Gaussian 16 GINC-CIBELES2-005 LAMSABHI Optimization 9Agua-BF3 CONF35 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8002,-.8898,1.0389;-1.8033,-1.6043,.3702;-1.0417,-.9078,2.4055;.4518,-1.4602,.7702;-.8148,.5188,.5481;-1.398,.7535,-.277;.1202,1.0168,.4751;.058,.0303,3.6761;-.0586,3.3576,-2.415;1.0005,-1.7759,-1.2456;1.3628,1.6519,.3382;1.7253,1.4331,-.5401;1.8939,.8981,-2.2906;1.5622,-.0428,-2.304;1.963,1.2427,1.0176;2.7308,.905,-2.7592;-.2427,2.5381,-2.8797;.5671,1.9998,-2.7907;.7129,.6256,4.0644;.313,1.4964,4.018;.986,-1.5501,-2.1826;.0492,-1.6245,-2.4333;-2.0793,1.1231,-1.5322;-1.477,1.6858,-2.0759;-2.224,.3149,-2.0434;-1.8368,-1.6555,-2.3577;-1.9512,-1.8246,-1.4085;-2.379,-2.2954,-2.8223;2.7168,.3876,2.2243;2.6393,-.5411,1.9913;2.1043,.4994,2.983; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212035/Gau-17222.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212035/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF35/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF35 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 5 5 6 7 8 9 10 11 11 12 13 13 13 14 15 17 17 19 19 21 22 23 23 26 26 29 29 2 3 4 5 27 8 6 7 23 11 19 17 21 12 15 13 14 16 18 21 29 18 24 20 31 22 26 24 25 27 28 30 31 1.4014 1.3879 1.4017 1.4918 1.7983 1.9245 1.0373 1.0619 1.4752 1.4021 0.9664 0.96 0.964 0.9751 0.9946 1.8382 0.9977 0.9592 1.7957 1.6182 1.66 0.9764 1.7017 0.9593 1.7667 0.9727 1.8878 0.9874 0.9672 0.9709 0.9589 0.9606 0.9815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 3 7 7 12 11 12 12 12 14 14 16 9 9 18 8 8 20 10 10 14 21 6 6 24 22 22 27 2 15 15 30 1 1 1 1 1 1 2 3 5 5 5 8 11 11 11 12 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 22 23 23 23 26 26 26 27 29 29 29 3 4 5 4 5 5 27 8 6 7 7 19 12 15 15 13 14 16 18 16 18 18 18 24 24 20 31 31 14 22 22 26 24 25 25 27 28 28 26 30 31 31 109.7955 109.9045 108.5059 109.8071 109.5399 109.2656 126.3878 122.9778 118.7412 117.1805 109.5252 162.3123 108.4037 106.363 107.3749 163.1845 104.876 122.9011 91.0821 106.8744 109.2242 120.2783 105.5078 109.7592 106.4054 104.9032 104.1085 111.3162 106.6017 104.3049 113.2586 162.4034 109.2369 108.0295 106.0473 99.1926 123.8123 106.9105 159.3777 106.5651 102.704 104.3177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 13 11 13 17 19 5 5 13 11 13 17 19 6 7 14 15 18 24 31 6 7 14 15 18 24 31 23 11 21 29 17 23 29 23 11 21 29 17 23 29 10 4 5 1 1 7 1 10 4 5 1 1 7 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.1513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.1983 175.1703 169.4739 167.8057 171.8493 166.9114 185.7433 178.1433 182.1585 182.1145 177.2784 183.6936 177.0703 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 3 3 7 15 7 7 12 12 11 11 11 12 12 14 14 16 16 12 12 16 16 18 18 9 9 18 18 8 8 20 20 10 14 21 21 22 28 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 8 8 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 21 21 22 22 26 26 2 2 2 3 3 3 5 5 5 5 5 5 27 8 11 11 11 11 23 23 23 23 19 19 12 12 29 29 29 29 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 23 23 23 23 29 29 29 29 22 22 26 26 27 27 27 27 27 8 8 8 6 7 6 7 6 7 26 19 12 15 12 15 24 25 24 25 20 31 13 13 30 31 30 31 14 16 18 9 24 9 24 9 24 10 22 10 22 10 22 6 25 6 25 15 30 15 30 26 26 27 28 2 2 178.1933 -60.9199 58.5021 -177.0061 62.0484 -57.9483 -9.8238 -145.068 -129.6747 95.0811 109.998 -25.2462 -22.5351 12.4966 86.2007 -28.7273 -52.0032 -166.9311 -133.4441 -19.7365 2.3734 116.081 75.6717 -41.3778 18.8242 133.3569 56.4885 -51.3031 -57.3177 -165.1093 -58.614 179.4098 51.6143 45.131 -68.3353 149.9962 36.53 -84.0783 162.4554 -16.6862 96.3606 114.5665 -132.3868 -111.9774 1.0694 -66.1469 179.9781 46.0432 -67.8318 72.0401 -36.2429 -38.1462 -146.4292 25.9874 -89.5144 -21.6172 -139.2 56.0727 -174.2554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1091.0528573349 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.69D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 37 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00057 0.00189 0.00307 0.00408 0.00542 0.00594 0.00698 0.00712 0.00849 0.01001 0.01152 0.01310 0.01484 0.01609 0.01856 0.01996 0.02310 0.02337 0.02586 0.02833 0.03079 0.03148 0.03559 0.03823 0.03981 0.04138 0.04549 0.04794 0.04895 0.05054 0.05350 0.05637 0.05813 0.05971 0.06307 0.06403 0.07104 0.07259 0.07678 0.07745 0.08047 0.08445 0.08463 0.08639 0.09195 0.09337 0.09812 0.10076 0.10425 0.10725 0.11931 0.12558 0.12781 0.13401 0.13700 0.14048 0.14257 0.15190 0.16530 0.17790 0.19764 0.20298 0.21849 0.28521 0.34194 0.38820 0.39833 0.42973 0.46053 0.46739 0.48405 0.49025 0.50561 0.50906 0.51612 0.52193 0.53247 0.53733 0.54447 0.55318 0.55389 0.55555 0.55643 0.55680 0.61024 0.88946 -9.32179847e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.65598 2.62877 2.69134 2.82130 3.41293 3.50827 1.94586 1.97871 2.85277 2.75602 1.83444 1.81708 1.83399 1.84379 1.87295 3.52510 1.88347 1.81840 3.41440 3.13447 3.24068 1.84977 3.29736 1.81660 3.44940 1.83837 3.65139 1.85961 1.83569 1.84191 1.81817 1.82463 1.84989 1.94358 1.91123 1.88304 1.91024 1.91467 1.90048 2.22881 2.27455 2.03586 2.02982 1.90934 2.82545 1.92526 1.83681 1.86790 2.83558 1.76453 2.14617 1.65582 1.86534 1.86101 2.12600 1.86447 2.09823 1.88674 1.85686 1.80536 2.21241 1.91218 1.82044 2.08497 2.76136 1.94895 1.91403 1.86794 1.77427 2.20432 1.87128 2.68763 1.80023 1.88632 1.80997 3.09258 3.11245 3.00486 2.88407 2.88652 2.99156 2.80668 3.20742 3.11581 3.18341 3.13544 3.23291 3.22693 3.17688 -3.05848 -0.94340 1.12264 3.03537 0.91971 -1.16447 -0.29504 -2.58996 -2.41515 1.57311 1.77788 -0.51704 -0.49394 -0.30172 1.63312 -0.36825 -0.70274 -2.70411 -2.36837 -0.31802 -0.04830 2.00205 2.39943 0.03673 0.02320 2.01258 0.79009 -1.08070 -1.20065 -3.07145 -0.74871 -2.82001 1.13664 1.10366 -1.13500 2.88452 0.64586 -1.27020 2.77433 -0.23785 1.82037 2.01059 -2.21438 -1.92892 0.12930 -1.40513 2.83581 0.70202 -1.34022 1.10853 -0.71542 -0.95550 -2.77946 0.42895 -1.71326 -0.38669 -2.51202 0.92322 -3.01832 0.00001 0.00004 -0.00003 0.00006 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00000 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00004 -0.00002 0.00003 0.00004 -0.00003 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00004 0.00004 0.00000 -0.00000 0.00000 -0.00001 -0.00007 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00002 0.00025 0.00001 0.00002 0.00003 0.00004 0.00000 0.00002 0.00003 0.00005 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3.29749 1.81661 3.44936 1.83837 3.65150 1.85962 1.83571 1.84192 1.81818 1.82464 1.84991 1.94359 1.91132 1.88301 1.91029 1.91459 1.90042 2.22912 2.27463 2.03584 2.02990 1.90935 2.82544 1.92529 1.83649 1.86793 2.83533 1.76474 2.14589 1.65602 1.86537 1.86101 2.12591 1.86441 2.09794 1.88669 1.85686 1.80521 2.21218 1.91176 1.82046 2.08502 2.76160 1.94892 1.91399 1.86793 1.77408 2.20425 1.87131 2.68724 1.80032 1.88637 1.80997 3.09249 3.11246 3.00491 2.88422 2.88638 2.99161 2.80679 3.20736 3.11585 3.18337 3.13543 3.23292 3.22681 3.17698 -3.05848 -0.94326 1.12275 3.03518 0.91937 -1.16473 -0.29488 -2.58988 -2.41495 1.57323 1.77809 -0.51691 -0.49464 -0.30074 1.63299 -0.36826 -0.70294 -2.70419 -2.36826 -0.31798 -0.04810 2.00217 2.39838 0.03606 0.02342 2.01245 0.79009 -1.08076 -1.20059 -3.07144 -0.74886 -2.82021 1.13658 1.10310 -1.13509 2.88421 0.64603 -1.27052 2.77448 -0.23776 1.82018 2.01050 -2.21474 -1.92911 0.12884 -1.40492 2.83605 0.70191 -1.34030 1.10870 -0.71536 -0.95506 -2.77913 0.42866 -1.71304 -0.38699 -2.51211 0.92380 -3.01793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.000533 0.000189 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.647451e-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 2 3 5 5 6 7 8 9 10 11 11 12 13 13 13 14 15 17 17 19 19 21 22 23 23 26 26 29 29 2 3 4 5 27 8 6 7 23 11 19 17 21 12 15 13 14 16 18 21 29 18 24 20 31 22 26 24 25 27 28 30 31 1.4055 1.3911 1.4242 1.493 1.806 1.8565 1.0297 1.0471 1.5096 1.4584 0.9707 0.9616 0.9705 0.9757 0.9911 1.8654 0.9967 0.9623 1.8068 1.6587 1.7149 0.9789 1.7449 0.9613 1.8253 0.9728 1.9322 0.9841 0.9714 0.9747 0.9621 0.9656 0.9789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 3 7 7 12 11 12 12 12 14 14 16 9 9 18 8 8 20 10 10 14 21 6 6 24 22 22 27 2 15 15 30 1 1 1 1 1 1 2 3 5 5 5 8 11 11 11 12 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 22 23 23 23 26 26 26 27 29 29 29 3 4 5 4 5 5 27 8 6 7 7 19 12 15 15 13 14 16 18 16 18 18 18 24 24 20 31 31 14 22 22 26 24 25 25 27 28 28 26 30 31 31 111.3588 109.5052 107.8902 109.4486 109.7023 108.8893 127.7014 130.3223 116.6463 116.3003 109.3971 161.8866 110.3091 105.2417 107.023 162.4667 101.1002 122.9664 94.8716 106.8763 106.6282 121.8106 106.8261 120.2199 108.1022 106.3903 103.4397 126.762 109.5599 104.3035 119.4598 158.2143 111.6667 109.6659 107.025 101.6585 126.2982 107.2164 153.9897 103.1458 108.0779 103.7039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 13 11 13 17 19 5 5 13 11 13 17 6 7 14 15 18 24 31 6 7 14 15 18 24 23 11 21 29 17 23 29 23 11 21 29 17 23 10 4 5 1 1 7 1 10 4 5 1 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.1918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.33 172.166 165.2453 165.3856 171.404 160.8111 183.7714 178.5228 182.3961 179.6475 185.2321 184.8896 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 3 3 7 15 7 7 12 12 11 11 11 12 12 14 14 16 16 12 12 16 16 18 18 9 9 18 18 8 8 20 20 10 14 21 21 22 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 8 8 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 21 21 22 22 26 2 2 2 3 3 3 5 5 5 5 5 5 27 8 11 11 11 11 23 23 23 23 19 19 12 12 29 29 29 29 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 23 23 23 23 29 29 29 29 22 22 26 26 27 27 27 27 8 8 8 6 7 6 7 6 7 26 19 12 15 12 15 24 25 24 25 20 31 13 13 30 31 30 31 14 16 18 9 24 9 24 9 24 10 22 10 22 10 22 6 25 6 25 15 30 15 30 26 26 27 28 2 -175.238 -54.0527 64.3226 173.9138 52.6955 -66.7193 -16.9044 -148.3936 -138.378 90.1328 101.8647 -29.6245 -28.3009 -17.2872 93.5706 -21.0992 -40.2643 -154.9341 -135.6975 -18.2214 -2.7671 114.709 137.4774 2.1043 1.329 115.3124 45.2688 -61.9197 -68.7924 -175.9809 -42.8979 -161.5744 65.1248 63.235 -65.0305 165.2709 37.0053 -72.777 158.9574 -13.6279 104.2993 115.1981 -126.8748 -110.5187 7.4085 -80.5082 162.4801 40.2225 -76.7892 63.5142 -40.9907 -54.7463 -159.2512 24.577 -98.1627 -22.156 -143.928 52.8964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0337279478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8001,-.8898,1.0389;-1.8033,-1.6043,.3702;-1.0417,-.9078,2.4055;.4518,-1.4602,.7702;-.8148,.5188,.5481;-1.398,.7535,-.277;.1203,1.0168,.4751;.058,.0303,3.6761;-.0586,3.3576,-2.415;1.0005,-1.7759,-1.2456;1.3628,1.6519,.3382;1.7253,1.4331,-.5401;1.8939,.8981,-2.2906;1.5622,-.0428,-2.304;1.963,1.2427,1.0176;2.7308,.905,-2.7592;-.2427,2.5381,-2.8797;.5671,1.9999,-2.7907;.7129,.6256,4.0644;.313,1.4964,4.018;.986,-1.5501,-2.1826;.0492,-1.6245,-2.4333;-2.0793,1.1231,-1.5322;-1.477,1.6858,-2.0759;-2.224,.3149,-2.0434;-1.8368,-1.6555,-2.3577;-1.9512,-1.8246,-1.4085;-2.379,-2.2954,-2.8223;2.7168,.3876,2.2243;2.6393,-.5411,1.9913;2.1043,.4994,2.983; 0.000000 1.401437 0.000000 1.387937 2.282076 0.000000 1.401685 2.294843 2.282442 0.000000 1.491785 2.348744 2.353042 2.360083 0.000000 2.188513 2.478416 3.175383 3.068982 1.037300 0.000000 2.190986 3.252943 2.963281 2.516449 1.061934 1.714647 0.000000 2.921969 4.131053 1.924503 3.289420 3.284007 4.274341 3.350157 0.000000 5.524470 5.951636 6.511335 5.798010 4.172570 3.625758 3.723368 6.941559 0.000000 3.040716 3.240566 4.272497 2.112875 3.431946 3.617793 3.396270 5.326627 5.370472 0.000000 3.410259 4.541871 4.075245 3.271348 2.463739 2.967758 1.402143 3.933630 3.536890 3.793359 0.000000 3.777176 4.744012 4.670413 3.421953 2.910719 3.207160 1.944231 4.745931 3.225063 3.364601 0.975069 0.000000 4.641118 5.197230 5.825157 4.124304 3.941981 3.861572 3.287679 6.302755 3.142738 3.006745 2.785859 1.838165 0.000000 4.180062 4.573442 5.450490 3.562704 3.755008 3.674963 3.305315 6.166750 3.768560 2.107003 3.145302 2.305630 0.997709 0.000000 3.490436 4.765493 3.947037 3.106518 2.908723 3.634763 1.934179 3.488018 4.510213 3.893626 0.994619 1.587215 3.326835 3.584125 0.000000 5.487658 6.053744 6.647726 4.821305 4.864030 4.819832 4.157882 7.022946 3.730188 3.531611 3.467477 2.492852 0.959180 1.571949 3.868857 0.000000 5.236060 5.491484 6.359701 5.458036 4.019238 3.360505 3.701382 7.025467 0.959962 4.777682 3.703756 3.250803 2.757124 3.201597 4.661763 3.394591 0.000000 4.988530 5.347909 6.167948 4.966434 3.905230 3.425411 3.439674 6.779211 1.541480 4.102633 3.247223 2.593825 1.795665 2.323710 4.126164 2.425134 0.976426 0.000000 3.706696 4.995119 2.860376 3.907663 3.835327 4.829110 3.658917 0.966448 7.073996 5.834836 3.919220 4.783159 6.469552 6.459420 3.350598 7.121219 7.265755 6.993046 0.000000 3.975978 5.234503 3.196167 4.394115 3.777294 4.682615 3.580454 1.526854 6.707132 6.235822 3.829786 4.772335 6.531146 6.625482 3.433542 7.219860 6.998021 6.832064 0.959350 0.000000 3.742236 3.781537 5.057176 3.002164 3.870432 3.823757 3.794987 6.138658 5.023007 0.964005 4.092617 3.484780 2.613329 1.618246 4.358411 3.066610 4.325357 3.625920 6.620679 6.941311 0.000000 3.649255 3.360293 5.011759 3.232941 3.772132 3.521139 3.929397 6.329523 4.983276 1.529281 4.487957 3.967647 3.128369 2.192680 4.877735 3.700733 4.196566 3.678535 6.908216 7.171392 0.972650 0.000000 3.506921 3.336737 4.550479 4.287278 2.508334 1.475216 2.979695 5.734849 3.139426 4.239252 3.953029 3.944054 4.051205 3.900744 4.780817 4.968927 2.681608 3.058778 6.274243 6.055389 4.118855 3.590446 0.000000 4.097987 4.112701 5.196060 4.660192 2.947105 2.027598 3.083170 6.179128 2.218558 4.337097 3.727382 3.560490 3.468350 3.503840 4.647516 4.333815 1.701743 2.188134 6.604743 6.354174 4.067987 3.662591 0.987430 0.000000 3.602689 3.112204 4.762988 4.269363 2.956932 1.998714 3.511575 6.164521 3.753055 3.924971 4.508348 4.371209 4.166351 3.812037 5.268954 5.040899 3.093115 3.344820 6.784368 6.676346 3.715078 3.013385 0.967163 1.561541 0.000000 3.632808 2.728505 4.886616 3.880675 3.770337 3.213198 4.358396 6.545078 5.319435 3.049848 5.333306 5.052849 4.521436 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1.936974 0.000000 2.888227 1.806045 4.063255 3.241148 3.333719 2.913736 4.076794 5.810866 5.902749 2.959932 5.259358 5.210078 5.072099 4.280001 5.579601 5.841366 5.073227 5.065200 6.634429 7.231849 3.098304 2.333391 2.935118 3.658991 2.234291 0.974695 0.000000 4.425156 3.350510 5.621260 4.600276 4.713590 4.106538 5.360431 7.358260 6.258725 3.803076 6.408089 6.174796 5.590076 4.768124 6.801704 6.243266 5.357264 5.428281 8.163311 8.773336 3.574810 2.619219 3.595640 4.129546 2.652215 0.962134 1.559124 0.000000 3.725167 5.058553 3.752578 2.988539 3.853029 4.735721 3.187486 3.039042 6.725588 3.949909 2.685214 3.148426 4.563867 4.493782 1.714896 4.940659 6.441414 5.777008 2.768245 3.469253 4.675048 5.386598 6.067159 6.168000 6.386069 6.542992 6.113037 7.416240 0.000000 3.204589 4.434293 3.358476 2.229835 3.638881 4.490727 3.158741 3.025281 6.827878 3.254404 2.988510 3.330785 4.488074 4.208587 2.150889 4.896277 6.414248 5.754360 2.994380 3.839452 4.069224 4.751640 5.801738 5.990792 5.986232 5.893476 5.434704 6.719806 0.965553 0.000000 3.708902 5.080277 3.379255 3.257329 3.911367 4.888253 3.378470 2.257853 7.190218 4.568206 3.108194 3.777091 5.344706 5.271993 2.222838 5.803052 6.952292 6.382108 1.825346 2.521179 5.363749 5.977390 6.320639 6.520891 6.696474 6.910913 6.370228 7.776682 0.978917 1.529187 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9939,-1.2535,-.1219;-.2623,-2.4496,-.0243;-2.2935,-1.4887,-.5586;-1.0296,-.6128,1.1496;-.2902,-.3633,-1.0921;.687,-.6016,-1.3126;-.366,.6661,-.9164;-3.7332,-.3286,-.7257;3.3726,2.1982,-2.0987;.6047,-.1635,1.9565;-.4505,2.0919,-.6211;.3222,2.3756,-.0973;1.9367,2.3704,.8371;1.8569,1.5216,1.3533;-1.2473,2.1908,-.0399;2.1804,3.0575,1.4652;3.384,1.566,-1.3743;2.9512,2.001,-.6117;-4.3102,.446,-.6279;-4.6618,.6345,-1.5025;1.5427,.0587,2.0692;2.0159,-.7347,1.7642;2.1525,-.8505,-1.576;2.6691,-.0129,-1.5752;2.5201,-1.4121,-.8739;2.3262,-2.3769,.7945;1.4157,-2.6696,.6064;2.8116,-3.1438,1.1137;-2.603,1.922,.9752;-2.3335,1.1609,1.5047;-3.332,1.5737,.4226; 0.5827854 0.3711647 0.2979248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.50D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 1.51517087e+00 5.32560633e-01 3.24540260e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.002207542 0.002723412 0.001586676 -0.005004784 -0.002147301 -0.006664926 0.001088506 0.001756889 0.007821006 0.008362554 -0.001773292 -0.004201913 -0.000740025 0.002402138 -0.000911008 0.002173693 -0.001710299 0.003408751 -0.003152619 -0.002662859 0.000168860 -0.004443601 -0.003421560 -0.002285358 0.000880263 0.003265438 0.000216065 -0.000282281 -0.001463643 0.005635558 0.001130252 0.002336356 -0.000022986 0.001123182 0.000078662 -0.001523257 -0.001663787 0.002586224 0.001474203 0.000600197 -0.001412280 -0.000704259 0.001154908 0.000377579 -0.000572950 0.002838918 0.000136777 -0.001683801 -0.002478269 -0.000201657 -0.000455292 0.002893848 -0.000872811 0.000280702 0.003813977 0.000025614 0.000534643 -0.001953472 0.003203718 0.001175319 0.000894742 0.000970089 -0.001486787 -0.002791023 -0.000927648 -0.001204997 -0.001530880 0.000623911 -0.000113423 -0.000519168 0.000109514 -0.000988823 -0.000751359 -0.002698456 -0.002312581 0.002557069 0.004322231 -0.001106446 -0.001139428 -0.001474365 0.005009919 -0.001930565 -0.002240138 -0.001933096 0.001106667 0.002263515 -0.000538202 0.000082304 -0.003725000 -0.000736974 -0.000112275 -0.000450758 0.002135379 0.008362554 0.002494490 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99309348695 -1012.99309450277 -0.000001015820 -1012.99309450204 0.000000000729 -1012.99309451604 -0.000000014003 -1012.99309451643 -0.000000000389 -1012.99309451644 -0.000000000007 -1012.99309452 6 1.009882955099e+03 -4.581737439905e+03 1.468898824845e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28890.800S Fri Sep 30 00:09:39 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.041924 -0.438103 -0.361388 -0.424121 -0.986788 0.559937 0.539094 0.291025 0.251955 0.265154 -0.778914 0.381687 -0.762825 0.412730 0.452574 0.308649 -0.614417 0.368367 -0.559740 0.253246 -0.575405 0.353952 -0.686840 0.423701 0.317083 -0.658857 0.290652 0.318980 -0.641503 0.258272 0.399921 -0.00000 -24.66357 -24.66312 -24.65563 -19.16963 -19.16740 -19.15700 -19.14438 -19.14135 -19.13803 -19.13717 -19.13426 -19.12483 -6.88127 -1.21866 -1.17702 -1.17277 -1.06999 -1.05932 -1.05007 -1.03689 -1.03097 -1.02770 -1.02313 -1.02012 -1.00828 -0.60799 -0.59261 -0.58700 -0.57468 -0.56035 -0.55772 -0.55540 -0.55197 -0.54876 -0.54143 -0.52952 -0.51831 -0.51349 -0.45892 -0.45314 -0.44851 -0.43647 -0.43243 -0.42565 -0.42276 -0.41370 -0.40730 -0.40619 -0.39984 -0.38885 -0.38549 -0.37954 -0.37347 -0.36283 -0.35494 -0.34332 -0.33966 -0.33819 -0.33381 -0.33224 -0.31714 -0.02051 0.00023 0.00825 0.02578 0.04245 0.04905 0.05710 0.06760 0.08604 0.09028 0.09765 0.09975 0.10909 0.11921 0.12427 0.12921 0.13627 0.13931 0.14459 0.14920 0.15756 0.16283 0.16512 0.16952 0.17558 0.18007 0.18240 0.18895 0.19958 0.20135 0.20520 0.20624 0.21689 0.22118 0.22832 0.23355 0.23514 0.23861 0.24409 0.24748 0.25072 0.25270 0.26330 0.26602 0.27111 0.27334 0.27737 0.28127 0.28944 0.29313 0.29703 0.30664 0.31535 0.32115 0.33137 0.33329 0.34798 0.35385 0.36520 0.37314 0.37830 0.38270 0.39088 0.39698 0.40971 0.42098 0.42311 0.44109 0.46122 0.47137 0.48142 0.48742 0.49671 0.50355 0.50748 0.52609 0.53582 0.53853 0.55064 0.56227 0.56979 0.57555 0.58359 0.58851 0.59768 0.60676 0.61540 0.62296 0.63446 0.63638 0.63919 0.65939 0.66879 0.68412 0.70508 0.78338 0.90853 0.92438 0.94134 0.94438 0.95783 0.95968 0.97075 0.97830 0.99260 0.99598 1.01112 1.01481 1.01720 1.02046 1.02650 1.04065 1.04460 1.05497 1.06041 1.07025 1.07176 1.07764 1.08843 1.09521 1.10580 1.11976 1.13375 1.16270 1.18752 1.22463 1.24718 1.25140 1.25929 1.27476 1.27781 1.29164 1.29692 1.30994 1.31458 1.32140 1.33140 1.33368 1.34999 1.35564 1.36347 1.36967 1.37595 1.39182 1.39558 1.39994 1.40667 1.42371 1.43101 1.43209 1.44750 1.45279 1.46118 1.48638 1.49272 1.49396 1.50221 1.52843 1.53454 1.54848 1.55896 1.56912 1.58382 1.60902 1.61375 1.61918 1.63338 1.64718 1.66783 1.69051 1.70166 1.71292 1.71509 1.72276 1.75683 1.77863 1.78903 1.80186 1.81524 1.85584 1.89537 1.97860 1.99188 2.00112 2.00450 2.01245 2.02640 2.06028 2.10485 2.14106 2.14555 2.21708 2.22511 2.23557 2.24303 2.26622 2.27286 2.29406 2.30783 2.30872 2.34025 2.34733 2.37286 2.37535 2.41515 2.43787 2.46244 2.46643 2.48980 2.51979 2.56896 2.62474 2.64488 2.65286 2.67124 2.68498 2.69706 2.71386 2.74948 2.77845 2.81445 2.82157 2.87711 2.89827 3.04460 3.05803 3.09139 3.09815 3.10743 3.10895 3.12023 3.12733 3.13659 3.14579 3.15596 3.16440 3.17427 3.18396 3.19294 3.23508 3.23968 3.27857 3.28683 3.28982 3.30036 3.30519 3.30883 3.31358 3.34378 3.35425 3.47465 3.63551 3.66549 3.67822 3.69179 3.70116 3.71434 3.71743 3.73448 3.77282 3.78440 3.79879 3.80693 3.81646 3.82728 3.84919 3.86922 3.87057 3.87961 3.89323 3.90153 3.90740 3.91585 3.91927 3.93263 3.93731 3.95123 3.96662 4.07864 4.22613 4.24083 4.36757 4.64650 4.66271 4.95661 4.96848 4.97226 4.98147 5.00608 5.01875 5.02943 5.07627 5.09966 5.34231 5.36567 5.36888 5.37079 5.38458 5.41164 5.43120 5.45955 5.58247 5.62022 5.62516 5.63409 5.63904 5.65178 5.66414 5.68994 5.70716 5.81901 6.32559 6.32698 6.38951 6.41920 6.43480 6.47531 6.52393 6.61824 6.71464 14.55227 49.86006 49.87244 49.87864 49.88083 49.89710 49.91006 49.92516 49.94470 49.96803 66.82184 66.84409 66.84964 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.028871 -0.415891 -0.348529 -0.437192 -0.933829 0.543629 0.536069 0.290952 0.268553 0.255233 -0.742818 0.374701 -0.725089 0.387432 0.411194 0.305069 -0.646710 0.370856 -0.599921 0.272134 -0.563178 0.343910 -0.684565 0.411850 0.328102 -0.668225 0.291010 0.323358 -0.610466 0.254643 0.378847 -0.00000 1.45726837e+00 3.14359830e-01 8.49569367e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7040 0.7990 0.2159 3.7954 -79.0436 -71.9278 -80.5084 -0.0730 10.0908 -6.3135 -1.8836 5.2322 -3.3485 -0.0730 10.0908 -6.3135 -2.0120 -13.5480 -10.4512 75.4286 -6.9914 -29.2033 -7.3486 12.6388 20.1858 -5.4224 -2538.7992 -1159.6966 -669.6653 -53.7138 223.7721 22.3167 -40.2792 -2.1752 -35.4989 -512.5282 -421.2955 -285.0070 -96.4970 62.6186 50.9920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9930945 8.24E-9 2.035E-5 -4.6058873,3.0761867,1.5297006,5.9171538,-3.1190305,5.3586458 C01 [X(B1F3H18O9)] 0.002362 0.2948295 -1.4638104 0.000037161 -0.000106998 -0.000032591 -0.000007121 0.000013822 -0.000002475 -0.000003107 0.000013920 0.000038296 -0.000020413 0.000029564 0.000015447 -0.000020212 0.000056649 -0.000012486 0.000011371 -0.000007465 0.000017467 0.000016589 -0.000002719 0.000003707 -0.000015333 -0.000002207 -0.000004258 -0.000004968 0.000013829 0.000007501 -0.000000207 0.000007217 0.000023133 -0.000006889 0.000040549 -0.000021737 0.000016784 -0.000008974 -0.000004069 -0.000023246 0.000023279 -0.000003942 -0.000006056 -0.000010140 0.000013662 -0.000004053 -0.000029484 0.000019495 0.000013745 0.000004281 -0.000004505 -0.000008792 -0.000003442 -0.000022438 0.000027307 -0.000012075 0.000006316 0.000013900 -0.000010291 0.000001568 -0.000002944 0.000012870 0.000006550 0.000011927 -0.000014423 -0.000048183 -0.000003001 0.000001187 0.000021119 -0.000012140 0.000007646 0.000004795 0.000005794 0.000004199 0.000000356 0.000000645 -0.000017926 -0.000014077 0.000012114 0.000029091 -0.000019272 -0.000016674 -0.000029469 0.000020626 -0.000004299 -0.000010112 -0.000008616 0.000013565 0.000010823 -0.000004555 -0.000008180 -0.000008967 -0.000009803 -0.000013268 0.000005765 0.000012968 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8441,-.7511,1.071;-1.872,-1.4777,.4459;-1.0228,-.7045,2.4498;.4119,-1.354,.7758;-.8579,.6343,.5146;-1.3713,.7727,-.3672;.0675,1.1208,.4582;.079,-.0274,3.7818;-.1798,3.416,-3.0622;.9082,-1.5194,-1.0271;1.3756,1.7564,.3492;1.7498,1.6109,-.54;1.9687,1.0646,-2.3101;1.6224,.1309,-2.267;1.9551,1.2717,.9907;2.8269,1.0245,-2.7435;-.2523,2.4634,-3.1718;.6238,2.0855,-2.9533;.86,.3056,4.2524;.5651,1.0636,4.7649;.9594,-1.3628,-1.9835;.0629,-1.5575,-2.3072;-2.0167,.9944,-1.7138;-1.4639,1.5679,-2.2916;-2.1189,.1437,-2.1714;-1.8565,-1.7737,-2.2538;-2.0127,-1.9116,-1.3016;-2.3682,-2.438,-2.7255;2.614,.1579,2.1159;2.2739,-.6919,1.8086;2.1635,.2912,2.9747; Gaussian 16 GINC-CIBELES2-005 LAMSABHI Optimization 9Agua-BF3 CONF35 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8441,-.7511,1.071;-1.872,-1.4777,.4459;-1.0228,-.7045,2.4498;.4119,-1.354,.7758;-.8579,.6343,.5146;-1.3713,.7727,-.3672;.0675,1.1208,.4582;.079,-.0274,3.7818;-.1798,3.416,-3.0622;.9082,-1.5194,-1.0271;1.3756,1.7564,.3492;1.7498,1.6109,-.54;1.9687,1.0646,-2.3101;1.6224,.1309,-2.267;1.9551,1.2717,.9907;2.8269,1.0245,-2.7435;-.2523,2.4634,-3.1718;.6238,2.0855,-2.9533;.86,.3056,4.2524;.5651,1.0636,4.7649;.9594,-1.3628,-1.9835;.0629,-1.5575,-2.3072;-2.0167,.9944,-1.7138;-1.4639,1.5679,-2.2916;-2.1189,.1437,-2.1714;-1.8565,-1.7737,-2.2538;-2.0127,-1.9116,-1.3016;-2.3682,-2.438,-2.7255;2.614,.1579,2.1159;2.2739,-.6919,1.8086;2.1635,.2912,2.9747; Optimization 9Agua-BF3 CONF35 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF35/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 2 3 5 5 6 7 8 9 10 11 11 12 13 13 13 14 15 17 17 19 19 21 22 23 23 26 26 29 29 2 3 4 5 27 8 6 7 23 11 19 17 21 12 15 13 14 16 18 21 29 18 24 20 31 22 26 24 25 27 28 30 31 1.4055 1.3911 1.4242 1.493 1.806 1.8565 1.0297 1.0471 1.5096 1.4584 0.9707 0.9616 0.9705 0.9757 0.9911 1.8654 0.9967 0.9623 1.8068 1.6587 1.7149 0.9789 1.7449 0.9613 1.8253 0.9728 1.9322 0.9841 0.9714 0.9747 0.9621 0.9656 0.9789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 6 3 7 7 12 11 12 12 12 14 14 16 9 9 18 8 8 20 10 10 14 21 6 6 24 22 22 27 2 15 15 30 1 1 1 1 1 1 2 3 5 5 5 8 11 11 11 12 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 22 23 23 23 26 26 26 27 29 29 29 3 4 5 4 5 5 27 8 6 7 7 19 12 15 15 13 14 16 18 16 18 18 18 24 24 20 31 31 14 22 22 26 24 25 25 27 28 28 26 30 31 31 111.3588 109.5052 107.8902 109.4486 109.7023 108.8893 127.7014 130.3223 116.6463 116.3003 109.3971 161.8866 110.3091 105.2417 107.023 162.4667 101.1002 122.9664 94.8716 106.8763 106.6282 121.8106 106.8261 120.2199 108.1022 106.3903 103.4397 126.762 109.5599 104.3035 119.4598 158.2143 111.6667 109.6659 107.025 101.6585 126.2982 107.2164 153.9897 103.1458 108.0779 103.7039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 13 11 13 17 19 5 5 13 11 13 17 19 6 7 14 15 18 24 31 6 7 14 15 18 24 31 23 11 21 29 17 23 29 23 11 21 29 17 23 29 10 4 5 1 1 7 1 10 4 5 1 1 7 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.1918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.33 172.166 165.2453 165.3856 171.404 160.8111 183.7714 178.5228 182.3961 179.6475 185.2321 184.8896 182.0217 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 3 3 7 15 7 7 12 12 11 11 11 12 12 14 14 16 16 12 12 16 16 18 18 9 9 18 18 8 8 20 20 10 14 21 21 22 28 1 1 1 1 1 1 1 1 1 1 1 1 2 3 5 5 5 5 5 5 5 5 8 8 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 21 21 22 22 26 26 2 2 2 3 3 3 5 5 5 5 5 5 27 8 11 11 11 11 23 23 23 23 19 19 12 12 29 29 29 29 13 13 13 17 17 17 17 17 17 21 21 21 21 21 21 23 23 23 23 29 29 29 29 22 22 26 26 27 27 27 27 27 8 8 8 6 7 6 7 6 7 26 19 12 15 12 15 24 25 24 25 20 31 13 13 30 31 30 31 14 16 18 9 24 9 24 9 24 10 22 10 22 10 22 6 25 6 25 15 30 15 30 26 26 27 28 2 2 -175.238 -54.0527 64.3226 173.9138 52.6955 -66.7193 -16.9044 -148.3936 -138.378 90.1328 101.8647 -29.6245 -28.3009 -17.2872 93.5706 -21.0992 -40.2643 -154.9341 -135.6975 -18.2214 -2.7671 114.709 137.4774 2.1043 1.329 115.3124 45.2688 -61.9197 -68.7924 -175.9809 -42.8979 -161.5744 65.1248 63.235 -65.0305 165.2709 37.0053 -72.777 158.9574 -13.6279 104.2993 115.1981 -126.8748 -110.5187 7.4085 -80.5082 162.4801 40.2225 -76.7892 63.5142 -40.9907 -54.7463 -159.2512 24.577 -98.1627 -22.156 -143.928 52.8964 -172.937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00032 0.00054 0.00062 0.00076 0.00094 0.00206 0.00231 0.00283 0.00320 0.00354 0.00477 0.00496 0.00533 0.00550 0.00650 0.00728 0.00820 0.00871 0.00879 0.00961 0.00996 0.01072 0.01168 0.01216 0.01276 0.01409 0.01441 0.01516 0.01570 0.01601 0.01699 0.01761 0.01836 0.01904 0.02090 0.02271 0.02318 0.02462 0.02577 0.02743 0.02805 0.02967 0.03227 0.03506 0.03633 0.04123 0.04490 0.04954 0.05274 0.05622 0.06273 0.06506 0.06956 0.07331 0.07584 0.07770 0.08655 0.08833 0.08995 0.10024 0.10545 0.15720 0.17235 0.21328 0.25043 0.26579 0.29193 0.32158 0.36173 0.38749 0.43022 0.43278 0.45973 0.46965 0.47022 0.47937 0.49088 0.49327 0.49850 0.50003 0.50238 0.52628 0.53961 0.54113 0.54169 0.54308 Angle between quadratic step and forces= 77.33 degrees. 1 2 3 0.00111052 0.00000176 0.00000000 0.00000253 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 2.65598 2.62877 2.69134 2.82130 3.41293 3.50827 1.94586 1.97871 2.85277 2.75602 1.83444 1.81708 1.83399 1.84379 1.87295 3.52510 1.88347 1.81840 3.41440 3.13447 3.24068 1.84977 3.29736 1.81660 3.44940 1.83837 3.65139 1.85961 1.83569 1.84191 1.81817 1.82463 1.84989 1.94358 1.91123 1.88304 1.91024 1.91467 1.90048 2.22881 2.27455 2.03586 2.02982 1.90934 2.82545 1.92526 1.83681 1.86790 2.83558 1.76453 2.14617 1.65582 1.86534 1.86101 2.12600 1.86447 2.09823 1.88674 1.85686 1.80536 2.21241 1.91218 1.82044 2.08497 2.76136 1.94895 1.91403 1.86794 1.77427 2.20432 1.87128 2.68763 1.80023 1.88632 1.80997 3.09258 3.11245 3.00486 2.88407 2.88652 2.99156 2.80668 3.20742 3.11581 3.18341 3.13544 3.23291 3.22693 3.17688 -3.05848 -0.94340 1.12264 3.03537 0.91971 -1.16447 -0.29504 -2.58996 -2.41515 1.57311 1.77788 -0.51704 -0.49394 -0.30172 1.63312 -0.36825 -0.70274 -2.70411 -2.36837 -0.31802 -0.04830 2.00205 2.39943 0.03673 0.02320 2.01258 0.79009 -1.08070 -1.20065 -3.07145 -0.74871 -2.82001 1.13664 1.10366 -1.13500 2.88452 0.64586 -1.27020 2.77433 -0.23785 1.82037 2.01059 -2.21438 -1.92892 0.12930 -1.40513 2.83581 0.70202 -1.34022 1.10853 -0.71542 -0.95550 -2.77946 0.42895 -1.71326 -0.38669 -2.51202 0.92322 -3.01832 0.00001 0.00004 -0.00003 0.00006 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00012 -0.00023 0.00049 0.00169 0.00042 -0.00021 0.00000 0.00079 0.00027 0.00002 0.00004 0.00003 0.00001 0.00009 0.00018 0.00003 0.00003 -0.00053 0.00030 -0.00035 0.00007 0.00055 0.00003 -0.00009 0.00003 -0.00056 0.00001 0.00003 -0.00000 0.00003 0.00004 0.00005 0.00008 0.00026 -0.00007 0.00007 -0.00024 -0.00010 0.00137 0.00059 -0.00031 0.00000 -0.00017 -0.00104 0.00004 -0.00085 0.00011 -0.00066 0.00003 -0.00027 0.00064 -0.00005 0.00051 -0.00065 -0.00009 -0.00156 -0.00090 0.00001 -0.00027 -0.00071 -0.00078 -0.00013 -0.00041 0.00185 0.00012 0.00010 0.00002 0.00027 -0.00062 0.00006 -0.00246 -0.00034 0.00030 0.00003 -0.00001 0.00010 0.00041 0.00011 0.00025 0.00002 0.00039 0.00005 0.00017 0.00019 0.00024 0.00011 -0.00033 -0.00005 -0.00002 0.00030 0.00028 0.00179 0.00136 0.00159 -0.00003 0.00058 0.00007 0.00068 0.00019 0.00080 0.00093 -0.00338 -0.00122 -0.00096 -0.00067 -0.00040 0.00008 0.00023 -0.00040 -0.00025 0.00093 0.00197 0.00480 0.00388 -0.00005 -0.00005 0.00021 0.00021 -0.00471 -0.00451 -0.00403 -0.00331 -0.00064 -0.00305 -0.00038 -0.00312 -0.00045 0.00037 -0.00061 0.00004 -0.00094 -0.00047 -0.00145 0.00254 0.00226 0.00049 0.00021 0.00047 0.00072 0.00109 0.00135 -0.00015 0.00126 -0.00131 -0.00123 -0.00091 -0.00145 -0.00014 0.00012 -0.00023 0.00049 0.00170 0.00042 -0.00021 0.00000 0.00079 0.00027 0.00002 0.00004 0.00003 0.00001 0.00009 0.00018 0.00003 0.00003 -0.00053 0.00030 -0.00035 0.00007 0.00055 0.00003 -0.00009 0.00003 -0.00056 0.00001 0.00003 -0.00000 0.00003 0.00004 0.00005 0.00008 0.00026 -0.00007 0.00007 -0.00024 -0.00010 0.00137 0.00059 -0.00031 -0.00000 -0.00017 -0.00105 0.00004 -0.00085 0.00011 -0.00066 0.00003 -0.00027 0.00064 -0.00005 0.00051 -0.00065 -0.00010 -0.00156 -0.00090 0.00001 -0.00027 -0.00071 -0.00078 -0.00014 -0.00041 0.00185 0.00012 0.00010 0.00002 0.00027 -0.00062 0.00006 -0.00245 -0.00034 0.00030 0.00003 -0.00001 0.00010 0.00041 0.00010 0.00025 0.00002 0.00039 0.00005 0.00017 0.00019 0.00024 0.00011 -0.00033 -0.00005 -0.00002 0.00030 0.00028 0.00179 0.00136 0.00159 -0.00003 0.00058 0.00007 0.00068 0.00019 0.00080 0.00093 -0.00338 -0.00122 -0.00096 -0.00067 -0.00040 0.00008 0.00023 -0.00040 -0.00025 0.00093 0.00197 0.00480 0.00387 -0.00005 -0.00005 0.00021 0.00021 -0.00471 -0.00451 -0.00403 -0.00331 -0.00064 -0.00305 -0.00038 -0.00312 -0.00045 0.00037 -0.00061 0.00004 -0.00094 -0.00047 -0.00145 0.00254 0.00226 0.00049 0.00021 0.00047 0.00072 0.00109 0.00135 -0.00015 0.00126 -0.00131 -0.00123 -0.00091 -0.00145 2.65585 2.62889 2.69110 2.82179 3.41463 3.50870 1.94564 1.97871 2.85357 2.75629 1.83446 1.81712 1.83402 1.84380 1.87304 3.52528 1.88350 1.81843 3.41387 3.13477 3.24033 1.84984 3.29790 1.81663 3.44932 1.83840 3.65083 1.85962 1.83572 1.84191 1.81820 1.82467 1.84993 1.94366 1.91149 1.88297 1.91031 1.91442 1.90038 2.23018 2.27514 2.03555 2.02982 1.90917 2.82441 1.92530 1.83596 1.86801 2.83492 1.76456 2.14590 1.65646 1.86529 1.86153 2.12535 1.86437 2.09667 1.88583 1.85687 1.80509 2.21171 1.91141 1.82030 2.08456 2.76321 1.94907 1.91413 1.86796 1.77455 2.20370 1.87134 2.68517 1.79989 1.88662 1.81001 3.09257 3.11255 3.00527 2.88418 2.88678 2.99159 2.80708 3.20747 3.11598 3.18360 3.13568 3.23302 3.22660 3.17683 -3.05850 -0.94310 1.12292 3.03716 0.92107 -1.16288 -0.29506 -2.58938 -2.41508 1.57379 1.77806 -0.51625 -0.49301 -0.30510 1.63189 -0.36921 -0.70341 -2.70451 -2.36829 -0.31779 -0.04870 2.00180 2.40036 0.03869 0.02800 2.01646 0.79004 -1.08075 -1.20044 -3.07123 -0.75342 -2.82451 1.13262 1.10035 -1.13563 2.88147 0.64548 -1.27332 2.77388 -0.23748 1.81976 2.01062 -2.21532 -1.92938 0.12785 -1.40259 2.83808 0.70251 -1.34001 1.10900 -0.71470 -0.95441 -2.77811 0.42880 -1.71200 -0.38801 -2.51325 0.92231 -3.01977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.005214 0.001111 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.031599e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1089.9962825166 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0337170711 0.000000 1.405486 0.000000 1.391083 2.309688 0.000000 1.424194 2.310934 2.298422 0.000000 1.492965 2.343829 2.358898 2.373604 0.000000 2.160588 2.444571 3.199813 3.001499 1.029703 0.000000 2.170398 3.242596 2.913235 2.518809 1.047087 1.694946 0.000000 2.953634 4.127704 1.856497 3.302565 3.462649 4.467360 3.516301 0.000000 5.906673 6.254452 6.933293 6.150820 4.581598 3.958504 4.209755 7.665707 0.000000 2.839601 3.146653 4.059808 1.877245 3.183490 3.299318 3.143885 5.102857 5.448224 0.000000 3.425760 4.584353 4.027530 3.284166 2.505072 3.004468 1.458425 4.079892 4.100126 3.583856 0.000000 3.860434 4.861002 4.689095 3.508893 2.977641 3.236345 2.016621 4.914633 3.652740 3.277891 0.975692 0.000000 4.758205 5.367468 5.893680 4.218516 4.019195 3.875010 3.358780 6.471054 3.272667 3.073690 2.811176 1.865403 0.000000 4.243134 4.707310 5.472054 3.595669 3.760696 3.603282 3.290066 6.244576 3.830362 2.184265 3.089959 2.277941 0.996689 0.000000 3.454518 4.743736 3.860336 3.053217 2.923397 3.627425 1.967061 3.605175 5.057844 3.599703 0.991122 1.581299 3.307398 3.467669 0.000000 5.583833 6.205866 6.691747 4.886147 4.934077 4.830633 4.227791 7.157927 3.854958 3.619184 3.493807 2.521733 0.962253 1.573584 3.842558 0.000000 5.355802 5.589589 6.498573 5.531479 4.159571 3.460720 3.883545 7.393630 0.961559 4.670071 3.943058 3.414872 2.762612 3.126331 4.860009 3.425725 0.000000 5.137687 5.520856 6.299874 5.077493 4.040754 3.520200 3.588644 7.079671 1.558095 4.097127 3.402954 2.704956 1.806822 2.299707 4.241450 2.454269 0.978854 0.000000 3.760558 5.013356 2.795471 3.878463 4.126799 5.151467 3.960857 0.970742 8.016145 5.586290 4.195904 5.046115 6.698693 6.566173 3.573688 7.302596 7.811031 7.426016 0.000000 4.350140 5.572406 3.317725 4.667102 4.502731 5.492999 4.335723 1.546960 8.206840 6.351174 4.542622 5.463134 7.212959 7.171874 4.027421 7.841763 8.100575 7.785784 0.961301 0.000000 3.599595 3.732570 4.900697 2.813089 3.678517 3.550320 3.595282 5.983065 5.029668 0.970506 3.917239 3.398763 2.649042 1.658690 4.096130 3.124789 4.185701 3.597748 6.456059 7.182239 0.000000 3.589648 3.365982 4.953346 3.109334 3.689794 3.354165 3.849869 6.278326 5.036320 1.534531 4.445514 4.000992 3.241522 2.298877 4.739368 3.807496 4.124925 3.742169 6.865543 7.558956 0.972826 0.000000 3.489514 3.285782 4.605352 4.196551 2.537343 1.509623 3.012913 5.969662 3.325132 3.917425 4.042858 3.993040 4.030363 3.780893 4.813182 4.951944 2.719729 3.114348 6.659213 6.974526 3.806078 3.345046 0.000000 4.131451 4.115335 5.276269 4.633015 3.018878 2.084299 3.179109 6.466155 2.378692 4.093572 3.882336 3.660282 3.469306 3.404539 4.748809 4.348597 1.744887 2.250372 7.058182 7.359746 3.815218 3.478429 0.984063 0.000000 3.597063 3.088691 4.824537 4.163359 3.007537 2.051736 3.556705 6.348230 3.906584 3.638486 4.600665 4.447550 4.192260 3.742540 5.279095 5.056036 3.141012 3.450239 7.082740 7.494170 3.432218 2.769924 0.971407 1.572189 0.000000 3.622816 2.715865 4.895056 3.807832 3.802522 3.205989 4.408515 6.574429 5.513381 3.035303 5.448300 5.234293 4.763465 3.966200 5.859125 5.477564 4.622690 4.640531 7.350714 7.948334 2.858471 1.932232 2.824823 3.364757 1.936974 0.000000 2.888227 1.806045 4.063255 3.241148 3.333719 2.913736 4.076794 5.810866 5.902749 2.959932 5.259358 5.210078 5.072099 4.280001 5.579601 5.841366 5.073227 5.065200 6.634429 7.231849 3.098304 2.333391 2.935118 3.658991 2.234291 0.974695 0.000000 4.425156 3.350510 5.621260 4.600276 4.713590 4.106538 5.360431 7.358260 6.258725 3.803076 6.408089 6.174796 5.590076 4.768124 6.801704 6.243266 5.357264 5.428281 8.163311 8.773336 3.574810 2.619219 3.595640 4.129546 2.652215 0.962134 1.559124 0.000000 3.725167 5.058553 3.752578 2.988539 3.853029 4.735721 3.187486 3.039042 6.725588 3.949909 2.685214 3.148426 4.563867 4.493782 1.714896 4.940659 6.441414 5.777008 2.768245 3.469253 4.675048 5.386598 6.067159 6.168000 6.386069 6.542992 6.113037 7.416240 0.000000 3.204589 4.434293 3.358476 2.229835 3.638881 4.490727 3.158741 3.025281 6.827878 3.254404 2.988510 3.330785 4.488074 4.208587 2.150889 4.896277 6.414248 5.754360 2.994380 3.839452 4.069224 4.751640 5.801738 5.990792 5.986232 5.893476 5.434704 6.719806 0.965553 0.000000 3.708902 5.080277 3.379255 3.257329 3.911367 4.888253 3.378470 2.257853 7.190218 4.568206 3.108194 3.777091 5.344706 5.271993 2.222838 5.803052 6.952292 6.382108 1.825346 2.521179 5.363749 5.977390 6.320639 6.520891 6.696474 6.910913 6.370228 7.776682 0.978917 1.529187 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9939,-1.2535,-.1219;-.2623,-2.4496,-.0243;-2.2935,-1.4887,-.5586;-1.0296,-.6128,1.1496;-.2902,-.3633,-1.0921;.687,-.6016,-1.3126;-.366,.6661,-.9164;-3.7332,-.3286,-.7257;3.3726,2.1982,-2.0987;.6047,-.1635,1.9565;-.4505,2.0919,-.6211;.3222,2.3756,-.0973;1.9367,2.3704,.8371;1.8569,1.5216,1.3533;-1.2473,2.1908,-.0399;2.1804,3.0575,1.4652;3.384,1.566,-1.3743;2.9512,2.001,-.6117;-4.3102,.446,-.6279;-4.6618,.6345,-1.5025;1.5427,.0587,2.0692;2.0159,-.7347,1.7642;2.1525,-.8505,-1.576;2.6691,-.0129,-1.5752;2.5201,-1.4121,-.8739;2.3262,-2.3769,.7945;1.4157,-2.6696,.6064;2.8116,-3.1438,1.1137;-2.603,1.922,.9752;-2.3335,1.1609,1.5047;-3.332,1.5737,.4226; 0.5827854 0.3711647 0.2979248 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.50D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99309451647 -1012.99309452 1 1.009882957529e+03 -4.581737457755e+03 1.468898840264e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.49% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.40D+01 9.34D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.81D+00 1.96D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.65D-02 1.77D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.05D-04 8.99D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.67D-07 2.72D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.42D-10 1.19D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.09D-13 3.18D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.05D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.785 -0.555 94.992 0.337 0.090 84.230 111.357 -1.187 112.337 1.615 -0.217 104.170 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9801S Fri Sep 30 00:30:05 2022 -24.66357 -24.66312 -24.65563 -19.16963 -19.16740 -19.15700 -19.14438 -19.14135 -19.13803 -19.13717 -19.13426 -19.12483 -6.88127 -1.21866 -1.17702 -1.17277 -1.06999 -1.05932 -1.05007 -1.03689 -1.03097 -1.02770 -1.02313 -1.02012 -1.00828 -0.60799 -0.59261 -0.58700 -0.57468 -0.56035 -0.55772 -0.55540 -0.55197 -0.54876 -0.54143 -0.52952 -0.51831 -0.51349 -0.45892 -0.45314 -0.44851 -0.43647 -0.43243 -0.42565 -0.42276 -0.41370 -0.40730 -0.40619 -0.39984 -0.38885 -0.38549 -0.37954 -0.37347 -0.36283 -0.35494 -0.34332 -0.33966 -0.33819 -0.33381 -0.33224 -0.31714 -0.02051 0.00023 0.00825 0.02578 0.04245 0.04905 0.05710 0.06760 0.08604 0.09028 0.09765 0.09975 0.10909 0.11921 0.12427 0.12921 0.13627 0.13931 0.14459 0.14920 0.15756 0.16283 0.16512 0.16952 0.17558 0.18007 0.18240 0.18895 0.19958 0.20135 0.20520 0.20624 0.21689 0.22118 0.22832 0.23355 0.23514 0.23861 0.24409 0.24748 0.25072 0.25270 0.26330 0.26602 0.27111 0.27334 0.27737 0.28127 0.28944 0.29313 0.29703 0.30664 0.31535 0.32115 0.33137 0.33329 0.34798 0.35385 0.36520 0.37314 0.37830 0.38270 0.39088 0.39698 0.40971 0.42098 0.42311 0.44109 0.46122 0.47137 0.48142 0.48742 0.49671 0.50355 0.50748 0.52609 0.53582 0.53853 0.55064 0.56227 0.56979 0.57555 0.58359 0.58851 0.59768 0.60676 0.61540 0.62296 0.63446 0.63638 0.63919 0.65939 0.66879 0.68412 0.70508 0.78338 0.90853 0.92438 0.94134 0.94438 0.95783 0.95968 0.97075 0.97830 0.99260 0.99598 1.01112 1.01481 1.01720 1.02046 1.02650 1.04065 1.04460 1.05497 1.06041 1.07025 1.07176 1.07764 1.08843 1.09521 1.10580 1.11976 1.13375 1.16270 1.18752 1.22463 1.24718 1.25140 1.25929 1.27476 1.27781 1.29164 1.29692 1.30994 1.31458 1.32140 1.33140 1.33368 1.34999 1.35564 1.36347 1.36967 1.37595 1.39182 1.39558 1.39994 1.40667 1.42371 1.43101 1.43209 1.44750 1.45279 1.46118 1.48638 1.49272 1.49396 1.50221 1.52843 1.53454 1.54848 1.55896 1.56912 1.58382 1.60902 1.61375 1.61918 1.63338 1.64718 1.66783 1.69051 1.70166 1.71292 1.71509 1.72276 1.75683 1.77863 1.78903 1.80186 1.81524 1.85584 1.89537 1.97860 1.99188 2.00112 2.00450 2.01245 2.02640 2.06028 2.10485 2.14106 2.14555 2.21708 2.22511 2.23557 2.24303 2.26622 2.27286 2.29406 2.30783 2.30872 2.34025 2.34733 2.37286 2.37535 2.41515 2.43787 2.46244 2.46643 2.48980 2.51979 2.56896 2.62474 2.64488 2.65286 2.67124 2.68498 2.69706 2.71386 2.74948 2.77845 2.81445 2.82157 2.87711 2.89827 3.04460 3.05803 3.09139 3.09815 3.10743 3.10895 3.12023 3.12733 3.13659 3.14579 3.15596 3.16440 3.17427 3.18396 3.19294 3.23508 3.23968 3.27857 3.28683 3.28982 3.30036 3.30519 3.30883 3.31358 3.34378 3.35425 3.47465 3.63551 3.66549 3.67822 3.69179 3.70116 3.71434 3.71743 3.73448 3.77282 3.78440 3.79879 3.80693 3.81646 3.82728 3.84919 3.86922 3.87057 3.87961 3.89323 3.90153 3.90740 3.91585 3.91927 3.93263 3.93731 3.95123 3.96662 4.07864 4.22613 4.24083 4.36757 4.64650 4.66271 4.95661 4.96848 4.97226 4.98147 5.00608 5.01875 5.02943 5.07627 5.09966 5.34231 5.36567 5.36888 5.37079 5.38458 5.41164 5.43120 5.45955 5.58247 5.62022 5.62516 5.63409 5.63904 5.65178 5.66414 5.68994 5.70716 5.81901 6.32559 6.32698 6.38951 6.41920 6.43480 6.47531 6.52393 6.61824 6.71464 14.55227 49.86006 49.87244 49.87864 49.88083 49.89710 49.91006 49.92516 49.94470 49.96803 66.82184 66.84409 66.84964 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.028870 -0.415891 -0.348529 -0.437192 -0.933829 0.543630 0.536069 0.290952 0.268553 0.255233 -0.742817 0.374701 -0.725089 0.387432 0.411194 0.305069 -0.646710 0.370856 -0.599921 0.272134 -0.563178 0.343910 -0.684565 0.411850 0.328102 -0.668225 0.291010 0.323358 -0.610466 0.254643 0.378847 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.028870 -0.415891 -0.348529 -0.437192 0.145869 0.043077 -0.032588 -0.007302 -0.036835 0.035965 0.055387 -0.053857 0.023025 -0.00000 1.45726858e+00 3.14359945e-01 8.49568832e-02 9.97846721e+01 -5.55041729e-01 9.49923500e+01 3.37111255e-01 9.00568941e-02 8.42304782e+01 -6.8210 -1.9770 -0.0008 0.0006 0.0008 1.7859 23.7579 39.5970 43.8857 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7438 39.5951 43.8807 54.8761 64.0410 70.5822 79.6762 85.2320 88.4939 99.9095 113.0602 143.5304 161.6095 164.3174 178.4108 184.7362 194.6162 202.4025 221.1583 227.4108 241.0019 251.0485 272.6407 280.4009 296.4636 309.0824 316.5110 317.3986 360.6113 367.6129 385.1876 406.0411 414.3927 424.5205 481.7138 501.0862 502.8821 513.7757 518.1636 527.1012 554.8011 565.9016 596.9594 665.8092 671.8578 695.0626 723.4213 740.6202 763.3409 774.2118 813.0896 905.4651 938.0165 964.3993 1013.0178 1028.8002 1048.9372 1091.5708 1212.8446 1388.1477 1621.2813 1630.3718 1643.2159 1660.4608 1685.2131 1696.5770 1709.0489 1714.5778 1814.8614 2319.1396 2653.1463 3200.0642 3314.4788 3440.2808 3544.4609 3561.3756 3618.1233 3634.1858 3665.5869 3705.1656 3713.9798 3740.1442 3825.6518 3874.7220 3884.5261 3885.4941 3896.2415 5.5215 5.1677 5.6285 6.2467 6.3095 6.5481 7.3165 7.7573 6.1295 7.6583 8.7489 5.6016 4.9269 6.3418 1.2589 4.5853 4.5644 5.9690 5.5511 5.3031 1.3101 4.2011 6.1590 2.6136 4.7652 1.5536 1.3017 3.2917 5.5759 1.2643 1.2253 1.9343 1.7131 1.0574 1.3117 1.2217 2.2570 3.8363 3.0565 1.7926 1.0535 1.0698 1.0668 1.0954 1.0760 1.0799 1.0763 4.2357 1.1305 1.1403 1.0663 1.0619 1.0814 7.8275 2.0812 1.6575 1.0942 4.8606 1.1374 1.1218 1.0798 1.0794 1.0760 1.0729 1.0689 1.0735 1.0675 1.0720 1.0589 1.1259 1.0656 1.0676 1.0660 1.0636 1.0609 1.0605 1.0666 1.0587 1.0553 1.0635 1.0547 1.0768 1.0671 1.0660 1.0712 1.0689 1.0734 0.0018 0.0048 0.0064 0.0111 0.0152 0.0192 0.0274 0.0332 0.0283 0.0450 0.0659 0.0680 0.0758 0.1009 0.0236 0.0922 0.1019 0.1441 0.1600 0.1616 0.0448 0.1560 0.2697 0.1211 0.2468 0.0874 0.0768 0.1954 0.4272 0.1007 0.1071 0.1879 0.1733 0.1123 0.1793 0.1807 0.3363 0.5966 0.4835 0.2934 0.1911 0.2018 0.2240 0.2861 0.2862 0.3074 0.3319 1.3689 0.3881 0.4027 0.4153 0.5130 0.5606 4.2893 1.2584 1.0337 0.7093 3.4123 0.9858 1.2737 1.6723 1.6905 1.7117 1.7429 1.7886 1.8206 1.8371 1.8568 2.0550 3.5677 4.4196 6.4413 6.8997 7.4170 7.8525 7.9252 8.2267 8.2386 8.3545 8.6018 8.5712 8.8745 9.2014 9.4297 9.5233 9.5075 9.6003 1.5714 7.9942 2.5803 1.2006 0.9289 1.2852 1.5770 3.6799 3.5428 3.6445 0.2605 0.0101 12.0569 2.1809 116.7908 10.0381 26.1101 27.4667 19.5278 54.2894 135.6847 15.8067 34.1054 7.0793 12.9949 24.4405 53.4970 22.1820 13.8174 90.0426 42.3798 52.9624 91.0042 64.7701 23.0322 99.9717 5.7792 27.4395 27.5682 57.6950 17.8689 75.7110 29.1310 375.3283 227.5725 287.1521 109.1127 30.9819 234.2436 58.4970 44.2997 89.2665 183.5019 252.0556 321.0873 193.2443 49.6712 374.0337 320.2586 26.6713 94.6847 61.4041 66.8825 57.9509 23.8562 11.9696 42.5734 88.5042 102.8114 2519.3418 1666.0513 1009.6128 1028.8055 866.6551 589.2113 546.5480 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EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8441,-.7511,1.071;-1.872,-1.4777,.4459;-1.0228,-.7045,2.4498;.4119,-1.354,.7758;-.8579,.6343,.5146;-1.3713,.7727,-.3672;.0675,1.1208,.4582;.079,-.0274,3.7818;-.1798,3.416,-3.0622;.9082,-1.5194,-1.0271;1.3756,1.7564,.3492;1.7498,1.6109,-.54;1.9687,1.0646,-2.3101;1.6224,.1309,-2.267;1.9551,1.2717,.9907;2.8269,1.0245,-2.7435;-.2523,2.4634,-3.1718;.6238,2.0855,-2.9533;.86,.3056,4.2524;.5651,1.0636,4.7649;.9594,-1.3628,-1.9835;.0629,-1.5575,-2.3072;-2.0167,.9944,-1.7138;-1.4639,1.5679,-2.2916;-2.1189,.1437,-2.1714;-1.8565,-1.7737,-2.2538;-2.0127,-1.9116,-1.3016;-2.3682,-2.438,-2.7255;2.614,.1579,2.1159;2.2739,-.6919,1.8086;2.1635,.2912,2.9747; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF35 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1089.9962825166 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0337170711 0.000000 1.405486 0.000000 1.391083 2.309688 0.000000 1.424194 2.310934 2.298422 0.000000 1.492965 2.343829 2.358898 2.373604 0.000000 2.160588 2.444571 3.199813 3.001499 1.029703 0.000000 2.170398 3.242596 2.913235 2.518809 1.047087 1.694946 0.000000 2.953634 4.127704 1.856497 3.302565 3.462649 4.467360 3.516301 0.000000 5.906673 6.254452 6.933293 6.150820 4.581598 3.958504 4.209755 7.665707 0.000000 2.839601 3.146653 4.059808 1.877245 3.183490 3.299318 3.143885 5.102857 5.448224 0.000000 3.425760 4.584353 4.027530 3.284166 2.505072 3.004468 1.458425 4.079892 4.100126 3.583856 0.000000 3.860434 4.861002 4.689095 3.508893 2.977641 3.236345 2.016621 4.914633 3.652740 3.277891 0.975692 0.000000 4.758205 5.367468 5.893680 4.218516 4.019195 3.875010 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3.556705 6.348230 3.906584 3.638486 4.600665 4.447550 4.192260 3.742540 5.279095 5.056036 3.141012 3.450239 7.082740 7.494170 3.432218 2.769924 0.971407 1.572189 0.000000 3.622816 2.715865 4.895056 3.807832 3.802522 3.205989 4.408515 6.574429 5.513381 3.035303 5.448300 5.234293 4.763465 3.966200 5.859125 5.477564 4.622690 4.640531 7.350714 7.948334 2.858471 1.932232 2.824823 3.364757 1.936974 0.000000 2.888227 1.806045 4.063255 3.241148 3.333719 2.913736 4.076794 5.810866 5.902749 2.959932 5.259358 5.210078 5.072099 4.280001 5.579601 5.841366 5.073227 5.065200 6.634429 7.231849 3.098304 2.333391 2.935118 3.658991 2.234291 0.974695 0.000000 4.425156 3.350510 5.621260 4.600276 4.713590 4.106538 5.360431 7.358260 6.258725 3.803076 6.408089 6.174796 5.590076 4.768124 6.801704 6.243266 5.357264 5.428281 8.163311 8.773336 3.574810 2.619219 3.595640 4.129546 2.652215 0.962134 1.559124 0.000000 3.725167 5.058553 3.752578 2.988539 3.853029 4.735721 3.187486 3.039042 6.725588 3.949909 2.685214 3.148426 4.563867 4.493782 1.714896 4.940659 6.441414 5.777008 2.768245 3.469253 4.675048 5.386598 6.067159 6.168000 6.386069 6.542992 6.113037 7.416240 0.000000 3.204589 4.434293 3.358476 2.229835 3.638881 4.490727 3.158741 3.025281 6.827878 3.254404 2.988510 3.330785 4.488074 4.208587 2.150889 4.896277 6.414248 5.754360 2.994380 3.839452 4.069224 4.751640 5.801738 5.990792 5.986232 5.893476 5.434704 6.719806 0.965553 0.000000 3.708902 5.080277 3.379255 3.257329 3.911367 4.888253 3.378470 2.257853 7.190218 4.568206 3.108194 3.777091 5.344706 5.271993 2.222838 5.803052 6.952292 6.382108 1.825346 2.521179 5.363749 5.977390 6.320639 6.520891 6.696474 6.910913 6.370228 7.776682 0.978917 1.529187 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9939,-1.2535,-.1219;-.2623,-2.4496,-.0243;-2.2935,-1.4887,-.5586;-1.0296,-.6128,1.1496;-.2902,-.3633,-1.0921;.687,-.6016,-1.3126;-.366,.6661,-.9164;-3.7332,-.3286,-.7257;3.3726,2.1982,-2.0987;.6047,-.1635,1.9565;-.4505,2.0919,-.6211;.3222,2.3756,-.0973;1.9367,2.3704,.8371;1.8569,1.5216,1.3533;-1.2473,2.1908,-.0399;2.1804,3.0575,1.4652;3.384,1.566,-1.3743;2.9512,2.001,-.6117;-4.3102,.446,-.6279;-4.6618,.6345,-1.5025;1.5427,.0587,2.0692;2.0159,-.7347,1.7642;2.1525,-.8505,-1.576;2.6691,-.0129,-1.5752;2.5201,-1.4121,-.8739;2.3262,-2.3769,.7945;1.4157,-2.6696,.6064;2.8116,-3.1438,1.1137;-2.603,1.922,.9752;-2.3335,1.1609,1.5047;-3.332,1.5737,.4226; 0.5827854 0.3711647 0.2979248 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.50D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99309451647 -1012.99309452 1 1.009882955856e+03 -4.581737460235e+03 1.468898844417e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT92.400S Fri Sep 30 00:30:17 2022 -24.66357 -24.66312 -24.65563 -19.16963 -19.16740 -19.15700 -19.14438 -19.14135 -19.13803 -19.13717 -19.13426 -19.12483 -6.88127 -1.21866 -1.17702 -1.17277 -1.06999 -1.05932 -1.05007 -1.03689 -1.03097 -1.02770 -1.02313 -1.02012 -1.00828 -0.60799 -0.59261 -0.58700 -0.57468 -0.56035 -0.55772 -0.55540 -0.55197 -0.54876 -0.54143 -0.52952 -0.51831 -0.51349 -0.45892 -0.45314 -0.44851 -0.43647 -0.43243 -0.42565 -0.42276 -0.41370 -0.40730 -0.40619 -0.39984 -0.38885 -0.38549 -0.37954 -0.37347 -0.36283 -0.35494 -0.34332 -0.33966 -0.33819 -0.33381 -0.33224 -0.31714 -0.02051 0.00023 0.00825 0.02578 0.04245 0.04905 0.05710 0.06760 0.08604 0.09028 0.09765 0.09975 0.10909 0.11921 0.12427 0.12921 0.13627 0.13931 0.14459 0.14920 0.15756 0.16283 0.16512 0.16952 0.17558 0.18007 0.18240 0.18895 0.19958 0.20135 0.20520 0.20624 0.21689 0.22118 0.22832 0.23355 0.23514 0.23861 0.24409 0.24748 0.25072 0.25270 0.26330 0.26602 0.27111 0.27334 0.27737 0.28127 0.28944 0.29313 0.29703 0.30664 0.31535 0.32115 0.33137 0.33329 0.34798 0.35385 0.36520 0.37314 0.37830 0.38270 0.39088 0.39698 0.40971 0.42098 0.42311 0.44109 0.46122 0.47137 0.48142 0.48742 0.49671 0.50355 0.50748 0.52609 0.53582 0.53853 0.55064 0.56227 0.56979 0.57555 0.58359 0.58851 0.59768 0.60676 0.61540 0.62296 0.63446 0.63638 0.63919 0.65939 0.66879 0.68412 0.70508 0.78338 0.90853 0.92438 0.94134 0.94438 0.95783 0.95968 0.97075 0.97830 0.99260 0.99598 1.01112 1.01481 1.01720 1.02046 1.02650 1.04065 1.04460 1.05497 1.06041 1.07025 1.07176 1.07764 1.08843 1.09521 1.10580 1.11976 1.13375 1.16270 1.18752 1.22463 1.24718 1.25140 1.25929 1.27476 1.27781 1.29164 1.29692 1.30994 1.31458 1.32140 1.33140 1.33368 1.34999 1.35564 1.36347 1.36967 1.37595 1.39182 1.39558 1.39994 1.40667 1.42371 1.43101 1.43209 1.44750 1.45279 1.46118 1.48638 1.49272 1.49396 1.50221 1.52843 1.53454 1.54848 1.55896 1.56912 1.58382 1.60902 1.61375 1.61918 1.63338 1.64718 1.66783 1.69051 1.70166 1.71292 1.71509 1.72276 1.75683 1.77863 1.78903 1.80186 1.81524 1.85584 1.89537 1.97860 1.99188 2.00112 2.00450 2.01245 2.02640 2.06028 2.10485 2.14106 2.14555 2.21708 2.22511 2.23557 2.24303 2.26622 2.27286 2.29406 2.30783 2.30872 2.34025 2.34733 2.37286 2.37535 2.41515 2.43787 2.46244 2.46643 2.48980 2.51979 2.56896 2.62474 2.64488 2.65286 2.67124 2.68498 2.69706 2.71386 2.74948 2.77845 2.81445 2.82157 2.87711 2.89827 3.04460 3.05803 3.09139 3.09815 3.10743 3.10895 3.12023 3.12733 3.13659 3.14579 3.15596 3.16440 3.17427 3.18396 3.19294 3.23508 3.23968 3.27857 3.28683 3.28982 3.30036 3.30519 3.30883 3.31358 3.34378 3.35425 3.47465 3.63551 3.66549 3.67822 3.69179 3.70116 3.71434 3.71743 3.73448 3.77282 3.78440 3.79879 3.80693 3.81646 3.82728 3.84919 3.86922 3.87057 3.87961 3.89323 3.90153 3.90740 3.91585 3.91927 3.93263 3.93731 3.95123 3.96662 4.07864 4.22613 4.24083 4.36757 4.64650 4.66271 4.95661 4.96848 4.97226 4.98147 5.00608 5.01875 5.02943 5.07627 5.09966 5.34231 5.36567 5.36888 5.37079 5.38458 5.41164 5.43120 5.45955 5.58247 5.62022 5.62516 5.63409 5.63904 5.65178 5.66414 5.68994 5.70716 5.81901 6.32559 6.32698 6.38951 6.41920 6.43480 6.47531 6.52393 6.61824 6.71464 14.55227 49.86006 49.87244 49.87864 49.88083 49.89710 49.91006 49.92516 49.94470 49.96803 66.82184 66.84409 66.84964 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.028871 -0.415891 -0.348529 -0.437192 -0.933829 0.543629 0.536069 0.290952 0.268553 0.255233 -0.742818 0.374701 -0.725089 0.387432 0.411194 0.305069 -0.646710 0.370856 -0.599921 0.272134 -0.563178 0.343910 -0.684565 0.411850 0.328102 -0.668225 0.291010 0.323358 -0.610466 0.254643 0.378847 -0.00000 3.7040 0.7990 0.2159 3.7954 -79.0436 -71.9278 -80.5084 -0.0730 10.0908 -6.3135 -1.8836 5.2322 -3.3485 -0.0730 10.0908 -6.3135 -2.0120 -13.5480 -10.4512 75.4286 -6.9914 -29.2033 -7.3486 12.6388 20.1858 -5.4224 -2538.7992 -1159.6966 -669.6653 -53.7138 223.7722 22.3167 -40.2792 -2.1752 -35.4989 -512.5282 -421.2955 -285.0070 -96.4970 62.6186 50.9920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-005 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9930945 RMSD=2.408e-09 Dipole=0.0023622,0.2948295,-1.4638104 Quadrupole=-4.6058873,3.0761856,1.5297017,5.9171533,-3.1190316,5.3586474 PG=C01 [X(B1F3H18O9)] 0 -0.8441243213 -0.751052528 1.0710220921 0 -1.8720383664 -1.4776837698 0.4458887249 0 -1.0228252568 -0.7044644451 2.4497921761 0 0.4118872421 -1.3540263935 0.7757508433 0 -0.8579275559 0.6342807675 0.514599421 0 -1.3713183385 0.7726709106 -0.3671973596 0 0.0675279586 1.1208467878 0.4582336215 0 0.0789848995 -0.02737206 3.7817614796 0 -0.1797585779 3.4159658983 -3.0621803737 0 0.9082378012 -1.5194090438 -1.027117436 0 1.3756330887 1.7564436041 0.3492376083 0 1.7497963041 1.6109419957 -0.5400356274 0 1.9686590193 1.0645626867 -2.3101475559 0 1.6224412514 0.130935663 -2.2669915683 0 1.9551258333 1.2716791117 0.9907309169 0 2.826893936 1.0244896534 -2.743458746 0 -0.2523208077 2.4634346451 -3.1717904563 0 0.6237959304 2.0855157244 -2.9532683977 0 0.8599630152 0.3056328714 4.2524209203 0 0.5650838667 1.0635767052 4.7649321602 0 0.9593509674 -1.3627909601 -1.9835383291 0 0.0628611751 -1.5575336069 -2.307222668 0 -2.0167182704 0.994424864 -1.7137657115 0 -1.4638921364 1.5678863229 -2.2916102132 0 -2.1188559188 0.1436842654 -2.1714107353 0 -1.8564998513 -1.7736730043 -2.2537543014 0 -2.0127273397 -1.9116066774 -1.3015998094 0 -2.3682214654 -2.437997603 -2.725469748 0 2.6140403498 0.1578540489 2.115939483 0 2.2738585024 -0.6919307013 1.8086376553 0 2.1634779622 0.2911704642 2.9747170976 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8441,-.7511,1.071;-1.872,-1.4777,.4459;-1.0228,-.7045,2.4498;.4119,-1.354,.7758;-.8579,.6343,.5146;-1.3713,.7727,-.3672;.0675,1.1208,.4582;.079,-.0274,3.7818;-.1798,3.416,-3.0622;.9082,-1.5194,-1.0271;1.3756,1.7564,.3492;1.7498,1.6109,-.54;1.9687,1.0646,-2.3101;1.6224,.1309,-2.267;1.9551,1.2717,.9907;2.8269,1.0245,-2.7435;-.2523,2.4634,-3.1718;.6238,2.0855,-2.9533;.86,.3056,4.2524;.5651,1.0636,4.7649;.9594,-1.3628,-1.9835;.0629,-1.5575,-2.3072;-2.0167,.9944,-1.7138;-1.4639,1.5679,-2.2916;-2.1189,.1437,-2.1714;-1.8565,-1.7737,-2.2538;-2.0127,-1.9116,-1.3016;-2.3682,-2.438,-2.7255;2.614,.1579,2.1159;2.2739,-.6919,1.8086;2.1635,.2912,2.9747; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF35 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1089.9962825166 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0337170711 0.000000 1.405486 0.000000 1.391083 2.309688 0.000000 1.424194 2.310934 2.298422 0.000000 1.492965 2.343829 2.358898 2.373604 0.000000 2.160588 2.444571 3.199813 3.001499 1.029703 0.000000 2.170398 3.242596 2.913235 2.518809 1.047087 1.694946 0.000000 2.953634 4.127704 1.856497 3.302565 3.462649 4.467360 3.516301 0.000000 5.906673 6.254452 6.933293 6.150820 4.581598 3.958504 4.209755 7.665707 0.000000 2.839601 3.146653 4.059808 1.877245 3.183490 3.299318 3.143885 5.102857 5.448224 0.000000 3.425760 4.584353 4.027530 3.284166 2.505072 3.004468 1.458425 4.079892 4.100126 3.583856 0.000000 3.860434 4.861002 4.689095 3.508893 2.977641 3.236345 2.016621 4.914633 3.652740 3.277891 0.975692 0.000000 4.758205 5.367468 5.893680 4.218516 4.019195 3.875010 3.358780 6.471054 3.272667 3.073690 2.811176 1.865403 0.000000 4.243134 4.707310 5.472054 3.595669 3.760696 3.603282 3.290066 6.244576 3.830362 2.184265 3.089959 2.277941 0.996689 0.000000 3.454518 4.743736 3.860336 3.053217 2.923397 3.627425 1.967061 3.605175 5.057844 3.599703 0.991122 1.581299 3.307398 3.467669 0.000000 5.583833 6.205866 6.691747 4.886147 4.934077 4.830633 4.227791 7.157927 3.854958 3.619184 3.493807 2.521733 0.962253 1.573584 3.842558 0.000000 5.355802 5.589589 6.498573 5.531479 4.159571 3.460720 3.883545 7.393630 0.961559 4.670071 3.943058 3.414872 2.762612 3.126331 4.860009 3.425725 0.000000 5.137687 5.520856 6.299874 5.077493 4.040754 3.520200 3.588644 7.079671 1.558095 4.097127 3.402954 2.704956 1.806822 2.299707 4.241450 2.454269 0.978854 0.000000 3.760558 5.013356 2.795471 3.878463 4.126799 5.151467 3.960857 0.970742 8.016145 5.586290 4.195904 5.046115 6.698693 6.566173 3.573688 7.302596 7.811031 7.426016 0.000000 4.350140 5.572406 3.317725 4.667102 4.502731 5.492999 4.335723 1.546960 8.206840 6.351174 4.542622 5.463134 7.212959 7.171874 4.027421 7.841763 8.100575 7.785784 0.961301 0.000000 3.599595 3.732570 4.900697 2.813089 3.678517 3.550320 3.595282 5.983065 5.029668 0.970506 3.917239 3.398763 2.649042 1.658690 4.096130 3.124789 4.185701 3.597748 6.456059 7.182239 0.000000 3.589648 3.365982 4.953346 3.109334 3.689794 3.354165 3.849869 6.278326 5.036320 1.534531 4.445514 4.000992 3.241522 2.298877 4.739368 3.807496 4.124925 3.742169 6.865543 7.558956 0.972826 0.000000 3.489514 3.285782 4.605352 4.196551 2.537343 1.509623 3.012913 5.969662 3.325132 3.917425 4.042858 3.993040 4.030363 3.780893 4.813182 4.951944 2.719729 3.114348 6.659213 6.974526 3.806078 3.345046 0.000000 4.131451 4.115335 5.276269 4.633015 3.018878 2.084299 3.179109 6.466155 2.378692 4.093572 3.882336 3.660282 3.469306 3.404539 4.748809 4.348597 1.744887 2.250372 7.058182 7.359746 3.815218 3.478429 0.984063 0.000000 3.597063 3.088691 4.824537 4.163359 3.007537 2.051736 3.556705 6.348230 3.906584 3.638486 4.600665 4.447550 4.192260 3.742540 5.279095 5.056036 3.141012 3.450239 7.082740 7.494170 3.432218 2.769924 0.971407 1.572189 0.000000 3.622816 2.715865 4.895056 3.807832 3.802522 3.205989 4.408515 6.574429 5.513381 3.035303 5.448300 5.234293 4.763465 3.966200 5.859125 5.477564 4.622690 4.640531 7.350714 7.948334 2.858471 1.932232 2.824823 3.364757 1.936974 0.000000 2.888227 1.806045 4.063255 3.241148 3.333719 2.913736 4.076794 5.810866 5.902749 2.959932 5.259358 5.210078 5.072099 4.280001 5.579601 5.841366 5.073227 5.065200 6.634429 7.231849 3.098304 2.333391 2.935118 3.658991 2.234291 0.974695 0.000000 4.425156 3.350510 5.621260 4.600276 4.713590 4.106538 5.360431 7.358260 6.258725 3.803076 6.408089 6.174796 5.590076 4.768124 6.801704 6.243266 5.357264 5.428281 8.163311 8.773336 3.574810 2.619219 3.595640 4.129546 2.652215 0.962134 1.559124 0.000000 3.725167 5.058553 3.752578 2.988539 3.853029 4.735721 3.187486 3.039042 6.725588 3.949909 2.685214 3.148426 4.563867 4.493782 1.714896 4.940659 6.441414 5.777008 2.768245 3.469253 4.675048 5.386598 6.067159 6.168000 6.386069 6.542992 6.113037 7.416240 0.000000 3.204589 4.434293 3.358476 2.229835 3.638881 4.490727 3.158741 3.025281 6.827878 3.254404 2.988510 3.330785 4.488074 4.208587 2.150889 4.896277 6.414248 5.754360 2.994380 3.839452 4.069224 4.751640 5.801738 5.990792 5.986232 5.893476 5.434704 6.719806 0.965553 0.000000 3.708902 5.080277 3.379255 3.257329 3.911367 4.888253 3.378470 2.257853 7.190218 4.568206 3.108194 3.777091 5.344706 5.271993 2.222838 5.803052 6.952292 6.382108 1.825346 2.521179 5.363749 5.977390 6.320639 6.520891 6.696474 6.910913 6.370228 7.776682 0.978917 1.529187 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9939,-1.2535,-.1219;-.2623,-2.4496,-.0243;-2.2935,-1.4887,-.5586;-1.0296,-.6128,1.1496;-.2902,-.3633,-1.0921;.687,-.6016,-1.3126;-.366,.6661,-.9164;-3.7332,-.3286,-.7257;3.3726,2.1982,-2.0987;.6047,-.1635,1.9565;-.4505,2.0919,-.6211;.3222,2.3756,-.0973;1.9367,2.3704,.8371;1.8569,1.5216,1.3533;-1.2473,2.1908,-.0399;2.1804,3.0575,1.4652;3.384,1.566,-1.3743;2.9512,2.001,-.6117;-4.3102,.446,-.6279;-4.6618,.6345,-1.5025;1.5427,.0587,2.0692;2.0159,-.7347,1.7642;2.1525,-.8505,-1.576;2.6691,-.0129,-1.5752;2.5201,-1.4121,-.8739;2.3262,-2.3769,.7945;1.4157,-2.6696,.6064;2.8116,-3.1438,1.1137;-2.603,1.922,.9752;-2.3335,1.1609,1.5047;-3.332,1.5737,.4226; 0.5827854 0.3711647 0.2979248 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.50D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99309451647 -1012.99309452 1 1.009882955856e+03 -4.581737460235e+03 1.468898844417e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.4286 166.90 0.0154 0.000 61 62 0.64536 61 63 -0.23188 61 64 0.11855 -1012.72009796 2 Singlet-A 7.7051 160.91 0.0242 0.000 59 62 0.67478 3 Singlet-A 7.7833 159.29 0.0558 0.000 57 62 -0.10137 58 62 0.18331 60 62 0.42270 60 63 -0.24944 60 64 0.18822 61 62 -0.11402 61 63 -0.25135 61 64 0.28221 4 Singlet-A 7.8057 158.84 0.0221 0.000 57 62 0.63707 58 62 -0.18338 5 Singlet-A 7.9025 156.89 0.0368 0.000 57 62 0.19565 58 62 0.50458 58 63 -0.16254 60 62 0.21029 60 64 -0.14540 61 62 0.15312 61 63 0.23149 61 64 -0.12905 6 Singlet-A 7.9244 156.46 0.0243 0.000 56 62 0.63901 56 64 -0.12518 59 63 -0.11705 59 64 -0.10124 7 Singlet-A 7.9664 155.63 0.0406 0.000 58 62 -0.28211 58 63 0.10574 60 62 0.34364 60 63 -0.16005 60 64 0.14009 61 62 0.19608 61 63 0.37505 61 64 -0.19741 8 Singlet-A 8.1899 151.39 0.0509 0.000 55 62 0.61676 55 63 -0.17483 55 64 -0.18123 9 Singlet-A 8.2109 151.00 0.0243 0.000 55 62 -0.10291 58 62 -0.17692 60 62 0.35117 60 63 0.31288 60 64 -0.21238 61 63 -0.31480 61 64 -0.23564 10 Singlet-A 8.2342 150.57 0.0608 0.000 54 62 0.62265 54 63 0.26566 11 Singlet-A 8.2647 150.02 0.0018 0.000 58 62 -0.15433 60 62 0.12067 60 63 0.20032 60 64 -0.24590 61 63 0.25121 61 64 0.51999 12 Singlet-A 8.4122 147.39 0.0007 0.000 56 62 0.17886 59 63 0.61324 59 64 0.23666 13 Singlet-A 8.5137 145.63 0.0086 0.000 56 62 -0.11591 57 63 0.51741 57 64 0.23050 58 63 -0.31698 60 63 -0.12288 14 Singlet-A 8.5442 145.11 0.0040 0.000 57 63 0.34029 58 62 0.15438 58 63 0.47482 58 64 -0.12462 60 63 0.27829 15 Singlet-A 8.6033 144.11 0.0088 0.000 56 62 0.13694 56 63 0.46480 56 64 0.23423 56 65 -0.10612 59 62 0.11157 59 63 -0.20919 59 64 0.24831 59 65 -0.11599 16 Singlet-A 8.6584 143.20 0.0021 0.000 58 63 -0.11581 61 65 0.63678 61 66 0.19947 17 Singlet-A 8.6707 142.99 0.0022 0.000 58 63 -0.14199 58 64 0.40120 59 64 -0.13060 60 63 0.24293 60 64 0.44435 18 Singlet-A 8.7413 141.84 0.0025 0.000 53 62 -0.15453 56 63 -0.26368 56 64 -0.20871 57 64 0.11088 58 63 -0.10962 59 63 -0.16596 59 64 0.50794 60 63 0.10942 60 64 0.11313 19 Singlet-A 8.7777 141.25 0.0001 0.000 58 63 0.22911 58 64 0.49651 59 63 -0.10170 60 63 -0.28614 60 64 -0.22727 20 Singlet-A 8.8485 140.12 0.0241 0.000 53 62 0.50878 55 62 0.10140 55 63 0.10035 56 63 -0.24289 56 65 -0.11896 57 63 0.14059 57 64 -0.20035 57 65 0.10414 59 63 -0.11153 59 65 -0.10578 PT5957.600S Fri Sep 30 00:42:43 2022 -24.66357 -24.66312 -24.65563 -19.16963 -19.16740 -19.15700 -19.14438 -19.14135 -19.13803 -19.13717 -19.13426 -19.12483 -6.88127 -1.21866 -1.17702 -1.17277 -1.06999 -1.05932 -1.05007 -1.03689 -1.03097 -1.02770 -1.02313 -1.02012 -1.00828 -0.60799 -0.59261 -0.58700 -0.57468 -0.56035 -0.55772 -0.55540 -0.55197 -0.54876 -0.54143 -0.52952 -0.51831 -0.51349 -0.45892 -0.45314 -0.44851 -0.43647 -0.43243 -0.42565 -0.42276 -0.41370 -0.40730 -0.40619 -0.39984 -0.38885 -0.38549 -0.37954 -0.37347 -0.36283 -0.35494 -0.34332 -0.33966 -0.33819 -0.33381 -0.33224 -0.31714 -0.02051 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1.24718 1.25140 1.25929 1.27476 1.27781 1.29164 1.29692 1.30994 1.31458 1.32140 1.33140 1.33368 1.34999 1.35564 1.36347 1.36967 1.37595 1.39182 1.39558 1.39994 1.40667 1.42371 1.43101 1.43209 1.44750 1.45279 1.46118 1.48638 1.49272 1.49396 1.50221 1.52843 1.53454 1.54848 1.55896 1.56912 1.58382 1.60902 1.61375 1.61918 1.63338 1.64718 1.66783 1.69051 1.70166 1.71292 1.71509 1.72276 1.75683 1.77863 1.78903 1.80186 1.81524 1.85584 1.89537 1.97860 1.99188 2.00112 2.00450 2.01245 2.02640 2.06028 2.10485 2.14106 2.14555 2.21708 2.22511 2.23557 2.24303 2.26622 2.27286 2.29406 2.30783 2.30872 2.34025 2.34733 2.37286 2.37535 2.41515 2.43787 2.46244 2.46643 2.48980 2.51979 2.56896 2.62474 2.64488 2.65286 2.67124 2.68498 2.69706 2.71386 2.74948 2.77845 2.81445 2.82157 2.87711 2.89827 3.04460 3.05803 3.09139 3.09815 3.10743 3.10895 3.12023 3.12733 3.13659 3.14579 3.15596 3.16440 3.17427 3.18396 3.19294 3.23508 3.23968 3.27857 3.28683 3.28982 3.30036 3.30519 3.30883 3.31358 3.34378 3.35425 3.47465 3.63551 3.66549 3.67822 3.69179 3.70116 3.71434 3.71743 3.73448 3.77282 3.78440 3.79879 3.80693 3.81646 3.82728 3.84919 3.86922 3.87057 3.87961 3.89323 3.90153 3.90740 3.91585 3.91927 3.93263 3.93731 3.95123 3.96662 4.07864 4.22613 4.24083 4.36757 4.64650 4.66271 4.95661 4.96848 4.97226 4.98147 5.00608 5.01875 5.02943 5.07627 5.09966 5.34231 5.36567 5.36888 5.37079 5.38458 5.41164 5.43120 5.45955 5.58247 5.62022 5.62516 5.63409 5.63904 5.65178 5.66414 5.68994 5.70716 5.81901 6.32559 6.32698 6.38951 6.41920 6.43480 6.47531 6.52393 6.61824 6.71464 14.55227 49.86006 49.87244 49.87864 49.88083 49.89710 49.91006 49.92516 49.94470 49.96803 66.82184 66.84409 66.84964 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.028871 -0.415891 -0.348529 -0.437192 -0.933829 0.543629 0.536069 0.290952 0.268553 0.255233 -0.742818 0.374701 -0.725089 0.387432 0.411194 0.305069 -0.646710 0.370856 -0.599921 0.272134 -0.563178 0.343910 -0.684565 0.411850 0.328102 -0.668225 0.291010 0.323358 -0.610466 0.254643 0.378847 -0.00000 3.7040 0.7990 0.2159 3.7954 -79.0436 -71.9278 -80.5084 -0.0730 10.0908 -6.3135 -1.8836 5.2322 -3.3485 -0.0730 10.0908 -6.3135 -2.0120 -13.5480 -10.4512 75.4286 -6.9914 -29.2033 -7.3486 12.6388 20.1858 -5.4224 -2538.7992 -1159.6966 -669.6653 -53.7138 223.7722 22.3167 -40.2792 -2.1752 -35.4989 -512.5282 -421.2955 -285.0070 -96.4970 62.6186 50.9920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-005 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9930945 RMSD=2.408e-09 PG=C01 [X(B1F3H18O9)] 0 -0.8441243213 -0.751052528 1.0710220921 0 -1.8720383664 -1.4776837698 0.4458887249 0 -1.0228252568 -0.7044644451 2.4497921761 0 0.4118872421 -1.3540263935 0.7757508433 0 -0.8579275559 0.6342807675 0.514599421 0 -1.3713183385 0.7726709106 -0.3671973596 0 0.0675279586 1.1208467878 0.4582336215 0 0.0789848995 -0.02737206 3.7817614796 0 -0.1797585779 3.4159658983 -3.0621803737 0 0.9082378012 -1.5194090438 -1.027117436 0 1.3756330887 1.7564436041 0.3492376083 0 1.7497963041 1.6109419957 -0.5400356274 0 1.9686590193 1.0645626867 -2.3101475559 0 1.6224412514 0.130935663 -2.2669915683 0 1.9551258333 1.2716791117 0.9907309169 0 2.826893936 1.0244896534 -2.743458746 0 -0.2523208077 2.4634346451 -3.1717904563 0 0.6237959304 2.0855157244 -2.9532683977 0 0.8599630152 0.3056328714 4.2524209203 0 0.5650838667 1.0635767052 4.7649321602 0 0.9593509674 -1.3627909601 -1.9835383291 0 0.0628611751 -1.5575336069 -2.307222668 0 -2.0167182704 0.994424864 -1.7137657115 0 -1.4638921364 1.5678863229 -2.2916102132 0 -2.1188559188 0.1436842654 -2.1714107353 0 -1.8564998513 -1.7736730043 -2.2537543014 0 -2.0127273397 -1.9116066774 -1.3015998094 0 -2.3682214654 -2.437997603 -2.725469748 0 2.6140403498 0.1578540489 2.115939483 0 2.2738585024 -0.6919307013 1.8086376553 0 2.1634779622 0.2911704642 2.9747170976 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8441,-.7511,1.071;-1.872,-1.4777,.4459;-1.0228,-.7045,2.4498;.4119,-1.354,.7758;-.8579,.6343,.5146;-1.3713,.7727,-.3672;.0675,1.1208,.4582;.079,-.0274,3.7818;-.1798,3.416,-3.0622;.9082,-1.5194,-1.0271;1.3756,1.7564,.3492;1.7498,1.6109,-.54;1.9687,1.0646,-2.3101;1.6224,.1309,-2.267;1.9551,1.2717,.9907;2.8269,1.0245,-2.7435;-.2523,2.4634,-3.1718;.6238,2.0855,-2.9533;.86,.3056,4.2524;.5651,1.0636,4.7649;.9594,-1.3628,-1.9835;.0629,-1.5575,-2.3072;-2.0167,.9944,-1.7138;-1.4639,1.5679,-2.2916;-2.1189,.1437,-2.1714;-1.8565,-1.7737,-2.2538;-2.0127,-1.9116,-1.3016;-2.3682,-2.438,-2.7255;2.614,.1579,2.1159;2.2739,-.6919,1.8086;2.1635,.2912,2.9747; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF35 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1089.9962825166 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0337170711 0.000000 1.405486 0.000000 1.391083 2.309688 0.000000 1.424194 2.310934 2.298422 0.000000 1.492965 2.343829 2.358898 2.373604 0.000000 2.160588 2.444571 3.199813 3.001499 1.029703 0.000000 2.170398 3.242596 2.913235 2.518809 1.047087 1.694946 0.000000 2.953634 4.127704 1.856497 3.302565 3.462649 4.467360 3.516301 0.000000 5.906673 6.254452 6.933293 6.150820 4.581598 3.958504 4.209755 7.665707 0.000000 2.839601 3.146653 4.059808 1.877245 3.183490 3.299318 3.143885 5.102857 5.448224 0.000000 3.425760 4.584353 4.027530 3.284166 2.505072 3.004468 1.458425 4.079892 4.100126 3.583856 0.000000 3.860434 4.861002 4.689095 3.508893 2.977641 3.236345 2.016621 4.914633 3.652740 3.277891 0.975692 0.000000 4.758205 5.367468 5.893680 4.218516 4.019195 3.875010 3.358780 6.471054 3.272667 3.073690 2.811176 1.865403 0.000000 4.243134 4.707310 5.472054 3.595669 3.760696 3.603282 3.290066 6.244576 3.830362 2.184265 3.089959 2.277941 0.996689 0.000000 3.454518 4.743736 3.860336 3.053217 2.923397 3.627425 1.967061 3.605175 5.057844 3.599703 0.991122 1.581299 3.307398 3.467669 0.000000 5.583833 6.205866 6.691747 4.886147 4.934077 4.830633 4.227791 7.157927 3.854958 3.619184 3.493807 2.521733 0.962253 1.573584 3.842558 0.000000 5.355802 5.589589 6.498573 5.531479 4.159571 3.460720 3.883545 7.393630 0.961559 4.670071 3.943058 3.414872 2.762612 3.126331 4.860009 3.425725 0.000000 5.137687 5.520856 6.299874 5.077493 4.040754 3.520200 3.588644 7.079671 1.558095 4.097127 3.402954 2.704956 1.806822 2.299707 4.241450 2.454269 0.978854 0.000000 3.760558 5.013356 2.795471 3.878463 4.126799 5.151467 3.960857 0.970742 8.016145 5.586290 4.195904 5.046115 6.698693 6.566173 3.573688 7.302596 7.811031 7.426016 0.000000 4.350140 5.572406 3.317725 4.667102 4.502731 5.492999 4.335723 1.546960 8.206840 6.351174 4.542622 5.463134 7.212959 7.171874 4.027421 7.841763 8.100575 7.785784 0.961301 0.000000 3.599595 3.732570 4.900697 2.813089 3.678517 3.550320 3.595282 5.983065 5.029668 0.970506 3.917239 3.398763 2.649042 1.658690 4.096130 3.124789 4.185701 3.597748 6.456059 7.182239 0.000000 3.589648 3.365982 4.953346 3.109334 3.689794 3.354165 3.849869 6.278326 5.036320 1.534531 4.445514 4.000992 3.241522 2.298877 4.739368 3.807496 4.124925 3.742169 6.865543 7.558956 0.972826 0.000000 3.489514 3.285782 4.605352 4.196551 2.537343 1.509623 3.012913 5.969662 3.325132 3.917425 4.042858 3.993040 4.030363 3.780893 4.813182 4.951944 2.719729 3.114348 6.659213 6.974526 3.806078 3.345046 0.000000 4.131451 4.115335 5.276269 4.633015 3.018878 2.084299 3.179109 6.466155 2.378692 4.093572 3.882336 3.660282 3.469306 3.404539 4.748809 4.348597 1.744887 2.250372 7.058182 7.359746 3.815218 3.478429 0.984063 0.000000 3.597063 3.088691 4.824537 4.163359 3.007537 2.051736 3.556705 6.348230 3.906584 3.638486 4.600665 4.447550 4.192260 3.742540 5.279095 5.056036 3.141012 3.450239 7.082740 7.494170 3.432218 2.769924 0.971407 1.572189 0.000000 3.622816 2.715865 4.895056 3.807832 3.802522 3.205989 4.408515 6.574429 5.513381 3.035303 5.448300 5.234293 4.763465 3.966200 5.859125 5.477564 4.622690 4.640531 7.350714 7.948334 2.858471 1.932232 2.824823 3.364757 1.936974 0.000000 2.888227 1.806045 4.063255 3.241148 3.333719 2.913736 4.076794 5.810866 5.902749 2.959932 5.259358 5.210078 5.072099 4.280001 5.579601 5.841366 5.073227 5.065200 6.634429 7.231849 3.098304 2.333391 2.935118 3.658991 2.234291 0.974695 0.000000 4.425156 3.350510 5.621260 4.600276 4.713590 4.106538 5.360431 7.358260 6.258725 3.803076 6.408089 6.174796 5.590076 4.768124 6.801704 6.243266 5.357264 5.428281 8.163311 8.773336 3.574810 2.619219 3.595640 4.129546 2.652215 0.962134 1.559124 0.000000 3.725167 5.058553 3.752578 2.988539 3.853029 4.735721 3.187486 3.039042 6.725588 3.949909 2.685214 3.148426 4.563867 4.493782 1.714896 4.940659 6.441414 5.777008 2.768245 3.469253 4.675048 5.386598 6.067159 6.168000 6.386069 6.542992 6.113037 7.416240 0.000000 3.204589 4.434293 3.358476 2.229835 3.638881 4.490727 3.158741 3.025281 6.827878 3.254404 2.988510 3.330785 4.488074 4.208587 2.150889 4.896277 6.414248 5.754360 2.994380 3.839452 4.069224 4.751640 5.801738 5.990792 5.986232 5.893476 5.434704 6.719806 0.965553 0.000000 3.708902 5.080277 3.379255 3.257329 3.911367 4.888253 3.378470 2.257853 7.190218 4.568206 3.108194 3.777091 5.344706 5.271993 2.222838 5.803052 6.952292 6.382108 1.825346 2.521179 5.363749 5.977390 6.320639 6.520891 6.696474 6.910913 6.370228 7.776682 0.978917 1.529187 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9939,-1.2535,-.1219;-.2623,-2.4496,-.0243;-2.2935,-1.4887,-.5586;-1.0296,-.6128,1.1496;-.2902,-.3633,-1.0921;.687,-.6016,-1.3126;-.366,.6661,-.9164;-3.7332,-.3286,-.7257;3.3726,2.1982,-2.0987;.6047,-.1635,1.9565;-.4505,2.0919,-.6211;.3222,2.3756,-.0973;1.9367,2.3704,.8371;1.8569,1.5216,1.3533;-1.2473,2.1908,-.0399;2.1804,3.0575,1.4652;3.384,1.566,-1.3743;2.9512,2.001,-.6117;-4.3102,.446,-.6279;-4.6618,.6345,-1.5025;1.5427,.0587,2.0692;2.0159,-.7347,1.7642;2.1525,-.8505,-1.576;2.6691,-.0129,-1.5752;2.5201,-1.4121,-.8739;2.3262,-2.3769,.7945;1.4157,-2.6696,.6064;2.8116,-3.1438,1.1137;-2.603,1.922,.9752;-2.3335,1.1609,1.5047;-3.332,1.5737,.4226; 0.5827854 0.3711647 0.2979248 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.15D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 741 741 741 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00037371061 -1013.04352915961 -0.043155449003 -1013.04376192932 -0.000232769704 -1013.04406235120 -0.000300421887 -1013.04408148692 -0.000019135720 -1013.04408282811 -0.000001341186 -1013.04408292147 -0.000000093359 -1013.04408293626 -0.000000014793 -1013.04408293646 -0.000000000199 -1013.04408293666 -0.000000000201 -1013.04408294 10 1.009735935411e+03 -4.582009170139e+03 1.469266586346e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3133.700S Fri Sep 30 00:49:15 2022 -24.66026 -24.65891 -24.65286 -19.16699 -19.16348 -19.15496 -19.14357 -19.13944 -19.13682 -19.13586 -19.13254 -19.12407 -6.86920 -1.21324 -1.17227 -1.16820 -1.06571 -1.05570 -1.04726 -1.03458 -1.02823 -1.02477 -1.02040 -1.01745 -1.00576 -0.60284 -0.58824 -0.58316 -0.57175 -0.55762 -0.55423 -0.55231 -0.54953 -0.54587 -0.53789 -0.52672 -0.51406 -0.50922 -0.45718 -0.45146 -0.44609 -0.43374 -0.42984 -0.42467 -0.42141 -0.41193 -0.40569 -0.40448 -0.39836 -0.38754 -0.38337 -0.37925 -0.37150 -0.36088 -0.35344 -0.34255 -0.33851 -0.33696 -0.33325 -0.33148 -0.31691 -0.02007 0.00030 0.00809 0.02503 0.04209 0.04804 0.05605 0.06724 0.08485 0.08960 0.09674 0.09903 0.10875 0.11844 0.12373 0.12839 0.13573 0.13886 0.14301 0.14730 0.15604 0.15958 0.16455 0.16788 0.17414 0.17638 0.17897 0.18570 0.19485 0.19791 0.20149 0.20221 0.21166 0.21805 0.22392 0.23101 0.23268 0.23584 0.23953 0.24470 0.24606 0.24928 0.25885 0.25991 0.26452 0.26795 0.27517 0.27832 0.27943 0.28790 0.29137 0.29327 0.30410 0.31289 0.31779 0.32454 0.33405 0.34121 0.34883 0.36074 0.36460 0.37277 0.38364 0.38691 0.40011 0.40377 0.41099 0.41958 0.42680 0.43034 0.44434 0.45579 0.46364 0.46969 0.47794 0.47932 0.48390 0.49077 0.50448 0.51363 0.52449 0.52908 0.53536 0.53933 0.54708 0.55091 0.55474 0.56443 0.57203 0.57617 0.59292 0.60216 0.60782 0.60962 0.62833 0.63249 0.63978 0.65258 0.66322 0.66369 0.67762 0.68249 0.68762 0.69282 0.70634 0.71539 0.71876 0.74105 0.74256 0.74405 0.75363 0.76883 0.78102 0.78894 0.79949 0.80826 0.81446 0.81958 0.82665 0.83425 0.84698 0.85531 0.85678 0.86549 0.86688 0.87453 0.88689 0.90035 0.90495 0.90943 0.91635 0.92306 0.92859 0.93942 0.94471 0.95298 0.96407 0.97212 0.97410 0.98045 0.98334 0.98912 0.99889 1.00420 1.01144 1.01758 1.02577 1.03021 1.03860 1.04195 1.04621 1.05107 1.06287 1.07313 1.07438 1.08020 1.08630 1.09395 1.09889 1.10958 1.11340 1.11920 1.12829 1.13030 1.14209 1.15592 1.15964 1.16969 1.17524 1.18542 1.19357 1.20226 1.20463 1.20816 1.23163 1.23589 1.24594 1.24732 1.25377 1.26238 1.27372 1.28062 1.28351 1.28922 1.29452 1.31095 1.31381 1.32819 1.33263 1.33545 1.34701 1.35113 1.36208 1.36682 1.37747 1.38089 1.39499 1.39985 1.40580 1.41961 1.42744 1.44012 1.44797 1.46080 1.46457 1.47406 1.48774 1.49831 1.50085 1.51165 1.52555 1.52742 1.53158 1.54179 1.55391 1.55920 1.56720 1.57954 1.58875 1.59962 1.61490 1.62493 1.63641 1.64581 1.65684 1.65927 1.68291 1.68883 1.70081 1.71072 1.72740 1.73369 1.75793 1.77335 1.78442 1.79493 1.80249 1.82025 1.83039 1.84087 1.86367 1.87219 1.91845 1.92370 1.94715 1.97061 1.97860 2.00993 2.04059 2.05427 2.06178 2.08676 2.09819 2.10351 2.12731 2.15288 2.18921 2.20230 2.21774 2.24211 2.25020 2.26687 2.27890 2.31777 2.33030 2.36583 2.40588 2.43649 2.51424 2.57613 2.59486 2.63465 2.66256 2.68470 2.70247 2.71596 2.73611 2.74559 2.76478 2.78028 2.79174 2.80696 2.82298 2.83069 2.84263 2.87121 2.87532 2.91674 2.94892 2.96953 3.01204 3.05227 3.07985 3.10823 3.13089 3.14065 3.15709 3.17274 3.18755 3.20129 3.20993 3.22719 3.24027 3.25586 3.26759 3.29233 3.30004 3.31243 3.32033 3.35379 3.35968 3.36017 3.36500 3.37534 3.38531 3.39874 3.40534 3.41301 3.42524 3.43449 3.44619 3.44992 3.45821 3.46339 3.47176 3.47786 3.48824 3.49580 3.49978 3.51137 3.51367 3.53166 3.54233 3.54589 3.56899 3.57588 3.61254 3.65483 3.67715 3.69592 3.71964 3.76748 3.79785 3.81726 3.85283 3.86575 3.87218 3.92793 3.93855 3.99901 4.00459 4.00971 4.02010 4.05924 4.09110 4.10178 4.11574 4.13421 4.14256 4.15019 4.16803 4.17775 4.18743 4.22247 4.22933 4.24742 4.25860 4.28768 4.30019 4.30347 4.32350 4.33463 4.35322 4.37786 4.39774 4.41536 4.42595 4.60742 4.62159 4.62591 4.62950 4.63307 4.66819 4.67802 4.68794 4.69703 4.71069 4.72396 4.72646 4.73398 4.75291 4.75925 4.76151 4.79083 4.79677 4.80524 4.81615 4.83951 4.84695 4.85583 4.86448 4.87803 4.90766 4.91819 4.93093 4.94221 4.97857 4.98969 5.02287 5.05425 5.06310 5.06515 5.08738 5.09771 5.10187 5.11291 5.12658 5.13005 5.14002 5.14849 5.15894 5.16731 5.17964 5.18439 5.19820 5.20669 5.21109 5.23512 5.23928 5.24721 5.26424 5.27223 5.27940 5.28641 5.29581 5.30299 5.31412 5.32664 5.33680 5.34772 5.35579 5.36558 5.37065 5.38701 5.40062 5.41412 5.41898 5.43373 5.45067 5.45729 5.46616 5.47025 5.47312 5.48594 5.48775 5.50931 5.52536 5.53456 5.55835 5.56337 5.56763 5.57495 5.59047 5.59630 5.60290 5.61315 5.62226 5.62884 5.64933 5.66904 5.69459 5.70386 5.71847 5.73136 5.75220 5.76010 5.76449 5.77154 5.77380 5.78681 5.79835 5.82827 5.85595 5.87383 5.88671 5.95512 6.10424 6.44968 6.49622 6.52952 6.53293 6.56009 6.63384 6.63908 6.64435 6.64948 6.65723 6.67272 6.70271 6.73722 6.74185 6.77814 6.82002 6.86909 6.87130 6.91219 6.91503 6.93575 6.94894 6.96047 6.97069 6.98451 6.99260 6.99844 7.00722 7.01654 7.02065 7.03291 7.04418 7.06517 7.07770 7.08976 7.12111 7.13906 7.15329 7.16616 7.23062 7.36419 7.37263 7.41576 7.46002 7.48571 7.66834 8.04819 8.06808 14.32354 14.34712 14.35112 14.36364 14.37826 14.38907 14.39243 14.40138 14.40385 14.40470 14.41517 14.41900 14.42099 14.42778 14.43661 14.44406 14.45085 14.45934 14.46128 14.46357 14.46759 14.47246 14.48188 14.48906 14.49659 14.51793 14.59609 14.64836 14.65499 14.65838 14.65890 14.66510 14.68112 14.70376 14.71897 14.77684 14.90860 15.02186 15.03337 15.03998 15.04786 15.05629 15.07571 15.08215 15.09151 16.01862 19.34135 19.35848 19.36420 19.36894 19.38548 19.39532 19.40162 19.43389 19.46935 19.50099 19.52404 19.58305 19.60447 19.63352 19.68048 49.98297 49.98893 50.00173 50.01988 50.03980 50.04644 50.05465 50.06064 50.14072 66.98818 67.06816 67.07798 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.182477 -0.401485 -0.517899 -0.393126 -1.083861 0.621537 0.651113 0.367411 0.231175 0.288558 -0.843776 0.368130 -0.739226 0.470017 0.457462 0.265158 -0.647347 0.398656 -0.618786 0.233967 -0.615736 0.322127 -0.751427 0.444373 0.309490 -0.620919 0.335950 0.279526 -0.621503 0.253472 0.374492 -0.00000 3.6392 0.8771 0.1899 3.7483 -77.8245 -71.5421 -79.7698 -0.3787 9.5008 -5.9411 -1.4457 4.8367 -3.3910 -0.3787 9.5008 -5.9411 -1.9146 -12.2182 -10.4359 71.8900 -5.8801 -27.6242 -6.2700 12.5683 19.6388 -5.2859 -2504.3891 -1157.8236 -663.7719 -59.1748 212.2319 20.1790 -36.9030 -2.9599 -33.7365 -511.0232 -420.5980 -283.9819 -94.3422 60.5808 49.2281 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-005 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0440829 RMSD=3.327e-09 Dipole=0.0255686,0.3187789,-1.4395898 Quadrupole=-4.3535587,2.7315207,1.622038,5.6217721,-2.6908475,5.1320479 PG=C01 [X(B1F3H18O9)] 0 -0.8441243213 -0.751052528 1.0710220921 0 -1.8720383664 -1.4776837698 0.4458887249 0 -1.0228252568 -0.7044644451 2.4497921761 0 0.4118872421 -1.3540263935 0.7757508433 0 -0.8579275559 0.6342807675 0.514599421 0 -1.3713183385 0.7726709106 -0.3671973596 0 0.0675279586 1.1208467878 0.4582336215 0 0.0789848995 -0.02737206 3.7817614796 0 -0.1797585779 3.4159658983 -3.0621803737 0 0.9082378012 -1.5194090438 -1.027117436 0 1.3756330887 1.7564436041 0.3492376083 0 1.7497963041 1.6109419957 -0.5400356274 0 1.9686590193 1.0645626867 -2.3101475559 0 1.6224412514 0.130935663 -2.2669915683 0 1.9551258333 1.2716791117 0.9907309169 0 2.826893936 1.0244896534 -2.743458746 0 -0.2523208077 2.4634346451 -3.1717904563 0 0.6237959304 2.0855157244 -2.9532683977 0 0.8599630152 0.3056328714 4.2524209203 0 0.5650838667 1.0635767052 4.7649321602 0 0.9593509674 -1.3627909601 -1.9835383291 0 0.0628611751 -1.5575336069 -2.307222668 0 -2.0167182704 0.994424864 -1.7137657115 0 -1.4638921364 1.5678863229 -2.2916102132 0 -2.1188559188 0.1436842654 -2.1714107353 0 -1.8564998513 -1.7736730043 -2.2537543014 0 -2.0127273397 -1.9116066774 -1.3015998094 0 -2.3682214654 -2.437997603 -2.725469748 0 2.6140403498 0.1578540489 2.115939483 0 2.2738585024 -0.6919307013 1.8086376553 0 2.1634779622 0.2911704642 2.9747170976