Gaussian 16 GINC-CIBELES2-131 LAMSABHI Optimization 9Agua-BF3 CONF53 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1245,-1.3063,-.7101;.8747,.0993,-.6659;.6742,-1.7846,-1.9428;2.4512,-1.5332,-.4953;.3305,-1.9887,.3556;-.7293,-1.9179,.2849;.6326,-1.7643,1.3014;-.5411,1.0639,-1.1736;.561,1.7993,2.0819;-2.3669,-1.5716,-3.3072;1.0612,-1.2552,2.6831;.7087,-.3413,2.7833;-2.1098,-1.7173,.1807;-2.3081,-.8499,.6284;2.0183,-1.1906,2.7238;-2.31,-1.5835,-.7603;.0124,1.2259,2.6936;-.0863,1.7113,3.5154;-1.3247,1.604,-1.3606;-1.8057,1.105,-2.0307;-1.9516,-1.0641,-2.6076;-1.0246,-1.3451,-2.5843;-.1132,3.9946,-.6745;.3283,4.403,-1.4207;-.6847,3.3008,-1.0463;-2.379,.7073,1.2021;-2.1927,1.2228,.4043;-1.6327,.8873,1.798;1.4691,2.5995,1.0373;.9332,3.1897,.4621;1.8257,1.9305,.4457; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212043/Gau-23198.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212043/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF53/ #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 CONF53 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 5 5 6 7 8 9 9 10 11 11 12 13 13 14 16 17 19 19 21 23 23 23 26 26 29 29 2 3 4 5 8 22 6 7 13 11 19 17 29 21 12 15 17 14 16 26 21 18 20 25 22 24 25 30 27 28 30 31 1.4284 1.3968 1.3629 1.4939 1.7867 1.8683 1.0645 1.0179 1.399 1.5337 0.97 1.002 1.5988 0.9589 0.9847 0.9601 1.7172 0.996 0.9714 1.661 1.9521 0.9596 0.9641 1.8406 0.969 0.9584 0.9727 1.7421 0.968 0.9718 0.983 0.9616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 13 9 9 12 8 8 20 10 10 16 3 24 24 25 19 14 14 27 9 9 30 1 1 1 1 1 1 2 3 5 5 5 11 11 11 13 13 13 16 17 17 17 19 19 19 21 21 21 22 23 23 23 25 26 26 26 29 29 29 3 4 5 4 5 5 8 22 6 7 7 12 15 15 14 16 16 21 12 18 18 20 25 25 16 22 22 21 25 30 30 23 27 28 28 30 31 31 107.9336 109.2195 109.5383 113.3238 107.5654 109.1985 131.3791 121.0371 116.8344 113.858 110.0256 107.4426 109.8198 106.8581 106.7285 107.171 105.9264 156.2912 109.3985 106.8374 117.2987 104.4138 101.5048 140.2983 118.0444 106.1647 94.3442 161.1549 106.0869 115.3523 105.8276 157.992 101.909 110.6536 105.0051 111.9086 105.3287 105.0686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 2 17 11 13 23 5 5 2 17 11 13 23 6 7 8 9 12 14 30 6 7 8 9 12 14 30 13 11 19 29 17 26 29 13 11 19 29 17 26 29 8 23 10 1 2 2 2 8 23 10 1 2 2 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.8084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.3383 183.1711 175.1609 171.4673 168.8021 170.8005 181.5208 179.6708 175.5904 180.9616 176.312 177.6772 181.9457 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 12 12 18 18 6 14 13 13 8 20 10 16 24 30 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 13 13 16 16 19 19 21 21 23 23 23 23 23 23 2 2 2 3 3 3 5 5 5 5 5 5 19 19 22 11 11 11 11 13 13 13 13 17 17 17 17 26 26 26 26 29 29 29 29 16 16 21 21 25 25 22 22 25 25 29 29 29 29 8 8 8 22 22 22 6 7 6 7 6 7 20 25 21 12 15 12 15 14 16 14 16 9 18 9 18 27 28 27 28 30 31 30 31 21 21 10 22 23 23 3 3 19 19 9 31 9 31 42.6722 166.2821 -74.1637 -48.6411 -169.7275 69.4683 62.4856 -67.5571 -54.5822 175.3752 -177.9474 52.0099 -26.0393 -177.0335 -21.4431 73.4568 -41.2053 -57.1313 -171.7934 -84.5654 27.6707 45.4094 157.6456 -73.1721 163.5785 42.7154 -80.5339 85.0956 -24.1833 -25.8763 -135.1552 141.1837 28.286 -90.7872 156.3152 -26.7982 86.8717 145.5755 34.6709 -23.7321 -153.7344 -145.7158 -24.8561 116.9612 -6.0601 -171.1427 -60.4307 -55.9664 54.7456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1096.5580261082 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= 1.63D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 29 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00162 0.00289 0.00465 0.00513 0.00596 0.00635 0.00767 0.00930 0.01065 0.01519 0.01654 0.01841 0.01972 0.02056 0.02423 0.02574 0.02764 0.02816 0.02969 0.03306 0.03552 0.03651 0.03878 0.03983 0.04480 0.04918 0.05072 0.05252 0.05636 0.05776 0.05928 0.06313 0.07066 0.07131 0.07212 0.07809 0.08227 0.08471 0.08792 0.08938 0.09744 0.10031 0.10298 0.10516 0.11331 0.11718 0.11784 0.12537 0.12780 0.13081 0.13645 0.14306 0.15023 0.15822 0.16508 0.17465 0.18152 0.19199 0.19918 0.20855 0.21685 0.29376 0.31740 0.37086 0.38948 0.42888 0.44357 0.46645 0.48906 0.49266 0.50424 0.51236 0.51698 0.52400 0.52805 0.53206 0.53781 0.54582 0.54889 0.55390 0.55565 0.55685 0.55796 0.56506 1.04064 2.33681 -3.88506946e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.72395 2.65889 2.57971 2.83775 3.38449 3.42221 1.97792 1.90807 2.75786 2.97943 1.83992 1.89257 3.08803 1.81834 1.86164 1.81807 3.30114 1.87582 1.83704 3.22679 3.70792 1.81870 1.83475 3.46533 1.84238 1.81618 1.84525 3.38836 1.83843 1.84068 1.85343 1.82839 1.88134 1.92046 1.89182 1.99111 1.86546 1.91061 2.17194 2.24291 2.01561 1.98751 1.91277 1.95711 2.03583 1.87336 1.86226 1.91046 1.84930 2.67374 1.85550 1.87134 2.11117 1.81162 1.77539 2.46658 2.19138 1.86496 1.66435 2.74516 1.86838 2.19393 1.84899 2.66609 1.74876 2.00080 1.83902 1.98515 1.85625 1.83717 3.08533 3.05843 3.18614 2.97354 2.96532 2.92029 2.96184 3.17683 3.08672 3.01480 3.13783 3.06395 3.08979 3.28662 0.64386 2.82503 -1.36937 -0.86975 -3.00805 1.16078 1.17968 -1.05637 -0.84388 -3.07993 -3.00856 1.03857 -0.35951 -3.02756 -0.18998 1.27479 -0.88502 -0.97251 -3.13232 -1.51368 0.46696 0.73063 2.71127 -1.16288 2.96256 1.05633 -1.10142 1.42365 -0.49256 -0.55103 -2.46723 2.51369 0.52973 -1.47896 2.82026 -0.46366 1.53840 2.66447 0.65468 -0.65055 -2.92764 -2.88551 -0.62191 2.55508 0.17700 2.86632 -1.46738 -1.25646 0.69303 0.00006 -0.00005 0.00002 -0.00007 0.00006 -0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00003 0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00003 -0.00000 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00000 -0.00003 0.00000 0.00001 0.00004 0.00001 0.00003 -0.00000 -0.00002 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00004 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00010 -0.00001 0.00017 -0.00036 0.00141 -0.00015 -0.00003 -0.00004 0.00010 0.00057 -0.00008 -0.00008 0.00025 -0.00001 -0.00006 -0.00001 0.00059 -0.00003 0.00002 -0.00008 -0.00109 -0.00003 -0.00002 0.00098 -0.00001 -0.00004 -0.00006 0.00026 -0.00007 -0.00002 -0.00002 0.00000 0.00002 -0.00023 0.00010 -0.00013 0.00023 0.00003 -0.00035 0.00004 -0.00007 -0.00044 -0.00006 -0.00012 -0.00024 -0.00010 -0.00024 0.00035 0.00000 -0.00053 0.00053 0.00017 -0.00026 -0.00003 0.00002 0.00034 0.00017 -0.00005 0.00041 -0.00020 0.00011 0.00006 0.00003 -0.00018 0.00053 -0.00018 0.00003 -0.00028 -0.00007 -0.00006 -0.00001 0.00004 0.00025 -0.00042 0.00010 0.00027 0.00012 0.00001 -0.00017 -0.00091 -0.00020 0.00092 -0.00024 -0.00065 -0.00075 -0.00105 -0.00109 -0.00129 -0.00093 -0.00105 -0.00006 0.00051 -0.00026 0.00031 -0.00027 0.00031 0.00130 0.00056 0.00282 -0.00002 0.00038 0.00047 0.00088 0.00060 0.00064 -0.00013 -0.00009 0.00002 -0.00026 -0.00061 -0.00089 0.00018 -0.00012 -0.00017 -0.00046 -0.00047 -0.00014 -0.00024 0.00010 0.00033 0.00022 -0.00003 -0.00039 0.00050 0.00005 -0.00208 -0.00171 -0.00066 -0.00084 -0.00030 -0.00041 -0.00010 -0.00021 0.00007 -0.00008 -0.00003 -0.00005 0.00041 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00003 -0.00009 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0.00027 0.00020 0.00009 0.00017 -0.00008 0.00014 -0.00041 0.00182 -0.00016 -0.00001 -0.00008 0.00009 0.00056 -0.00011 -0.00005 0.00016 -0.00000 -0.00007 -0.00000 0.00043 -0.00000 0.00003 -0.00026 -0.00108 -0.00002 -0.00005 0.00078 0.00001 -0.00003 -0.00009 -0.00006 -0.00006 -0.00002 0.00000 -0.00001 -0.00005 -0.00013 0.00000 -0.00010 0.00022 0.00007 -0.00042 0.00018 -0.00004 -0.00028 -0.00000 -0.00007 -0.00024 -0.00012 -0.00016 0.00030 0.00004 -0.00061 0.00051 0.00013 -0.00019 0.00003 -0.00018 0.00037 0.00027 -0.00006 0.00041 -0.00020 0.00003 -0.00005 0.00013 -0.00016 0.00037 -0.00026 -0.00002 -0.00052 -0.00014 0.00003 0.00029 -0.00005 0.00025 -0.00026 -0.00013 0.00014 0.00007 -0.00011 -0.00044 -0.00087 -0.00017 0.00054 -0.00024 -0.00097 -0.00071 -0.00096 -0.00095 -0.00142 -0.00115 -0.00133 -0.00013 0.00017 -0.00020 0.00011 -0.00025 0.00005 0.00100 0.00037 0.00312 -0.00008 0.00027 0.00026 0.00062 0.00046 0.00063 0.00016 0.00033 0.00028 -0.00010 -0.00032 -0.00070 -0.00017 -0.00027 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-3.13170 -1.51322 0.46758 0.73079 2.71159 -1.16260 2.96246 1.05601 -1.10211 1.42347 -0.49283 -0.55152 -2.46782 2.51354 0.52993 -1.47883 2.82075 -0.46338 1.53865 2.66468 0.65451 -0.64983 -2.92716 -2.88793 -0.62386 2.55394 0.17582 2.86640 -1.46752 -1.25636 0.69291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000019 0.001515 0.000445 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.921351e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 5 5 6 7 8 9 9 10 11 11 12 13 13 14 16 17 19 19 21 23 23 23 26 26 29 29 2 3 4 5 8 22 6 7 13 11 19 17 29 21 12 15 17 14 16 26 21 18 20 25 22 24 25 30 27 28 30 31 1.4415 1.407 1.3651 1.5017 1.791 1.811 1.0467 1.0097 1.4594 1.5766 0.9736 1.0015 1.6341 0.9622 0.9851 0.9621 1.7469 0.9926 0.9721 1.7075 1.9621 0.9624 0.9709 1.8338 0.9749 0.9611 0.9765 1.793 0.9729 0.974 0.9808 0.9675 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 13 9 9 12 8 8 20 10 10 16 3 24 24 25 19 14 14 27 9 9 30 1 1 1 1 1 1 2 3 5 5 5 11 11 11 13 13 13 16 17 17 17 19 19 19 21 21 21 22 23 23 23 25 26 26 26 29 29 29 3 4 5 4 5 5 8 22 6 7 7 12 15 15 14 16 16 21 12 18 18 20 25 25 16 22 22 21 25 30 30 23 27 28 28 30 31 31 107.7929 110.0342 108.3932 114.0821 106.8828 109.47 124.4431 128.5094 115.4861 113.8759 109.5936 112.1343 116.6444 107.3357 106.6995 109.4613 105.957 153.1939 106.3126 107.2202 120.9614 103.798 101.7224 141.3249 125.5566 106.8544 95.3605 157.2863 107.0503 125.7027 105.9393 152.7556 100.1966 114.6376 105.3679 113.7409 106.3554 105.2623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 2 17 11 13 23 5 5 2 17 11 13 6 7 8 9 12 14 30 6 7 8 9 12 14 13 11 19 29 17 26 29 13 11 19 29 17 26 8 23 10 1 2 2 2 8 23 10 1 2 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.7762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.2349 182.5524 170.3714 169.9003 167.3204 169.7011 182.019 176.856 172.7352 179.7844 175.5517 177.0317 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 12 12 18 18 6 14 13 13 8 20 10 16 24 30 24 24 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 13 13 16 16 19 19 21 21 23 23 23 23 23 2 2 2 3 3 3 5 5 5 5 5 5 19 19 22 11 11 11 11 13 13 13 13 17 17 17 17 26 26 26 26 29 29 29 29 16 16 21 21 25 25 22 22 25 25 29 29 29 8 8 8 22 22 22 6 7 6 7 6 7 20 25 21 12 15 12 15 14 16 14 16 9 18 9 18 27 28 27 28 30 31 30 31 21 21 10 22 23 23 3 3 19 19 9 31 9 36.8904 161.8621 -78.4593 -49.8332 -172.3488 66.5079 67.5905 -60.5258 -48.351 -176.4673 -172.3779 59.5059 -20.5986 -173.4664 -10.8848 73.0399 -50.7082 -55.7207 -179.4688 -86.7276 26.7546 41.8621 155.3443 -66.628 169.7421 60.5234 -63.1065 81.5689 -28.2214 -31.5719 -141.3621 144.0238 30.3514 -84.7384 161.5892 -26.5657 88.1436 152.6627 37.5103 -37.2736 -167.7412 -165.3276 -35.6325 146.3951 10.1416 164.2281 -84.0744 -71.9896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0339098285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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3.508556 3.628086 0.980795 0.000000 3.276438 2.004187 4.290632 3.614371 3.917298 4.293149 3.694999 2.695345 2.120594 6.313639 3.799241 3.350918 5.064356 4.695870 3.923994 5.276775 2.992846 3.689679 3.397724 4.201902 5.408642 5.047800 3.091685 3.731380 3.205104 4.162754 3.742559 3.672232 0.967543 1.548452 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:1.5866,.625,-1.0322;.2459,.1235,-1.2015;2.4654,-.4728,-1.0795;1.8471,1.5877,-1.9644;1.7012,1.2163,.3434;1.6424,.5327,1.1338;1.0678,1.9843,.5122;-.3485,-1.4262,-.5286;-2.5344,1.3309,.1628;2.6941,-3.3792,.5439;-.0265,3.0765,.8214;-.9208,2.6818,.9432;1.47,-.4405,2.2076;.4947,-.505,2.3803;-.1134,3.7925,.1846;1.7448,-1.3192,1.8955;-2.3547,1.6933,1.079;-3.1811,2.062,1.4068;-.7141,-2.2005,-.0651;.0692,-2.7312,.1526;2.0489,-2.6666,.5019;2.3691,-2.0344,-.1677;-3.1914,-1.9679,-1.2092;-3.4813,-2.5629,-1.9061;-2.3732,-2.3451,-.8327;-1.2054,-.6373,2.2915;-1.2911,-1.2617,1.5504;-1.6611,.1729,2.0003;-2.5553,.7118,-1.3493;-2.8844,-.2111,-1.3937;-1.633,.6675,-1.6383; 0.4888419 0.4112309 0.3514404 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= 406 406 406 406 406 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= 1.57D-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= 405 404 404 404 405 MxSgAt= 31 MxSgA2= 31. 1 -7.10416815e-01 -9.08735858e-01 -1.69951313e-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 -0.000425162 -0.002841750 0.001282808 -0.002944423 0.008515880 0.002261655 -0.005396254 -0.001554183 -0.006108463 0.008069155 -0.001759690 0.002590354 -0.001534724 -0.001322812 0.002645349 0.004214225 0.000307760 -0.000232414 -0.000712921 -0.000503346 -0.003976432 0.003983508 -0.003149582 0.000256605 0.000587693 0.001156513 0.000394733 -0.001643497 -0.001158213 -0.003067011 -0.000914432 -0.001411467 0.000855959 -0.000053458 0.001531516 0.000643027 -0.002470526 -0.000891452 0.000553692 -0.000722481 -0.000591938 -0.000413310 0.003080069 -0.000021419 0.001217313 -0.001332609 0.000574249 -0.002218550 -0.002551967 -0.002659355 -0.000688527 -0.000308463 0.001806585 0.002844111 -0.002118474 0.003130245 0.002994968 -0.001746331 -0.002272760 -0.002655205 -0.002069399 0.003418646 0.004536587 0.005677802 -0.001951559 -0.000444915 0.000508076 0.000549111 0.003639709 0.000927152 0.002463236 -0.002855877 -0.002385775 -0.002518595 -0.002279759 -0.002391558 -0.001486978 0.001412795 0.000977409 0.002649232 -0.003101618 0.002460022 0.001364675 0.002113201 -0.000122919 0.000909648 0.002161802 -0.000114501 0.001038916 -0.001067270 0.001474763 -0.003321112 -0.003295317 0.008515880 0.002569306 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99407861768 -1012.99408053538 -0.000001917701 -1012.99408051570 0.000000019687 -1012.99408056969 -0.000000053998 -1012.99408057006 -0.000000000368 -1012.99408057013 -0.000000000066 -1012.99408057014 -0.000000000015 -1012.99408057 7 1.009879419984e+03 -4.595732476947e+03 1.475856090454e+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) PT24675.600S Fri Sep 30 00:00:43 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.928138 -0.431684 -0.374193 -0.329592 -0.904650 0.575868 0.540261 0.266505 0.438086 0.313961 -0.684380 0.427364 -0.725640 0.414048 0.277308 0.341827 -0.787246 0.301547 -0.647770 0.348260 -0.648718 0.286755 -0.648003 0.273542 0.362909 -0.643544 0.329430 0.356614 -0.635475 0.409946 0.268524 -0.00000 -24.66579 -24.66210 -24.64467 -19.17315 -19.16847 -19.15441 -19.15343 -19.14824 -19.14198 -19.13821 -19.13321 -19.12307 -6.87798 -1.21627 -1.17543 -1.16823 -1.07570 -1.05810 -1.04930 -1.04205 -1.03733 -1.03102 -1.02682 -1.01664 -1.00811 -0.60661 -0.59629 -0.58477 -0.57371 -0.56954 -0.56426 -0.55841 -0.54979 -0.54501 -0.53663 -0.53454 -0.51824 -0.50724 -0.45657 -0.45339 -0.44846 -0.44213 -0.43274 -0.42401 -0.41853 -0.41488 -0.41059 -0.40277 -0.40006 -0.39127 -0.38390 -0.38269 -0.37777 -0.36254 -0.35184 -0.34886 -0.34749 -0.33889 -0.33463 -0.33178 -0.31804 -0.02122 -0.00500 0.01308 0.02721 0.04158 0.05069 0.05545 0.07095 0.07455 0.08884 0.09378 0.09951 0.11752 0.11782 0.12357 0.13073 0.13383 0.14003 0.14209 0.14849 0.14891 0.16077 0.16459 0.17061 0.17250 0.18411 0.18750 0.19444 0.19787 0.20436 0.20686 0.20937 0.21498 0.21659 0.22143 0.22884 0.23803 0.24097 0.24742 0.25114 0.25622 0.26045 0.26570 0.27265 0.27365 0.27712 0.28075 0.28547 0.29086 0.29344 0.29807 0.30858 0.31072 0.31539 0.31835 0.32923 0.33702 0.34612 0.35466 0.36072 0.36962 0.38049 0.38947 0.41291 0.42785 0.43099 0.43885 0.45732 0.46045 0.46554 0.48719 0.49633 0.49951 0.50283 0.50881 0.52266 0.53072 0.53537 0.54105 0.54632 0.56414 0.57518 0.57766 0.59457 0.59694 0.60745 0.61744 0.62560 0.63242 0.64575 0.65262 0.65739 0.67276 0.67539 0.69576 0.79142 0.91427 0.92418 0.94060 0.95195 0.95783 0.96405 0.97957 0.98369 1.00233 1.00365 1.01618 1.01837 1.02280 1.02870 1.04192 1.04853 1.05121 1.05856 1.06185 1.06861 1.07652 1.09113 1.09845 1.10287 1.11479 1.12710 1.15004 1.15943 1.18304 1.22713 1.23645 1.24962 1.25942 1.27207 1.27807 1.30058 1.30440 1.31020 1.31294 1.32333 1.33291 1.33835 1.34663 1.35210 1.35538 1.36966 1.37644 1.39041 1.40163 1.40794 1.41420 1.42419 1.42916 1.43954 1.45025 1.45795 1.46983 1.48236 1.48994 1.50099 1.50974 1.53159 1.54610 1.55195 1.56324 1.58783 1.59025 1.59999 1.60723 1.61265 1.62438 1.62737 1.66680 1.68163 1.70005 1.71129 1.72075 1.73976 1.75207 1.75536 1.79003 1.81287 1.82162 1.83602 1.86940 1.98537 1.99578 2.00460 2.00949 2.02086 2.02460 2.05853 2.09515 2.12349 2.15496 2.19516 2.20706 2.21249 2.24920 2.27733 2.29149 2.29459 2.29935 2.33505 2.34130 2.34974 2.36415 2.38170 2.41519 2.44443 2.46214 2.49327 2.52506 2.55347 2.57454 2.62540 2.65133 2.66138 2.67355 2.69903 2.71446 2.73708 2.75383 2.77079 2.80900 2.82779 2.86349 2.90383 3.04859 3.06655 3.08698 3.08858 3.10395 3.11303 3.11643 3.12402 3.12615 3.13594 3.14957 3.16285 3.16908 3.18597 3.19551 3.20837 3.23575 3.26984 3.27878 3.28767 3.29701 3.30718 3.31927 3.32728 3.34489 3.35815 3.44639 3.63303 3.66062 3.68252 3.69663 3.70227 3.73245 3.73972 3.74397 3.77741 3.79112 3.79382 3.80264 3.81656 3.82406 3.84257 3.86374 3.87144 3.88171 3.89160 3.90284 3.90568 3.91094 3.92451 3.93394 3.94284 3.95930 3.97770 4.07099 4.23639 4.25391 4.39298 4.65096 4.66423 4.96016 4.96596 4.97018 4.99667 5.00536 5.02371 5.04203 5.07398 5.09220 5.32891 5.35219 5.36454 5.38262 5.39333 5.42306 5.45770 5.51656 5.54646 5.61911 5.63021 5.64347 5.64997 5.65742 5.66808 5.67957 5.72212 5.79480 6.32971 6.34016 6.36369 6.39111 6.43784 6.47032 6.53952 6.65576 6.68552 14.56087 49.84977 49.86570 49.88171 49.90410 49.90784 49.92190 49.92573 49.94136 49.95895 66.82959 66.83692 66.85273 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.909364 -0.432250 -0.383721 -0.297578 -0.854288 0.561304 0.530610 0.244734 0.422530 0.324895 -0.683148 0.409510 -0.706548 0.394367 0.281818 0.332942 -0.768516 0.304143 -0.650402 0.378497 -0.663161 0.290331 -0.648268 0.284599 0.343952 -0.649222 0.327125 0.358888 -0.629332 0.383876 0.282951 -0.00000 -6.80148418e-01 -8.76905529e-01 -1.16167714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7288 -2.2289 -0.2953 2.8361 -78.7932 -59.7208 -93.6954 -13.6736 4.3100 7.1944 -1.3900 17.6824 -16.2923 -13.6736 4.3100 7.1944 -7.4102 -16.2323 -33.3083 2.2682 -27.8645 9.6930 -21.0959 -16.1403 -10.1397 -30.4708 -1726.9109 -1084.0937 -1040.5500 -133.7140 -5.3397 -120.1147 -13.5049 22.8338 57.4744 -372.4862 -459.8967 -392.3055 103.9127 43.7763 4.7108 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9940806 1.709E-9 2.819E-5 -9.0755549,-4.0225655,13.0981204,3.2428766,12.5280224,-0.1155586 C01 [X(B1F3H18O9)] -0.4092231 0.9511376 -0.4158531 -0.000064957 -0.000137488 0.000025629 0.000029610 0.000033342 0.000017616 0.000019311 0.000053021 0.000032563 0.000019542 -0.000002515 -0.000006645 0.000028888 0.000051641 -0.000017605 0.000028515 0.000011963 -0.000001056 0.000004953 -0.000022079 -0.000052884 -0.000066306 0.000061954 -0.000017335 -0.000010316 0.000005076 -0.000005122 0.000008173 0.000011309 -0.000010603 -0.000008063 0.000027935 0.000001862 0.000004345 -0.000023240 0.000012326 -0.000000002 0.000009593 -0.000022561 0.000004615 0.000009675 0.000028040 0.000001251 0.000002284 0.000004431 -0.000031209 -0.000002775 -0.000016970 0.000026836 0.000003734 0.000010166 -0.000009077 -0.000001687 -0.000004425 0.000007424 -0.000054855 -0.000041424 0.000007555 0.000023886 0.000015076 -0.000004652 0.000000674 0.000044529 0.000006721 -0.000034826 -0.000012933 -0.000003084 -0.000026802 -0.000021925 0.000011596 -0.000008199 0.000003267 0.000001423 0.000026328 0.000040975 -0.000009002 0.000005726 -0.000023663 0.000001987 -0.000021078 0.000025773 -0.000008024 -0.000005045 -0.000005847 0.000046122 -0.000016365 -0.000023293 -0.000048667 0.000020940 0.000010177 0.000004492 -0.000002129 0.000011863 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1679,-1.3378,-.7544;1.0106,.0898,-.632;.5894,-1.7311,-1.9752;2.4845,-1.6758,-.6274;.3744,-1.9973,.3367;-.665,-1.9034,.2574;.6675,-1.7398,1.268;-.4296,1.001,-1.1826;.553,1.8246,2.1662;-2.3977,-1.324,-3.4059;1.0259,-1.2167,2.7115;.6937,-.3025,2.8682;-2.1032,-1.6769,.1566;-2.29,-.819,.6197;1.9562,-1.2295,2.9565;-2.3444,-1.536,-.7745;.0074,1.3033,2.8247;-.059,1.8352,3.624;-1.2544,1.4859,-1.3629;-1.7289,.912,-1.9858;-1.9629,-.983,-2.6181;-1.05,-1.3249,-2.6287;-.2019,3.9257,-.6995;.0301,4.5727,-1.3712;-.7193,3.226,-1.1425;-2.3063,.782,1.2132;-2.0531,1.2666,.4085;-1.6096,.9808,1.8642;1.4438,2.444,.9442;.9522,3.0768,.3786;1.6638,1.7016,.364; Gaussian 16 GINC-CIBELES2-131 LAMSABHI Optimization 9Agua-BF3 CONF53 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1679,-1.3378,-.7544;1.0106,.0898,-.632;.5894,-1.7311,-1.9752;2.4845,-1.6758,-.6274;.3744,-1.9973,.3367;-.665,-1.9034,.2574;.6675,-1.7398,1.268;-.4296,1.001,-1.1826;.553,1.8246,2.1662;-2.3977,-1.324,-3.4059;1.0259,-1.2167,2.7115;.6937,-.3025,2.8682;-2.1032,-1.6769,.1566;-2.29,-.819,.6197;1.9562,-1.2295,2.9565;-2.3444,-1.536,-.7745;.0074,1.3033,2.8247;-.059,1.8352,3.624;-1.2544,1.4859,-1.3629;-1.7289,.912,-1.9858;-1.9629,-.983,-2.6181;-1.05,-1.3249,-2.6287;-.2019,3.9257,-.6995;.0301,4.5727,-1.3712;-.7194,3.226,-1.1425;-2.3063,.782,1.2132;-2.0531,1.2666,.4085;-1.6096,.9808,1.8642;1.4438,2.444,.9442;.9522,3.0768,.3786;1.6638,1.7016,.364; Optimization 9Agua-BF3 CONF53 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/CONF53/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 5 5 6 7 8 9 9 10 11 11 12 13 13 14 16 17 19 19 21 23 23 23 26 26 29 29 2 3 4 5 8 22 6 7 13 11 19 17 29 21 12 15 17 14 16 26 21 18 20 25 22 24 25 30 27 28 30 31 1.4415 1.407 1.3651 1.5017 1.791 1.811 1.0467 1.0097 1.4594 1.5766 0.9736 1.0015 1.6341 0.9622 0.9851 0.9621 1.7469 0.9926 0.9721 1.7075 1.9621 0.9624 0.9709 1.8338 0.9749 0.9611 0.9765 1.793 0.9729 0.974 0.9808 0.9675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 13 9 9 12 8 8 20 10 10 16 3 24 24 25 19 14 14 27 9 9 30 1 1 1 1 1 1 2 3 5 5 5 11 11 11 13 13 13 16 17 17 17 19 19 19 21 21 21 22 23 23 23 25 26 26 26 29 29 29 3 4 5 4 5 5 8 22 6 7 7 12 15 15 14 16 16 21 12 18 18 20 25 25 16 22 22 21 25 30 30 23 27 28 28 30 31 31 107.7929 110.0342 108.3932 114.0821 106.8828 109.47 124.4431 128.5094 115.4861 113.8759 109.5936 112.1343 116.6444 107.3357 106.6995 109.4613 105.957 153.1939 106.3126 107.2202 120.9614 103.798 101.7224 141.3249 125.5566 106.8544 95.3605 157.2863 107.0503 125.7027 105.9393 152.7556 100.1966 114.6376 105.3679 113.7409 106.3554 105.2623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 2 17 11 13 23 5 5 2 17 11 13 23 6 7 8 9 12 14 30 6 7 8 9 12 14 30 13 11 19 29 17 26 29 13 11 19 29 17 26 29 8 23 10 1 2 2 2 8 23 10 1 2 2 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.7762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.2349 182.5524 170.3714 169.9003 167.3204 169.7011 182.019 176.856 172.7352 179.7844 175.5517 177.0317 188.3092 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 12 12 18 18 6 14 13 13 8 20 10 16 24 30 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 13 13 16 16 19 19 21 21 23 23 23 23 23 23 2 2 2 3 3 3 5 5 5 5 5 5 19 19 22 11 11 11 11 13 13 13 13 17 17 17 17 26 26 26 26 29 29 29 29 16 16 21 21 25 25 22 22 25 25 29 29 29 29 8 8 8 22 22 22 6 7 6 7 6 7 20 25 21 12 15 12 15 14 16 14 16 9 18 9 18 27 28 27 28 30 31 30 31 21 21 10 22 23 23 3 3 19 19 9 31 9 31 36.8904 161.8621 -78.4593 -49.8332 -172.3488 66.5079 67.5905 -60.5258 -48.351 -176.4673 -172.3779 59.5059 -20.5986 -173.4664 -10.8848 73.0399 -50.7082 -55.7207 -179.4688 -86.7276 26.7546 41.8621 155.3443 -66.628 169.7421 60.5234 -63.1065 81.5689 -28.2214 -31.5719 -141.3621 144.0238 30.3514 -84.7384 161.5892 -26.5657 88.1436 152.6627 37.5103 -37.2736 -167.7412 -165.3276 -35.6325 146.3951 10.1416 164.2281 -84.0744 -71.9896 39.7079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00071 0.00098 0.00104 0.00222 0.00237 0.00272 0.00317 0.00347 0.00478 0.00499 0.00540 0.00720 0.00770 0.00798 0.00876 0.00904 0.00978 0.01035 0.01243 0.01288 0.01339 0.01376 0.01401 0.01534 0.01624 0.01774 0.01889 0.01927 0.02071 0.02108 0.02146 0.02365 0.02426 0.02615 0.02692 0.02860 0.02903 0.03185 0.03357 0.03370 0.03604 0.03744 0.03983 0.04794 0.05282 0.05754 0.06421 0.06750 0.07233 0.07331 0.07524 0.08032 0.08413 0.08484 0.09293 0.10094 0.10152 0.11396 0.12389 0.15438 0.15654 0.21285 0.22563 0.25977 0.29768 0.37368 0.39663 0.40785 0.41890 0.44292 0.45567 0.47272 0.47652 0.48018 0.48350 0.48913 0.49171 0.49597 0.51153 0.51596 0.53906 0.54023 0.54045 0.54353 0.83412 1.40177 Angle between quadratic step and forces= 76.68 degrees. 1 2 3 0.00177400 0.00000519 0.00000000 0.00000362 0.00000109 0.00000109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.72395 2.65889 2.57971 2.83775 3.38449 3.42221 1.97792 1.90807 2.75786 2.97943 1.83992 1.89257 3.08803 1.81834 1.86164 1.81807 3.30114 1.87582 1.83704 3.22679 3.70792 1.81870 1.83475 3.46533 1.84238 1.81618 1.84525 3.38836 1.83843 1.84068 1.85343 1.82839 1.88134 1.92046 1.89182 1.99111 1.86546 1.91061 2.17194 2.24291 2.01561 1.98751 1.91277 1.95711 2.03583 1.87336 1.86226 1.91046 1.84930 2.67374 1.85550 1.87134 2.11117 1.81162 1.77539 2.46658 2.19138 1.86496 1.66435 2.74516 1.86838 2.19393 1.84899 2.66609 1.74876 2.00080 1.83902 1.98515 1.85625 1.83717 3.08533 3.05843 3.18614 2.97354 2.96532 2.92029 2.96184 3.17683 3.08672 3.01480 3.13783 3.06395 3.08979 3.28662 0.64386 2.82503 -1.36937 -0.86975 -3.00805 1.16078 1.17968 -1.05637 -0.84388 -3.07993 -3.00856 1.03857 -0.35951 -3.02756 -0.18998 1.27479 -0.88502 -0.97251 -3.13232 -1.51368 0.46696 0.73063 2.71127 -1.16288 2.96256 1.05633 -1.10142 1.42365 -0.49256 -0.55103 -2.46723 2.51369 0.52973 -1.47896 2.82026 -0.46366 1.53840 2.66447 0.65468 -0.65055 -2.92764 -2.88551 -0.62191 2.55508 0.17700 2.86632 -1.46738 -1.25646 0.69303 0.00006 -0.00005 0.00002 -0.00007 0.00006 -0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00003 0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00003 -0.00000 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00000 -0.00003 0.00000 0.00001 0.00004 0.00001 0.00003 -0.00000 -0.00002 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00004 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00010 0.00003 -0.00038 0.00369 -0.00057 -0.00003 -0.00025 0.00007 0.00091 -0.00018 0.00005 -0.00002 0.00001 -0.00008 -0.00001 0.00026 0.00005 -0.00000 -0.00057 -0.00063 -0.00001 -0.00002 0.00088 0.00003 0.00002 -0.00012 -0.00084 -0.00005 -0.00000 0.00010 0.00001 -0.00017 0.00005 -0.00007 -0.00009 0.00014 0.00013 -0.00238 0.00180 0.00035 0.00020 -0.00008 0.00070 0.00106 -0.00001 0.00004 0.00091 0.00021 -0.00206 0.00005 0.00006 0.00095 0.00017 -0.00161 0.00244 0.00253 -0.00001 0.00057 -0.00058 -0.00024 -0.00327 0.00094 0.00015 -0.00038 -0.00037 -0.00001 -0.00168 -0.00037 -0.00001 0.00088 -0.00021 0.00001 0.00010 -0.00076 -0.00024 0.00092 0.00033 -0.00127 -0.00173 -0.00020 0.00030 -0.00063 -0.00210 -0.00116 -0.00135 -0.00120 -0.00443 -0.00431 -0.00453 0.00128 0.00087 0.00143 0.00103 0.00137 0.00097 0.00166 -0.00075 0.00956 0.00007 -0.00161 -0.00027 -0.00195 0.00010 0.00096 0.00081 0.00167 0.00093 0.00019 0.00257 0.00184 -0.00172 -0.00134 -0.00273 -0.00234 -0.00147 -0.00043 -0.00011 0.00093 0.00090 0.00148 0.00131 -0.00026 0.00458 0.00389 -0.00972 -0.00665 -0.00982 -0.00616 0.00404 0.00345 0.00186 0.00128 0.00023 -0.00010 0.00003 -0.00038 0.00369 -0.00057 -0.00003 -0.00025 0.00007 0.00091 -0.00018 0.00005 -0.00002 0.00001 -0.00008 -0.00001 0.00026 0.00005 -0.00000 -0.00057 -0.00063 -0.00001 -0.00002 0.00088 0.00003 0.00002 -0.00012 -0.00084 -0.00005 -0.00000 0.00010 0.00001 -0.00017 0.00005 -0.00007 -0.00009 0.00014 0.00014 -0.00238 0.00180 0.00035 0.00020 -0.00008 0.00070 0.00106 -0.00001 0.00003 0.00091 0.00021 -0.00206 0.00005 0.00006 0.00095 0.00017 -0.00161 0.00244 0.00253 -0.00002 0.00057 -0.00058 -0.00024 -0.00327 0.00093 0.00015 -0.00038 -0.00037 -0.00001 -0.00168 -0.00037 -0.00001 0.00088 -0.00021 0.00001 0.00010 -0.00076 -0.00024 0.00092 0.00033 -0.00127 -0.00172 -0.00020 0.00030 -0.00063 -0.00210 -0.00116 -0.00135 -0.00120 -0.00443 -0.00431 -0.00453 0.00128 0.00087 0.00143 0.00103 0.00137 0.00097 0.00166 -0.00075 0.00956 0.00007 -0.00161 -0.00027 -0.00195 0.00010 0.00096 0.00080 0.00167 0.00093 0.00019 0.00257 0.00184 -0.00172 -0.00134 -0.00273 -0.00234 -0.00147 -0.00043 -0.00011 0.00093 0.00090 0.00148 0.00131 -0.00026 0.00458 0.00389 -0.00971 -0.00664 -0.00982 -0.00616 0.00404 0.00345 0.00186 0.00128 2.72418 2.65879 2.57974 2.83737 3.38818 3.42163 1.97789 1.90782 2.75794 2.98034 1.83974 1.89262 3.08801 1.81835 1.86156 1.81806 3.30139 1.87586 1.83704 3.22622 3.70728 1.81869 1.83473 3.46621 1.84241 1.81620 1.84513 3.38752 1.83839 1.84068 1.85353 1.82840 1.88117 1.92051 1.89175 1.99102 1.86560 1.91075 2.16956 2.24471 2.01597 1.98771 1.91269 1.95782 2.03689 1.87335 1.86229 1.91137 1.84951 2.67168 1.85556 1.87141 2.11212 1.81179 1.77378 2.46903 2.19390 1.86494 1.66492 2.74458 1.86814 2.19066 1.84992 2.66624 1.74838 2.00043 1.83901 1.98348 1.85588 1.83716 3.08621 3.05822 3.18615 2.97364 2.96456 2.92005 2.96276 3.17717 3.08545 3.01307 3.13763 3.06425 3.08916 3.28452 0.64270 2.82367 -1.37058 -0.87419 -3.01237 1.15625 1.18095 -1.05550 -0.84245 -3.07890 -3.00719 1.03954 -0.35785 -3.02831 -0.18041 1.27486 -0.88663 -0.97278 -3.13427 -1.51358 0.46792 0.73144 2.71294 -1.16195 2.96275 1.05890 -1.09958 1.42192 -0.49389 -0.55376 -2.46958 2.51222 0.52930 -1.47907 2.82119 -0.46276 1.53988 2.66578 0.65442 -0.64596 -2.92374 -2.89523 -0.62855 2.54526 0.17084 2.87036 -1.46392 -1.25459 0.69431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000019 0.007434 0.001774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.339281e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1097.0369262244 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) -0.0340402855 0.000000 1.441450 0.000000 1.407026 2.301526 0.000000 1.365124 2.299908 2.326113 0.000000 1.501674 2.387220 2.337088 2.342040 0.000000 2.168680 2.751603 2.566598 3.279289 1.046670 0.000000 2.121782 2.659839 3.244136 2.626395 1.009707 1.680427 0.000000 2.864562 1.790994 3.021723 3.995660 3.456091 3.250341 3.836788 0.000000 4.348477 3.324003 5.458521 4.877313 4.240996 4.361854 3.677625 3.585823 0.000000 4.443469 4.616243 3.336948 5.628408 4.705847 4.093560 5.604784 3.771250 7.047598 0.000000 3.470925 3.589691 4.735012 3.672452 2.583301 3.058370 1.576644 4.711733 3.125775 7.011052 0.000000 3.797291 3.536259 5.050674 4.160759 3.063027 3.350364 2.150987 4.401048 2.244421 7.068452 0.985139 0.000000 3.412488 3.665864 3.434712 4.654152 2.504726 1.459397 2.985985 3.430115 4.832687 3.591981 4.065781 4.130827 0.000000 3.756899 3.645019 3.981926 5.008439 2.927002 1.986887 3.164631 3.165713 4.178894 4.058529 3.940643 3.771504 0.992639 0.000000 3.795180 3.938440 5.142067 3.650020 3.155076 3.822292 2.184466 5.272427 3.452669 7.710019 0.962083 1.568733 4.951555 4.864011 0.000000 3.517992 3.730889 3.175954 4.833125 2.973165 2.005044 3.644897 3.204644 5.323261 2.640396 4.859363 4.901059 0.972121 1.568731 5.701692 0.000000 4.596975 3.798355 5.708312 5.189226 4.149537 4.162520 3.481296 4.042328 1.001506 7.176851 2.720357 1.746887 4.522750 3.826794 3.198432 5.152419 0.000000 5.544718 4.722721 6.670056 6.072174 5.067742 5.067429 4.342691 4.892502 1.581123 8.054149 3.365011 2.389081 5.341965 4.587805 3.728080 5.994616 0.962415 0.000000 3.769847 2.759304 3.758113 4.951430 4.204130 3.802702 4.584843 0.973645 3.979472 3.657392 5.394883 4.989538 3.610127 3.211854 6.028120 3.265983 4.377395 5.140105 0.000000 3.869131 3.164512 3.515743 5.127849 4.275775 3.753715 4.833458 1.530216 4.824906 2.731903 5.846814 5.559234 3.381163 3.178003 6.526265 2.799765 5.129243 5.925497 0.970907 0.000000 3.660858 3.733297 2.736305 4.921611 3.901674 3.286349 4.753305 2.889352 6.091176 0.962225 6.114938 6.133458 2.863558 3.258369 6.818793 1.962145 6.223618 7.108528 2.858875 2.011325 0.000000 2.903849 3.199053 1.810954 4.076813 3.357778 2.968527 4.278563 2.808179 5.956494 1.555759 5.730496 5.856651 2.998472 3.513581 6.343486 2.271113 6.145285 7.075603 3.089414 2.424394 0.974943 0.000000 5.439165 4.023595 5.852567 6.212822 6.040507 5.925260 6.060083 2.973022 3.632721 6.301191 6.291775 5.604302 5.978022 5.349044 6.678270 5.867378 4.397780 4.804544 2.738639 3.615093 5.556744 5.657668 0.000000 6.050607 4.648096 6.357280 6.754370 6.797092 6.713842 6.871628 3.606060 4.509860 6.693629 7.153829 6.494671 6.778092 6.198127 7.490268 6.581077 5.319308 5.696908 3.343335 4.107642 6.032616 6.126073 0.961082 0.000000 4.953936 3.617956 5.194129 5.878604 5.537815 5.317309 5.691486 2.244149 3.811844 5.351864 6.134863 5.525616 5.257493 4.683402 6.619001 5.045118 4.468025 5.009000 1.833773 2.661831 4.630317 4.798817 0.976465 1.558043 0.000000 4.520544 3.858184 4.986586 5.690349 3.959651 3.289211 3.899483 3.051189 3.189213 5.077314 4.164492 3.593719 2.683995 1.707545 5.025296 3.053793 2.867418 3.460018 2.870270 3.253284 4.232218 4.558179 4.239047 5.148521 3.747098 0.000000 4.302374 3.442935 4.653001 5.506398 4.068273 3.463892 4.144730 2.288646 3.192650 4.623739 4.577182 4.007093 2.954652 2.109577 5.366263 3.055954 3.175729 3.826171 1.955512 2.442031 3.772102 4.116559 3.424244 4.293900 2.832638 0.972858 0.000000 4.466318 3.726977 5.189491 5.479731 3.890862 3.434126 3.597573 3.267376 2.340965 5.805775 3.534497 2.821337 3.197379 2.291549 4.335110 3.719880 1.908222 2.496240 3.285684 3.852494 4.906369 5.080884 4.150447 5.104705 3.856610 0.974045 1.548379 0.000000 4.154934 2.866065 5.165632 4.530564 4.608409 4.880434 4.267464 3.180339 1.634115 6.919352 4.086375 3.436238 5.493896 4.969213 4.219734 5.757140 2.626854 3.132176 3.677028 4.582368 6.003308 5.760924 2.757804 3.448353 3.105605 4.110656 3.728463 3.508588 0.000000 4.562833 3.153923 5.365417 5.093877 5.107068 5.237647 4.906282 2.942022 2.218741 6.701590 4.886907 4.205324 5.655322 5.074179 5.118339 5.785822 3.165618 3.618985 3.229996 4.179204 5.827563 5.694494 1.793043 2.479920 2.264976 4.071936 3.508556 3.628086 0.980795 0.000000 3.276438 2.004187 4.290632 3.614371 3.917298 4.293149 3.694999 2.695345 2.120594 6.313639 3.799241 3.350918 5.064356 4.695870 3.923994 5.276775 2.992846 3.689679 3.397724 4.201902 5.408642 5.047800 3.091685 3.731380 3.205104 4.162754 3.742559 3.672232 0.967543 1.548452 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:1.5866,.625,-1.0322;.2459,.1235,-1.2015;2.4654,-.4728,-1.0795;1.8471,1.5877,-1.9644;1.7012,1.2163,.3434;1.6424,.5327,1.1338;1.0678,1.9843,.5122;-.3485,-1.4262,-.5286;-2.5344,1.3309,.1628;2.6941,-3.3792,.5439;-.0265,3.0765,.8214;-.9208,2.6818,.9432;1.47,-.4405,2.2076;.4947,-.505,2.3803;-.1134,3.7925,.1846;1.7448,-1.3192,1.8955;-2.3547,1.6933,1.079;-3.1811,2.062,1.4068;-.7141,-2.2005,-.0651;.0692,-2.7312,.1526;2.0489,-2.6666,.5019;2.3691,-2.0344,-.1677;-3.1914,-1.9679,-1.2092;-3.4813,-2.5629,-1.9061;-2.3732,-2.3451,-.8327;-1.2054,-.6373,2.2915;-1.2911,-1.2617,1.5504;-1.6611,.1729,2.0003;-2.5553,.7118,-1.3493;-2.8844,-.2111,-1.3937;-1.633,.6675,-1.6383; 0.4888419 0.4112309 0.3514404 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= 1.57D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99408057015 -1012.99408057 1 1.009879425877e+03 -4.595732476306e+03 1.475856083920e+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= 860000000 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 82.24% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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= 4.46D+01 1.19D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.57D+00 1.79D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.81D-02 1.84D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 9.49D-05 9.58D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.54D-07 4.08D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.37D-10 9.84D-07. 5 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.19D-13 2.60D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.15D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 538 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.284 -2.347 97.568 0.143 -0.484 86.616 110.567 -3.021 114.131 -0.853 -1.939 104.483 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10021.100S Fri Sep 30 00:21:38 2022 -24.66579 -24.66210 -24.64467 -19.17315 -19.16847 -19.15441 -19.15343 -19.14824 -19.14198 -19.13821 -19.13321 -19.12307 -6.87798 -1.21627 -1.17543 -1.16823 -1.07570 -1.05810 -1.04930 -1.04205 -1.03733 -1.03102 -1.02682 -1.01664 -1.00811 -0.60661 -0.59629 -0.58477 -0.57371 -0.56954 -0.56426 -0.55841 -0.54979 -0.54501 -0.53663 -0.53454 -0.51824 -0.50724 -0.45657 -0.45339 -0.44846 -0.44213 -0.43274 -0.42401 -0.41853 -0.41488 -0.41059 -0.40277 -0.40006 -0.39127 -0.38390 -0.38269 -0.37777 -0.36254 -0.35184 -0.34886 -0.34749 -0.33889 -0.33463 -0.33178 -0.31804 -0.02122 -0.00500 0.01308 0.02721 0.04158 0.05069 0.05545 0.07095 0.07455 0.08884 0.09378 0.09951 0.11752 0.11782 0.12357 0.13073 0.13383 0.14003 0.14209 0.14849 0.14891 0.16077 0.16459 0.17061 0.17250 0.18411 0.18750 0.19444 0.19787 0.20436 0.20686 0.20937 0.21498 0.21659 0.22143 0.22884 0.23803 0.24097 0.24742 0.25114 0.25622 0.26045 0.26570 0.27265 0.27365 0.27712 0.28075 0.28547 0.29086 0.29344 0.29807 0.30858 0.31072 0.31539 0.31835 0.32923 0.33702 0.34612 0.35466 0.36072 0.36962 0.38049 0.38947 0.41291 0.42785 0.43099 0.43885 0.45732 0.46045 0.46554 0.48719 0.49633 0.49951 0.50283 0.50881 0.52266 0.53072 0.53537 0.54105 0.54632 0.56414 0.57518 0.57766 0.59457 0.59694 0.60745 0.61744 0.62560 0.63242 0.64575 0.65262 0.65739 0.67276 0.67539 0.69576 0.79142 0.91427 0.92418 0.94060 0.95195 0.95783 0.96405 0.97957 0.98369 1.00233 1.00365 1.01618 1.01837 1.02280 1.02870 1.04192 1.04853 1.05121 1.05856 1.06185 1.06861 1.07652 1.09113 1.09845 1.10287 1.11479 1.12710 1.15004 1.15943 1.18304 1.22713 1.23645 1.24962 1.25942 1.27207 1.27807 1.30058 1.30440 1.31020 1.31294 1.32333 1.33291 1.33835 1.34663 1.35210 1.35538 1.36966 1.37644 1.39041 1.40163 1.40794 1.41420 1.42419 1.42916 1.43954 1.45025 1.45795 1.46983 1.48236 1.48994 1.50099 1.50974 1.53159 1.54610 1.55195 1.56324 1.58783 1.59025 1.59999 1.60723 1.61265 1.62438 1.62737 1.66680 1.68163 1.70005 1.71129 1.72075 1.73976 1.75207 1.75536 1.79003 1.81287 1.82162 1.83602 1.86940 1.98537 1.99578 2.00460 2.00949 2.02086 2.02460 2.05853 2.09515 2.12349 2.15496 2.19516 2.20706 2.21249 2.24920 2.27733 2.29149 2.29459 2.29935 2.33505 2.34130 2.34974 2.36415 2.38170 2.41519 2.44443 2.46214 2.49327 2.52506 2.55347 2.57454 2.62540 2.65133 2.66138 2.67355 2.69903 2.71446 2.73708 2.75383 2.77079 2.80900 2.82779 2.86349 2.90383 3.04859 3.06655 3.08698 3.08858 3.10395 3.11303 3.11643 3.12402 3.12615 3.13594 3.14957 3.16285 3.16908 3.18597 3.19551 3.20837 3.23574 3.26984 3.27878 3.28767 3.29701 3.30718 3.31927 3.32728 3.34489 3.35815 3.44639 3.63303 3.66062 3.68252 3.69663 3.70227 3.73245 3.73972 3.74397 3.77741 3.79112 3.79382 3.80264 3.81656 3.82406 3.84257 3.86374 3.87144 3.88171 3.89160 3.90284 3.90568 3.91094 3.92451 3.93394 3.94284 3.95930 3.97770 4.07099 4.23639 4.25391 4.39298 4.65096 4.66423 4.96016 4.96596 4.97018 4.99667 5.00536 5.02371 5.04203 5.07398 5.09220 5.32891 5.35219 5.36454 5.38262 5.39333 5.42306 5.45770 5.51656 5.54646 5.61911 5.63021 5.64347 5.64997 5.65742 5.66808 5.67957 5.72212 5.79480 6.32971 6.34016 6.36369 6.39111 6.43784 6.47032 6.53952 6.65576 6.68552 14.56087 49.84977 49.86569 49.88171 49.90410 49.90784 49.92190 49.92573 49.94136 49.95895 66.82959 66.83692 66.85273 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.909364 -0.432250 -0.383721 -0.297578 -0.854288 0.561304 0.530610 0.244734 0.422530 0.324895 -0.683148 0.409510 -0.706548 0.394367 0.281818 0.332942 -0.768516 0.304143 -0.650402 0.378497 -0.663161 0.290331 -0.648268 0.284599 0.343952 -0.649223 0.327125 0.358888 -0.629332 0.383876 0.282951 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.909364 -0.432250 -0.383721 -0.297578 0.237626 0.008180 0.020761 -0.041843 -0.027171 -0.047936 -0.019718 0.036791 0.037494 0.00000 -6.80148756e-01 -8.76905644e-01 -1.16167854e-01 9.52836640e+01 -2.34697579e+00 9.75680532e+01 1.42616789e-01 -4.84322377e-01 8.66157026e+01 -3.5538 -0.0009 -0.0005 0.0006 1.6635 2.8348 42.5362 44.7273 52.5124 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 42.5348 44.7267 52.5120 57.5323 59.6763 66.8052 75.8115 80.9440 92.0239 98.8402 131.2248 138.0651 174.7383 177.4098 186.0713 188.2714 193.2132 208.1292 227.4142 234.4212 255.5975 266.4419 271.3385 298.0143 302.3901 310.5096 329.8290 358.0771 372.7310 383.8854 410.6554 415.6335 445.5192 466.3699 484.8855 493.8213 498.7479 508.6534 525.1134 534.2363 540.0522 618.2650 640.1597 659.4644 670.3073 727.1243 730.4731 739.4324 760.8834 805.6716 822.2273 858.8109 899.6836 918.4288 993.3690 1046.1788 1086.5959 1138.0840 1202.4028 1336.0322 1629.4844 1631.9525 1647.3747 1674.1972 1690.0019 1707.0670 1712.8107 1728.3179 1792.4456 2353.7428 2974.1854 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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:1.1679,-1.3378,-.7544;1.0106,.0898,-.632;.5894,-1.7311,-1.9752;2.4845,-1.6758,-.6274;.3744,-1.9973,.3367;-.665,-1.9034,.2574;.6675,-1.7398,1.268;-.4296,1.001,-1.1826;.553,1.8246,2.1662;-2.3977,-1.324,-3.4059;1.0259,-1.2167,2.7115;.6937,-.3025,2.8682;-2.1032,-1.6769,.1566;-2.29,-.819,.6197;1.9562,-1.2295,2.9565;-2.3444,-1.536,-.7745;.0074,1.3033,2.8247;-.059,1.8352,3.624;-1.2544,1.4859,-1.3629;-1.7289,.912,-1.9858;-1.9629,-.983,-2.6181;-1.05,-1.3249,-2.6287;-.2019,3.9257,-.6995;.0301,4.5727,-1.3712;-.7194,3.226,-1.1425;-2.3063,.782,1.2132;-2.0531,1.2666,.4085;-1.6096,.9808,1.8642;1.4438,2.444,.9442;.9522,3.0768,.3786;1.6638,1.7016,.364; 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 CONF53 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 1097.0369262244 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) -0.0340402855 0.000000 1.441450 0.000000 1.407026 2.301526 0.000000 1.365124 2.299908 2.326113 0.000000 1.501674 2.387220 2.337088 2.342040 0.000000 2.168680 2.751603 2.566598 3.279289 1.046670 0.000000 2.121782 2.659839 3.244136 2.626395 1.009707 1.680427 0.000000 2.864562 1.790994 3.021723 3.995660 3.456091 3.250341 3.836788 0.000000 4.348477 3.324003 5.458521 4.877313 4.240996 4.361854 3.677625 3.585823 0.000000 4.443469 4.616243 3.336948 5.628408 4.705847 4.093560 5.604784 3.771250 7.047598 0.000000 3.470925 3.589691 4.735012 3.672452 2.583301 3.058370 1.576644 4.711733 3.125775 7.011052 0.000000 3.797291 3.536259 5.050674 4.160759 3.063027 3.350364 2.150987 4.401048 2.244421 7.068452 0.985139 0.000000 3.412488 3.665864 3.434712 4.654152 2.504726 1.459397 2.985985 3.430115 4.832687 3.591981 4.065781 4.130827 0.000000 3.756899 3.645019 3.981926 5.008439 2.927002 1.986887 3.164631 3.165713 4.178894 4.058529 3.940643 3.771504 0.992639 0.000000 3.795180 3.938440 5.142067 3.650020 3.155076 3.822292 2.184466 5.272427 3.452669 7.710019 0.962083 1.568733 4.951555 4.864011 0.000000 3.517992 3.730889 3.175954 4.833125 2.973165 2.005044 3.644897 3.204644 5.323261 2.640396 4.859363 4.901059 0.972121 1.568731 5.701692 0.000000 4.596975 3.798355 5.708312 5.189226 4.149537 4.162520 3.481296 4.042328 1.001506 7.176851 2.720357 1.746887 4.522750 3.826794 3.198432 5.152419 0.000000 5.544718 4.722721 6.670056 6.072174 5.067742 5.067429 4.342691 4.892502 1.581123 8.054149 3.365011 2.389081 5.341965 4.587805 3.728080 5.994616 0.962415 0.000000 3.769847 2.759304 3.758113 4.951430 4.204130 3.802702 4.584843 0.973645 3.979472 3.657392 5.394883 4.989538 3.610127 3.211854 6.028120 3.265983 4.377395 5.140105 0.000000 3.869131 3.164512 3.515743 5.127849 4.275775 3.753715 4.833458 1.530216 4.824906 2.731903 5.846814 5.559234 3.381163 3.178003 6.526265 2.799765 5.129243 5.925497 0.970907 0.000000 3.660858 3.733297 2.736305 4.921611 3.901674 3.286349 4.753305 2.889352 6.091176 0.962225 6.114938 6.133458 2.863558 3.258369 6.818793 1.962145 6.223618 7.108528 2.858875 2.011325 0.000000 2.903849 3.199053 1.810954 4.076813 3.357778 2.968527 4.278563 2.808179 5.956494 1.555759 5.730496 5.856651 2.998472 3.513581 6.343486 2.271113 6.145285 7.075603 3.089414 2.424394 0.974943 0.000000 5.439165 4.023595 5.852567 6.212822 6.040507 5.925260 6.060083 2.973022 3.632721 6.301191 6.291775 5.604302 5.978022 5.349044 6.678270 5.867378 4.397780 4.804544 2.738639 3.615093 5.556744 5.657668 0.000000 6.050607 4.648096 6.357280 6.754370 6.797092 6.713842 6.871628 3.606060 4.509860 6.693629 7.153829 6.494671 6.778092 6.198127 7.490268 6.581077 5.319308 5.696908 3.343335 4.107642 6.032616 6.126073 0.961082 0.000000 4.953936 3.617956 5.194129 5.878604 5.537815 5.317309 5.691486 2.244149 3.811844 5.351864 6.134863 5.525616 5.257493 4.683402 6.619001 5.045118 4.468025 5.009000 1.833773 2.661831 4.630317 4.798817 0.976465 1.558043 0.000000 4.520544 3.858184 4.986586 5.690349 3.959651 3.289211 3.899483 3.051189 3.189213 5.077314 4.164492 3.593719 2.683995 1.707545 5.025296 3.053793 2.867418 3.460018 2.870270 3.253284 4.232218 4.558179 4.239047 5.148521 3.747098 0.000000 4.302374 3.442935 4.653001 5.506398 4.068273 3.463892 4.144730 2.288646 3.192650 4.623739 4.577182 4.007093 2.954652 2.109577 5.366263 3.055954 3.175729 3.826171 1.955512 2.442031 3.772102 4.116559 3.424244 4.293900 2.832638 0.972858 0.000000 4.466318 3.726977 5.189491 5.479731 3.890862 3.434126 3.597573 3.267376 2.340965 5.805775 3.534497 2.821337 3.197379 2.291549 4.335110 3.719880 1.908222 2.496240 3.285684 3.852494 4.906369 5.080884 4.150447 5.104705 3.856610 0.974045 1.548379 0.000000 4.154934 2.866065 5.165632 4.530564 4.608409 4.880434 4.267464 3.180339 1.634115 6.919352 4.086375 3.436238 5.493896 4.969213 4.219734 5.757140 2.626854 3.132176 3.677028 4.582368 6.003308 5.760924 2.757804 3.448353 3.105605 4.110656 3.728463 3.508588 0.000000 4.562833 3.153923 5.365417 5.093877 5.107068 5.237647 4.906282 2.942022 2.218741 6.701590 4.886907 4.205324 5.655322 5.074179 5.118339 5.785822 3.165618 3.618985 3.229996 4.179204 5.827563 5.694494 1.793043 2.479920 2.264976 4.071936 3.508556 3.628086 0.980795 0.000000 3.276438 2.004187 4.290632 3.614371 3.917298 4.293149 3.694999 2.695345 2.120594 6.313639 3.799241 3.350918 5.064356 4.695870 3.923994 5.276775 2.992846 3.689679 3.397724 4.201902 5.408642 5.047800 3.091685 3.731380 3.205104 4.162754 3.742559 3.672232 0.967543 1.548452 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:1.5866,.625,-1.0322;.2459,.1235,-1.2015;2.4654,-.4728,-1.0795;1.8471,1.5877,-1.9644;1.7012,1.2163,.3434;1.6424,.5327,1.1338;1.0678,1.9843,.5122;-.3485,-1.4262,-.5286;-2.5344,1.3309,.1628;2.6941,-3.3792,.5439;-.0265,3.0765,.8214;-.9208,2.6818,.9432;1.47,-.4405,2.2076;.4947,-.505,2.3803;-.1134,3.7925,.1846;1.7448,-1.3192,1.8955;-2.3547,1.6933,1.079;-3.1811,2.062,1.4068;-.7141,-2.2005,-.0651;.0692,-2.7312,.1526;2.0489,-2.6666,.5019;2.3691,-2.0344,-.1677;-3.1914,-1.9679,-1.2092;-3.4813,-2.5629,-1.9061;-2.3732,-2.3451,-.8327;-1.2054,-.6373,2.2915;-1.2911,-1.2617,1.5504;-1.6611,.1729,2.0003;-2.5553,.7118,-1.3493;-2.8844,-.2111,-1.3937;-1.633,.6675,-1.6383; 0.4888419 0.4112309 0.3514404 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= 1.57D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99408057011 -1012.99408057 1 1.009879417740e+03 -4.595732472906e+03 1.475856088658e+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. PT92.700S Fri Sep 30 00:21:50 2022 -24.66579 -24.66210 -24.64467 -19.17315 -19.16847 -19.15441 -19.15343 -19.14824 -19.14198 -19.13821 -19.13321 -19.12307 -6.87798 -1.21627 -1.17543 -1.16823 -1.07570 -1.05810 -1.04930 -1.04205 -1.03733 -1.03102 -1.02682 -1.01664 -1.00811 -0.60661 -0.59629 -0.58477 -0.57371 -0.56954 -0.56426 -0.55841 -0.54979 -0.54501 -0.53663 -0.53454 -0.51824 -0.50724 -0.45657 -0.45339 -0.44846 -0.44213 -0.43274 -0.42401 -0.41853 -0.41488 -0.41059 -0.40277 -0.40006 -0.39127 -0.38390 -0.38269 -0.37777 -0.36254 -0.35184 -0.34886 -0.34749 -0.33889 -0.33463 -0.33178 -0.31804 -0.02122 -0.00500 0.01308 0.02721 0.04158 0.05069 0.05545 0.07095 0.07455 0.08884 0.09378 0.09951 0.11752 0.11782 0.12357 0.13073 0.13383 0.14003 0.14209 0.14849 0.14891 0.16077 0.16459 0.17061 0.17250 0.18411 0.18750 0.19444 0.19787 0.20436 0.20686 0.20937 0.21498 0.21659 0.22143 0.22884 0.23803 0.24097 0.24742 0.25114 0.25622 0.26045 0.26570 0.27265 0.27365 0.27712 0.28075 0.28547 0.29086 0.29344 0.29807 0.30858 0.31072 0.31539 0.31835 0.32923 0.33702 0.34612 0.35466 0.36072 0.36962 0.38049 0.38947 0.41291 0.42785 0.43099 0.43885 0.45732 0.46045 0.46554 0.48719 0.49633 0.49951 0.50283 0.50881 0.52266 0.53072 0.53537 0.54105 0.54632 0.56414 0.57518 0.57766 0.59457 0.59694 0.60745 0.61744 0.62560 0.63242 0.64575 0.65262 0.65739 0.67276 0.67539 0.69576 0.79142 0.91427 0.92418 0.94060 0.95195 0.95783 0.96405 0.97957 0.98369 1.00233 1.00365 1.01618 1.01837 1.02280 1.02870 1.04192 1.04853 1.05121 1.05856 1.06185 1.06861 1.07652 1.09113 1.09845 1.10287 1.11479 1.12710 1.15004 1.15943 1.18304 1.22713 1.23645 1.24962 1.25942 1.27207 1.27807 1.30058 1.30440 1.31020 1.31294 1.32333 1.33291 1.33835 1.34663 1.35210 1.35538 1.36966 1.37644 1.39041 1.40163 1.40794 1.41420 1.42419 1.42916 1.43954 1.45025 1.45795 1.46983 1.48236 1.48994 1.50099 1.50974 1.53159 1.54610 1.55195 1.56324 1.58783 1.59025 1.59999 1.60723 1.61265 1.62438 1.62737 1.66680 1.68163 1.70005 1.71129 1.72075 1.73976 1.75207 1.75536 1.79003 1.81287 1.82162 1.83602 1.86940 1.98537 1.99578 2.00460 2.00949 2.02086 2.02460 2.05853 2.09515 2.12349 2.15496 2.19516 2.20706 2.21249 2.24920 2.27733 2.29149 2.29459 2.29935 2.33505 2.34130 2.34974 2.36415 2.38170 2.41519 2.44443 2.46214 2.49327 2.52506 2.55347 2.57454 2.62540 2.65133 2.66138 2.67355 2.69903 2.71446 2.73708 2.75383 2.77079 2.80900 2.82779 2.86349 2.90383 3.04859 3.06655 3.08698 3.08858 3.10395 3.11303 3.11643 3.12402 3.12615 3.13594 3.14957 3.16285 3.16908 3.18597 3.19551 3.20837 3.23575 3.26984 3.27878 3.28767 3.29701 3.30718 3.31927 3.32728 3.34489 3.35815 3.44639 3.63303 3.66062 3.68252 3.69663 3.70227 3.73245 3.73972 3.74397 3.77741 3.79112 3.79382 3.80264 3.81656 3.82406 3.84257 3.86374 3.87144 3.88171 3.89160 3.90284 3.90568 3.91094 3.92451 3.93394 3.94284 3.95930 3.97770 4.07099 4.23639 4.25391 4.39298 4.65096 4.66423 4.96016 4.96596 4.97018 4.99667 5.00536 5.02371 5.04203 5.07398 5.09220 5.32891 5.35219 5.36454 5.38262 5.39333 5.42306 5.45770 5.51656 5.54646 5.61911 5.63021 5.64347 5.64997 5.65742 5.66808 5.67957 5.72212 5.79480 6.32971 6.34016 6.36369 6.39111 6.43784 6.47032 6.53952 6.65576 6.68552 14.56087 49.84977 49.86570 49.88171 49.90410 49.90784 49.92190 49.92573 49.94136 49.95895 66.82959 66.83692 66.85273 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.909364 -0.432250 -0.383721 -0.297577 -0.854288 0.561304 0.530610 0.244734 0.422530 0.324895 -0.683148 0.409510 -0.706548 0.394367 0.281818 0.332942 -0.768516 0.304143 -0.650402 0.378497 -0.663161 0.290331 -0.648268 0.284599 0.343952 -0.649222 0.327125 0.358888 -0.629332 0.383876 0.282951 0.00000 -1.7288 -2.2289 -0.2953 2.8361 -78.7931 -59.7208 -93.6954 -13.6736 4.3100 7.1944 -1.3900 17.6824 -16.2923 -13.6736 4.3100 7.1944 -7.4102 -16.2323 -33.3083 2.2682 -27.8645 9.6930 -21.0959 -16.1403 -10.1397 -30.4708 -1726.9109 -1084.0937 -1040.5500 -133.7140 -5.3397 -120.1147 -13.5049 22.8338 57.4744 -372.4862 -459.8966 -392.3055 103.9127 43.7763 4.7108 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-131 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF53 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9940806 RMSD=1.840e-09 Dipole=-0.4092231,0.9511374,-0.4158532 Quadrupole=-9.0755549,-4.0225652,13.0981201,3.2428767,12.5280216,-0.1155584 PG=C01 [X(B1F3H18O9)] 0 1.1679460081 -1.3378483768 -0.7543642458 0 1.0106075577 0.0897512514 -0.6319588546 0 0.5893858795 -1.7310653433 -1.9751715223 0 2.4844596218 -1.6758405141 -0.6274148031 0 0.3744254764 -1.9972872522 0.3367320148 0 -0.66500155 -1.9034250843 0.2573669926 0 0.6675337845 -1.7397718592 1.2680119006 0 -0.4295515028 1.0010314342 -1.1825675529 0 0.5530247547 1.8246423989 2.1662136031 0 -2.3976902276 -1.3239851892 -3.4058654603 0 1.025870499 -1.2166583899 2.7115333688 0 0.6936508547 -0.3025468285 2.8681510554 0 -2.1031843434 -1.676900002 0.1565833729 0 -2.2899555633 -0.8190036392 0.6196837201 0 1.9561608872 -1.229471937 2.9564797887 0 -2.3444019445 -1.536013968 -0.7745363026 0 0.0074401379 1.3033295302 2.8246843652 0 -0.0590043345 1.8351735334 3.6240401321 0 -1.2543608396 1.485947543 -1.3629274642 0 -1.7289412412 0.9119812073 -1.9858213266 0 -1.9629486909 -0.9829891973 -2.6180847887 0 -1.0499695817 -1.3248530113 -2.6286696824 0 -0.201933384 3.9256998005 -0.6994903218 0 0.0300772202 4.5726994227 -1.3712356812 0 -0.7193495205 3.2260288655 -1.1424624007 0 -2.3062931057 0.7819966833 1.2131827142 0 -2.0531122212 1.2665689382 0.4084833744 0 -1.6095943116 0.9808476232 1.8642077764 0 1.4437623531 2.4439895564 0.9441962539 0 0.9522285407 3.0768169474 0.3786151292 0 1.6638077838 1.7016274081 0.3640076718 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1679,-1.3378,-.7544;1.0106,.0898,-.632;.5894,-1.7311,-1.9752;2.4845,-1.6758,-.6274;.3744,-1.9973,.3367;-.665,-1.9034,.2574;.6675,-1.7398,1.268;-.4296,1.001,-1.1826;.553,1.8246,2.1662;-2.3977,-1.324,-3.4059;1.0259,-1.2167,2.7115;.6937,-.3025,2.8682;-2.1032,-1.6769,.1566;-2.29,-.819,.6197;1.9562,-1.2295,2.9565;-2.3444,-1.536,-.7745;.0074,1.3033,2.8247;-.059,1.8352,3.624;-1.2544,1.4859,-1.3629;-1.7289,.912,-1.9858;-1.9629,-.983,-2.6181;-1.05,-1.3249,-2.6287;-.2019,3.9257,-.6995;.0301,4.5727,-1.3712;-.7194,3.226,-1.1425;-2.3063,.782,1.2132;-2.0531,1.2666,.4085;-1.6096,.9808,1.8642;1.4438,2.444,.9442;.9522,3.0768,.3786;1.6638,1.7016,.364; 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 CONF53 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 1097.0369262244 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) -0.0340402855 0.000000 1.441450 0.000000 1.407026 2.301526 0.000000 1.365124 2.299908 2.326113 0.000000 1.501674 2.387220 2.337088 2.342040 0.000000 2.168680 2.751603 2.566598 3.279289 1.046670 0.000000 2.121782 2.659839 3.244136 2.626395 1.009707 1.680427 0.000000 2.864562 1.790994 3.021723 3.995660 3.456091 3.250341 3.836788 0.000000 4.348477 3.324003 5.458521 4.877313 4.240996 4.361854 3.677625 3.585823 0.000000 4.443469 4.616243 3.336948 5.628408 4.705847 4.093560 5.604784 3.771250 7.047598 0.000000 3.470925 3.589691 4.735012 3.672452 2.583301 3.058370 1.576644 4.711733 3.125775 7.011052 0.000000 3.797291 3.536259 5.050674 4.160759 3.063027 3.350364 2.150987 4.401048 2.244421 7.068452 0.985139 0.000000 3.412488 3.665864 3.434712 4.654152 2.504726 1.459397 2.985985 3.430115 4.832687 3.591981 4.065781 4.130827 0.000000 3.756899 3.645019 3.981926 5.008439 2.927002 1.986887 3.164631 3.165713 4.178894 4.058529 3.940643 3.771504 0.992639 0.000000 3.795180 3.938440 5.142067 3.650020 3.155076 3.822292 2.184466 5.272427 3.452669 7.710019 0.962083 1.568733 4.951555 4.864011 0.000000 3.517992 3.730889 3.175954 4.833125 2.973165 2.005044 3.644897 3.204644 5.323261 2.640396 4.859363 4.901059 0.972121 1.568731 5.701692 0.000000 4.596975 3.798355 5.708312 5.189226 4.149537 4.162520 3.481296 4.042328 1.001506 7.176851 2.720357 1.746887 4.522750 3.826794 3.198432 5.152419 0.000000 5.544718 4.722721 6.670056 6.072174 5.067742 5.067429 4.342691 4.892502 1.581123 8.054149 3.365011 2.389081 5.341965 4.587805 3.728080 5.994616 0.962415 0.000000 3.769847 2.759304 3.758113 4.951430 4.204130 3.802702 4.584843 0.973645 3.979472 3.657392 5.394883 4.989538 3.610127 3.211854 6.028120 3.265983 4.377395 5.140105 0.000000 3.869131 3.164512 3.515743 5.127849 4.275775 3.753715 4.833458 1.530216 4.824906 2.731903 5.846814 5.559234 3.381163 3.178003 6.526265 2.799765 5.129243 5.925497 0.970907 0.000000 3.660858 3.733297 2.736305 4.921611 3.901674 3.286349 4.753305 2.889352 6.091176 0.962225 6.114938 6.133458 2.863558 3.258369 6.818793 1.962145 6.223618 7.108528 2.858875 2.011325 0.000000 2.903849 3.199053 1.810954 4.076813 3.357778 2.968527 4.278563 2.808179 5.956494 1.555759 5.730496 5.856651 2.998472 3.513581 6.343486 2.271113 6.145285 7.075603 3.089414 2.424394 0.974943 0.000000 5.439165 4.023595 5.852567 6.212822 6.040507 5.925260 6.060083 2.973022 3.632721 6.301191 6.291775 5.604302 5.978022 5.349044 6.678270 5.867378 4.397780 4.804544 2.738639 3.615093 5.556744 5.657668 0.000000 6.050607 4.648096 6.357280 6.754370 6.797092 6.713842 6.871628 3.606060 4.509860 6.693629 7.153829 6.494671 6.778092 6.198127 7.490268 6.581077 5.319308 5.696908 3.343335 4.107642 6.032616 6.126073 0.961082 0.000000 4.953936 3.617956 5.194129 5.878604 5.537815 5.317309 5.691486 2.244149 3.811844 5.351864 6.134863 5.525616 5.257493 4.683402 6.619001 5.045118 4.468025 5.009000 1.833773 2.661831 4.630317 4.798817 0.976465 1.558043 0.000000 4.520544 3.858184 4.986586 5.690349 3.959651 3.289211 3.899483 3.051189 3.189213 5.077314 4.164492 3.593719 2.683995 1.707545 5.025296 3.053793 2.867418 3.460018 2.870270 3.253284 4.232218 4.558179 4.239047 5.148521 3.747098 0.000000 4.302374 3.442935 4.653001 5.506398 4.068273 3.463892 4.144730 2.288646 3.192650 4.623739 4.577182 4.007093 2.954652 2.109577 5.366263 3.055954 3.175729 3.826171 1.955512 2.442031 3.772102 4.116559 3.424244 4.293900 2.832638 0.972858 0.000000 4.466318 3.726977 5.189491 5.479731 3.890862 3.434126 3.597573 3.267376 2.340965 5.805775 3.534497 2.821337 3.197379 2.291549 4.335110 3.719880 1.908222 2.496240 3.285684 3.852494 4.906369 5.080884 4.150447 5.104705 3.856610 0.974045 1.548379 0.000000 4.154934 2.866065 5.165632 4.530564 4.608409 4.880434 4.267464 3.180339 1.634115 6.919352 4.086375 3.436238 5.493896 4.969213 4.219734 5.757140 2.626854 3.132176 3.677028 4.582368 6.003308 5.760924 2.757804 3.448353 3.105605 4.110656 3.728463 3.508588 0.000000 4.562833 3.153923 5.365417 5.093877 5.107068 5.237647 4.906282 2.942022 2.218741 6.701590 4.886907 4.205324 5.655322 5.074179 5.118339 5.785822 3.165618 3.618985 3.229996 4.179204 5.827563 5.694494 1.793043 2.479920 2.264976 4.071936 3.508556 3.628086 0.980795 0.000000 3.276438 2.004187 4.290632 3.614371 3.917298 4.293149 3.694999 2.695345 2.120594 6.313639 3.799241 3.350918 5.064356 4.695870 3.923994 5.276775 2.992846 3.689679 3.397724 4.201902 5.408642 5.047800 3.091685 3.731380 3.205104 4.162754 3.742559 3.672232 0.967543 1.548452 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:1.5866,.625,-1.0322;.2459,.1235,-1.2015;2.4654,-.4728,-1.0795;1.8471,1.5877,-1.9644;1.7012,1.2163,.3434;1.6424,.5327,1.1338;1.0678,1.9843,.5122;-.3485,-1.4262,-.5286;-2.5344,1.3309,.1628;2.6941,-3.3792,.5439;-.0265,3.0765,.8214;-.9208,2.6818,.9432;1.47,-.4405,2.2076;.4947,-.505,2.3803;-.1134,3.7925,.1846;1.7448,-1.3192,1.8955;-2.3547,1.6933,1.079;-3.1811,2.062,1.4068;-.7141,-2.2005,-.0651;.0692,-2.7312,.1526;2.0489,-2.6666,.5019;2.3691,-2.0344,-.1677;-3.1914,-1.9679,-1.2092;-3.4813,-2.5629,-1.9061;-2.3732,-2.3451,-.8327;-1.2054,-.6373,2.2915;-1.2911,-1.2617,1.5504;-1.6611,.1729,2.0003;-2.5553,.7118,-1.3493;-2.8844,-.2111,-1.3937;-1.633,.6675,-1.6383; 0.4888419 0.4112309 0.3514404 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= 1.57D-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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99408057010 -1012.99408057 1 1.009879417740e+03 -4.595732472906e+03 1.475856088658e+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 7.3272 169.21 0.0138 0.000 61 62 0.69658 -1012.72481275 2 Singlet-A 7.6718 161.61 0.0359 0.000 60 62 0.65626 60 63 0.21580 3 Singlet-A 7.7405 160.17 0.0382 0.000 59 62 0.65265 59 64 -0.20425 4 Singlet-A 7.8411 158.12 0.0209 0.000 58 62 0.50343 61 63 -0.46213 5 Singlet-A 7.8858 157.22 0.0151 0.000 57 62 0.14195 58 62 0.43596 61 63 0.49502 6 Singlet-A 8.0234 154.53 0.0055 0.000 54 62 -0.12995 54 63 0.10510 56 62 0.19625 57 62 0.59476 61 63 -0.16382 7 Singlet-A 8.0515 153.99 0.0646 0.000 56 62 0.55497 56 63 0.32023 57 62 -0.20096 8 Singlet-A 8.1172 152.74 0.0489 0.000 54 62 -0.10128 55 62 0.56656 55 63 0.28464 57 63 -0.11819 58 63 0.10007 9 Singlet-A 8.2256 150.73 0.0620 0.000 54 62 0.55557 54 63 -0.30140 55 62 0.14204 57 62 0.12733 59 63 0.11968 10 Singlet-A 8.2792 149.75 0.0146 0.000 60 62 -0.20095 60 63 0.65104 11 Singlet-A 8.3728 148.08 0.0051 0.000 58 63 0.21340 59 63 -0.33522 59 64 0.15536 61 64 0.52804 12 Singlet-A 8.3885 147.80 0.0004 0.000 58 63 -0.34488 59 63 0.41791 61 64 0.39348 13 Singlet-A 8.4718 146.35 0.0107 0.000 58 63 0.48616 59 62 -0.13204 59 63 0.35047 59 64 -0.22583 61 64 0.14195 14 Singlet-A 8.4951 145.95 0.0113 0.000 58 62 0.11529 58 63 0.23283 58 64 0.15823 59 62 0.17420 59 63 0.21799 59 64 0.46585 59 65 0.11525 59 66 -0.11914 59 68 -0.10593 61 64 -0.17070 15 Singlet-A 8.6349 143.58 0.0054 0.000 56 62 0.12564 56 63 -0.21359 60 62 0.12009 60 64 0.61819 16 Singlet-A 8.6435 143.44 0.0061 0.000 53 62 -0.11579 55 62 0.16422 55 63 -0.17499 56 62 -0.31352 56 63 0.46732 60 64 0.25891 17 Singlet-A 8.6713 142.98 0.0034 0.000 57 63 0.60522 61 65 0.25706 18 Singlet-A 8.7184 142.21 0.0131 0.000 55 62 -0.27873 55 63 0.46223 56 63 0.19397 56 65 0.12164 57 63 -0.12299 61 65 0.29226 19 Singlet-A 8.7269 142.07 0.0052 0.000 55 63 -0.25542 56 63 -0.13082 57 63 -0.22604 61 65 0.55953 20 Singlet-A 8.9187 139.02 0.0005 0.000 54 63 -0.11202 57 64 0.19098 58 64 0.56874 59 64 -0.24066 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1.75536 1.79003 1.81287 1.82162 1.83602 1.86940 1.98537 1.99578 2.00460 2.00949 2.02086 2.02460 2.05853 2.09515 2.12349 2.15496 2.19516 2.20706 2.21249 2.24920 2.27733 2.29149 2.29459 2.29935 2.33505 2.34130 2.34974 2.36415 2.38170 2.41519 2.44443 2.46214 2.49327 2.52506 2.55347 2.57454 2.62540 2.65133 2.66138 2.67355 2.69903 2.71446 2.73708 2.75383 2.77079 2.80900 2.82779 2.86349 2.90383 3.04859 3.06655 3.08698 3.08858 3.10395 3.11303 3.11643 3.12402 3.12615 3.13594 3.14957 3.16285 3.16908 3.18597 3.19551 3.20837 3.23575 3.26984 3.27878 3.28767 3.29701 3.30718 3.31927 3.32728 3.34489 3.35815 3.44639 3.63303 3.66062 3.68252 3.69663 3.70227 3.73245 3.73972 3.74397 3.77741 3.79112 3.79382 3.80264 3.81656 3.82406 3.84257 3.86374 3.87144 3.88171 3.89160 3.90284 3.90568 3.91094 3.92451 3.93394 3.94284 3.95930 3.97770 4.07099 4.23639 4.25391 4.39298 4.65096 4.66423 4.96016 4.96596 4.97018 4.99667 5.00536 5.02371 5.04203 5.07398 5.09220 5.32891 5.35219 5.36454 5.38262 5.39333 5.42306 5.45770 5.51656 5.54646 5.61911 5.63021 5.64347 5.64997 5.65742 5.66808 5.67957 5.72212 5.79480 6.32971 6.34016 6.36369 6.39111 6.43784 6.47032 6.53952 6.65576 6.68552 14.56087 49.84977 49.86570 49.88171 49.90410 49.90784 49.92190 49.92573 49.94136 49.95895 66.82959 66.83692 66.85273 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.909364 -0.432250 -0.383721 -0.297577 -0.854288 0.561304 0.530610 0.244734 0.422530 0.324895 -0.683148 0.409510 -0.706548 0.394367 0.281818 0.332942 -0.768516 0.304143 -0.650402 0.378497 -0.663161 0.290331 -0.648268 0.284599 0.343952 -0.649222 0.327125 0.358888 -0.629332 0.383876 0.282951 -0.00000 -1.7288 -2.2289 -0.2953 2.8361 -78.7931 -59.7208 -93.6954 -13.6736 4.3100 7.1944 -1.3900 17.6824 -16.2923 -13.6736 4.3100 7.1944 -7.4102 -16.2323 -33.3083 2.2682 -27.8645 9.6930 -21.0959 -16.1403 -10.1397 -30.4708 -1726.9109 -1084.0937 -1040.5500 -133.7140 -5.3397 -120.1147 -13.5049 22.8338 57.4744 -372.4862 -459.8966 -392.3055 103.9127 43.7763 4.7108 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-131 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF53 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9940806 RMSD=1.840e-09 PG=C01 [X(B1F3H18O9)] 0 1.1679460081 -1.3378483768 -0.7543642458 0 1.0106075577 0.0897512514 -0.6319588546 0 0.5893858795 -1.7310653433 -1.9751715223 0 2.4844596218 -1.6758405141 -0.6274148031 0 0.3744254764 -1.9972872522 0.3367320148 0 -0.66500155 -1.9034250843 0.2573669926 0 0.6675337845 -1.7397718592 1.2680119006 0 -0.4295515028 1.0010314342 -1.1825675529 0 0.5530247547 1.8246423989 2.1662136031 0 -2.3976902276 -1.3239851892 -3.4058654603 0 1.025870499 -1.2166583899 2.7115333688 0 0.6936508547 -0.3025468285 2.8681510554 0 -2.1031843434 -1.676900002 0.1565833729 0 -2.2899555633 -0.8190036392 0.6196837201 0 1.9561608872 -1.229471937 2.9564797887 0 -2.3444019445 -1.536013968 -0.7745363026 0 0.0074401379 1.3033295302 2.8246843652 0 -0.0590043345 1.8351735334 3.6240401321 0 -1.2543608396 1.485947543 -1.3629274642 0 -1.7289412412 0.9119812073 -1.9858213266 0 -1.9629486909 -0.9829891973 -2.6180847887 0 -1.0499695817 -1.3248530113 -2.6286696824 0 -0.201933384 3.9256998005 -0.6994903218 0 0.0300772202 4.5726994227 -1.3712356812 0 -0.7193495205 3.2260288655 -1.1424624007 0 -2.3062931057 0.7819966833 1.2131827142 0 -2.0531122212 1.2665689382 0.4084833744 0 -1.6095943116 0.9808476232 1.8642077764 0 1.4437623531 2.4439895564 0.9441962539 0 0.9522285407 3.0768169474 0.3786151292 0 1.6638077838 1.7016274081 0.3640076718 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1679,-1.3378,-.7544;1.0106,.0898,-.632;.5894,-1.7311,-1.9752;2.4845,-1.6758,-.6274;.3744,-1.9973,.3367;-.665,-1.9034,.2574;.6675,-1.7398,1.268;-.4296,1.001,-1.1826;.553,1.8246,2.1662;-2.3977,-1.324,-3.4059;1.0259,-1.2167,2.7115;.6937,-.3025,2.8682;-2.1032,-1.6769,.1566;-2.29,-.819,.6197;1.9562,-1.2295,2.9565;-2.3444,-1.536,-.7745;.0074,1.3033,2.8247;-.059,1.8352,3.624;-1.2544,1.4859,-1.3629;-1.7289,.912,-1.9858;-1.9629,-.983,-2.6181;-1.05,-1.3249,-2.6287;-.2019,3.9257,-.6995;.0301,4.5727,-1.3712;-.7194,3.226,-1.1425;-2.3063,.782,1.2132;-2.0531,1.2666,.4085;-1.6096,.9808,1.8642;1.4438,2.444,.9442;.9522,3.0768,.3786;1.6638,1.7016,.364; 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 CONF53 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 1097.0369262244 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) -0.0340402855 0.000000 1.441450 0.000000 1.407026 2.301526 0.000000 1.365124 2.299908 2.326113 0.000000 1.501674 2.387220 2.337088 2.342040 0.000000 2.168680 2.751603 2.566598 3.279289 1.046670 0.000000 2.121782 2.659839 3.244136 2.626395 1.009707 1.680427 0.000000 2.864562 1.790994 3.021723 3.995660 3.456091 3.250341 3.836788 0.000000 4.348477 3.324003 5.458521 4.877313 4.240996 4.361854 3.677625 3.585823 0.000000 4.443469 4.616243 3.336948 5.628408 4.705847 4.093560 5.604784 3.771250 7.047598 0.000000 3.470925 3.589691 4.735012 3.672452 2.583301 3.058370 1.576644 4.711733 3.125775 7.011052 0.000000 3.797291 3.536259 5.050674 4.160759 3.063027 3.350364 2.150987 4.401048 2.244421 7.068452 0.985139 0.000000 3.412488 3.665864 3.434712 4.654152 2.504726 1.459397 2.985985 3.430115 4.832687 3.591981 4.065781 4.130827 0.000000 3.756899 3.645019 3.981926 5.008439 2.927002 1.986887 3.164631 3.165713 4.178894 4.058529 3.940643 3.771504 0.992639 0.000000 3.795180 3.938440 5.142067 3.650020 3.155076 3.822292 2.184466 5.272427 3.452669 7.710019 0.962083 1.568733 4.951555 4.864011 0.000000 3.517992 3.730889 3.175954 4.833125 2.973165 2.005044 3.644897 3.204644 5.323261 2.640396 4.859363 4.901059 0.972121 1.568731 5.701692 0.000000 4.596975 3.798355 5.708312 5.189226 4.149537 4.162520 3.481296 4.042328 1.001506 7.176851 2.720357 1.746887 4.522750 3.826794 3.198432 5.152419 0.000000 5.544718 4.722721 6.670056 6.072174 5.067742 5.067429 4.342691 4.892502 1.581123 8.054149 3.365011 2.389081 5.341965 4.587805 3.728080 5.994616 0.962415 0.000000 3.769847 2.759304 3.758113 4.951430 4.204130 3.802702 4.584843 0.973645 3.979472 3.657392 5.394883 4.989538 3.610127 3.211854 6.028120 3.265983 4.377395 5.140105 0.000000 3.869131 3.164512 3.515743 5.127849 4.275775 3.753715 4.833458 1.530216 4.824906 2.731903 5.846814 5.559234 3.381163 3.178003 6.526265 2.799765 5.129243 5.925497 0.970907 0.000000 3.660858 3.733297 2.736305 4.921611 3.901674 3.286349 4.753305 2.889352 6.091176 0.962225 6.114938 6.133458 2.863558 3.258369 6.818793 1.962145 6.223618 7.108528 2.858875 2.011325 0.000000 2.903849 3.199053 1.810954 4.076813 3.357778 2.968527 4.278563 2.808179 5.956494 1.555759 5.730496 5.856651 2.998472 3.513581 6.343486 2.271113 6.145285 7.075603 3.089414 2.424394 0.974943 0.000000 5.439165 4.023595 5.852567 6.212822 6.040507 5.925260 6.060083 2.973022 3.632721 6.301191 6.291775 5.604302 5.978022 5.349044 6.678270 5.867378 4.397780 4.804544 2.738639 3.615093 5.556744 5.657668 0.000000 6.050607 4.648096 6.357280 6.754370 6.797092 6.713842 6.871628 3.606060 4.509860 6.693629 7.153829 6.494671 6.778092 6.198127 7.490268 6.581077 5.319308 5.696908 3.343335 4.107642 6.032616 6.126073 0.961082 0.000000 4.953936 3.617956 5.194129 5.878604 5.537815 5.317309 5.691486 2.244149 3.811844 5.351864 6.134863 5.525616 5.257493 4.683402 6.619001 5.045118 4.468025 5.009000 1.833773 2.661831 4.630317 4.798817 0.976465 1.558043 0.000000 4.520544 3.858184 4.986586 5.690349 3.959651 3.289211 3.899483 3.051189 3.189213 5.077314 4.164492 3.593719 2.683995 1.707545 5.025296 3.053793 2.867418 3.460018 2.870270 3.253284 4.232218 4.558179 4.239047 5.148521 3.747098 0.000000 4.302374 3.442935 4.653001 5.506398 4.068273 3.463892 4.144730 2.288646 3.192650 4.623739 4.577182 4.007093 2.954652 2.109577 5.366263 3.055954 3.175729 3.826171 1.955512 2.442031 3.772102 4.116559 3.424244 4.293900 2.832638 0.972858 0.000000 4.466318 3.726977 5.189491 5.479731 3.890862 3.434126 3.597573 3.267376 2.340965 5.805775 3.534497 2.821337 3.197379 2.291549 4.335110 3.719880 1.908222 2.496240 3.285684 3.852494 4.906369 5.080884 4.150447 5.104705 3.856610 0.974045 1.548379 0.000000 4.154934 2.866065 5.165632 4.530564 4.608409 4.880434 4.267464 3.180339 1.634115 6.919352 4.086375 3.436238 5.493896 4.969213 4.219734 5.757140 2.626854 3.132176 3.677028 4.582368 6.003308 5.760924 2.757804 3.448353 3.105605 4.110656 3.728463 3.508588 0.000000 4.562833 3.153923 5.365417 5.093877 5.107068 5.237647 4.906282 2.942022 2.218741 6.701590 4.886907 4.205324 5.655322 5.074179 5.118339 5.785822 3.165618 3.618985 3.229996 4.179204 5.827563 5.694494 1.793043 2.479920 2.264976 4.071936 3.508556 3.628086 0.980795 0.000000 3.276438 2.004187 4.290632 3.614371 3.917298 4.293149 3.694999 2.695345 2.120594 6.313639 3.799241 3.350918 5.064356 4.695870 3.923994 5.276775 2.992846 3.689679 3.397724 4.201902 5.408642 5.047800 3.091685 3.731380 3.205104 4.162754 3.742559 3.672232 0.967543 1.548452 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:1.5866,.625,-1.0322;.2459,.1235,-1.2015;2.4654,-.4728,-1.0795;1.8471,1.5877,-1.9644;1.7012,1.2163,.3434;1.6424,.5327,1.1338;1.0678,1.9843,.5122;-.3485,-1.4262,-.5286;-2.5344,1.3309,.1628;2.6941,-3.3792,.5439;-.0265,3.0765,.8214;-.9208,2.6818,.9432;1.47,-.4405,2.2076;.4947,-.505,2.3803;-.1134,3.7925,.1846;1.7448,-1.3192,1.8955;-2.3547,1.6933,1.079;-3.1811,2.062,1.4068;-.7141,-2.2005,-.0651;.0692,-2.7312,.1526;2.0489,-2.6666,.5019;2.3691,-2.0344,-.1677;-3.1914,-1.9679,-1.2092;-3.4813,-2.5629,-1.9061;-2.3732,-2.3451,-.8327;-1.2054,-.6373,2.2915;-1.2911,-1.2617,1.5504;-1.6611,.1729,2.0003;-2.5553,.7118,-1.3493;-2.8844,-.2111,-1.3937;-1.633,.6675,-1.6383; 0.4888419 0.4112309 0.3514404 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= 3.44D-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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00141996203 -1013.04417571267 -0.042755750638 -1013.04439616234 -0.000220449672 -1013.04468959848 -0.000293436142 -1013.04470897758 -0.000019379092 -1013.04471028641 -0.000001308830 -1013.04471038836 -0.000000101955 -1013.04471040235 -0.000000013990 -1013.04471040254 -0.000000000185 -1013.04471040266 -0.000000000126 -1013.04471040 10 1.009733501883e+03 -4.595986973213e+03 1.476205874988e+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. PT3242S Fri Sep 30 00:42:44 2022 -24.66180 -24.65873 -24.64200 -19.16983 -19.16556 -19.15348 -19.15179 -19.14574 -19.14089 -19.13716 -19.13212 -19.12256 -6.86612 -1.21090 -1.17073 -1.16372 -1.07210 -1.05420 -1.04694 -1.03902 -1.03484 -1.02846 -1.02422 -1.01423 -1.00602 -0.60181 -0.59258 -0.58069 -0.57137 -0.56623 -0.56185 -0.55513 -0.54736 -0.54236 -0.53476 -0.53074 -0.51377 -0.50335 -0.45489 -0.45139 -0.44693 -0.43951 -0.43063 -0.42238 -0.41723 -0.41335 -0.40870 -0.40121 -0.39930 -0.39002 -0.38299 -0.38074 -0.37636 -0.36034 -0.35097 -0.34817 -0.34595 -0.33808 -0.33399 -0.33124 -0.31802 -0.02052 -0.00493 0.01280 0.02658 0.04104 0.04977 0.05515 0.06993 0.07368 0.08765 0.09300 0.09877 0.11622 0.11799 0.12254 0.12984 0.13340 0.13915 0.14037 0.14682 0.14789 0.15775 0.16142 0.16906 0.17106 0.18278 0.18647 0.18934 0.19313 0.20106 0.20174 0.20409 0.21156 0.21248 0.21962 0.22512 0.23549 0.23645 0.24337 0.24445 0.24934 0.25744 0.25920 0.26457 0.27053 0.27167 0.27533 0.27771 0.28214 0.28436 0.29020 0.29713 0.30120 0.30482 0.31073 0.32049 0.32347 0.33384 0.34381 0.34978 0.36018 0.36816 0.37730 0.39597 0.40271 0.41253 0.41481 0.42354 0.43417 0.44525 0.45163 0.45362 0.46541 0.47467 0.47896 0.48619 0.48986 0.50041 0.50469 0.51338 0.51833 0.52647 0.53763 0.54183 0.54726 0.55521 0.56068 0.56725 0.56966 0.58517 0.58730 0.60430 0.60832 0.61107 0.61468 0.62230 0.63586 0.64313 0.64434 0.65127 0.66726 0.67201 0.68779 0.69160 0.69718 0.70123 0.72052 0.73198 0.74162 0.74954 0.77229 0.78210 0.78915 0.79126 0.80215 0.81223 0.81507 0.82540 0.83129 0.83671 0.84329 0.85066 0.86282 0.86809 0.87237 0.88531 0.88830 0.90079 0.90353 0.90857 0.92272 0.92595 0.93595 0.94516 0.94563 0.95064 0.95510 0.96817 0.97337 0.98128 0.99391 1.00053 1.00820 1.01087 1.01787 1.02519 1.03243 1.03620 1.04578 1.04693 1.05187 1.05869 1.06530 1.07243 1.08319 1.09181 1.09662 1.10189 1.11911 1.12013 1.12643 1.13142 1.13420 1.14313 1.14545 1.15672 1.16371 1.16768 1.18207 1.18649 1.19172 1.20567 1.20960 1.21606 1.23056 1.23392 1.24064 1.25326 1.26219 1.26726 1.27178 1.27856 1.29207 1.29903 1.30799 1.31654 1.32074 1.32919 1.33397 1.34294 1.34768 1.35604 1.36705 1.37351 1.38159 1.38623 1.39356 1.40116 1.40962 1.42317 1.43287 1.44041 1.44513 1.44939 1.46418 1.47454 1.48173 1.49173 1.49298 1.50301 1.51110 1.51486 1.51956 1.53197 1.55270 1.55897 1.56676 1.57108 1.58040 1.60027 1.62026 1.63046 1.63795 1.64402 1.66264 1.67199 1.69017 1.69314 1.71687 1.73089 1.74022 1.75231 1.75435 1.77575 1.78328 1.79833 1.80859 1.82247 1.84424 1.86369 1.87389 1.89401 1.91697 1.94062 1.95633 1.96873 1.99950 2.00178 2.01065 2.04412 2.05869 2.09420 2.10182 2.10862 2.14034 2.14530 2.16677 2.19498 2.21108 2.23837 2.25454 2.25813 2.28081 2.28980 2.32113 2.37965 2.40144 2.42238 2.51558 2.60698 2.63332 2.64853 2.66595 2.68780 2.70279 2.72889 2.73954 2.75345 2.76587 2.76814 2.78505 2.79835 2.80541 2.82862 2.86420 2.88072 2.90066 2.91610 2.92730 2.99353 2.99619 3.04569 3.07741 3.10950 3.12890 3.13656 3.18360 3.18443 3.19589 3.21515 3.22832 3.23328 3.23758 3.24759 3.27245 3.28992 3.30311 3.30818 3.31103 3.33139 3.34117 3.34320 3.36481 3.37203 3.39035 3.39786 3.40727 3.41234 3.41397 3.41783 3.42628 3.43983 3.44382 3.45308 3.46168 3.46941 3.49123 3.49258 3.50215 3.51282 3.51643 3.53409 3.54416 3.55559 3.58920 3.59680 3.60800 3.62428 3.65975 3.70301 3.77710 3.78688 3.79543 3.82879 3.84066 3.88507 3.89879 3.91142 3.96874 3.99097 3.99812 4.00845 4.02023 4.04845 4.09725 4.09826 4.11347 4.12649 4.13913 4.15132 4.16821 4.19095 4.20821 4.22140 4.22329 4.24780 4.26758 4.29061 4.31027 4.32639 4.35432 4.36174 4.36800 4.37839 4.40292 4.41625 4.41959 4.60541 4.61665 4.62110 4.63572 4.65274 4.66021 4.67330 4.68225 4.68962 4.70574 4.71539 4.72509 4.73010 4.73663 4.74164 4.76340 4.77209 4.78653 4.80715 4.80938 4.81931 4.83945 4.85617 4.87612 4.88733 4.89800 4.91973 4.93238 4.97268 4.98302 4.99509 5.02422 5.04371 5.05617 5.07329 5.07505 5.07931 5.09690 5.10302 5.12118 5.13126 5.13691 5.14800 5.17135 5.18275 5.18723 5.19001 5.21091 5.22218 5.22332 5.23093 5.23700 5.24314 5.25434 5.26150 5.26614 5.28210 5.28647 5.30063 5.30278 5.30992 5.32849 5.33233 5.34956 5.35786 5.37604 5.39081 5.39758 5.40146 5.42246 5.42973 5.44695 5.45538 5.46033 5.47901 5.48263 5.49177 5.49323 5.51130 5.53916 5.54621 5.55360 5.56779 5.57185 5.57984 5.58281 5.59005 5.60420 5.61373 5.61527 5.62926 5.64756 5.67821 5.68921 5.70499 5.71328 5.72628 5.73255 5.74657 5.75849 5.77093 5.79699 5.80782 5.81417 5.82601 5.86738 5.87916 5.90096 5.93187 6.09739 6.45681 6.46943 6.51813 6.52889 6.56003 6.57520 6.63959 6.64134 6.64569 6.65480 6.68855 6.70743 6.74053 6.75171 6.77694 6.85687 6.86284 6.88918 6.89352 6.92138 6.94395 6.94880 6.95843 6.98175 6.99065 6.99517 7.00022 7.01245 7.01288 7.02829 7.03808 7.05027 7.06925 7.09472 7.10468 7.11557 7.13324 7.14748 7.19896 7.25481 7.33195 7.37266 7.42878 7.45862 7.48459 7.65621 8.02025 8.05818 14.32524 14.34399 14.35735 14.36306 14.37928 14.38586 14.38788 14.39504 14.39747 14.40344 14.40747 14.41671 14.42660 14.43018 14.43473 14.43781 14.44052 14.44697 14.45404 14.46252 14.46573 14.47831 14.48039 14.48442 14.49395 14.51004 14.59519 14.65454 14.65670 14.65751 14.66388 14.67916 14.67986 14.68880 14.69668 14.78132 14.94081 15.01097 15.03187 15.03812 15.04583 15.05878 15.07037 15.08316 15.10378 16.02640 19.32732 19.34524 19.36664 19.36921 19.38193 19.40202 19.41060 19.41814 19.45256 19.46820 19.53620 19.58532 19.62576 19.63956 19.66860 49.97496 50.00135 50.00301 50.02021 50.04069 50.04948 50.05890 50.07893 50.11080 66.99472 67.06037 67.09140 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 1.121240 -0.407937 -0.398251 -0.391390 -1.129734 0.679663 0.581554 0.308595 0.512058 0.282112 -0.678199 0.435556 -0.715688 0.416041 0.233736 0.279940 -0.773319 0.262743 -0.643293 0.313619 -0.611047 0.339264 -0.633851 0.240031 0.362283 -0.653257 0.320589 0.333050 -0.695520 0.406729 0.302683 -0.00000 -1.7703 -2.0690 -0.0524 2.7235 -77.9349 -59.8011 -92.3989 -13.1067 4.3892 6.9227 -1.2232 16.9105 -15.6873 -13.1067 4.3892 6.9227 -9.4674 -15.3086 -30.4375 2.5133 -26.6806 9.2122 -20.5051 -15.2224 -8.6301 -29.2820 -1711.0076 -1087.1304 -1028.1571 -127.6717 -1.8862 -116.3729 -14.3290 21.5861 55.9071 -375.1473 -455.0785 -390.1410 101.1683 43.5904 4.1786 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-131 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF53 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0447104 RMSD=2.881e-09 Dipole=-0.4521057,0.9195545,-0.3133032 Quadrupole=-8.7651645,-3.7058926,12.4710571,3.2472704,12.0809289,-0.1391151 PG=C01 [X(B1F3H18O9)] 0 1.1679460081 -1.3378483768 -0.7543642458 0 1.0106075577 0.0897512514 -0.6319588546 0 0.5893858795 -1.7310653433 -1.9751715223 0 2.4844596218 -1.6758405141 -0.6274148031 0 0.3744254764 -1.9972872522 0.3367320148 0 -0.66500155 -1.9034250843 0.2573669926 0 0.6675337845 -1.7397718592 1.2680119006 0 -0.4295515028 1.0010314342 -1.1825675529 0 0.5530247547 1.8246423989 2.1662136031 0 -2.3976902276 -1.3239851892 -3.4058654603 0 1.025870499 -1.2166583899 2.7115333688 0 0.6936508547 -0.3025468285 2.8681510554 0 -2.1031843434 -1.676900002 0.1565833729 0 -2.2899555633 -0.8190036392 0.6196837201 0 1.9561608872 -1.229471937 2.9564797887 0 -2.3444019445 -1.536013968 -0.7745363026 0 0.0074401379 1.3033295302 2.8246843652 0 -0.0590043345 1.8351735334 3.6240401321 0 -1.2543608396 1.485947543 -1.3629274642 0 -1.7289412412 0.9119812073 -1.9858213266 0 -1.9629486909 -0.9829891973 -2.6180847887 0 -1.0499695817 -1.3248530113 -2.6286696824 0 -0.201933384 3.9256998005 -0.6994903218 0 0.0300772202 4.5726994227 -1.3712356812 0 -0.7193495205 3.2260288655 -1.1424624007 0 -2.3062931057 0.7819966833 1.2131827142 0 -2.0531122212 1.2665689382 0.4084833744 0 -1.6095943116 0.9808476232 1.8642077764 0 1.4437623531 2.4439895564 0.9441962539 0 0.9522285407 3.0768169474 0.3786151292 0 1.6638077838 1.7016274081 0.3640076718