 -0.00002 -0.00002 -0.00004 -0.00003 0.00014 0.00010 -0.00024 0.00007 -0.00023 0.00004 0.00040 -0.00004 -0.00014 -0.00011 -0.00005 0.00011 0.00022 0.00003 -0.00009 -0.00011 0.00031 0.00021 -0.00024 0.00003 -0.00042 -0.00033 -0.00041 0.00005 0.00002 0.00022 0.00001 -0.00002 0.00018 -0.00009 -0.00011 0.00008 0.00252 -0.00033 -0.00027 -0.00031 0.00017 0.00053 0.00006 0.00041 -0.00011 0.00025 -0.00124 0.00007 -0.00111 0.00020 -0.00124 0.00007 0.00044 0.00034 0.00123 0.00129 -0.00126 -0.00120 0.00013 -0.00018 0.00015 -0.00016 0.00000 -0.00000 -0.00051 -0.00051 -0.00036 -0.00019 -0.00037 -0.00021 -0.00012 -0.00014 -0.00001 0.00013 0.00135 0.00007 -0.00067 -0.00033 -0.00234 -0.00219 -0.00086 -0.00083 0.00099 0.00077 0.00072 0.00041 0.00054 0.00023 2.68969 2.68690 2.68122 2.74832 3.64124 1.84884 3.26233 3.39675 3.55669 3.73405 1.83464 3.39579 1.86434 1.83348 1.85840 1.83705 3.42673 1.87864 1.81520 3.26688 1.86421 1.84554 3.64023 1.85849 3.91422 3.98169 1.83745 1.83245 3.60190 1.84721 1.83541 1.83660 1.83520 1.89069 1.90147 1.88936 1.91707 1.93816 1.92617 1.92738 1.98015 2.31174 1.94360 1.83610 1.80151 1.47249 2.67751 2.79818 1.71613 1.71918 1.83419 1.85197 2.22610 1.86096 1.75992 1.79509 1.59748 1.66328 1.55828 1.84495 2.75937 1.78947 1.82655 2.92284 1.80989 1.82767 1.72175 1.76399 2.88152 1.82621 1.77227 1.78988 2.80968 1.71872 1.68524 1.81785 2.66053 2.23833 2.88344 2.91676 2.89221 2.94240 3.01561 3.04085 3.26922 3.16756 -1.25798 2.95017 0.81463 -2.61198 1.19888 -0.58855 1.59780 -0.87452 -2.66195 -0.53245 -3.00477 1.49099 0.48413 2.35518 -1.28065 0.24948 -1.23010 -2.97859 2.47893 0.73044 0.70904 -1.03946 -2.66306 -1.27442 -0.53263 0.85601 1.28824 2.67688 0.67591 -1.16906 0.52515 2.73646 -0.00932 1.57451 2.61974 1.01508 0.77532 -0.82933 0.32863 -1.50135 2.05117 0.22119 -2.23284 -0.44432 1.57745 -2.91722 0.09544 -1.56791 1.09636 -0.74369 -0.34614 -1.79158 1.10419 -0.13750 -1.36998 0.44396 -0.79231 1.07440 -1.16775 0.67647 -0.51024 -0.86676 1.21786 0.86134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000015 0.001535 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.966542e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 5 5 5 6 7 7 8 8 9 10 10 11 12 12 13 16 18 19 20 20 21 22 22 22 25 25 28 28 2 3 4 5 23 6 17 21 18 12 18 10 16 20 11 14 25 13 15 16 17 19 28 21 29 29 23 24 26 26 27 29 30 1.4232 1.422 1.4188 1.4544 1.9264 0.9784 1.7262 1.7974 1.8822 1.9756 0.9709 1.7968 0.9866 0.9702 0.9834 0.9721 1.8135 0.9941 0.9606 1.729 0.9865 0.9766 1.9262 0.9835 2.0709 2.1069 0.9723 0.9697 1.9062 0.9775 0.9713 0.9719 0.9711 -DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 1 6 6 17 5 12 8 8 11 7 7 13 8 8 13 6 6 7 18 9 9 5 5 23 23 24 3 11 11 26 22 19 19 29 20 21 1 1 1 1 1 1 3 5 5 5 5 5 5 6 7 10 10 10 12 12 12 16 16 16 18 18 18 19 20 20 21 21 22 22 22 23 25 25 25 26 28 28 28 29 29 3 4 5 4 5 5 23 6 17 21 17 21 21 18 18 11 14 14 13 15 15 13 17 17 7 19 19 28 21 29 20 29 24 26 26 22 26 27 27 25 29 30 30 28 28 108.3291 108.9505 108.2561 109.8395 111.0395 110.3631 110.4368 113.4491 132.45 111.3684 105.2068 103.2098 84.3704 153.4225 160.3167 98.3315 98.5302 105.0886 106.1218 127.5372 106.6198 100.8575 102.844 91.5133 95.2989 89.2803 105.7018 158.0917 102.528 104.655 167.4675 103.7015 104.7194 98.6405 101.0635 165.1126 104.6303 101.5569 102.5505 160.9597 98.4774 96.5654 104.1615 152.44 128.2402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 10 10 12 5 10 10 12 8 11 13 17 8 11 13 16 25 16 16 16 25 16 1 5 4 9 1 5 4 -1 -1 -1 -1 -2 -2 -2 165.1961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.1166 165.7167 168.5936 172.764 174.2158 187.3266 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 4 5 2 2 2 3 3 3 4 4 4 1 1 17 21 1 1 6 6 21 21 1 1 6 6 17 17 5 5 18 18 12 12 11 11 14 14 8 8 14 14 7 7 15 15 6 7 18 18 9 9 9 5 24 26 23 24 11 27 19 19 30 1 1 1 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 18 18 19 19 20 20 20 21 22 22 22 22 25 25 28 28 28 3 3 3 5 5 5 5 5 5 5 5 5 23 6 6 6 16 16 16 16 16 16 21 21 21 21 21 21 18 18 12 12 18 18 16 16 16 16 25 25 25 25 16 16 16 16 19 19 28 28 21 21 29 29 23 23 26 26 26 26 29 29 29 23 23 23 6 17 21 6 17 21 6 17 21 22 18 18 18 8 13 8 13 8 13 20 29 20 29 20 29 7 19 13 15 6 19 13 17 13 17 26 27 26 27 8 17 8 17 28 28 29 30 5 29 28 28 3 3 25 25 22 22 20 21 20 -72.0529 169.0512 46.6984 -149.6582 68.6897 -33.7337 91.5466 -50.1056 -152.5289 -30.502 -172.1541 85.4226 27.5943 134.9606 -73.3603 14.312 -70.4891 -170.691 142.0292 41.8273 40.6311 -59.5708 -152.5108 -73.0228 -30.4538 49.0342 73.8817 153.3698 38.7013 -67.0015 30.0185 156.7137 -0.4619 90.2812 150.0922 58.17 44.4141 -47.5081 18.8288 -86.0209 117.5525 12.7027 -127.912 -25.4466 90.4024 -167.1322 5.4754 -89.8267 62.8173 -42.6178 -19.91 -102.6537 63.304 -7.8594 -78.3599 25.5625 -45.3466 61.6061 -66.9641 38.7142 -29.2756 -49.6852 69.7474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0352475467 0 0 0 0 0 0 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:-.9317,-1.2548,.8043;-1.6373,-1.3988,-.4079;-1.8293,-.7477,1.7732;-.4523,-2.5012,1.2182;.1716,-.3264,.5797;.936,-.4785,1.1684;3.0356,.2325,1.1539;.0204,2.4237,-.7179;2.1918,.4549,-1.5039;-.3831,2.1133,-2.3997;-1.278,1.7324,-2.2514;2.8775,1.8462,-.0867;1.9563,2.1602,.0966;.1887,1.3491,-2.5471;3.4121,2.6326,-.1943;.2686,2.3711,.2356;.1265,1.4222,.4508;2.7807,-.5719,1.6244;2.9104,-1.2922,.9856;1.5538,-.1941,-1.8312;.9329,-.2876,-1.0796;-2.6598,1.9672,1.0124;-2.4956,1.0942,1.3945;-1.7793,2.3563,.9357;-2.7518,.9902,-1.6447;-2.8733,1.4176,-.7763;-2.477,.0959,-1.4062;2.5383,-2.5603,-.4578;2.2978,-1.8935,-1.1206;1.6923,-2.8357,-.0905; 0.000000 1.409928 0.000000 1.414837 2.284243 0.000000 1.398048 2.294229 2.297590 0.000000 1.459311 2.323274 2.367585 2.350864 0.000000 2.055088 3.154916 2.843415 2.453772 0.976716 0.000000 4.251274 5.190004 5.001117 4.431989 2.973933 2.216754 0.000000 4.093290 4.178028 4.436758 5.312850 3.044625 3.580402 4.170805 0.000000 4.243409 4.393122 5.324884 4.810323 3.005478 3.096679 2.797344 3.034540 0.000000 4.680911 4.227973 5.262148 5.864111 3.890653 4.603194 5.277581 1.757202 3.191059 0.000000 4.287197 3.651287 4.759366 5.535563 3.788796 4.635158 5.696673 2.124952 3.772270 0.983874 0.000000 4.992030 5.569336 5.686988 5.629435 3.533627 3.278620 2.041558 2.982426 2.101079 4.006678 4.686951 0.000000 4.528089 5.082842 5.059400 5.365441 3.098678 3.025351 2.449206 2.116677 2.350552 3.421516 4.019548 0.990396 0.000000 4.389437 3.932132 5.209013 5.423345 3.547476 4.207564 4.800881 2.128192 2.428989 0.965832 1.544591 3.678414 3.282013 0.000000 5.914195 6.464904 6.539863 6.579101 4.455982 4.203240 2.778407 3.438228 2.818994 4.420155 5.199972 0.956939 1.557961 4.192124 0.000000 3.861545 4.273063 4.061080 5.022407 2.721119 3.071806 3.615625 0.986686 3.224313 2.726958 2.997514 2.680648 1.706473 2.965574 3.183539 0.000000 2.900138 3.436014 3.206534 4.039362 1.753892 2.186973 3.220607 1.542814 3.003659 2.977108 3.061151 2.834994 2.004615 2.999497 3.560475 0.983391 0.000000 3.862710 4.932817 4.615714 3.786737 2.821148 1.902502 0.966160 4.698807 3.344762 5.780462 6.066649 2.963868 3.237005 5.273515 3.738313 4.111021 3.521126 0.000000 3.846490 4.757579 4.835413 3.580958 2.932286 2.143285 1.539102 5.006138 3.125104 5.822805 6.096593 3.316718 3.690502 5.183009 4.128903 4.578352 3.924778 0.971501 0.000000 3.774669 3.695983 4.974254 4.318060 2.782162 3.075750 3.359834 3.231612 0.967170 3.065762 3.450623 2.993120 3.069422 2.181092 3.758113 3.536060 3.139621 3.686386 3.313690 0.000000 2.821509 2.879583 3.997460 3.478264 1.826024 2.256089 3.111290 2.883506 1.521890 3.039609 3.215831 3.053011 2.902194 2.320807 3.931686 3.039729 2.432262 3.287364 3.030597 0.979365 0.000000 3.662157 3.793786 2.939254 4.988195 3.669459 4.351532 5.955374 3.222787 5.670696 4.104597 3.552018 5.646689 4.710043 4.600738 6.226365 3.056527 2.894108 6.034940 6.453802 5.523754 4.729530 0.000000 2.883099 3.193777 1.994980 4.139210 3.129873 3.781607 5.603066 3.544078 5.548055 4.460672 3.896416 5.624088 4.758202 4.775672 6.308133 3.258004 2.805959 5.537868 5.923419 5.335016 4.448063 0.967001 0.000000 3.711556 3.990706 3.215347 5.043360 3.336064 3.932279 5.266917 2.444966 5.033451 3.623977 3.285965 4.794916 3.833650 4.125200 5.320138 2.164286 2.177021 5.462735 5.941929 5.026830 4.290361 0.965725 1.522005 0.000000 3.788219 2.911936 3.943789 5.066932 3.902299 4.865252 6.472997 3.255637 4.974451 2.728015 1.758065 5.903362 5.154337 3.096730 6.541815 3.816464 3.586404 6.613294 6.647411 4.469362 3.940711 2.832564 3.051764 3.077372 0.000000 3.661889 3.097604 3.503980 5.019497 3.761819 4.678377 6.328015 3.064190 5.206774 3.052960 2.195392 5.807834 4.963664 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1.532829 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:.1988,-1.7308,-.1089;.9089,-1.5868,1.1161;1.1016,-2.2161,-1.0946;-.8566,-2.6607,.0768;-.3329,-.4298,-.4831;-1.1688,-.4817,-.9889;-2.7797,.9903,-1.2356;1.0954,2.2439,-.3307;-1.5881,1.8263,1.0605;1.5029,2.3794,1.414;2.1499,1.6407,1.467;-1.8519,2.6786,-.7977;-.9013,2.5464,-1.0569;.6782,2.0205,1.783;-2.0912,3.5667,-1.0744;.7171,1.9538,-1.1945;.4231,1.0312,-1.0064;-2.9328,.043,-1.3835;-3.2193,-.3161,-.5217;-1.1775,1.151,1.6233;-.788,.5327,.965;2.9234,-.0557,-1.6341;2.3424,-.8349,-1.6085;2.3245,.6935,-1.7767;3.1291,.1379,1.2;3.2707,.1039,.2334;2.4636,-.5555,1.3404;-3.0589,-1.1084,1.2266;-2.5437,-.405,1.656;-2.3955,-1.7756,.9857; 0.5251127 0.4454977 0.3389784 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= 400 400 400 400 400 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= 1.46D-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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 -8.23509820e-01 1.54326695e+00 -2.56917923e-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 0.003413239 0.002403974 0.000684424 -0.004418532 0.001441248 -0.009613830 -0.005054030 0.005294115 0.004971203 0.004859668 -0.007589120 0.001654840 0.002673400 0.003513328 -0.001916832 -0.001074132 -0.001170301 0.000913275 0.001514397 0.003539540 -0.001967970 -0.000192992 0.000948255 -0.000268259 0.002227160 0.002470183 0.001443981 0.000535012 0.002832991 0.000069347 -0.001820694 -0.000643590 -0.000976138 0.000563867 -0.006048707 -0.000038647 -0.002597934 0.002322541 0.000360965 0.002613196 -0.003335526 -0.001357001 0.002398322 0.002751824 -0.000281744 -0.000940984 0.001695283 0.000862753 -0.000835330 -0.003149121 0.000856340 -0.001784391 0.000163561 0.002514616 0.001223769 -0.002759039 -0.001805452 -0.000144071 -0.000541219 -0.003208774 -0.002455266 -0.000643353 0.003915072 -0.002663292 0.001247071 -0.002706357 0.000921822 -0.005192823 0.002944939 0.004305814 0.002311705 0.000468505 -0.000354989 0.002376818 -0.002669410 -0.001781790 0.001139133 0.002591775 0.001067025 -0.005733142 0.001846142 0.003716791 -0.000333191 0.002222594 -0.001337359 0.002471931 -0.003374592 -0.004577697 -0.001784368 0.001864235 0.009613830 0.002834081 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49986670699 -1012.49986741208 -0.000000705084 -1012.49986739032 0.000000021759 -1012.49986744214 -0.000000051825 -1012.49986744234 -0.000000000192 -1012.49986744237 -0.000000000039 -1012.49986744 6 1.009384553752e+03 -4.599350563835e+03 1.486450711464e+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) PT20368.900S Tue Aug 1 18:35:03 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 1.132936 -0.470535 -0.429499 -0.436151 -1.151610 0.430302 0.351112 0.413243 0.325768 -0.721539 0.408070 -0.742768 0.384614 0.306362 0.297561 -0.771629 0.349365 -0.682277 0.349923 -0.673910 0.370517 -0.644374 0.292962 0.318884 -0.686190 0.376810 0.291873 -0.593586 0.338645 0.265123 -1.00000 -24.51941 -24.51928 -24.51743 -19.04475 -19.01685 -19.01377 -19.01340 -19.01197 -19.00757 -19.00326 -19.00195 -19.00083 -6.73252 -1.07252 -1.03062 -1.02859 -0.93510 -0.91395 -0.90883 -0.90277 -0.89995 -0.89579 -0.89376 -0.88332 -0.87844 -0.46018 -0.45470 -0.42832 -0.42656 -0.42280 -0.42134 -0.41663 -0.41379 -0.41111 -0.39780 -0.37662 -0.37171 -0.33876 -0.32080 -0.30475 -0.30225 -0.29656 -0.29212 -0.29021 -0.28539 -0.28084 -0.27840 -0.27316 -0.26232 -0.25680 -0.24493 -0.24121 -0.23451 -0.22109 -0.21848 -0.21168 -0.20720 -0.20369 -0.20204 -0.20020 -0.19289 0.09423 0.12223 0.13078 0.14003 0.14939 0.17633 0.17892 0.19243 0.19671 0.20412 0.22008 0.23176 0.23578 0.23945 0.24151 0.24531 0.25340 0.25825 0.27139 0.27867 0.28363 0.28405 0.28829 0.29230 0.29716 0.30563 0.30887 0.31152 0.31244 0.32075 0.32472 0.32861 0.33189 0.33864 0.34345 0.34961 0.35292 0.35818 0.35969 0.36330 0.36752 0.37276 0.37590 0.38246 0.38843 0.39404 0.40147 0.41126 0.41703 0.42331 0.42819 0.43374 0.44426 0.45004 0.45527 0.46790 0.47756 0.48703 0.49247 0.51872 0.52356 0.53675 0.54587 0.55669 0.57635 0.58001 0.58850 0.59143 0.60721 0.61555 0.62066 0.63360 0.63509 0.63952 0.64818 0.65839 0.66585 0.66939 0.68160 0.68243 0.69376 0.69610 0.71355 0.72268 0.72945 0.74546 0.76265 0.76632 0.77070 0.78456 0.81363 0.83078 0.86966 0.91104 1.03587 1.05553 1.06418 1.06626 1.08520 1.09259 1.09665 1.10542 1.11065 1.11884 1.12552 1.12633 1.13914 1.14764 1.15331 1.15662 1.16817 1.17623 1.18141 1.18473 1.20624 1.21811 1.22072 1.23637 1.24875 1.27010 1.30147 1.31906 1.33273 1.34868 1.36131 1.37381 1.39436 1.41184 1.41501 1.42061 1.42875 1.43897 1.44995 1.45222 1.47444 1.48281 1.48748 1.49738 1.50147 1.50702 1.52195 1.52777 1.53687 1.53920 1.55633 1.55927 1.56888 1.57457 1.58505 1.58756 1.59103 1.60214 1.61681 1.62605 1.63740 1.64030 1.64827 1.66881 1.68208 1.69231 1.70579 1.73029 1.73631 1.75740 1.79046 1.79623 1.80437 1.82218 1.82494 1.84896 1.85550 1.87723 1.87997 1.89550 1.92698 1.95646 1.97414 2.01763 2.12370 2.13321 2.20126 2.22157 2.25093 2.25169 2.26133 2.27551 2.30809 2.32900 2.34081 2.34631 2.36043 2.38893 2.40455 2.42284 2.43466 2.46422 2.47608 2.51339 2.53103 2.55798 2.59906 2.63924 2.71146 2.72631 2.74177 2.75688 2.77373 2.80698 2.81234 2.83646 2.86531 2.87838 2.88576 2.89199 2.91919 2.93603 2.96331 3.03592 3.16005 3.17953 3.20430 3.21059 3.22036 3.22075 3.23245 3.23884 3.24846 3.25229 3.26288 3.27168 3.27721 3.28532 3.28780 3.30374 3.31995 3.33012 3.34957 3.40299 3.44208 3.44836 3.45283 3.45642 3.48351 3.50018 3.52136 3.67621 3.78977 3.80097 3.82904 3.84226 3.84774 3.88048 3.88481 3.90658 3.91137 3.93317 3.94067 3.95502 3.97473 3.98071 4.00588 4.01267 4.01733 4.02178 4.03137 4.04244 4.04687 4.05722 4.06900 4.08535 4.09984 4.10561 4.21891 4.35333 4.36225 4.51592 4.77628 4.78172 5.08677 5.14594 5.15162 5.16077 5.17355 5.17982 5.21988 5.26335 5.29180 5.44939 5.48893 5.50253 5.50428 5.52682 5.53352 5.56751 5.57845 5.61033 5.72057 5.74789 5.75459 5.76343 5.78589 5.79987 5.80762 5.82487 5.84076 6.45591 6.46057 6.51685 6.54215 6.56916 6.57729 6.61534 6.74991 6.77883 14.69601 49.99187 50.01125 50.02181 50.02688 50.03378 50.03836 50.05407 50.08261 50.12246 66.96598 66.97804 66.99404 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 1.077301 -0.446348 -0.402885 -0.435612 -1.114160 0.424290 0.362282 0.390645 0.326708 -0.715524 0.389433 -0.739525 0.373051 0.320155 0.302603 -0.734641 0.345752 -0.696645 0.358572 -0.682899 0.365454 -0.644443 0.290400 0.310628 -0.667263 0.367079 0.280548 -0.595666 0.317836 0.272873 -1.00000 -9.29780982e-01 1.45790173e+00 -3.35957120e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3633 3.7056 -0.8539 4.4773 -122.7998 -99.5959 -101.7211 -11.4550 -0.5968 -5.9678 -14.7609 8.4430 6.3179 -11.4550 -0.5968 -5.9678 -10.8095 32.2871 1.4663 -32.3497 16.3088 -2.1334 -4.2839 -7.2706 -20.0835 -6.6860 -2516.2809 -1477.7994 -819.5155 -100.0939 -5.1461 -147.0081 -96.8674 5.2951 -16.5583 -569.8431 -615.0913 -404.0879 -12.3731 15.9103 -33.1681 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4998674 9.81E-9 2.558E-5 -1.2738088,0.7389273,0.5348815,11.8984049,-3.393647,5.3896891 C01 [X(B1F3H17O9)] 1.4702036 0.961901 -0.1268274 -0.000084232 0.000111253 -0.000004625 0.000021645 -0.000014934 0.000029268 0.000030554 -0.000035249 -0.000042163 0.000034904 -0.000060333 0.000015942 0.000022540 -0.000036176 0.000018231 -0.000014549 0.000016196 0.000021032 -0.000010927 0.000007481 0.000053618 0.000018601 0.000002548 0.000019027 0.000003608 -0.000003061 0.000001154 -0.000008538 -0.000014596 -0.000011240 -0.000008021 0.000002223 -0.000003273 0.000019984 0.000014382 -0.000018986 -0.000021615 -0.000006943 -0.000001021 0.000004026 0.000014923 0.000002358 -0.000004787 0.000001708 -0.000010510 -0.000000132 -0.000011753 -0.000026729 -0.000003696 0.000010652 -0.000008553 0.000007565 -0.000023882 -0.000056811 -0.000009247 0.000028858 0.000026724 0.000004107 0.000018891 0.000007713 0.000003371 -0.000022279 -0.000017586 -0.000029587 0.000000122 -0.000032302 0.000025165 0.000030699 0.000031594 0.000005350 0.000004814 0.000002893 0.000001590 0.000014412 -0.000012360 0.000009097 -0.000034796 0.000002561 -0.000009324 0.000015410 -0.000005597 0.000027462 -0.000036823 -0.000012321 -0.000036704 0.000002260 0.000038974 0.000001790 0.000003993 -0.000007013 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:-.8598,-1.2361,.6977;-1.4945,-1.3293,-.5728;-1.8402,-.8742,1.6619;-.3025,-2.4983,1.0279;.1853,-.2282,.612;.9424,-.4009,1.2071;3.032,.2636,1.0858;.0096,2.4799,-.7471;2.2066,.4985,-1.4939;-.3767,2.0481,-2.448;-1.276,1.6786,-2.3005;2.883,1.8456,-.0881;1.9769,2.2227,.0705;.204,1.2734,-2.5355;3.4853,2.5919,-.1439;.2669,2.4397,.2045;.1371,1.4874,.4267;2.7784,-.5164,1.6052;2.8504,-1.2753,.9947;1.5265,-.12,-1.8043;.9414,-.2057,-1.0185;-2.5592,1.8497,1.0784;-2.3617,.9661,1.433;-1.6953,2.2834,1.0022;-2.7844,.9437,-1.6124;-2.886,1.3639,-.7357;-2.479,.0504,-1.3842;2.2976,-2.5702,-.3197;2.1085,-1.9595,-1.0517;1.426,-2.7553,.0665; Gaussian 16 GINC-CIBELES2-178 LAMSABHI Optimization acidity/ CONF34 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:-.8598,-1.2361,.6977;-1.4945,-1.3293,-.5728;-1.8402,-.8742,1.6619;-.3025,-2.4983,1.0279;.1853,-.2282,.612;.9424,-.4009,1.2071;3.032,.2636,1.0858;.0096,2.4799,-.7471;2.2066,.4985,-1.4939;-.3767,2.0481,-2.448;-1.276,1.6786,-2.3005;2.883,1.8456,-.0881;1.9769,2.2227,.0705;.204,1.2734,-2.5355;3.4853,2.5919,-.1439;.2669,2.4397,.2045;.1371,1.4874,.4267;2.7784,-.5164,1.6052;2.8504,-1.2753,.9947;1.5265,-.12,-1.8043;.9414,-.2057,-1.0185;-2.5592,1.8497,1.0784;-2.3617,.9661,1.433;-1.6953,2.2834,1.0022;-2.7844,.9437,-1.6124;-2.886,1.3639,-.7357;-2.479,.0504,-1.3842;2.2976,-2.5702,-.3197;2.1085,-1.9595,-1.0517;1.426,-2.7553,.0665; Optimization acidity/ CONF34 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/CONF34/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 3 5 5 5 6 7 7 8 8 9 10 10 11 12 12 13 16 18 19 20 20 21 22 22 22 25 25 28 28 2 3 4 5 23 6 17 21 18 12 18 10 16 20 11 14 25 13 15 16 17 19 28 21 29 29 23 24 26 26 27 29 30 1.4232 1.422 1.4188 1.4544 1.9264 0.9784 1.7262 1.7974 1.8822 1.9756 0.9709 1.7968 0.9866 0.9702 0.9834 0.9721 1.8135 0.9941 0.9606 1.729 0.9865 0.9766 1.9262 0.9835 2.0709 2.1069 0.9723 0.9697 1.9062 0.9775 0.9713 0.9719 0.9711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 1 6 6 17 5 12 8 8 11 7 7 13 8 8 13 6 6 7 18 9 9 5 5 23 23 24 3 11 11 26 22 19 19 29 20 21 1 1 1 1 1 1 3 5 5 5 5 5 5 6 7 10 10 10 12 12 12 16 16 16 18 18 18 19 20 20 21 21 22 22 22 23 25 25 25 26 28 28 28 29 29 3 4 5 4 5 5 23 6 17 21 17 21 21 18 18 11 14 14 13 15 15 13 17 17 7 19 19 28 21 29 20 29 24 26 26 22 26 27 27 25 29 30 30 28 28 108.3291 108.9505 108.2561 109.8395 111.0395 110.3631 110.4368 113.4491 132.45 111.3684 105.2068 103.2098 84.3704 153.4225 160.3167 98.3315 98.5302 105.0886 106.1218 127.5372 106.6198 100.8575 102.844 91.5133 95.2989 89.2803 105.7018 158.0917 102.528 104.655 167.4675 103.7015 104.7194 98.6405 101.0635 165.1126 104.6303 101.5569 102.5505 160.9597 98.4774 96.5654 104.1615 152.44 128.2402 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 10 10 12 5 10 10 12 5 8 11 13 17 8 11 13 17 16 25 16 16 16 25 16 16 1 5 4 9 1 5 4 9 -1 -1 -1 -1 -2 -2 -2 -2 165.1961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.1166 165.7167 168.5936 172.764 174.2158 187.3266 181.4861 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 4 5 2 2 2 3 3 3 4 4 4 1 1 17 21 1 1 6 6 21 21 1 1 6 6 17 17 5 5 18 18 12 12 11 11 14 14 8 8 14 14 7 7 15 15 6 7 18 18 9 9 9 5 24 26 23 24 11 27 19 19 30 30 1 1 1 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 18 18 19 19 20 20 20 21 22 22 22 22 25 25 28 28 28 28 3 3 3 5 5 5 5 5 5 5 5 5 23 6 6 6 16 16 16 16 16 16 21 21 21 21 21 21 18 18 12 12 18 18 16 16 16 16 25 25 25 25 16 16 16 16 19 19 28 28 21 21 29 29 23 23 26 26 26 26 29 29 29 29 23 23 23 6 17 21 6 17 21 6 17 21 22 18 18 18 8 13 8 13 8 13 20 29 20 29 20 29 7 19 13 15 6 19 13 17 13 17 26 27 26 27 8 17 8 17 28 28 29 30 5 29 28 28 3 3 25 25 22 22 20 21 20 21 -72.0529 169.0512 46.6984 -149.6582 68.6897 -33.7337 91.5466 -50.1056 -152.5289 -30.502 -172.1541 85.4226 27.5943 134.9606 -73.3603 14.312 -70.4891 -170.691 142.0292 41.8273 40.6311 -59.5708 -152.5108 -73.0228 -30.4538 49.0342 73.8817 153.3698 38.7013 -67.0015 30.0185 156.7137 -0.4619 90.2812 150.0922 58.17 44.4141 -47.5081 18.8288 -86.0209 117.5525 12.7027 -127.912 -25.4466 90.4024 -167.1322 5.4754 -89.8267 62.8173 -42.6178 -19.91 -102.6537 63.304 -7.8594 -78.3599 25.5625 -45.3466 61.6061 -66.9641 38.7142 -29.2756 -49.6852 69.7474 49.3378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00037 0.00048 0.00077 0.00110 0.00133 0.00149 0.00183 0.00267 0.00323 0.00357 0.00484 0.00524 0.00572 0.00618 0.00687 0.00737 0.00807 0.00838 0.00917 0.00974 0.01064 0.01168 0.01251 0.01299 0.01457 0.01482 0.01565 0.01730 0.01810 0.01880 0.01980 0.01986 0.02048 0.02219 0.02257 0.02394 0.02536 0.02703 0.02999 0.03155 0.03379 0.03621 0.03844 0.04401 0.04901 0.05889 0.06243 0.06790 0.07198 0.07374 0.07866 0.08273 0.08587 0.10642 0.11006 0.11620 0.12452 0.15015 0.16240 0.17477 0.20882 0.24834 0.28970 0.30270 0.36103 0.38332 0.40486 0.42651 0.43907 0.44724 0.45637 0.46324 0.46935 0.48154 0.48545 0.49201 0.49676 0.49803 0.49910 0.50073 0.50268 0.54483 0.55804 Angle between quadratic step and forces= 79.93 degrees. 1 2 3 0.00120417 0.00000633 0.00000000 0.00001569 0.00000169 0.00000169 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.68955 2.68711 2.68111 2.74845 3.64043 1.84884 3.26213 3.39662 3.55685 3.73338 1.83467 3.39555 1.86439 1.83348 1.85837 1.83708 3.42698 1.87863 1.81521 3.26728 1.86422 1.84556 3.63992 1.85852 3.91347 3.98150 1.83747 1.83245 3.60225 1.84720 1.83543 1.83663 1.83520 1.89070 1.90154 1.88942 1.91706 1.93800 1.92620 1.92749 1.98006 2.31169 1.94374 1.83620 1.80135 1.47254 2.67773 2.79805 1.71621 1.71968 1.83414 1.85218 2.22594 1.86087 1.76030 1.79497 1.59721 1.66328 1.55824 1.84484 2.75922 1.78945 1.82657 2.92286 1.80993 1.82770 1.72160 1.76389 2.88176 1.82614 1.77250 1.78984 2.80928 1.71876 1.68538 1.81796 2.66058 2.23821 2.88322 2.91674 2.89230 2.94251 3.01530 3.04064 3.26947 3.16753 -1.25756 2.95050 0.81504 -2.61203 1.19886 -0.58876 1.59779 -0.87451 -2.66213 -0.53236 -3.00466 1.49091 0.48161 2.35551 -1.28038 0.24979 -1.23027 -2.97912 2.47888 0.73002 0.70915 -1.03971 -2.66182 -1.27449 -0.53152 0.85581 1.28948 2.67681 0.67547 -1.16940 0.52392 2.73517 -0.00806 1.57570 2.61960 1.01526 0.77517 -0.82917 0.32863 -1.50135 2.05168 0.22170 -2.23249 -0.44413 1.57782 -2.91701 0.09556 -1.56777 1.09637 -0.74382 -0.34749 -1.79165 1.10486 -0.13717 -1.36764 0.44615 -0.79145 1.07523 -1.16874 0.67569 -0.51096 -0.86717 1.21732 0.86111 -0.00003 -0.00005 0.00007 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00003 -0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00005 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00005 -0.00001 0.00001 0.00002 0.00004 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00000 -0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00035 0.00048 -0.00006 0.00257 -0.00006 0.00005 0.00169 0.00019 0.00270 -0.00010 -0.00006 -0.00005 0.00004 0.00002 -0.00002 -0.00029 0.00006 -0.00000 -0.00064 0.00000 -0.00008 0.00104 -0.00013 0.00095 -0.00093 -0.00004 0.00003 -0.00093 0.00002 -0.00005 -0.00003 0.00002 0.00017 -0.00015 0.00002 -0.00006 0.00019 -0.00018 -0.00027 0.00015 0.00050 -0.00123 0.00024 0.00089 -0.00083 -0.00078 -0.00099 -0.00010 -0.00083 0.00002 -0.00098 0.00276 -0.00005 -0.00003 0.00021 0.00039 0.00102 0.00018 0.00026 0.00052 0.00001 -0.00048 -0.00107 -0.00058 -0.00010 0.00075 0.00029 -0.00233 0.00017 0.00039 -0.00009 0.00178 -0.00082 -0.00032 -0.00029 0.00118 0.00172 0.00001 -0.00014 0.00052 0.00057 0.00020 0.00032 -0.00004 0.00081 -0.00272 -0.00261 -0.00248 0.00064 -0.00115 0.00104 0.00031 -0.00148 0.00071 0.00037 -0.00142 0.00077 0.01275 -0.00162 -0.00019 -0.00078 0.00195 0.00198 0.00057 0.00059 -0.00024 -0.00022 -0.00267 -0.00005 -0.00259 0.00003 -0.00255 0.00006 0.00221 0.00192 0.00714 0.00849 -0.00746 -0.00696 -0.00037 -0.00081 -0.00026 -0.00070 -0.00072 -0.00075 -0.00159 -0.00163 -0.00166 -0.00137 -0.00454 -0.00425 -0.00300 -0.00412 0.00199 0.00248 0.00341 0.00068 -0.00383 -0.00038 -0.01139 -0.01088 -0.00436 -0.00421 0.00434 0.00478 0.00323 0.00090 0.00262 0.00029 -0.00012 -0.00035 0.00048 -0.00006 0.00257 -0.00006 0.00005 0.00169 0.00019 0.00270 -0.00010 -0.00006 -0.00005 0.00004 0.00002 -0.00002 -0.00029 0.00007 -0.00000 -0.00064 0.00000 -0.00008 0.00104 -0.00013 0.00095 -0.00093 -0.00004 0.00003 -0.00093 0.00002 -0.00005 -0.00003 0.00002 0.00017 -0.00015 0.00002 -0.00005 0.00019 -0.00018 -0.00028 0.00015 0.00050 -0.00123 0.00024 0.00089 -0.00083 -0.00078 -0.00100 -0.00010 -0.00083 0.00002 -0.00098 0.00276 -0.00005 -0.00003 0.00021 0.00039 0.00102 0.00018 0.00026 0.00052 0.00001 -0.00048 -0.00107 -0.00057 -0.00010 0.00074 0.00029 -0.00233 0.00017 0.00039 -0.00009 0.00178 -0.00082 -0.00032 -0.00029 0.00118 0.00172 0.00001 -0.00014 0.00052 0.00056 0.00020 0.00032 -0.00003 0.00081 -0.00272 -0.00261 -0.00248 0.00064 -0.00115 0.00104 0.00031 -0.00148 0.00071 0.00037 -0.00142 0.00077 0.01274 -0.00162 -0.00019 -0.00078 0.00196 0.00198 0.00057 0.00059 -0.00024 -0.00022 -0.00267 -0.00005 -0.00259 0.00003 -0.00256 0.00006 0.00221 0.00192 0.00714 0.00849 -0.00746 -0.00696 -0.00037 -0.00081 -0.00026 -0.00070 -0.00071 -0.00075 -0.00159 -0.00162 -0.00166 -0.00137 -0.00454 -0.00425 -0.00300 -0.00411 0.00199 0.00248 0.00341 0.00068 -0.00383 -0.00038 -0.01139 -0.01088 -0.00435 -0.00421 0.00435 0.00478 0.00323 0.00090 0.00262 0.00029 2.68943 2.68676 2.68159 2.74840 3.64300 1.84878 3.26218 3.39831 3.55704 3.73608 1.83457 3.39549 1.86434 1.83352 1.85839 1.83706 3.42669 1.87869 1.81521 3.26664 1.86423 1.84548 3.64096 1.85839 3.91442 3.98056 1.83743 1.83248 3.60132 1.84722 1.83538 1.83660 1.83522 1.89087 1.90140 1.88944 1.91701 1.93820 1.92602 1.92720 1.98021 2.31218 1.94252 1.83645 1.80224 1.47171 2.67695 2.79706 1.71611 1.71884 1.83416 1.85120 2.22870 1.86082 1.76026 1.79517 1.59760 1.66430 1.55842 1.84510 2.75974 1.78946 1.82609 2.92179 1.80936 1.82760 1.72235 1.76418 2.87942 1.82631 1.77289 1.78976 2.81105 1.71794 1.68507 1.81767 2.66176 2.23993 2.88323 2.91659 2.89282 2.94308 3.01550 3.04096 3.26943 3.16834 -1.26028 2.94789 0.81256 -2.61139 1.19771 -0.58772 1.59810 -0.87598 -2.66142 -0.53199 -3.00607 1.49168 0.49435 2.35389 -1.28057 0.24901 -1.22831 -2.97714 2.47944 0.73061 0.70890 -1.03993 -2.66448 -1.27454 -0.53411 0.85584 1.28692 2.67687 0.67768 -1.16747 0.53106 2.74366 -0.01553 1.56875 2.61923 1.01445 0.77491 -0.82987 0.32791 -1.50210 2.05009 0.22008 -2.23415 -0.44550 1.57328 -2.92126 0.09256 -1.57189 1.09836 -0.74134 -0.34408 -1.79097 1.10103 -0.13756 -1.37903 0.43527 -0.79580 1.07102 -1.16440 0.68047 -0.50773 -0.86627 1.21994 0.86139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000015 0.007523 0.001205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.062649e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1091.0518294836 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) -0.0363983066 0.000000 1.423248 0.000000 1.421958 2.306613 0.000000 1.418781 2.313027 2.324713 0.000000 1.454419 2.331927 2.371130 2.358885 0.000000 2.050612 3.157324 2.858974 2.445635 0.978363 0.000000 4.188780 5.077185 5.036378 4.330190 2.927487 2.196085 0.000000 4.080672 4.099091 4.524953 5.294457 3.035157 3.603942 4.172165 0.000000 4.148983 4.229321 5.312216 4.651425 3.008054 3.114881 2.718681 3.051353 0.000000 4.573237 4.021513 5.251013 5.723448 3.855021 4.593218 5.224127 1.796847 3.159910 0.000000 4.202108 3.475630 4.747197 5.428928 3.775479 4.642125 5.659380 2.169757 3.764566 0.983409 0.000000 4.911490 5.429319 5.724381 5.501165 3.473977 3.238884 1.975622 3.015491 2.061219 4.029341 4.713809 0.000000 4.517048 5.008162 5.166624 5.329245 3.083883 3.040638 2.445836 2.146005 2.339519 3.451556 4.061999 0.994128 0.000000 4.228748 3.675708 5.138972 5.213486 3.487403 4.166031 4.704390 2.166083 2.386604 0.972138 1.552375 3.673466 3.291853 0.000000 5.851555 6.352751 6.605670 6.452143 4.406119 4.153050 2.671750 3.529437 2.799987 4.529834 5.306128 0.960569 1.567558 4.269101 0.000000 3.876099 4.232244 4.188789 5.038514 2.700121 3.087185 3.627433 0.986592 3.227286 2.757388 3.038876 2.698622 1.728972 2.978566 3.240750 0.000000 2.912801 3.405081 3.318507 4.054696 1.726246 2.196161 3.211329 1.542488 2.991541 2.973599 3.077517 2.816605 2.013114 2.970676 3.571498 0.986505 0.000000 3.818104 4.864395 4.632781 3.708501 2.791712 1.882203 0.970867 4.709364 3.310802 5.741083 6.042455 2.908203 3.240455 5.193904 3.635986 4.124154 3.518608 0.000000 3.722287 4.619385 4.754782 3.381954 2.888908 2.109576 1.552286 5.020617 3.123167 5.771661 6.050794 3.303651 3.722044 5.095320 4.081012 4.593571 3.913741 0.976627 0.000000 3.633167 3.479319 4.890635 4.125927 2.765714 3.080407 3.281211 3.190393 0.970235 2.955910 3.366846 2.940946 3.034230 2.055566 3.734710 3.489163 3.080848 3.653653 3.304867 0.000000 2.692780 2.719310 3.920284 3.315320 1.797415 2.234189 3.003190 2.855591 1.523999 2.976625 3.179767 2.973794 2.855820 2.243352 3.881065 2.991450 2.366827 3.217947 2.973526 0.983487 0.000000 3.543337 3.737092 2.877003 4.899074 3.473882 4.164524 5.811893 3.213797 5.581721 4.151925 3.618419 5.565845 4.661750 4.585623 6.211340 3.016428 2.797549 5.862299 6.247989 5.374331 4.569014 0.000000 2.765155 3.169179 1.926430 4.050527 2.930462 3.582844 5.450351 3.559101 5.445567 4.491410 3.952848 5.531173 4.717948 4.735583 6.270270 3.254239 2.743765 5.352402 5.690547 5.174732 4.277024 0.972346 0.000000 3.630102 3.946159 3.229039 4.980523 3.161833 3.768941 5.141426 2.450561 4.963977 3.701067 3.383683 4.726637 3.789064 4.140375 5.314769 2.123893 2.079075 5.311942 5.773068 4.902356 4.150992 0.969691 1.537822 0.000000 3.713798 2.812673 3.862340 4.997937 3.891114 4.862825 6.447777 3.303763 5.012213 2.777576 1.813478 5.937699 5.209481 3.145027 6.646929 3.853490 3.603984 6.590151 6.593402 4.444391 3.944018 2.848156 3.074644 3.133205 0.000000 3.594427 3.035746 3.442561 4.970083 3.712680 4.641730 6.288990 3.103207 5.220932 3.113965 2.267087 5.825165 5.003579 3.577075 6.515444 3.461489 3.241213 6.410990 6.547245 4.776435 4.146348 1.906231 2.266296 2.298574 0.977496 0.000000 2.934514 1.879143 3.246854 4.129424 3.340864 4.315692 6.043040 3.535760 4.708266 3.089054 2.222120 5.801215 5.166354 3.165376 6.600784 3.971509 3.491205 6.074439 5.985010 4.031138 3.449417 3.050988 2.964598 3.360882 0.971268 1.520353 0.000000 3.575418 3.997988 4.891231 2.929408 3.288548 2.978859 3.247353 5.560711 3.286910 5.745451 5.894629 4.460505 4.819487 4.905716 5.299867 5.431190 4.657105 2.855606 1.926163 2.966816 2.814002 6.714072 6.106219 6.422446 6.312318 6.520688 5.551282 0.000000 3.520515 3.688905 4.912583 3.229225 3.076331 2.981847 3.219341 4.920030 2.499351 4.917979 5.123483 4.000952 4.332205 4.034865 4.840953 4.931799 4.237087 3.096875 2.281809 2.070921 2.106917 6.390216 5.891945 6.057173 5.716929 6.007437 5.019496 0.971902 0.000000 2.816163 3.312312 4.092839 1.994431 2.867532 2.660447 3.568201 5.484120 3.692039 5.713574 5.706393 4.828600 5.008424 4.949126 5.733850 5.324520 4.448700 3.034660 2.254104 3.233380 2.812932 6.173446 5.482886 6.000494 5.850528 6.016968 5.022497 0.971147 1.532829 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:.1988,-1.7308,-.1089;.9089,-1.5868,1.1161;1.1016,-2.2161,-1.0946;-.8566,-2.6607,.0768;-.3329,-.4298,-.4831;-1.1688,-.4817,-.9889;-2.7797,.9903,-1.2356;1.0954,2.2439,-.3307;-1.5881,1.8263,1.0605;1.5029,2.3794,1.414;2.1499,1.6407,1.467;-1.8519,2.6786,-.7977;-.9013,2.5464,-1.0569;.6782,2.0205,1.783;-2.0912,3.5667,-1.0744;.7171,1.9538,-1.1945;.4231,1.0312,-1.0064;-2.9328,.043,-1.3835;-3.2193,-.3161,-.5217;-1.1775,1.151,1.6233;-.788,.5327,.965;2.9234,-.0557,-1.6341;2.3424,-.8349,-1.6085;2.3245,.6935,-1.7767;3.1291,.1379,1.2;3.2707,.1039,.2334;2.4636,-.5555,1.3404;-3.0589,-1.1084,1.2266;-2.5437,-.405,1.656;-2.3955,-1.7756,.9857; 0.5251127 0.4454977 0.3389784 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= 1.46D-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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49986744232 -1012.49986744 1 1.009384541833e+03 -4.599350529846e+03 1.486450689394e+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 84.05% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.87D+01 1.45D+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= 4.12D+00 2.65D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.63D-02 1.87D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.20D-04 1.11D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.42D-07 3.78D-05. 67 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.95D-10 1.42D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.76D-13 4.09D-08. 2 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.05D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 525 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.330 -0.916 97.027 0.406 -0.366 90.221 116.526 -0.777 116.854 -0.016 -0.082 111.065 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9553.100S Tue Aug 1 18:54:58 2023 -24.51941 -24.51928 -24.51743 -19.04475 -19.01685 -19.01377 -19.01340 -19.01197 -19.00757 -19.00326 -19.00195 -19.00083 -6.73252 -1.07252 -1.03062 -1.02859 -0.93510 -0.91395 -0.90883 -0.90277 -0.89995 -0.89579 -0.89376 -0.88332 -0.87844 -0.46018 -0.45470 -0.42832 -0.42656 -0.42280 -0.42134 -0.41663 -0.41379 -0.41111 -0.39780 -0.37662 -0.37171 -0.33876 -0.32080 -0.30475 -0.30225 -0.29656 -0.29212 -0.29021 -0.28539 -0.28084 -0.27840 -0.27316 -0.26232 -0.25680 -0.24493 -0.24121 -0.23451 -0.22109 -0.21848 -0.21168 -0.20720 -0.20369 -0.20204 -0.20020 -0.19289 0.09423 0.12223 0.13078 0.14003 0.14939 0.17633 0.17892 0.19243 0.19671 0.20412 0.22008 0.23176 0.23578 0.23945 0.24151 0.24531 0.25340 0.25825 0.27139 0.27867 0.28363 0.28405 0.28829 0.29230 0.29716 0.30563 0.30887 0.31152 0.31244 0.32075 0.32472 0.32861 0.33189 0.33864 0.34345 0.34961 0.35292 0.35818 0.35969 0.36330 0.36752 0.37276 0.37590 0.38246 0.38843 0.39404 0.40147 0.41126 0.41703 0.42331 0.42819 0.43374 0.44426 0.45004 0.45527 0.46790 0.47756 0.48703 0.49247 0.51872 0.52356 0.53675 0.54587 0.55669 0.57635 0.58001 0.58850 0.59143 0.60721 0.61555 0.62066 0.63360 0.63509 0.63952 0.64818 0.65839 0.66585 0.66939 0.68160 0.68243 0.69376 0.69610 0.71355 0.72268 0.72945 0.74546 0.76265 0.76632 0.77070 0.78456 0.81363 0.83078 0.86966 0.91104 1.03587 1.05553 1.06418 1.06626 1.08520 1.09259 1.09665 1.10542 1.11065 1.11884 1.12552 1.12633 1.13914 1.14764 1.15331 1.15662 1.16817 1.17623 1.18141 1.18473 1.20624 1.21811 1.22072 1.23637 1.24875 1.27010 1.30147 1.31906 1.33273 1.34868 1.36131 1.37381 1.39436 1.41184 1.41501 1.42061 1.42875 1.43897 1.44995 1.45222 1.47444 1.48281 1.48748 1.49738 1.50147 1.50702 1.52195 1.52777 1.53687 1.53920 1.55633 1.55927 1.56888 1.57457 1.58505 1.58756 1.59103 1.60214 1.61681 1.62605 1.63740 1.64030 1.64827 1.66881 1.68208 1.69231 1.70579 1.73029 1.73631 1.75740 1.79046 1.79623 1.80437 1.82218 1.82494 1.84896 1.85550 1.87723 1.87997 1.89550 1.92698 1.95646 1.97414 2.01763 2.12370 2.13321 2.20126 2.22157 2.25093 2.25169 2.26133 2.27551 2.30809 2.32900 2.34081 2.34631 2.36043 2.38893 2.40455 2.42284 2.43466 2.46422 2.47608 2.51339 2.53103 2.55798 2.59906 2.63924 2.71146 2.72631 2.74177 2.75688 2.77373 2.80698 2.81234 2.83646 2.86531 2.87838 2.88576 2.89199 2.91919 2.93603 2.96331 3.03592 3.16005 3.17953 3.20430 3.21059 3.22036 3.22075 3.23245 3.23884 3.24846 3.25229 3.26288 3.27168 3.27721 3.28532 3.28780 3.30374 3.31995 3.33012 3.34957 3.40299 3.44208 3.44836 3.45283 3.45642 3.48351 3.50018 3.52136 3.67621 3.78977 3.80097 3.82904 3.84226 3.84774 3.88048 3.88481 3.90658 3.91137 3.93317 3.94067 3.95502 3.97473 3.98071 4.00588 4.01267 4.01733 4.02178 4.03137 4.04244 4.04687 4.05722 4.06900 4.08535 4.09984 4.10561 4.21891 4.35333 4.36225 4.51592 4.77628 4.78172 5.08677 5.14594 5.15162 5.16077 5.17355 5.17982 5.21988 5.26335 5.29180 5.44939 5.48893 5.50253 5.50428 5.52682 5.53352 5.56751 5.57845 5.61033 5.72057 5.74789 5.75459 5.76343 5.78589 5.79987 5.80762 5.82487 5.84076 6.45591 6.46057 6.51685 6.54215 6.56916 6.57729 6.61534 6.74991 6.77883 14.69601 49.99187 50.01125 50.02181 50.02688 50.03378 50.03836 50.05407 50.08261 50.12246 66.96598 66.97804 66.99404 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 1.077300 -0.446348 -0.402885 -0.435612 -1.114160 0.424290 0.362282 0.390645 0.326708 -0.715524 0.389433 -0.739525 0.373051 0.320155 0.302603 -0.734641 0.345752 -0.696645 0.358572 -0.682899 0.365454 -0.644443 0.290400 0.310628 -0.667263 0.367079 0.280548 -0.595666 0.317836 0.272873 -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 1.077300 -0.446348 -0.402885 -0.435612 -0.689869 -0.005936 -0.063871 0.001756 0.024209 0.009263 -0.043415 -0.019636 -0.004957 -1.00000 -9.29780562e-01 1.45790203e+00 -3.35957644e-01 1.02330238e+02 -9.15563417e-01 9.70274387e+01 4.06297634e-01 -3.65812708e-01 9.02206381e+01 -5.4293 -3.0094 0.0005 0.0007 0.0008 5.2079 45.3645 53.3760 62.3583 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 45.3614 53.3740 62.3579 71.3939 80.2665 84.2846 93.3319 100.6632 106.6489 120.1088 138.1302 145.4303 153.5294 165.7808 169.1194 179.3673 183.1849 196.3000 203.3274 207.5518 225.1179 241.3586 246.1766 252.5600 275.7032 357.6657 369.3884 443.1438 459.1413 473.3642 478.6109 489.1457 497.9228 509.9408 522.3445 530.2950 540.1031 559.6512 589.3858 607.8944 626.9544 662.8583 678.2834 696.0193 702.9833 713.4839 743.2889 755.8409 771.3173 818.9406 853.8696 912.4307 955.6465 995.2533 1018.6967 1032.2973 1068.9256 1113.0438 1280.9606 1663.0493 1676.7084 1681.5373 1691.1004 1708.8167 1719.0757 1723.3937 1737.2240 3224.9959 3371.1745 3405.5497 3446.4763 3473.3077 3538.5462 3582.0863 3591.9509 3668.6068 3676.0222 3683.2903 3711.4684 3721.9039 3732.0320 3743.9358 3750.6317 3893.0358 8.2965 10.5411 8.1845 7.2238 8.0343 8.1472 7.3383 8.2642 6.2646 7.4014 6.2192 5.5978 6.9084 7.2676 8.5943 5.3237 7.3205 7.2370 6.8720 6.4503 2.9900 5.0332 1.8558 6.5304 6.7365 11.9151 8.4693 1.0713 1.0561 1.2597 1.1634 1.2249 1.1340 2.9845 2.7240 2.7838 1.1958 1.0845 1.1205 1.0595 1.0432 1.0638 1.0664 1.1492 1.0512 1.0669 1.0704 4.9058 1.0570 1.0781 1.0616 1.1017 1.6567 2.3336 1.3592 3.7608 2.9919 1.0596 1.2351 1.0729 1.0741 1.0741 1.0690 1.0702 1.0750 1.0715 1.0695 1.0660 1.0816 1.0523 1.0637 1.0643 1.0633 1.0602 1.0600 1.0503 1.0482 1.0682 1.0707 1.0682 1.0727 1.0747 1.0807 1.0663 0.0101 0.0177 0.0188 0.0217 0.0305 0.0341 0.0377 0.0493 0.0420 0.0629 0.0699 0.0698 0.0959 0.1177 0.1448 0.1009 0.1447 0.1643 0.1674 0.1637 0.0893 0.1727 0.0663 0.2454 0.3017 0.8981 0.6809 0.1239 0.1312 0.1663 0.1570 0.1727 0.1656 0.4573 0.4379 0.4612 0.2055 0.2001 0.2293 0.2307 0.2416 0.2754 0.2891 0.3280 0.3061 0.3200 0.3484 1.6513 0.3705 0.4260 0.4560 0.5404 0.8914 1.3619 0.8310 2.3612 2.0141 0.7734 1.1941 1.7482 1.7791 1.7894 1.8013 1.8412 1.8718 1.8750 1.9018 6.5324 7.2425 7.1906 7.4446 7.5646 7.8444 8.0148 8.0577 8.3287 8.3456 8.5383 8.6900 8.7181 8.8030 8.8752 8.9570 9.5217 0.1026 0.2561 0.1046 2.0276 0.7257 0.5975 0.9265 0.7426 1.8462 1.3078 0.5742 2.0599 1.4700 1.2245 7.1495 5.8070 25.7074 17.3636 8.0347 7.1233 2.6512 70.6888 75.8160 0.7316 49.7905 8.2082 13.4718 16.6016 24.1812 11.2800 4.1730 47.3332 26.7614 2.3234 27.3238 28.6611 9.6863 204.9172 79.0220 185.6758 169.7574 76.4427 203.3782 345.8577 185.4072 170.6347 117.5580 27.2716 255.0371 256.4743 52.3687 37.8021 127.7600 142.9984 181.6048 443.9859 483.2121 141.0396 138.0719 130.4882 63.6367 51.3707 63.6647 70.7059 78.9191 135.8446 15.5725 814.2050 549.5242 465.8706 212.1099 917.3334 488.0343 337.4725 536.4666 241.5974 127.4163 204.8871 246.1334 340.0423 520.9823 133.9234 507.9279 44.6852 -0.04 0.02 -0.11 -0.16 0.05 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.4998674 3.51E-9 2.558E-5 0.2333879 0.2573237 -1012.2425438 -1012.2415996 -1012.3182009 -1.2738045,0.7389245,0.53488,11.8984011,-3.3936458,5.389685 C01 [X(B1F3H17O9)] 1.4702034 0.9619016 -0.1268271 2.0704608 0.0335481 -0.1112094 0.0734062 1.8644291 -0.0805584 -0.0273572 -0.0695405 1.6757832 -0.7123404 0.0394155 -0.2569015 0.0082062 -0.5717733 0.0228895 -0.3171662 0.0493441 -0.8990967 -0.8717077 0.1158145 0.3195316 0.1402969 -0.6572442 -0.0513259 0.326817 -0.0531341 -0.7358092 -0.7057594 0.2052331 0.0082615 0.1924896 -1.0610221 0.1568574 0.0157163 0.1527083 -0.4994715 -1.2521211 -0.2389462 0.0919455 -0.2710615 -1.1153829 0.0956365 0.0523688 0.0565203 -0.777029 0.7184517 -0.0512016 0.1366592 -0.038854 0.2576848 0.0068364 0.1412886 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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/ CONF34 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 1091.0518294836 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) -0.0363983066 0.000000 1.423248 0.000000 1.421958 2.306613 0.000000 1.418781 2.313027 2.324713 0.000000 1.454419 2.331927 2.371130 2.358885 0.000000 2.050612 3.157324 2.858974 2.445635 0.978363 0.000000 4.188780 5.077185 5.036378 4.330190 2.927487 2.196085 0.000000 4.080672 4.099091 4.524953 5.294457 3.035157 3.603942 4.172165 0.000000 4.148983 4.229321 5.312216 4.651425 3.008054 3.114881 2.718681 3.051353 0.000000 4.573237 4.021513 5.251013 5.723448 3.855021 4.593218 5.224127 1.796847 3.159910 0.000000 4.202108 3.475630 4.747197 5.428928 3.775479 4.642125 5.659380 2.169757 3.764566 0.983409 0.000000 4.911490 5.429319 5.724381 5.501165 3.473977 3.238884 1.975622 3.015491 2.061219 4.029341 4.713809 0.000000 4.517048 5.008162 5.166624 5.329245 3.083883 3.040638 2.445836 2.146005 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3.190393 0.970235 2.955910 3.366846 2.940946 3.034230 2.055566 3.734710 3.489163 3.080848 3.653653 3.304867 0.000000 2.692780 2.719310 3.920284 3.315320 1.797415 2.234189 3.003190 2.855591 1.523999 2.976625 3.179767 2.973794 2.855820 2.243352 3.881065 2.991450 2.366827 3.217947 2.973526 0.983487 0.000000 3.543337 3.737092 2.877003 4.899074 3.473882 4.164524 5.811893 3.213797 5.581721 4.151925 3.618419 5.565845 4.661750 4.585623 6.211340 3.016428 2.797549 5.862299 6.247989 5.374331 4.569014 0.000000 2.765155 3.169179 1.926430 4.050527 2.930462 3.582844 5.450351 3.559101 5.445567 4.491410 3.952848 5.531173 4.717948 4.735583 6.270270 3.254239 2.743765 5.352402 5.690547 5.174732 4.277024 0.972346 0.000000 3.630102 3.946159 3.229039 4.980523 3.161833 3.768941 5.141426 2.450561 4.963977 3.701067 3.383683 4.726637 3.789064 4.140375 5.314769 2.123893 2.079075 5.311942 5.773068 4.902356 4.150992 0.969691 1.537822 0.000000 3.713798 2.812673 3.862340 4.997937 3.891114 4.862825 6.447777 3.303763 5.012213 2.777576 1.813478 5.937699 5.209481 3.145027 6.646929 3.853490 3.603984 6.590151 6.593402 4.444391 3.944018 2.848156 3.074644 3.133205 0.000000 3.594427 3.035746 3.442561 4.970083 3.712680 4.641730 6.288990 3.103207 5.220932 3.113965 2.267087 5.825165 5.003579 3.577075 6.515444 3.461489 3.241213 6.410990 6.547245 4.776435 4.146348 1.906231 2.266296 2.298574 0.977496 0.000000 2.934514 1.879143 3.246854 4.129424 3.340864 4.315692 6.043040 3.535760 4.708266 3.089054 2.222120 5.801215 5.166354 3.165376 6.600784 3.971509 3.491205 6.074439 5.985010 4.031138 3.449417 3.050988 2.964598 3.360882 0.971268 1.520353 0.000000 3.575418 3.997988 4.891231 2.929408 3.288548 2.978859 3.247353 5.560711 3.286910 5.745451 5.894629 4.460505 4.819487 4.905716 5.299867 5.431190 4.657105 2.855606 1.926163 2.966816 2.814002 6.714072 6.106219 6.422446 6.312318 6.520688 5.551282 0.000000 3.520515 3.688905 4.912583 3.229225 3.076331 2.981847 3.219341 4.920030 2.499351 4.917979 5.123483 4.000952 4.332205 4.034865 4.840953 4.931799 4.237087 3.096875 2.281809 2.070921 2.106917 6.390216 5.891945 6.057173 5.716929 6.007437 5.019496 0.971902 0.000000 2.816163 3.312312 4.092839 1.994431 2.867532 2.660447 3.568201 5.484120 3.692039 5.713574 5.706393 4.828600 5.008424 4.949126 5.733850 5.324520 4.448700 3.034660 2.254104 3.233380 2.812932 6.173446 5.482886 6.000494 5.850528 6.016968 5.022497 0.971147 1.532829 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:.1988,-1.7308,-.1089;.9089,-1.5868,1.1161;1.1016,-2.2161,-1.0946;-.8566,-2.6607,.0768;-.3329,-.4298,-.4831;-1.1688,-.4817,-.9889;-2.7797,.9903,-1.2356;1.0954,2.2439,-.3307;-1.5881,1.8263,1.0605;1.5029,2.3794,1.414;2.1499,1.6407,1.467;-1.8519,2.6786,-.7977;-.9013,2.5464,-1.0569;.6782,2.0205,1.783;-2.0912,3.5667,-1.0744;.7171,1.9538,-1.1945;.4231,1.0312,-1.0064;-2.9328,.043,-1.3835;-3.2193,-.3161,-.5217;-1.1775,1.151,1.6233;-.788,.5327,.965;2.9234,-.0557,-1.6341;2.3424,-.8349,-1.6085;2.3245,.6935,-1.7767;3.1291,.1379,1.2;3.2707,.1039,.2334;2.4636,-.5555,1.3404;-3.0589,-1.1084,1.2266;-2.5437,-.405,1.656;-2.3955,-1.7756,.9857; 0.5251127 0.4454977 0.3389784 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= 1.46D-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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49986744237 -1012.49986744 1 1.009384559554e+03 -4.599350537724e+03 1.486450679551e+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. PT90.800S Tue Aug 1 18:55:10 2023 -24.51941 -24.51928 -24.51743 -19.04476 -19.01684 -19.01377 -19.01340 -19.01197 -19.00757 -19.00327 -19.00195 -19.00083 -6.73252 -1.07252 -1.03062 -1.02859 -0.93510 -0.91395 -0.90883 -0.90277 -0.89995 -0.89579 -0.89376 -0.88332 -0.87844 -0.46018 -0.45470 -0.42832 -0.42656 -0.42280 -0.42134 -0.41663 -0.41379 -0.41111 -0.39780 -0.37662 -0.37171 -0.33876 -0.32080 -0.30475 -0.30225 -0.29656 -0.29212 -0.29021 -0.28539 -0.28084 -0.27840 -0.27316 -0.26232 -0.25680 -0.24493 -0.24121 -0.23451 -0.22109 -0.21848 -0.21168 -0.20720 -0.20369 -0.20204 -0.20020 -0.19289 0.09423 0.12223 0.13078 0.14003 0.14939 0.17633 0.17892 0.19243 0.19671 0.20412 0.22008 0.23176 0.23578 0.23945 0.24151 0.24531 0.25340 0.25825 0.27139 0.27867 0.28363 0.28405 0.28829 0.29230 0.29716 0.30563 0.30887 0.31152 0.31244 0.32075 0.32472 0.32861 0.33189 0.33864 0.34345 0.34961 0.35292 0.35818 0.35969 0.36330 0.36752 0.37276 0.37590 0.38246 0.38843 0.39404 0.40147 0.41126 0.41703 0.42331 0.42819 0.43374 0.44426 0.45004 0.45527 0.46790 0.47756 0.48703 0.49247 0.51872 0.52356 0.53675 0.54587 0.55669 0.57635 0.58001 0.58850 0.59143 0.60721 0.61555 0.62066 0.63360 0.63509 0.63952 0.64818 0.65839 0.66585 0.66939 0.68160 0.68243 0.69376 0.69610 0.71355 0.72268 0.72945 0.74546 0.76265 0.76632 0.77070 0.78456 0.81363 0.83078 0.86966 0.91104 1.03587 1.05553 1.06418 1.06626 1.08520 1.09259 1.09665 1.10542 1.11065 1.11884 1.12552 1.12633 1.13914 1.14764 1.15331 1.15662 1.16817 1.17623 1.18141 1.18473 1.20624 1.21811 1.22072 1.23637 1.24875 1.27010 1.30147 1.31906 1.33273 1.34868 1.36131 1.37381 1.39436 1.41184 1.41501 1.42061 1.42875 1.43897 1.44995 1.45222 1.47444 1.48281 1.48748 1.49738 1.50147 1.50702 1.52195 1.52777 1.53687 1.53920 1.55633 1.55927 1.56888 1.57457 1.58505 1.58756 1.59103 1.60214 1.61681 1.62605 1.63740 1.64030 1.64827 1.66881 1.68208 1.69231 1.70579 1.73029 1.73631 1.75740 1.79046 1.79623 1.80437 1.82218 1.82494 1.84896 1.85550 1.87723 1.87997 1.89550 1.92698 1.95646 1.97414 2.01763 2.12370 2.13321 2.20126 2.22157 2.25093 2.25169 2.26133 2.27551 2.30809 2.32900 2.34081 2.34631 2.36043 2.38893 2.40455 2.42284 2.43466 2.46422 2.47608 2.51339 2.53103 2.55798 2.59906 2.63924 2.71146 2.72631 2.74177 2.75688 2.77373 2.80698 2.81234 2.83646 2.86531 2.87838 2.88576 2.89199 2.91919 2.93603 2.96331 3.03592 3.16005 3.17953 3.20430 3.21059 3.22036 3.22075 3.23245 3.23884 3.24846 3.25229 3.26288 3.27168 3.27721 3.28532 3.28780 3.30374 3.31995 3.33012 3.34957 3.40299 3.44208 3.44836 3.45283 3.45642 3.48351 3.50018 3.52136 3.67621 3.78977 3.80097 3.82904 3.84226 3.84774 3.88048 3.88481 3.90658 3.91137 3.93317 3.94067 3.95502 3.97473 3.98071 4.00588 4.01267 4.01733 4.02178 4.03137 4.04244 4.04687 4.05722 4.06900 4.08535 4.09984 4.10561 4.21891 4.35333 4.36225 4.51592 4.77628 4.78172 5.08677 5.14594 5.15162 5.16077 5.17355 5.17982 5.21988 5.26335 5.29180 5.44939 5.48893 5.50253 5.50428 5.52682 5.53352 5.56751 5.57845 5.61033 5.72057 5.74789 5.75459 5.76343 5.78589 5.79987 5.80762 5.82487 5.84076 6.45591 6.46057 6.51685 6.54215 6.56916 6.57729 6.61534 6.74991 6.77883 14.69601 49.99187 50.01125 50.02181 50.02688 50.03378 50.03836 50.05407 50.08261 50.12246 66.96598 66.97804 66.99404 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 1.077301 -0.446348 -0.402885 -0.435612 -1.114160 0.424290 0.362282 0.390645 0.326708 -0.715524 0.389433 -0.739526 0.373051 0.320155 0.302604 -0.734641 0.345752 -0.696645 0.358572 -0.682899 0.365454 -0.644443 0.290400 0.310628 -0.667263 0.367079 0.280548 -0.595666 0.317836 0.272873 -1.00000 -2.3633 3.7056 -0.8539 4.4773 -122.7998 -99.5959 -101.7211 -11.4550 -0.5968 -5.9678 -14.7609 8.4430 6.3179 -11.4550 -0.5968 -5.9678 -10.8095 32.2872 1.4663 -32.3497 16.3088 -2.1334 -4.2839 -7.2706 -20.0835 -6.6860 -2516.2808 -1477.7993 -819.5154 -100.0939 -5.1460 -147.0081 -96.8674 5.2952 -16.5583 -569.8431 -615.0912 -404.0879 -12.3731 15.9103 -33.1681 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF34 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4998674 RMSD=4.099e-09 Dipole=1.4702037,0.9619014,-0.1268275 Quadrupole=-1.2738104,0.7389292,0.5348813,11.8984067,-3.3936441,5.3896908 PG=C01 [X(B1F3H17O9)] 0 -0.8597623973 -1.2360898982 0.6976583294 0 -1.4945197811 -1.3292653763 -0.5727892127 0 -1.8401755461 -0.8742036526 1.6619157184 0 -0.3024557196 -2.4983323133 1.0279485869 0 0.1853215969 -0.2282229967 0.6119981073 0 0.9424249338 -0.4008818315 1.2071262001 0 3.0320451005 0.2636063668 1.0857571492 0 0.0095606685 2.4799199979 -0.7471367807 0 2.2065786463 0.4984557264 -1.4939090191 0 -0.3766996388 2.0480959321 -2.4480162651 0 -1.2760367582 1.6785996822 -2.3005100076 0 2.8829907041 1.8456398121 -0.0881398826 0 1.9769495026 2.2227384955 0.0705292179 0 0.2039681847 1.2733568782 -2.5355229469 0 3.4852614251 2.5918660739 -0.1438976148 0 0.2668829206 2.4397182901 0.2044584476 0 0.1371085107 1.4873690725 0.4266796001 0 2.7784212052 -0.5164222163 1.6051918377 0 2.8504436942 -1.2753302773 0.9947237932 0 1.5265289551 -0.1200339547 -1.8043276131 0 0.9413668304 -0.2056871777 -1.018519354 0 -2.5592310295 1.8496953808 1.0784088408 0 -2.3616808682 0.9661064813 1.4329515069 0 -1.6952917301 2.2833983508 1.0021788323 0 -2.7844096022 0.9437287475 -1.6124110885 0 -2.8859907071 1.3638793603 -0.7356826559 0 -2.4790354903 0.0503951741 -1.3842351257 0 2.2975648955 -2.5702131302 -0.3196994206 0 2.1084532572 -1.9595133299 -1.0517356224 0 1.4259533681 -2.755283453 0.0665251207 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:-.8598,-1.2361,.6977;-1.4945,-1.3293,-.5728;-1.8402,-.8742,1.6619;-.3025,-2.4983,1.0279;.1853,-.2282,.612;.9424,-.4009,1.2071;3.032,.2636,1.0858;.0096,2.4799,-.7471;2.2066,.4985,-1.4939;-.3767,2.0481,-2.448;-1.276,1.6786,-2.3005;2.883,1.8456,-.0881;1.9769,2.2227,.0705;.204,1.2734,-2.5355;3.4853,2.5919,-.1439;.2669,2.4397,.2045;.1371,1.4874,.4267;2.7784,-.5164,1.6052;2.8504,-1.2753,.9947;1.5265,-.12,-1.8043;.9414,-.2057,-1.0185;-2.5592,1.8497,1.0784;-2.3617,.9661,1.433;-1.6953,2.2834,1.0022;-2.7844,.9437,-1.6124;-2.886,1.3639,-.7357;-2.479,.0504,-1.3842;2.2976,-2.5702,-.3197;2.1085,-1.9595,-1.0517;1.426,-2.7553,.0665; 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/ CONF34 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 1091.0518294836 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) -0.0363983066 0.000000 1.423248 0.000000 1.421958 2.306613 0.000000 1.418781 2.313027 2.324713 0.000000 1.454419 2.331927 2.371130 2.358885 0.000000 2.050612 3.157324 2.858974 2.445635 0.978363 0.000000 4.188780 5.077185 5.036378 4.330190 2.927487 2.196085 0.000000 4.080672 4.099091 4.524953 5.294457 3.035157 3.603942 4.172165 0.000000 4.148983 4.229321 5.312216 4.651425 3.008054 3.114881 2.718681 3.051353 0.000000 4.573237 4.021513 5.251013 5.723448 3.855021 4.593218 5.224127 1.796847 3.159910 0.000000 4.202108 3.475630 4.747197 5.428928 3.775479 4.642125 5.659380 2.169757 3.764566 0.983409 0.000000 4.911490 5.429319 5.724381 5.501165 3.473977 3.238884 1.975622 3.015491 2.061219 4.029341 4.713809 0.000000 4.517048 5.008162 5.166624 5.329245 3.083883 3.040638 2.445836 2.146005 2.339519 3.451556 4.061999 0.994128 0.000000 4.228748 3.675708 5.138972 5.213486 3.487403 4.166031 4.704390 2.166083 2.386604 0.972138 1.552375 3.673466 3.291853 0.000000 5.851555 6.352751 6.605670 6.452143 4.406119 4.153050 2.671750 3.529437 2.799987 4.529834 5.306128 0.960569 1.567558 4.269101 0.000000 3.876099 4.232244 4.188789 5.038514 2.700121 3.087185 3.627433 0.986592 3.227286 2.757388 3.038876 2.698622 1.728972 2.978566 3.240750 0.000000 2.912801 3.405081 3.318507 4.054696 1.726246 2.196161 3.211329 1.542488 2.991541 2.973599 3.077517 2.816605 2.013114 2.970676 3.571498 0.986505 0.000000 3.818104 4.864395 4.632781 3.708501 2.791712 1.882203 0.970867 4.709364 3.310802 5.741083 6.042455 2.908203 3.240455 5.193904 3.635986 4.124154 3.518608 0.000000 3.722287 4.619385 4.754782 3.381954 2.888908 2.109576 1.552286 5.020617 3.123167 5.771661 6.050794 3.303651 3.722044 5.095320 4.081012 4.593571 3.913741 0.976627 0.000000 3.633167 3.479319 4.890635 4.125927 2.765714 3.080407 3.281211 3.190393 0.970235 2.955910 3.366846 2.940946 3.034230 2.055566 3.734710 3.489163 3.080848 3.653653 3.304867 0.000000 2.692780 2.719310 3.920284 3.315320 1.797415 2.234189 3.003190 2.855591 1.523999 2.976625 3.179767 2.973794 2.855820 2.243352 3.881065 2.991450 2.366827 3.217947 2.973526 0.983487 0.000000 3.543337 3.737092 2.877003 4.899074 3.473882 4.164524 5.811893 3.213797 5.581721 4.151925 3.618419 5.565845 4.661750 4.585623 6.211340 3.016428 2.797549 5.862299 6.247989 5.374331 4.569014 0.000000 2.765155 3.169179 1.926430 4.050527 2.930462 3.582844 5.450351 3.559101 5.445567 4.491410 3.952848 5.531173 4.717948 4.735583 6.270270 3.254239 2.743765 5.352402 5.690547 5.174732 4.277024 0.972346 0.000000 3.630102 3.946159 3.229039 4.980523 3.161833 3.768941 5.141426 2.450561 4.963977 3.701067 3.383683 4.726637 3.789064 4.140375 5.314769 2.123893 2.079075 5.311942 5.773068 4.902356 4.150992 0.969691 1.537822 0.000000 3.713798 2.812673 3.862340 4.997937 3.891114 4.862825 6.447777 3.303763 5.012213 2.777576 1.813478 5.937699 5.209481 3.145027 6.646929 3.853490 3.603984 6.590151 6.593402 4.444391 3.944018 2.848156 3.074644 3.133205 0.000000 3.594427 3.035746 3.442561 4.970083 3.712680 4.641730 6.288990 3.103207 5.220932 3.113965 2.267087 5.825165 5.003579 3.577075 6.515444 3.461489 3.241213 6.410990 6.547245 4.776435 4.146348 1.906231 2.266296 2.298574 0.977496 0.000000 2.934514 1.879143 3.246854 4.129424 3.340864 4.315692 6.043040 3.535760 4.708266 3.089054 2.222120 5.801215 5.166354 3.165376 6.600784 3.971509 3.491205 6.074439 5.985010 4.031138 3.449417 3.050988 2.964598 3.360882 0.971268 1.520353 0.000000 3.575418 3.997988 4.891231 2.929408 3.288548 2.978859 3.247353 5.560711 3.286910 5.745451 5.894629 4.460505 4.819487 4.905716 5.299867 5.431190 4.657105 2.855606 1.926163 2.966816 2.814002 6.714072 6.106219 6.422446 6.312318 6.520688 5.551282 0.000000 3.520515 3.688905 4.912583 3.229225 3.076331 2.981847 3.219341 4.920030 2.499351 4.917979 5.123483 4.000952 4.332205 4.034865 4.840953 4.931799 4.237087 3.096875 2.281809 2.070921 2.106917 6.390216 5.891945 6.057173 5.716929 6.007437 5.019496 0.971902 0.000000 2.816163 3.312312 4.092839 1.994431 2.867532 2.660447 3.568201 5.484120 3.692039 5.713574 5.706393 4.828600 5.008424 4.949126 5.733850 5.324520 4.448700 3.034660 2.254104 3.233380 2.812932 6.173446 5.482886 6.000494 5.850528 6.016968 5.022497 0.971147 1.532829 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:.1988,-1.7308,-.1089;.9089,-1.5868,1.1161;1.1016,-2.2161,-1.0946;-.8566,-2.6607,.0768;-.3329,-.4298,-.4831;-1.1688,-.4817,-.9889;-2.7797,.9903,-1.2356;1.0954,2.2439,-.3307;-1.5881,1.8263,1.0605;1.5029,2.3794,1.414;2.1499,1.6407,1.467;-1.8519,2.6786,-.7977;-.9013,2.5464,-1.0569;.6782,2.0205,1.783;-2.0912,3.5667,-1.0744;.7171,1.9538,-1.1945;.4231,1.0312,-1.0064;-2.9328,.043,-1.3835;-3.2193,-.3161,-.5217;-1.1775,1.151,1.6233;-.788,.5327,.965;2.9234,-.0557,-1.6341;2.3424,-.8349,-1.6085;2.3245,.6935,-1.7767;3.1291,.1379,1.2;3.2707,.1039,.2334;2.4636,-.5555,1.3404;-3.0589,-1.1084,1.2266;-2.5437,-.405,1.656;-2.3955,-1.7756,.9857; 0.5251127 0.4454977 0.3389784 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= 1.46D-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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49986744237 -1012.49986744 1 1.009384559554e+03 -4.599350537724e+03 1.486450679551e+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. PT4691.300S Tue Aug 1 19:06:19 2023 -24.51941 -24.51928 -24.51743 -19.04476 -19.01684 -19.01377 -19.01340 -19.01197 -19.00757 -19.00327 -19.00195 -19.00083 -6.73252 -1.07252 -1.03062 -1.02859 -0.93510 -0.91395 -0.90883 -0.90277 -0.89995 -0.89579 -0.89376 -0.88332 -0.87844 -0.46018 -0.45470 -0.42832 -0.42656 -0.42280 -0.42134 -0.41663 -0.41379 -0.41111 -0.39780 -0.37662 -0.37171 -0.33876 -0.32080 -0.30475 -0.30225 -0.29656 -0.29212 -0.29021 -0.28539 -0.28084 -0.27840 -0.27316 -0.26232 -0.25680 -0.24493 -0.24121 -0.23451 -0.22109 -0.21848 -0.21168 -0.20720 -0.20369 -0.20204 -0.20020 -0.19289 0.09423 0.12223 0.13078 0.14003 0.14939 0.17633 0.17892 0.19243 0.19671 0.20412 0.22008 0.23176 0.23578 0.23945 0.24151 0.24531 0.25340 0.25825 0.27139 0.27867 0.28363 0.28405 0.28829 0.29230 0.29716 0.30563 0.30887 0.31152 0.31244 0.32075 0.32472 0.32861 0.33189 0.33864 0.34345 0.34961 0.35292 0.35818 0.35969 0.36330 0.36752 0.37276 0.37590 0.38246 0.38843 0.39404 0.40147 0.41126 0.41703 0.42331 0.42819 0.43374 0.44426 0.45004 0.45527 0.46790 0.47756 0.48703 0.49247 0.51872 0.52356 0.53675 0.54587 0.55669 0.57635 0.58001 0.58850 0.59143 0.60721 0.61555 0.62066 0.63360 0.63509 0.63952 0.64818 0.65839 0.66585 0.66939 0.68160 0.68243 0.69376 0.69610 0.71355 0.72268 0.72945 0.74546 0.76265 0.76632 0.77070 0.78456 0.81363 0.83078 0.86966 0.91104 1.03587 1.05553 1.06418 1.06626 1.08520 1.09259 1.09665 1.10542 1.11065 1.11884 1.12552 1.12633 1.13914 1.14764 1.15331 1.15662 1.16817 1.17623 1.18141 1.18473 1.20624 1.21811 1.22072 1.23637 1.24875 1.27010 1.30147 1.31906 1.33273 1.34868 1.36131 1.37381 1.39436 1.41184 1.41501 1.42061 1.42875 1.43897 1.44995 1.45222 1.47444 1.48281 1.48748 1.49738 1.50147 1.50702 1.52195 1.52777 1.53687 1.53920 1.55633 1.55927 1.56888 1.57457 1.58505 1.58756 1.59103 1.60214 1.61681 1.62605 1.63740 1.64030 1.64827 1.66881 1.68208 1.69231 1.70579 1.73029 1.73631 1.75740 1.79046 1.79623 1.80437 1.82218 1.82494 1.84896 1.85550 1.87723 1.87997 1.89550 1.92698 1.95646 1.97414 2.01763 2.12370 2.13321 2.20126 2.22157 2.25093 2.25169 2.26133 2.27551 2.30809 2.32900 2.34081 2.34631 2.36043 2.38893 2.40455 2.42284 2.43466 2.46422 2.47608 2.51339 2.53103 2.55798 2.59906 2.63924 2.71146 2.72631 2.74177 2.75688 2.77373 2.80698 2.81234 2.83646 2.86531 2.87838 2.88576 2.89199 2.91919 2.93603 2.96331 3.03592 3.16005 3.17953 3.20430 3.21059 3.22036 3.22075 3.23245 3.23884 3.24846 3.25229 3.26288 3.27168 3.27721 3.28532 3.28780 3.30374 3.31995 3.33012 3.34957 3.40299 3.44208 3.44836 3.45283 3.45642 3.48351 3.50018 3.52136 3.67621 3.78977 3.80097 3.82904 3.84226 3.84774 3.88048 3.88481 3.90658 3.91137 3.93317 3.94067 3.95502 3.97473 3.98071 4.00588 4.01267 4.01733 4.02178 4.03137 4.04244 4.04687 4.05722 4.06900 4.08535 4.09984 4.10561 4.21891 4.35333 4.36225 4.51592 4.77628 4.78172 5.08677 5.14594 5.15162 5.16077 5.17355 5.17982 5.21988 5.26335 5.29180 5.44939 5.48893 5.50253 5.50428 5.52682 5.53352 5.56751 5.57845 5.61033 5.72057 5.74789 5.75459 5.76343 5.78589 5.79987 5.80762 5.82487 5.84076 6.45591 6.46057 6.51685 6.54215 6.56916 6.57729 6.61534 6.74991 6.77883 14.69601 49.99187 50.01125 50.02181 50.02688 50.03378 50.03836 50.05407 50.08261 50.12246 66.96598 66.97804 66.99404 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 1.077301 -0.446348 -0.402885 -0.435612 -1.114160 0.424290 0.362282 0.390645 0.326708 -0.715524 0.389433 -0.739526 0.373051 0.320155 0.302604 -0.734641 0.345752 -0.696645 0.358572 -0.682899 0.365454 -0.644443 0.290400 0.310628 -0.667263 0.367079 0.280548 -0.595666 0.317836 0.272873 -1.00000 -2.3633 3.7056 -0.8539 4.4773 -122.7998 -99.5959 -101.7211 -11.4550 -0.5968 -5.9678 -14.7609 8.4430 6.3179 -11.4550 -0.5968 -5.9678 -10.8095 32.2872 1.4663 -32.3497 16.3088 -2.1334 -4.2839 -7.2706 -20.0835 -6.6860 -2516.2808 -1477.7993 -819.5154 -100.0939 -5.1460 -147.0081 -96.8674 5.2952 -16.5583 -569.8431 -615.0912 -404.0879 -12.3731 15.9103 -33.1681 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF34 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4998674 RMSD=4.099e-09 Dipole=1.4702037,0.9619014,-0.1268275 Quadrupole=-1.2738104,0.7389292,0.5348813,11.8984067,-3.3936441,5.3896908 PG=C01 [X(B1F3H17O9)] 0 -0.8597623973 -1.2360898982 0.6976583294 0 -1.4945197811 -1.3292653763 -0.5727892127 0 -1.8401755461 -0.8742036526 1.6619157184 0 -0.3024557196 -2.4983323133 1.0279485869 0 0.1853215969 -0.2282229967 0.6119981073 0 0.9424249338 -0.4008818315 1.2071262001 0 3.0320451005 0.2636063668 1.0857571492 0 0.0095606685 2.4799199979 -0.7471367807 0 2.2065786463 0.4984557264 -1.4939090191 0 -0.3766996388 2.0480959321 -2.4480162651 0 -1.2760367582 1.6785996822 -2.3005100076 0 2.8829907041 1.8456398121 -0.0881398826 0 1.9769495026 2.2227384955 0.0705292179 0 0.2039681847 1.2733568782 -2.5355229469 0 3.4852614251 2.5918660739 -0.1438976148 0 0.2668829206 2.4397182901 0.2044584476 0 0.1371085107 1.4873690725 0.4266796001 0 2.7784212052 -0.5164222163 1.6051918377 0 2.8504436942 -1.2753302773 0.9947237932 0 1.5265289551 -0.1200339547 -1.8043276131 0 0.9413668304 -0.2056871777 -1.018519354 0 -2.5592310295 1.8496953808 1.0784088408 0 -2.3616808682 0.9661064813 1.4329515069 0 -1.6952917301 2.2833983508 1.0021788323 0 -2.7844096022 0.9437287475 -1.6124110885 0 -2.8859907071 1.3638793603 -0.7356826559 0 -2.4790354903 0.0503951741 -1.3842351257 0 2.2975648955 -2.5702131302 -0.3196994206 0 2.1084532572 -1.9595133299 -1.0517356224 0 1.4259533681 -2.755283453 0.0665251207 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:-.8598,-1.2361,.6977;-1.4945,-1.3293,-.5728;-1.8402,-.8742,1.6619;-.3025,-2.4983,1.0279;.1853,-.2282,.612;.9424,-.4009,1.2071;3.032,.2636,1.0858;.0096,2.4799,-.7471;2.2066,.4985,-1.4939;-.3767,2.0481,-2.448;-1.276,1.6786,-2.3005;2.883,1.8456,-.0881;1.9769,2.2227,.0705;.204,1.2734,-2.5355;3.4853,2.5919,-.1439;.2669,2.4397,.2045;.1371,1.4874,.4267;2.7784,-.5164,1.6052;2.8504,-1.2753,.9947;1.5265,-.12,-1.8043;.9414,-.2057,-1.0185;-2.5592,1.8497,1.0784;-2.3617,.9661,1.433;-1.6953,2.2834,1.0022;-2.7844,.9437,-1.6124;-2.886,1.3639,-.7357;-2.479,.0504,-1.3842;2.2976,-2.5702,-.3197;2.1085,-1.9595,-1.0517;1.426,-2.7553,.0665; 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/ CONF34 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 1091.0518294836 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) -0.0363983066 0.000000 1.423248 0.000000 1.421958 2.306613 0.000000 1.418781 2.313027 2.324713 0.000000 1.454419 2.331927 2.371130 2.358885 0.000000 2.050612 3.157324 2.858974 2.445635 0.978363 0.000000 4.188780 5.077185 5.036378 4.330190 2.927487 2.196085 0.000000 4.080672 4.099091 4.524953 5.294457 3.035157 3.603942 4.172165 0.000000 4.148983 4.229321 5.312216 4.651425 3.008054 3.114881 2.718681 3.051353 0.000000 4.573237 4.021513 5.251013 5.723448 3.855021 4.593218 5.224127 1.796847 3.159910 0.000000 4.202108 3.475630 4.747197 5.428928 3.775479 4.642125 5.659380 2.169757 3.764566 0.983409 0.000000 4.911490 5.429319 5.724381 5.501165 3.473977 3.238884 1.975622 3.015491 2.061219 4.029341 4.713809 0.000000 4.517048 5.008162 5.166624 5.329245 3.083883 3.040638 2.445836 2.146005 2.339519 3.451556 4.061999 0.994128 0.000000 4.228748 3.675708 5.138972 5.213486 3.487403 4.166031 4.704390 2.166083 2.386604 0.972138 1.552375 3.673466 3.291853 0.000000 5.851555 6.352751 6.605670 6.452143 4.406119 4.153050 2.671750 3.529437 2.799987 4.529834 5.306128 0.960569 1.567558 4.269101 0.000000 3.876099 4.232244 4.188789 5.038514 2.700121 3.087185 3.627433 0.986592 3.227286 2.757388 3.038876 2.698622 1.728972 2.978566 3.240750 0.000000 2.912801 3.405081 3.318507 4.054696 1.726246 2.196161 3.211329 1.542488 2.991541 2.973599 3.077517 2.816605 2.013114 2.970676 3.571498 0.986505 0.000000 3.818104 4.864395 4.632781 3.708501 2.791712 1.882203 0.970867 4.709364 3.310802 5.741083 6.042455 2.908203 3.240455 5.193904 3.635986 4.124154 3.518608 0.000000 3.722287 4.619385 4.754782 3.381954 2.888908 2.109576 1.552286 5.020617 3.123167 5.771661 6.050794 3.303651 3.722044 5.095320 4.081012 4.593571 3.913741 0.976627 0.000000 3.633167 3.479319 4.890635 4.125927 2.765714 3.080407 3.281211 3.190393 0.970235 2.955910 3.366846 2.940946 3.034230 2.055566 3.734710 3.489163 3.080848 3.653653 3.304867 0.000000 2.692780 2.719310 3.920284 3.315320 1.797415 2.234189 3.003190 2.855591 1.523999 2.976625 3.179767 2.973794 2.855820 2.243352 3.881065 2.991450 2.366827 3.217947 2.973526 0.983487 0.000000 3.543337 3.737092 2.877003 4.899074 3.473882 4.164524 5.811893 3.213797 5.581721 4.151925 3.618419 5.565845 4.661750 4.585623 6.211340 3.016428 2.797549 5.862299 6.247989 5.374331 4.569014 0.000000 2.765155 3.169179 1.926430 4.050527 2.930462 3.582844 5.450351 3.559101 5.445567 4.491410 3.952848 5.531173 4.717948 4.735583 6.270270 3.254239 2.743765 5.352402 5.690547 5.174732 4.277024 0.972346 0.000000 3.630102 3.946159 3.229039 4.980523 3.161833 3.768941 5.141426 2.450561 4.963977 3.701067 3.383683 4.726637 3.789064 4.140375 5.314769 2.123893 2.079075 5.311942 5.773068 4.902356 4.150992 0.969691 1.537822 0.000000 3.713798 2.812673 3.862340 4.997937 3.891114 4.862825 6.447777 3.303763 5.012213 2.777576 1.813478 5.937699 5.209481 3.145027 6.646929 3.853490 3.603984 6.590151 6.593402 4.444391 3.944018 2.848156 3.074644 3.133205 0.000000 3.594427 3.035746 3.442561 4.970083 3.712680 4.641730 6.288990 3.103207 5.220932 3.113965 2.267087 5.825165 5.003579 3.577075 6.515444 3.461489 3.241213 6.410990 6.547245 4.776435 4.146348 1.906231 2.266296 2.298574 0.977496 0.000000 2.934514 1.879143 3.246854 4.129424 3.340864 4.315692 6.043040 3.535760 4.708266 3.089054 2.222120 5.801215 5.166354 3.165376 6.600784 3.971509 3.491205 6.074439 5.985010 4.031138 3.449417 3.050988 2.964598 3.360882 0.971268 1.520353 0.000000 3.575418 3.997988 4.891231 2.929408 3.288548 2.978859 3.247353 5.560711 3.286910 5.745451 5.894629 4.460505 4.819487 4.905716 5.299867 5.431190 4.657105 2.855606 1.926163 2.966816 2.814002 6.714072 6.106219 6.422446 6.312318 6.520688 5.551282 0.000000 3.520515 3.688905 4.912583 3.229225 3.076331 2.981847 3.219341 4.920030 2.499351 4.917979 5.123483 4.000952 4.332205 4.034865 4.840953 4.931799 4.237087 3.096875 2.281809 2.070921 2.106917 6.390216 5.891945 6.057173 5.716929 6.007437 5.019496 0.971902 0.000000 2.816163 3.312312 4.092839 1.994431 2.867532 2.660447 3.568201 5.484120 3.692039 5.713574 5.706393 4.828600 5.008424 4.949126 5.733850 5.324520 4.448700 3.034660 2.254104 3.233380 2.812932 6.173446 5.482886 6.000494 5.850528 6.016968 5.022497 0.971147 1.532829 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:.1988,-1.7308,-.1089;.9089,-1.5868,1.1161;1.1016,-2.2161,-1.0946;-.8566,-2.6607,.0768;-.3329,-.4298,-.4831;-1.1688,-.4817,-.9889;-2.7797,.9903,-1.2356;1.0954,2.2439,-.3307;-1.5881,1.8263,1.0605;1.5029,2.3794,1.414;2.1499,1.6407,1.467;-1.8519,2.6786,-.7977;-.9013,2.5464,-1.0569;.6782,2.0205,1.783;-2.0912,3.5667,-1.0744;.7171,1.9538,-1.1945;.4231,1.0312,-1.0064;-2.9328,.043,-1.3835;-3.2193,-.3161,-.5217;-1.1775,1.151,1.6233;-.788,.5327,.965;2.9234,-.0557,-1.6341;2.3424,-.8349,-1.6085;2.3245,.6935,-1.7767;3.1291,.1379,1.2;3.2707,.1039,.2334;2.4636,-.5555,1.3404;-3.0589,-1.1084,1.2266;-2.5437,-.405,1.656;-2.3955,-1.7756,.9857; 0.5251127 0.4454977 0.3389784 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= 3.60D-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= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50652993113 -1012.55071724093 -0.044187309800 -1012.55098657976 -0.000269338831 -1012.55140593524 -0.000419355481 -1012.55144247299 -0.000036537751 -1012.55144378596 -0.000001312969 -1012.55144399875 -0.000000212790 -1012.55144401750 -0.000000018752 -1012.55144401807 -0.000000000569 -1012.55144401822 -0.000000000152 -1012.55144402 10 1.009227363844e+03 -4.599751697714e+03 1.486957458674e+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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5.42409 5.42602 5.43560 5.43724 5.44287 5.44674 5.45551 5.46095 5.47082 5.48292 5.50922 5.52124 5.53474 5.53629 5.54122 5.54747 5.56409 5.57831 5.58535 5.58758 5.60261 5.60613 5.62614 5.63414 5.67739 5.68622 5.70716 5.71100 5.71992 5.72330 5.72896 5.72977 5.74397 5.75703 5.78642 5.79601 5.80210 5.81959 5.82402 5.84945 5.85803 5.86739 5.87834 5.88091 5.90957 5.91228 5.93599 5.95032 5.98971 6.00883 6.02728 6.05570 6.10478 6.26330 6.57772 6.60401 6.64545 6.66981 6.71647 6.74268 6.78135 6.78810 6.79110 6.81217 6.83197 6.85499 6.85994 6.90268 6.92704 6.99046 7.00147 7.02974 7.04407 7.06634 7.08860 7.10069 7.10404 7.12137 7.12468 7.13708 7.14664 7.15160 7.16698 7.17090 7.18937 7.19830 7.20762 7.22412 7.23225 7.25532 7.26346 7.28427 7.36174 7.48029 7.50037 7.53156 7.57845 7.58829 7.82471 8.16887 8.20350 14.44668 14.48087 14.48386 14.48640 14.48965 14.49481 14.50026 14.50418 14.50571 14.51053 14.51421 14.51525 14.52230 14.52938 14.53859 14.54940 14.56239 14.56290 14.57099 14.57605 14.57794 14.58379 14.59271 14.60085 14.62903 14.67640 14.73550 14.76244 14.79681 14.81033 14.81170 14.82333 14.83434 14.86033 14.87207 14.88094 15.12234 15.15861 15.18936 15.19273 15.19511 15.20450 15.20631 15.21890 15.22015 16.16188 19.48343 19.49175 19.50103 19.51248 19.53151 19.53616 19.54309 19.55012 19.58829 19.59321 19.65593 19.71122 19.71368 19.75064 19.78955 50.10997 50.14546 50.14592 50.15616 50.16365 50.17514 50.18479 50.21339 50.34242 67.12847 67.20327 67.21135 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 1.371173 -0.490325 -0.492140 -0.576034 -1.032756 0.363713 0.341894 0.399034 0.291289 -0.713691 0.397384 -0.671498 0.403188 0.297006 0.251941 -0.905175 0.535638 -0.739107 0.375735 -0.760984 0.437327 -0.600527 0.292944 0.283098 -0.666618 0.342026 0.296345 -0.623831 0.304583 0.288369 -1.00000 -2.2493 3.6581 -0.8269 4.3732 -120.7418 -98.8291 -100.6348 -10.6534 -0.6017 -5.6166 -14.0066 7.9061 6.1005 -10.6534 -0.6017 -5.6166 -8.9246 31.9373 1.4268 -30.5676 15.8196 -2.1574 -4.4242 -6.7938 -19.1827 -6.8819 -2475.6102 -1469.1396 -814.8205 -91.1959 -7.6433 -140.0584 -91.9698 6.2629 -15.7104 -566.7201 -604.3320 -401.4854 -10.7528 15.5513 -31.4665 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF34 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.551444 RMSD=4.969e-09 Dipole=1.42126,0.9601889,-0.1354257 Quadrupole=-1.3482719,0.7526123,0.5956597,11.1557048,-3.1923419,5.1131263 PG=C01 [X(B1F3H17O9)] 0 -0.8597623973 -1.2360898982 0.6976583294 0 -1.4945197811 -1.3292653763 -0.5727892127 0 -1.8401755461 -0.8742036526 1.6619157184 0 -0.3024557196 -2.4983323133 1.0279485869 0 0.1853215969 -0.2282229967 0.6119981073 0 0.9424249338 -0.4008818315 1.2071262001 0 3.0320451005 0.2636063668 1.0857571492 0 0.0095606685 2.4799199979 -0.7471367807 0 2.2065786463 0.4984557264 -1.4939090191 0 -0.3766996388 2.0480959321 -2.4480162651 0 -1.2760367582 1.6785996822 -2.3005100076 0 2.8829907041 1.8456398121 -0.0881398826 0 1.9769495026 2.2227384955 0.0705292179 0 0.2039681847 1.2733568782 -2.5355229469 0 3.4852614251 2.5918660739 -0.1438976148 0 0.2668829206 2.4397182901 0.2044584476 0 0.1371085107 1.4873690725 0.4266796001 0 2.7784212052 -0.5164222163 1.6051918377 0 2.8504436942 -1.2753302773 0.9947237932 0 1.5265289551 -0.1200339547 -1.8043276131 0 0.9413668304 -0.2056871777 -1.018519354 0 -2.5592310295 1.8496953808 1.0784088408 0 -2.3616808682 0.9661064813 1.4329515069 0 -1.6952917301 2.2833983508 1.0021788323 0 -2.7844096022 0.9437287475 -1.6124110885 0 -2.8859907071 1.3638793603 -0.7356826559 0 -2.4790354903 0.0503951741 -1.3842351257 0 2.2975648955 -2.5702131302 -0.3196994206 0 2.1084532572 -1.9595133299 -1.0517356224 0 1.4259533681 -2.755283453 0.0665251207