Gaussian 16 GINC-CIBELES2-007 LAMSABHI Optimization 8h2O-BF3/ CONF9 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.433,-1.7147,.0936;-.5066,-1.4648,-.939;.0866,-2.869,.7415;1.7126,-1.7766,-.4652;.4228,-.5731,1.0688;1.1389,.1799,1.0017;-.4952,-.1584,1.3051;.1902,3.6455,1.9313;-1.0699,1.9606,-1.1817;-1.818,.4648,1.5248;-1.9183,1.1621,.8517;2.0437,1.3205,.891;1.553,2.1742,.9682;-2.4413,-.2548,1.2947;2.4371,1.3037,.0072;.5139,3.5168,1.0376;-.2652,3.2653,.5047;-1.5391,2.4416,-.4436;-2.2222,2.9751,-.8547;-.3258,1.0637,-2.307;.6442,1.0845,-2.2775;-.5393,.1485,-2.0873;2.4534,.5404,-1.8416;3.1764,.5039,-2.4704;2.3247,-.363,-1.5124;-3.0716,-1.8399,.708;-2.7224,-2.5029,1.3099;-2.5519,-1.9626,-.093; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084016/Gau-17102.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084016/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF9/op #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 8h2O-BF3/ CONF9 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 (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 1 1 1 1 4 5 5 6 7 8 9 9 10 10 11 12 12 13 14 15 16 17 18 20 20 21 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 20 11 14 18 13 15 16 26 23 17 18 19 21 22 23 24 25 27 28 1.4184 1.3683 1.3976 1.5014 1.8627 1.0412 1.0347 1.4601 1.4786 0.9592 0.9981 1.62 0.9743 0.9794 1.8598 0.9877 0.9676 1.6991 1.8039 2.0002 0.9768 1.7889 0.9594 0.9707 0.9651 1.9389 0.9589 0.9702 0.9612 0.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 10 12 8 8 13 9 9 9 11 11 17 9 9 21 20 15 15 15 21 21 24 4 14 14 27 1 1 1 1 1 1 4 5 5 5 10 10 10 11 12 12 12 14 15 16 16 16 18 18 18 18 18 18 20 20 20 21 23 23 23 23 23 23 25 26 26 26 3 4 5 4 5 5 25 6 7 7 11 14 14 18 13 15 15 26 23 13 17 17 11 17 19 17 19 19 21 22 22 23 21 24 25 24 25 25 23 27 28 28 108.9995 108.8547 109.5389 112.5668 109.4024 107.4364 119.4763 120.2203 117.3273 109.5753 106.9282 102.9856 107.3408 162.271 111.1841 107.9211 106.7647 160.8036 148.6731 110.5124 105.8791 105.1914 106.2209 106.2094 106.6085 95.3224 122.4014 118.5675 115.2201 105.3837 103.5549 158.9578 95.3449 128.8118 92.3279 124.5304 102.346 106.6845 160.2384 105.9888 101.1819 103.7043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 18 12 16 5 5 18 12 16 6 7 9 13 17 6 7 9 13 17 12 10 20 16 18 12 10 20 16 18 9 8 3 7 4 9 8 3 7 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.5443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6358 175.2404 172.5028 167.5686 177.3929 175.079 178.8317 183.2305 177.4978 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 6 6 15 15 8 8 8 13 13 13 11 11 17 17 19 19 7 14 7 11 10 10 10 6 13 10 10 12 12 12 9 22 20 20 20 15 21 24 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 10 10 10 10 11 11 11 12 12 14 14 15 15 15 20 20 21 21 21 23 23 23 26 4 4 4 5 5 5 5 5 5 25 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 11 11 14 14 18 18 18 15 15 26 26 23 23 23 21 21 23 23 23 25 25 25 27 25 25 25 6 7 6 7 6 7 23 11 14 11 14 13 15 13 15 8 17 8 17 9 11 19 9 11 19 21 22 21 22 21 22 18 18 26 26 9 17 19 23 23 27 28 21 24 25 23 23 15 24 25 4 4 4 28 53.9974 174.959 -64.5371 -97.9728 39.5415 142.6048 -79.8809 20.1196 157.6338 32.8732 -88.7613 23.4778 50.7715 163.0107 132.14 16.239 -6.3906 -122.2916 72.1699 -40.3115 -172.5492 74.9694 -155.211 -47.8171 84.2293 -40.9624 66.4315 -161.522 -96.4697 16.0117 3.3519 115.8333 132.2954 -115.2232 -20.2972 -130.2413 -6.6107 106.036 59.4673 -49.1402 -178.039 10.8934 -108.7152 65.3898 -42.5402 60.0414 -156.262 -42.5929 95.313 -19.2182 -80.5211 133.5345 13.0472 36.6764 -59.3123 168.5151 -106.1118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 953.4400063332 28 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= 360 RedAO= T EigKep= 1.68D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 23 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00204 0.00270 0.00440 0.00517 0.00716 0.00846 0.00903 0.01137 0.01334 0.01434 0.01622 0.01728 0.02131 0.02435 0.02691 0.02884 0.03134 0.03341 0.03772 0.03871 0.04250 0.04548 0.04998 0.05173 0.05363 0.05589 0.05615 0.05861 0.05952 0.06147 0.06333 0.06725 0.07227 0.07296 0.08307 0.08457 0.08718 0.09082 0.09738 0.10164 0.10369 0.10831 0.11834 0.12199 0.12453 0.12687 0.13513 0.14023 0.14255 0.15691 0.16650 0.17176 0.18482 0.19382 0.20653 0.24253 0.30182 0.36778 0.38121 0.40348 0.44631 0.46719 0.48011 0.49299 0.50036 0.51000 0.51250 0.51614 0.52575 0.53339 0.54516 0.54964 0.55386 0.55629 0.55692 0.58334 0.77575 -1.40780292e-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 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 D50 D51 D52 D53 D54 D55 D56 D57 2.72390 2.58702 2.65536 2.83861 3.42104 1.94834 1.94459 2.84128 2.86513 1.81715 1.88491 3.12873 1.84477 1.85297 3.52319 1.85943 1.83587 3.29782 3.42566 3.64765 1.84992 3.41587 1.81858 1.83769 1.83465 3.67582 1.81814 1.84280 1.81888 1.83296 1.90116 1.89599 1.88650 1.98296 1.92308 1.87170 2.19573 2.04586 2.01480 1.91447 1.91078 1.82446 1.86590 2.83494 1.95149 1.91447 1.87355 2.77968 2.62155 2.09315 1.86516 1.88491 1.79448 1.83558 1.86291 1.67967 2.13849 2.11167 2.10382 1.88122 1.81364 2.73599 1.57066 2.25595 1.65761 2.20431 1.80058 1.86974 2.71178 2.09149 1.73740 1.84219 3.08229 3.15001 3.00340 2.98245 2.87037 3.11228 3.06535 3.13737 3.21372 3.19243 0.88812 3.00696 -1.14687 -1.68037 0.61693 2.52720 -1.45869 0.36086 2.65815 0.52524 -1.62607 0.35317 0.70069 2.67993 2.34298 0.27960 0.02348 -2.03990 1.41472 -0.68530 -2.81914 1.36403 -2.90460 -1.08993 1.29187 -0.67011 1.14455 -2.75683 -1.79620 0.24120 -0.07341 1.96399 2.23239 -2.01341 -0.11548 -2.08227 -0.31312 1.71201 0.84011 -1.02999 2.92914 0.04280 -2.08099 1.76931 -0.22373 1.18085 -2.66142 -0.62059 1.73726 -0.37051 -1.35666 2.45296 0.30326 0.65761 -0.93341 2.99194 -1.93693 0.00003 0.00000 -0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00004 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00008 0.00007 -0.00003 -0.00025 -0.00011 -0.00005 0.00041 0.00026 -0.00000 -0.00004 0.00041 0.00001 -0.00003 -0.00006 -0.00004 -0.00000 0.00042 0.00032 -0.00008 -0.00004 0.00059 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00021 -0.00008 -0.00023 0.00001 0.00010 0.00011 0.00001 0.00006 -0.00004 0.00001 -0.00006 0.00013 0.00001 0.00022 0.00007 -0.00003 -0.00005 -0.00024 -0.00011 0.00001 0.00005 0.00026 -0.00001 -0.00007 0.00004 -0.00011 0.00003 -0.00019 0.00021 0.00000 0.00001 0.00002 -0.00020 0.00040 -0.00028 0.00002 0.00017 -0.00010 -0.00005 -0.00006 0.00004 0.00004 0.00004 -0.00029 -0.00001 0.00011 -0.00006 -0.00004 -0.00008 0.00003 -0.00029 0.00002 -0.00030 0.00007 -0.00025 0.00028 0.00002 0.00013 -0.00030 -0.00018 -0.00003 0.00002 0.00030 0.00035 0.00024 0.00003 0.00019 -0.00002 -0.00032 -0.00039 -0.00007 0.00003 -0.00005 0.00027 -0.00010 -0.00009 -0.00014 -0.00014 0.00001 0.00001 0.00001 -0.00017 -0.00004 0.00012 -0.00014 0.00011 -0.00030 -0.00039 -0.00031 0.00032 0.00032 0.00036 0.00021 0.00034 -0.00007 -0.00000 0.00009 0.00035 0.00031 -0.00030 -0.00038 -0.00040 0.00014 0.00004 -0.00001 -0.00008 -0.00003 0.00024 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0.00020 0.00039 0.00041 -0.00050 -0.00041 -0.00025 -0.00021 -0.00021 -0.00012 0.00010 0.00004 0.00021 0.00022 -0.00036 -0.00054 -0.00058 0.00014 0.00000 0.00007 -0.00001 -0.00006 -0.00001 -0.00015 -0.00007 0.00062 0.00032 -0.00001 -0.00007 0.00054 0.00001 -0.00003 -0.00033 -0.00005 -0.00000 0.00041 0.00025 -0.00019 -0.00008 0.00088 0.00000 0.00000 -0.00001 -0.00016 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 -0.00003 -0.00004 0.00007 0.00019 -0.00003 -0.00019 -0.00006 0.00010 0.00013 0.00003 0.00016 -0.00004 -0.00006 -0.00002 0.00020 0.00012 0.00011 0.00003 -0.00005 -0.00003 -0.00020 -0.00011 -0.00003 -0.00005 0.00035 -0.00002 -0.00026 0.00009 -0.00016 0.00018 -0.00045 0.00035 0.00006 -0.00005 0.00002 -0.00031 0.00038 -0.00038 0.00001 -0.00000 0.00000 0.00001 0.00003 -0.00000 0.00006 -0.00005 -0.00022 -0.00011 0.00018 -0.00006 -0.00006 -0.00007 -0.00002 -0.00037 -0.00002 -0.00036 0.00000 -0.00034 0.00060 0.00020 0.00034 -0.00010 0.00003 -0.00025 -0.00016 0.00015 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0.88805 3.00691 -1.14694 -1.68039 0.61656 2.52719 -1.45905 0.36086 2.65781 0.52584 -1.62587 0.35351 0.70059 2.67996 2.34273 0.27944 0.02363 -2.03967 1.41486 -0.68524 -2.81906 1.36402 -2.90479 -1.09018 1.29184 -0.67015 1.14447 -2.75670 -1.79618 0.24114 -0.07345 1.96386 2.23259 -2.01328 -0.11568 -2.08270 -0.31311 1.71221 0.84020 -1.02968 2.92904 0.04280 -2.08089 1.76912 -0.22383 1.18096 -2.66142 -0.62046 1.73707 -0.37042 -1.35653 2.45352 0.30379 0.65695 -0.93433 2.99096 -1.93665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.001292 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.961500e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 5 5 6 7 8 9 9 10 10 11 12 12 13 14 15 16 17 18 20 20 21 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 20 11 14 18 13 15 16 26 23 17 18 19 21 22 23 24 25 27 28 1.4414 1.369 1.4052 1.5021 1.8103 1.031 1.029 1.5035 1.5162 0.9616 0.9975 1.6557 0.9762 0.9806 1.8644 0.984 0.9715 1.7451 1.8128 1.9303 0.9789 1.8076 0.9624 0.9725 0.9709 1.9452 0.9621 0.9752 0.9625 0.97 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 10 12 8 8 13 9 9 9 11 11 17 9 9 21 20 15 15 15 21 21 24 4 14 14 27 1 1 1 1 1 1 4 5 5 5 10 10 10 11 12 12 12 14 15 16 16 16 18 18 18 18 18 18 20 20 20 21 23 23 23 23 23 23 25 26 26 26 3 4 5 4 5 5 25 6 7 7 11 14 14 18 13 15 15 26 23 13 17 17 11 17 19 17 19 19 21 22 22 23 21 24 25 24 25 25 23 27 28 28 108.9283 108.632 108.0883 113.6153 110.1841 107.2403 125.8061 117.2192 115.4394 109.6908 109.4794 104.5336 106.9082 162.4301 111.8121 109.6913 107.3465 159.2637 150.2038 119.9286 106.8657 107.9972 102.8164 105.1711 106.7368 96.2378 122.5262 120.9901 120.5402 107.7859 103.9137 156.7609 89.9923 129.2562 94.974 126.2977 103.1654 107.1284 155.3733 119.8335 99.5458 105.5498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 18 12 16 5 5 18 12 6 7 9 13 17 6 7 9 13 12 10 20 16 18 12 10 20 16 9 8 3 7 4 9 8 3 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.6024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.4823 172.0822 170.8818 164.4599 178.3207 175.6316 179.758 184.1328 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 6 6 15 15 8 8 8 13 13 13 11 11 17 17 19 19 7 14 7 11 10 10 10 6 13 10 10 12 12 12 9 22 20 20 20 15 21 24 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 10 10 10 10 11 11 11 12 12 14 14 15 15 15 20 20 21 21 21 23 23 23 4 4 4 5 5 5 5 5 5 25 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 11 11 14 14 18 18 18 15 15 26 26 23 23 23 21 21 23 23 23 25 25 25 25 25 25 6 7 6 7 6 7 23 11 14 11 14 13 15 13 15 8 17 8 17 9 11 19 9 11 19 21 22 21 22 21 22 18 18 26 26 9 17 19 23 23 27 28 21 24 25 23 23 15 24 25 4 4 4 50.8853 172.2862 -65.7107 -96.2779 35.3472 144.7982 -83.5768 20.6758 152.3009 30.0942 -93.167 20.235 40.1467 153.5487 134.243 16.02 1.3455 -116.8775 81.0573 -39.2648 -161.5246 78.1533 -166.4211 -62.4483 74.0189 -38.3946 65.5782 -157.9546 -102.9144 13.8196 -4.2059 112.5281 127.9063 -115.3597 -6.6163 -119.3055 -17.9405 98.0907 48.1347 -59.014 167.8276 2.452 -119.2318 101.3738 -12.819 67.658 -152.488 -35.5574 99.5377 -21.2288 -77.731 140.544 17.3758 37.678 -53.4805 171.4256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0304461058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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6.001675 6.142091 1.812780 6.294661 6.471520 5.807303 4.583231 4.987333 4.631799 5.311447 3.867666 6.382320 7.240403 5.913386 0.000000 3.827718 3.363799 3.370435 5.172694 4.163519 5.133787 3.656718 7.462105 5.405875 3.350730 3.959034 6.557444 6.770803 2.438979 6.898180 7.195283 6.591227 5.476122 5.907891 5.495065 6.111942 4.680394 7.012806 7.856021 6.448415 0.962509 0.000000 2.775843 1.929937 2.789686 4.022987 3.333131 4.199147 2.957454 6.758875 4.230436 2.956993 3.336874 5.537434 5.789483 2.193212 5.718724 6.321472 5.703954 4.522941 5.010323 4.050530 4.647986 3.187557 5.609103 6.428450 5.088056 0.969961 1.538764 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5766,-.8732,-.3577;1.5454,-.1915,.912;2.8277,-.7469,-.899;1.1803,-2.2069,-.1611;.5564,-.2334,-1.2557;-.3701,-.6823,-1.3118;.4428,.783,-1.142;-3.6751,1.42,-1.7871;-1.6169,1.2772,1.4224;.2681,2.263,-.8631;-.4618,2.3905,-.2275;-1.7598,-1.2547,-1.3536;-2.4464,-.5525,-1.2928;1.0942,2.5263,-.4052;-1.8901,-1.8533,-.5996;-3.4497,.8535,-1.0435;-3.0142,1.4213,-.3756;-1.9124,2.074,.9002;-2.2232,2.7239,1.5382;-.9524,-.058,2.1414;-1.2635,-.9499,1.9104;-.0076,-.0753,1.9189;-1.2336,-2.6778,1.0175;-1.4694,-3.5249,1.4081;-.3121,-2.7514,.7069;2.6456,2.3657,.5187;3.4871,2.418,.0543;2.5655,1.4436,.8086; 0.6236532 0.4964537 0.3790648 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.53D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -1.35962092e+00 4.21391158e-01 8.31689095e-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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001459869 0.000115175 0.003110916 -0.007371852 0.005462199 -0.004736002 -0.003319050 -0.005786622 0.004517146 0.006955340 0.003591664 -0.003323182 0.000197263 0.002473740 0.001629964 -0.002523079 -0.003587542 -0.000481615 0.003171413 -0.001849640 -0.001601965 -0.001266866 0.001850114 0.003174143 -0.000198164 -0.000019421 -0.001735182 -0.000359976 0.000955420 0.001763967 -0.000941434 0.001926297 -0.001284739 0.001427428 0.000279831 0.000984591 0.000854880 0.000599271 -0.000353490 -0.002270834 -0.000458249 -0.000432568 0.001609713 0.000465656 -0.003094221 0.002874657 -0.000454044 -0.000565602 -0.002941847 -0.000335602 -0.000998028 0.000791773 -0.000451386 0.003328160 -0.002391130 0.001808123 -0.001313901 -0.000652687 0.002264841 -0.000120623 0.003491552 -0.000016365 -0.000716529 -0.000709198 -0.005609826 0.001296566 -0.003104811 0.003614212 0.002514458 0.002655811 0.000113973 -0.002303994 -0.000131957 -0.005645980 0.001499402 -0.001248339 0.003052307 0.001622768 0.000481377 -0.003472138 0.002057438 0.003460150 -0.000886005 -0.004437878 0.007371852 0.002632000 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.514953307861 -936.514954242851 -0.000000934990 -936.514954236238 0.000000006613 -936.514954258976 -0.000000022738 -936.514954259198 -0.000000000222 -936.514954259223 -0.000000000025 -936.514954259 6 9.336486847906e+02 -4.130053655942e+03 1.305338060168e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT15330.400S Fri May 5 10:21:46 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.995547 -0.462156 -0.342720 -0.398717 -0.924799 0.539605 0.517211 0.259151 0.407387 -0.731106 0.376000 -0.687107 0.427783 0.402345 0.322197 -0.633051 0.376478 -0.755860 0.305906 -0.564498 0.346049 0.265790 -0.663752 0.321114 0.291008 -0.524016 0.260800 0.273413 -0.00000 -24.66374 -24.66092 -24.64189 -19.16861 -19.16820 -19.15716 -19.14491 -19.14431 -19.14015 -19.13783 -19.13739 -6.87628 -1.21457 -1.17484 -1.16444 -1.07073 -1.05787 -1.05013 -1.03835 -1.03556 -1.02698 -1.02193 -1.01900 -0.60306 -0.59323 -0.58559 -0.57462 -0.56244 -0.55919 -0.55455 -0.55209 -0.54990 -0.53350 -0.51370 -0.50847 -0.45934 -0.45125 -0.44787 -0.43545 -0.43138 -0.42149 -0.41621 -0.40989 -0.40223 -0.39916 -0.39156 -0.38650 -0.37986 -0.37212 -0.36149 -0.35526 -0.34314 -0.34279 -0.33870 -0.33362 -0.33258 -0.02018 0.00062 0.00971 0.03022 0.04844 0.05076 0.06359 0.07110 0.08786 0.09798 0.09815 0.10604 0.11820 0.12331 0.13036 0.13274 0.14005 0.14205 0.15473 0.15749 0.16497 0.17095 0.17645 0.17766 0.18205 0.19470 0.20261 0.20420 0.20701 0.21126 0.22319 0.22790 0.22996 0.23759 0.24191 0.24242 0.24297 0.25246 0.25857 0.26241 0.26476 0.27509 0.27929 0.28511 0.28900 0.29846 0.30189 0.30883 0.31377 0.31817 0.32743 0.33511 0.34714 0.35739 0.36525 0.37943 0.38350 0.39013 0.39610 0.41525 0.42059 0.44274 0.45180 0.46407 0.46923 0.48737 0.48959 0.50111 0.50741 0.51829 0.53290 0.53409 0.54114 0.55444 0.56539 0.58184 0.58580 0.58987 0.59136 0.59773 0.60689 0.62202 0.63595 0.64803 0.66568 0.67746 0.69126 0.78536 0.90459 0.92166 0.93843 0.94257 0.95692 0.96322 0.96513 0.97700 0.98736 1.00034 1.01645 1.02307 1.02934 1.03848 1.04644 1.05034 1.05835 1.06514 1.07025 1.07575 1.08640 1.09851 1.11541 1.11888 1.16078 1.18713 1.22409 1.24428 1.25012 1.26123 1.27546 1.28360 1.29116 1.29509 1.31145 1.31700 1.33063 1.33292 1.34115 1.35340 1.36148 1.37370 1.37474 1.39738 1.40650 1.40819 1.41508 1.42880 1.43252 1.45056 1.45223 1.46300 1.48399 1.48733 1.49986 1.50923 1.52358 1.54236 1.54956 1.56575 1.57782 1.60554 1.60966 1.61894 1.64179 1.65155 1.68158 1.69621 1.70059 1.71288 1.74673 1.74742 1.78050 1.80153 1.81530 1.84144 1.88402 1.95767 1.99135 1.99991 2.00008 2.00465 2.02516 2.08066 2.11131 2.14058 2.19030 2.21489 2.22371 2.24670 2.26116 2.27354 2.29318 2.30237 2.30637 2.33633 2.36170 2.37297 2.41140 2.43298 2.46597 2.49090 2.49682 2.52750 2.56639 2.63626 2.64711 2.66114 2.68533 2.70364 2.72928 2.74516 2.78681 2.80740 2.87416 2.87859 3.04581 3.05689 3.08558 3.09536 3.10780 3.11593 3.12372 3.13422 3.14469 3.15938 3.16432 3.18079 3.19582 3.22958 3.23815 3.27317 3.27969 3.28891 3.29922 3.30164 3.30723 3.32258 3.34741 3.46911 3.64372 3.66379 3.68219 3.69006 3.69242 3.71436 3.73379 3.77305 3.78536 3.80277 3.81199 3.81504 3.83285 3.84478 3.86872 3.87170 3.87545 3.89462 3.89993 3.90540 3.91425 3.92243 3.93540 3.95044 3.97792 4.07844 4.23353 4.25414 4.37225 4.63545 4.65749 4.95724 4.96950 4.97728 4.98861 5.00855 5.01739 5.06845 5.09205 5.34340 5.35805 5.36711 5.37818 5.38612 5.43039 5.46086 5.55668 5.61375 5.62021 5.63176 5.63544 5.66489 5.68447 5.70096 5.79661 6.32757 6.33228 6.36376 6.40409 6.43227 6.46559 6.56230 6.61278 6.66137 14.55160 49.85772 49.86101 49.87787 49.88195 49.89634 49.91711 49.93764 49.96370 66.82665 66.84233 66.85477 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.961058 -0.456901 -0.294863 -0.408857 -0.895070 0.538662 0.523960 0.269614 0.389276 -0.704937 0.367427 -0.686162 0.413208 0.384262 0.329781 -0.648821 0.371427 -0.725438 0.303175 -0.565012 0.342327 0.261063 -0.671383 0.323271 0.292149 -0.569948 0.269363 0.287366 -0.00000 -1.26623670e+00 4.32661836e-01 8.01882180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2185 1.0997 2.0382 3.9651 -72.0634 -61.7129 -78.1070 1.7690 0.0955 -6.6454 -1.4357 8.9149 -7.4792 1.7690 0.0955 -6.6454 19.4941 -38.5307 -3.1251 -39.7910 44.0874 -0.9012 -15.5425 2.9128 32.5759 1.3863 -1635.5809 -1075.0153 -643.8418 38.9821 33.1683 4.4136 -64.5890 21.7870 -17.5585 -381.8491 -342.8109 -278.7496 -63.0928 -68.8525 -45.6114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5149543 6.85E-9 1.937E-5 2.6372753,-1.2184148,-1.4188605,-0.3774913,-7.4534545,1.7937016 C01 [X(B1F3H16O8)] -0.2927058 1.3535663 -0.7181562 0.000068770 0.000029513 0.000039105 -0.000017126 0.000012044 -0.000031037 -0.000001855 -0.000002481 0.000000311 -0.000039637 -0.000014231 0.000028079 -0.000000810 -0.000022743 -0.000030120 -0.000035002 -0.000037616 0.000013885 0.000018995 0.000002497 0.000003723 0.000001619 -0.000002331 -0.000007793 -0.000017521 0.000000492 0.000019667 -0.000004052 -0.000001906 0.000000288 0.000005186 -0.000001717 -0.000024938 0.000017531 0.000046472 -0.000009534 -0.000007952 -0.000003016 0.000002202 -0.000010292 0.000011444 -0.000015739 0.000009202 -0.000019029 0.000009253 -0.000017061 -0.000008766 0.000006422 0.000037350 0.000004972 0.000025148 -0.000005822 0.000008141 -0.000009681 0.000001764 -0.000009756 -0.000003090 0.000027589 -0.000017985 0.000003586 0.000005196 0.000005637 -0.000019509 -0.000009844 0.000011987 0.000002197 -0.000009611 -0.000008578 0.000034399 0.000011682 0.000006335 0.000022488 -0.000009403 0.000007207 -0.000057292 -0.000001925 -0.000012273 0.000005687 -0.000003997 0.000005686 -0.000012805 -0.000012976 0.000010004 0.000005098 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4788,-1.7239,.1797;-.5331,-1.4714,-.8153;.1865,-2.8966,.8227;1.7358,-1.7245,-.4484;.469,-.5816,1.1551;1.1525,.175,1.0021;-.4564,-.1779,1.3537;.3217,3.9347,1.8639;-1.1425,1.9898,-1.074;-1.8373,.4214,1.5348;-1.9506,1.1702,.9188;2.0728,1.3399,.7637;1.609,2.2007,.8737;-2.4521,-.2842,1.2422;2.4124,1.3079,-.1459;.5362,3.5713,.9998;-.3121,3.3317,.574;-1.6162,2.4913,-.3536;-2.3208,2.9893,-.7799;-.3462,.9841,-2.1208;.6223,1.0203,-2.2005;-.5239,.0698,-1.8467;2.4631,.4756,-1.8867;3.1727,.4656,-2.5364;2.3708,-.4343,-1.5481;-3.0332,-1.7966,.4291;-3.1683,-2.5968,.9466;-2.2671,-1.9794,-.1371; Gaussian 16 GINC-CIBELES2-007 LAMSABHI Optimization 8h2O-BF3/ CONF9 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4788,-1.7239,.1797;-.5331,-1.4714,-.8153;.1865,-2.8966,.8227;1.7358,-1.7245,-.4484;.469,-.5816,1.1551;1.1525,.175,1.0021;-.4564,-.1779,1.3537;.3217,3.9348,1.8639;-1.1425,1.9898,-1.074;-1.8373,.4214,1.5348;-1.9506,1.1702,.9188;2.0728,1.3399,.7637;1.609,2.2007,.8737;-2.4521,-.2842,1.2422;2.4124,1.3079,-.1459;.5362,3.5713,.9998;-.3121,3.3317,.574;-1.6162,2.4913,-.3536;-2.3208,2.9893,-.7799;-.3462,.9841,-2.1208;.6223,1.0203,-2.2005;-.5239,.0698,-1.8467;2.4631,.4756,-1.8867;3.1727,.4656,-2.5364;2.3708,-.4343,-1.5481;-3.0332,-1.7966,.4291;-3.1683,-2.5968,.9466;-2.2671,-1.9794,-.1371; Optimization 8h2O-BF3/ CONF9 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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/8H2O/8h2O-BF3/gas/CONF9/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 1 1 1 1 4 5 5 6 7 8 9 9 10 10 11 12 12 13 14 15 16 17 18 20 20 21 23 23 26 26 2 3 4 5 25 6 7 12 10 16 18 20 11 14 18 13 15 16 26 23 17 18 19 21 22 23 24 25 27 28 1.4414 1.369 1.4052 1.5021 1.8103 1.031 1.029 1.5035 1.5162 0.9616 0.9975 1.6557 0.9762 0.9806 1.8644 0.984 0.9715 1.7451 1.8128 1.9303 0.9789 1.8076 0.9624 0.9725 0.9709 1.9452 0.9621 0.9752 0.9625 0.97 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 10 12 8 8 13 9 9 9 11 11 17 9 9 21 20 15 15 15 21 21 24 4 14 14 27 1 1 1 1 1 1 4 5 5 5 10 10 10 11 12 12 12 14 15 16 16 16 18 18 18 18 18 18 20 20 20 21 23 23 23 23 23 23 25 26 26 26 3 4 5 4 5 5 25 6 7 7 11 14 14 18 13 15 15 26 23 13 17 17 11 17 19 17 19 19 21 22 22 23 21 24 25 24 25 25 23 27 28 28 108.9283 108.632 108.0883 113.6153 110.1841 107.2403 125.8061 117.2192 115.4394 109.6908 109.4794 104.5336 106.9082 162.4301 111.8121 109.6913 107.3465 159.2637 150.2038 119.9286 106.8657 107.9972 102.8164 105.1711 106.7368 96.2378 122.5262 120.9901 120.5402 107.7859 103.9137 156.7609 89.9923 129.2562 94.974 126.2977 103.1654 107.1284 155.3733 119.8335 99.5458 105.5498 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 18 12 16 5 5 18 12 16 6 7 9 13 17 6 7 9 13 17 12 10 20 16 18 12 10 20 16 18 9 8 3 7 4 9 8 3 7 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.6024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4823 172.0822 170.8818 164.4599 178.3207 175.6316 179.758 184.1328 182.913 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 6 6 15 15 8 8 8 13 13 13 11 11 17 17 19 19 7 14 7 11 10 10 10 6 13 10 10 12 12 12 9 22 20 20 20 15 21 24 14 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 10 10 10 10 11 11 11 12 12 14 14 15 15 15 20 20 21 21 21 23 23 23 26 4 4 4 5 5 5 5 5 5 25 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 11 11 14 14 18 18 18 15 15 26 26 23 23 23 21 21 23 23 23 25 25 25 27 25 25 25 6 7 6 7 6 7 23 11 14 11 14 13 15 13 15 8 17 8 17 9 11 19 9 11 19 21 22 21 22 21 22 18 18 26 26 9 17 19 23 23 27 28 21 24 25 23 23 15 24 25 4 4 4 28 50.8853 172.2862 -65.7107 -96.2779 35.3472 144.7982 -83.5768 20.6758 152.3009 30.0942 -93.167 20.235 40.1467 153.5487 134.243 16.02 1.3455 -116.8775 81.0573 -39.2648 -161.5246 78.1533 -166.4211 -62.4483 74.0189 -38.3946 65.5782 -157.9546 -102.9144 13.8196 -4.2059 112.5281 127.9063 -115.3597 -6.6163 -119.3055 -17.9405 98.0907 48.1347 -59.014 167.8276 2.452 -119.2318 101.3738 -12.819 67.658 -152.488 -35.5574 99.5377 -21.2288 -77.731 140.544 17.3758 37.678 -53.4805 171.4256 -110.9781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00042 0.00049 0.00067 0.00075 0.00093 0.00220 0.00268 0.00358 0.00381 0.00435 0.00510 0.00532 0.00554 0.00598 0.00670 0.00764 0.00801 0.00921 0.00981 0.01010 0.01091 0.01204 0.01301 0.01401 0.01416 0.01478 0.01551 0.01705 0.01720 0.01973 0.02011 0.02151 0.02264 0.02451 0.02544 0.02653 0.02853 0.02929 0.03256 0.03567 0.03990 0.04881 0.05097 0.05266 0.05838 0.06224 0.06631 0.07305 0.07924 0.08452 0.09094 0.10142 0.10691 0.12939 0.14643 0.18923 0.23163 0.26306 0.27691 0.30236 0.31264 0.39261 0.40602 0.43676 0.45357 0.46375 0.47133 0.47832 0.48793 0.49165 0.49937 0.50513 0.53892 0.53916 0.54056 0.54149 0.55398 Angle between quadratic step and forces= 74.73 degrees. 1 2 3 0.00125185 0.00000395 0.00000000 0.00000724 0.00000142 0.00000142 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 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 D50 D51 D52 D53 D54 D55 D56 D57 2.72390 2.58702 2.65536 2.83861 3.42104 1.94834 1.94459 2.84128 2.86513 1.81715 1.88491 3.12873 1.84477 1.85297 3.52319 1.85943 1.83587 3.29782 3.42566 3.64765 1.84992 3.41587 1.81858 1.83769 1.83465 3.67582 1.81814 1.84280 1.81888 1.83296 1.90116 1.89599 1.88650 1.98296 1.92308 1.87170 2.19573 2.04586 2.01480 1.91447 1.91078 1.82446 1.86590 2.83494 1.95149 1.91447 1.87355 2.77968 2.62155 2.09315 1.86516 1.88491 1.79448 1.83558 1.86291 1.67967 2.13849 2.11167 2.10382 1.88122 1.81364 2.73599 1.57066 2.25595 1.65761 2.20431 1.80058 1.86974 2.71178 2.09149 1.73740 1.84219 3.08229 3.15001 3.00340 2.98245 2.87037 3.11228 3.06535 3.13737 3.21372 3.19243 0.88812 3.00696 -1.14687 -1.68037 0.61693 2.52720 -1.45869 0.36086 2.65815 0.52524 -1.62607 0.35317 0.70069 2.67993 2.34298 0.27960 0.02348 -2.03990 1.41472 -0.68530 -2.81914 1.36403 -2.90460 -1.08993 1.29187 -0.67011 1.14455 -2.75683 -1.79620 0.24120 -0.07341 1.96399 2.23239 -2.01341 -0.11548 -2.08227 -0.31312 1.71201 0.84011 -1.02999 2.92914 0.04280 -2.08099 1.76931 -0.22373 1.18085 -2.66142 -0.62059 1.73726 -0.37051 -1.35666 2.45296 0.30326 0.65761 -0.93341 2.99194 -1.93693 0.00003 0.00000 -0.00004 -0.00004 0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00004 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00005 -0.00027 -0.00013 0.00239 -0.00022 0.00000 0.00090 0.00003 -0.00002 -0.00011 0.00057 0.00006 -0.00002 -0.00156 -0.00005 0.00003 0.00015 0.00026 -0.00127 -0.00015 0.00150 -0.00001 -0.00006 0.00000 0.00085 0.00000 -0.00010 -0.00001 -0.00003 -0.00007 -0.00004 -0.00012 0.00004 -0.00005 0.00023 0.00014 -0.00012 -0.00016 -0.00031 0.00016 0.00024 0.00004 0.00121 -0.00017 -0.00107 0.00013 -0.00030 0.00209 0.00017 -0.00002 0.00049 -0.00034 -0.00002 0.00000 -0.00063 -0.00052 0.00134 0.00045 -0.00041 0.00027 -0.00143 0.00108 -0.00383 0.00157 0.00191 -0.00036 -0.00004 -0.00232 0.00020 -0.00057 -0.00006 -0.00051 0.00005 -0.00023 0.00005 -0.00026 0.00026 -0.00022 0.00013 -0.00083 0.00021 -0.00164 -0.00172 -0.00160 -0.00014 -0.00093 0.00005 -0.00075 -0.00013 -0.00092 0.00706 0.00154 0.00173 0.00083 0.00103 -0.00126 -0.00050 -0.00031 0.00044 0.00021 -0.00029 -0.00090 -0.00141 -0.00046 -0.00096 -0.00124 0.00008 -0.00042 -0.00070 -0.00071 -0.00046 -0.00153 -0.00129 0.00014 0.00039 -0.00286 -0.00323 0.00123 0.00154 0.00272 0.00298 0.00211 0.00138 0.00214 -0.00338 -0.00300 -0.00082 -0.00009 -0.00059 -0.00218 -0.00214 0.00377 0.00666 0.00564 -0.00638 -0.00782 -0.00990 0.00066 0.00025 0.00005 -0.00027 -0.00013 0.00239 -0.00022 0.00000 0.00090 0.00003 -0.00002 -0.00011 0.00057 0.00006 -0.00002 -0.00156 -0.00005 0.00003 0.00015 0.00026 -0.00127 -0.00015 0.00150 -0.00001 -0.00006 0.00000 0.00085 0.00000 -0.00010 -0.00001 -0.00003 -0.00007 -0.00004 -0.00012 0.00004 -0.00005 0.00023 0.00014 -0.00012 -0.00016 -0.00031 0.00016 0.00024 0.00005 0.00121 -0.00017 -0.00107 0.00012 -0.00030 0.00209 0.00017 -0.00002 0.00049 -0.00034 -0.00002 0.00000 -0.00063 -0.00052 0.00134 0.00046 -0.00041 0.00027 -0.00143 0.00108 -0.00383 0.00158 0.00191 -0.00037 -0.00003 -0.00232 0.00020 -0.00057 -0.00006 -0.00051 0.00004 -0.00023 0.00005 -0.00026 0.00026 -0.00022 0.00013 -0.00083 0.00021 -0.00164 -0.00172 -0.00160 -0.00014 -0.00093 0.00005 -0.00075 -0.00013 -0.00092 0.00706 0.00154 0.00173 0.00083 0.00102 -0.00126 -0.00050 -0.00031 0.00044 0.00021 -0.00029 -0.00091 -0.00141 -0.00046 -0.00096 -0.00124 0.00008 -0.00042 -0.00070 -0.00071 -0.00046 -0.00153 -0.00129 0.00014 0.00039 -0.00286 -0.00324 0.00123 0.00154 0.00272 0.00298 0.00211 0.00138 0.00214 -0.00338 -0.00300 -0.00083 -0.00009 -0.00058 -0.00218 -0.00214 0.00377 0.00666 0.00564 -0.00638 -0.00782 -0.00990 0.00066 2.72415 2.58707 2.65509 2.83848 3.42342 1.94812 1.94459 2.84218 2.86515 1.81713 1.88480 3.12930 1.84484 1.85295 3.52163 1.85938 1.83590 3.29797 3.42592 3.64638 1.84977 3.41737 1.81857 1.83763 1.83465 3.67667 1.81815 1.84270 1.81887 1.83293 1.90109 1.89595 1.88638 1.98301 1.92302 1.87193 2.19587 2.04574 2.01464 1.91416 1.91093 1.82470 1.86595 2.83615 1.95132 1.91340 1.87367 2.77938 2.62364 2.09332 1.86514 1.88540 1.79414 1.83556 1.86291 1.67904 2.13797 2.11301 2.10428 1.88080 1.81390 2.73456 1.57174 2.25212 1.65918 2.20622 1.80021 1.86971 2.70946 2.09169 1.73683 1.84213 3.08178 3.15005 3.00317 2.98250 2.87010 3.11254 3.06513 3.13749 3.21289 3.19265 0.88648 3.00524 -1.14847 -1.68050 0.61600 2.52725 -1.45944 0.36073 2.65723 0.53230 -1.62454 0.35490 0.70152 2.68095 2.34173 0.27910 0.02317 -2.03945 1.41493 -0.68559 -2.82004 1.36263 -2.90505 -1.09089 1.29063 -0.67003 1.14414 -2.75753 -1.79690 0.24074 -0.07494 1.96270 2.23253 -2.01302 -0.11833 -2.08551 -0.31189 1.71355 0.84283 -1.02701 2.93125 0.04418 -2.07885 1.76593 -0.22673 1.18003 -2.66150 -0.62118 1.73508 -0.37265 -1.35289 2.45961 0.30890 0.65123 -0.94124 2.98204 -1.93628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000011 0.005160 0.001252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.777387e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.5824234590 28 28 28 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) -0.0304667354 0.000000 1.441425 0.000000 1.368990 2.287369 0.000000 1.405156 2.312223 2.321593 0.000000 1.502129 2.382984 2.355759 2.341369 0.000000 2.176267 2.975769 3.224921 2.460121 1.031015 0.000000 2.154823 2.526665 2.843747 3.231933 1.029031 1.684297 0.000000 5.906046 6.093873 6.911556 6.274789 4.573985 3.945713 4.216535 0.000000 4.241616 3.523904 5.407394 4.740352 3.765300 3.587570 3.326118 3.815450 0.000000 3.435547 3.287387 3.951200 4.615704 2.543486 3.046898 1.516159 4.136792 3.122250 0.000000 3.850149 3.463280 4.595087 4.882330 2.996488 3.259846 2.058848 3.701244 2.301283 0.976212 0.000000 3.502652 4.145763 4.637805 3.312560 2.533218 1.503540 3.008066 3.318140 3.759963 4.089855 4.029915 0.000000 4.142601 4.574421 5.292282 4.143753 3.019879 2.080442 3.186492 2.375846 3.377588 3.934429 3.705982 0.983969 0.000000 3.433868 3.053705 3.736642 4.740275 2.937481 3.641651 2.001593 5.087216 3.500068 0.980552 1.572027 4.831228 4.775190 0.000000 3.610644 4.104725 4.854981 3.121657 3.006586 2.046659 3.561828 3.912871 3.736742 4.655186 4.493115 0.971502 1.575445 5.303266 0.000000 5.358658 5.465093 6.479786 5.619768 4.156353 3.451807 3.894461 0.961595 3.101577 3.980147 3.457741 2.719615 1.745133 4.883991 3.155305 0.000000 5.132242 5.004877 6.253165 5.550109 4.032572 3.506171 3.598034 1.558589 2.281672 3.423352 2.734179 3.113036 2.249327 4.254496 3.469399 0.978934 0.000000 4.737168 4.133880 5.801909 5.386734 4.008317 3.856029 3.374044 3.279665 0.997451 2.810555 1.864392 4.022775 3.462990 3.308799 4.203937 2.762424 1.807602 0.000000 5.565240 4.805668 6.595273 6.227706 4.927256 4.812420 4.249544 3.855623 1.572859 3.490756 2.516249 4.940282 4.335752 3.849845 5.062766 3.415867 2.446405 0.962352 0.000000 3.647746 2.787227 4.899758 3.803669 3.721228 3.557216 3.665345 5.003020 1.655652 3.987924 3.442038 3.781383 3.777531 4.165640 3.408110 4.148588 3.574107 2.647158 3.117295 0.000000 3.635409 3.076041 4.967024 3.441398 3.721466 3.354465 3.902765 5.010327 2.307196 4.512278 4.046206 3.315514 3.437607 4.796346 2.740167 4.093546 3.730036 3.253547 3.815289 0.972464 0.000000 2.886013 1.854515 4.053390 3.206384 3.228158 3.307175 3.210709 5.424093 2.160030 3.644608 3.300583 3.894891 4.060781 3.658411 3.612134 4.635383 4.067445 3.047234 3.590215 0.970854 1.530454 0.000000 3.611786 3.730359 4.888270 2.727247 3.787675 3.186448 4.410333 5.533407 3.994140 5.495741 5.275757 2.815024 3.365304 5.875856 1.930252 4.650690 4.681244 4.801462 5.516230 2.864541 1.945162 3.014686 0.000000 4.407680 4.521790 5.612900 3.349706 4.693949 4.084908 5.358852 6.286940 4.804388 6.455732 6.219505 3.586766 4.133290 6.817412 2.646110 5.394593 5.480193 5.639275 6.295411 3.581111 2.631556 3.781157 0.962120 0.000000 2.868492 3.169446 4.056493 1.810334 3.308475 2.891258 4.059551 5.910091 4.294634 5.286317 5.228229 2.929368 3.659028 5.573910 2.236791 5.089488 5.087619 5.087440 5.858472 3.118031 2.366152 2.953443 0.975169 1.558612 0.000000 3.521531 2.811494 3.425047 4.849495 3.777388 4.662148 3.180406 6.794271 4.491157 2.751800 3.195877 6.001675 6.142091 1.812780 6.294661 6.471520 5.807303 4.583231 4.987333 4.631799 5.311447 3.867666 6.382320 7.240403 5.913386 0.000000 3.827718 3.363799 3.370435 5.172694 4.163519 5.133787 3.656718 7.462105 5.405875 3.350730 3.959034 6.557444 6.770803 2.438979 6.898180 7.195283 6.591227 5.476122 5.907891 5.495065 6.111942 4.680394 7.012806 7.856021 6.448415 0.962509 0.000000 2.775843 1.929937 2.789686 4.022987 3.333131 4.199147 2.957454 6.758875 4.230436 2.956993 3.336874 5.537434 5.789483 2.193212 5.718724 6.321472 5.703954 4.522941 5.010323 4.050530 4.647986 3.187557 5.609103 6.428450 5.088056 0.969961 1.538764 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5766,-.8732,-.3577;1.5454,-.1915,.912;2.8277,-.7469,-.899;1.1803,-2.2069,-.1611;.5564,-.2334,-1.2557;-.3701,-.6823,-1.3118;.4428,.783,-1.142;-3.6751,1.42,-1.7871;-1.6169,1.2772,1.4224;.2681,2.263,-.8631;-.4618,2.3905,-.2275;-1.7598,-1.2547,-1.3536;-2.4464,-.5525,-1.2928;1.0942,2.5263,-.4052;-1.8901,-1.8533,-.5996;-3.4497,.8535,-1.0435;-3.0142,1.4213,-.3756;-1.9124,2.074,.9002;-2.2232,2.7239,1.5382;-.9524,-.058,2.1414;-1.2635,-.9499,1.9104;-.0076,-.0753,1.9189;-1.2336,-2.6778,1.0175;-1.4694,-3.5249,1.4081;-.3121,-2.7514,.7069;2.6456,2.3657,.5187;3.4871,2.418,.0543;2.5655,1.4436,.8086; 0.6236532 0.4964537 0.3790648 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= 360 RedAO= T EigKep= 1.53D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514954259241 -936.514954259 1 9.336486797796e+02 -4.130053623425e+03 1.305338032663e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 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= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.47% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.00D+01 9.43D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.54D+00 1.76D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.97D-02 1.74D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.35D-04 1.19D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.21D-07 4.17D-05. 61 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.10D-10 1.17D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.55D-13 3.10D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 9.83D-17 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.662 0.881 87.939 0.426 -0.684 75.566 101.425 0.867 102.811 -1.183 -1.023 92.759 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7310.300S Fri May 5 10:37:01 2023 -24.66374 -24.66092 -24.64189 -19.16861 -19.16820 -19.15716 -19.14491 -19.14431 -19.14015 -19.13783 -19.13739 -6.87628 -1.21457 -1.17484 -1.16444 -1.07073 -1.05787 -1.05013 -1.03835 -1.03556 -1.02698 -1.02193 -1.01900 -0.60306 -0.59323 -0.58559 -0.57462 -0.56244 -0.55919 -0.55455 -0.55209 -0.54990 -0.53350 -0.51370 -0.50847 -0.45934 -0.45125 -0.44787 -0.43545 -0.43138 -0.42149 -0.41621 -0.40989 -0.40223 -0.39916 -0.39156 -0.38650 -0.37986 -0.37212 -0.36149 -0.35526 -0.34314 -0.34279 -0.33870 -0.33362 -0.33258 -0.02018 0.00062 0.00971 0.03022 0.04844 0.05076 0.06359 0.07110 0.08786 0.09798 0.09815 0.10604 0.11820 0.12331 0.13036 0.13274 0.14005 0.14205 0.15473 0.15749 0.16497 0.17095 0.17645 0.17766 0.18205 0.19470 0.20261 0.20420 0.20701 0.21126 0.22319 0.22790 0.22996 0.23759 0.24191 0.24242 0.24297 0.25246 0.25857 0.26241 0.26476 0.27509 0.27929 0.28511 0.28900 0.29846 0.30189 0.30883 0.31377 0.31817 0.32743 0.33511 0.34714 0.35739 0.36525 0.37943 0.38350 0.39013 0.39610 0.41525 0.42059 0.44274 0.45180 0.46407 0.46923 0.48737 0.48959 0.50111 0.50741 0.51829 0.53290 0.53409 0.54114 0.55444 0.56539 0.58184 0.58580 0.58987 0.59136 0.59773 0.60689 0.62202 0.63595 0.64803 0.66568 0.67746 0.69126 0.78536 0.90459 0.92166 0.93843 0.94257 0.95692 0.96322 0.96513 0.97700 0.98736 1.00034 1.01645 1.02307 1.02934 1.03848 1.04644 1.05034 1.05835 1.06514 1.07025 1.07575 1.08640 1.09851 1.11541 1.11888 1.16078 1.18713 1.22409 1.24428 1.25012 1.26123 1.27546 1.28360 1.29116 1.29509 1.31145 1.31700 1.33063 1.33292 1.34115 1.35340 1.36148 1.37370 1.37474 1.39738 1.40650 1.40819 1.41508 1.42880 1.43252 1.45056 1.45223 1.46300 1.48399 1.48733 1.49986 1.50923 1.52358 1.54236 1.54956 1.56575 1.57782 1.60554 1.60966 1.61894 1.64179 1.65155 1.68158 1.69621 1.70059 1.71288 1.74673 1.74742 1.78050 1.80153 1.81530 1.84144 1.88402 1.95767 1.99135 1.99991 2.00008 2.00465 2.02516 2.08066 2.11131 2.14058 2.19030 2.21489 2.22371 2.24670 2.26116 2.27354 2.29318 2.30237 2.30637 2.33633 2.36170 2.37297 2.41140 2.43298 2.46597 2.49090 2.49682 2.52750 2.56639 2.63626 2.64711 2.66114 2.68533 2.70364 2.72928 2.74516 2.78681 2.80740 2.87416 2.87859 3.04581 3.05689 3.08558 3.09536 3.10780 3.11593 3.12372 3.13422 3.14469 3.15938 3.16432 3.18079 3.19582 3.22958 3.23815 3.27317 3.27969 3.28891 3.29922 3.30164 3.30723 3.32258 3.34741 3.46911 3.64372 3.66379 3.68219 3.69006 3.69242 3.71436 3.73379 3.77305 3.78536 3.80277 3.81199 3.81504 3.83285 3.84478 3.86872 3.87170 3.87545 3.89462 3.89993 3.90540 3.91425 3.92243 3.93540 3.95044 3.97792 4.07844 4.23353 4.25414 4.37225 4.63545 4.65749 4.95724 4.96950 4.97728 4.98861 5.00855 5.01739 5.06845 5.09205 5.34340 5.35805 5.36711 5.37818 5.38612 5.43039 5.46086 5.55668 5.61375 5.62021 5.63176 5.63544 5.66489 5.68447 5.70096 5.79661 6.32757 6.33228 6.36376 6.40409 6.43227 6.46559 6.56230 6.61278 6.66137 14.55160 49.85771 49.86101 49.87787 49.88195 49.89634 49.91711 49.93764 49.96370 66.82665 66.84233 66.85477 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.961059 -0.456901 -0.294863 -0.408857 -0.895070 0.538662 0.523960 0.269614 0.389276 -0.704937 0.367427 -0.686162 0.413208 0.384262 0.329781 -0.648820 0.371427 -0.725438 0.303175 -0.565012 0.342327 0.261063 -0.671383 0.323271 0.292149 -0.569948 0.269363 0.287366 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.961059 -0.456901 -0.294863 -0.408857 0.167552 0.046753 0.056827 -0.007779 -0.032987 0.038379 -0.055962 -0.013219 0.00000 -1.26623638e+00 4.32660686e-01 8.01881559e-01 8.86616569e+01 8.81440255e-01 8.79394111e+01 4.26298745e-01 -6.84454818e-01 7.55661745e+01 -3.6684 -0.0004 0.0006 0.0007 3.5552 4.0998 33.5185 41.5679 51.6122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5104 41.5558 51.6065 61.4052 70.2570 78.7374 85.1051 96.9555 112.4070 151.6221 161.8883 166.8153 182.6343 188.2159 195.5625 223.6997 232.5872 240.3777 244.2766 253.2091 273.6128 279.8367 305.8535 316.8482 332.6568 355.1612 376.0131 389.4989 406.2936 427.5919 480.3556 497.1615 505.6978 514.7202 522.5182 553.3537 569.5663 597.9587 634.3348 667.4268 702.2009 723.9064 735.1356 761.4269 774.3552 860.0913 913.4249 921.6463 1002.3432 1010.6051 1053.0226 1136.2708 1178.2426 1377.2446 1626.4750 1634.6101 1643.5056 1659.6455 1679.8261 1683.2892 1714.1896 1808.2279 2537.3049 2700.3179 3187.7723 3440.5818 3516.5441 3543.6476 3614.2311 3628.3777 3671.3056 3702.5022 3725.4617 3740.8197 3873.1945 3882.6899 3884.3247 3885.0078 5.3183 5.1206 6.4128 6.4172 6.7813 7.3996 7.5592 8.3574 8.1656 5.7936 4.6221 6.2828 6.4019 5.3562 5.1538 4.7514 1.3733 3.8115 1.2201 4.3559 7.0360 2.0578 1.7939 4.7833 1.2216 5.8685 1.2313 1.2865 3.3825 1.0628 1.2437 4.2350 2.3854 2.5065 2.0432 1.1229 1.1576 1.0678 1.0727 1.0979 1.0800 1.0816 5.4305 1.0766 1.1268 1.0772 1.0640 7.6770 2.0557 1.6336 1.0471 2.2907 1.6391 1.1654 1.0794 1.0825 1.0761 1.0730 1.0688 1.0684 1.0723 1.0611 1.1276 1.0515 1.0675 1.0638 1.0564 1.0625 1.0720 1.0593 1.0553 1.0623 1.0612 1.0706 1.0659 1.0738 1.0711 1.0689 0.0035 0.0052 0.0101 0.0143 0.0197 0.0270 0.0323 0.0463 0.0608 0.0785 0.0714 0.1030 0.1258 0.1118 0.1161 0.1401 0.0438 0.1298 0.0429 0.1645 0.3103 0.0949 0.0989 0.2829 0.0796 0.4361 0.1026 0.1150 0.3290 0.1145 0.1691 0.6167 0.3594 0.3913 0.3287 0.2026 0.2213 0.2249 0.2543 0.2882 0.3138 0.3340 1.7291 0.3678 0.3981 0.4695 0.5230 3.8421 1.2169 0.9830 0.6841 1.7425 1.3406 1.3024 1.6824 1.7041 1.7126 1.7414 1.7769 1.7836 1.8564 2.0441 4.2770 4.5173 6.3916 7.4194 7.6965 7.8612 8.2501 8.2163 8.3807 8.5797 8.6777 8.8273 9.4215 9.5375 9.5212 9.5055 3.0841 5.3871 0.3138 2.3943 1.9857 1.9836 1.3486 0.6835 0.8909 18.4345 3.2192 1.3948 24.2724 4.2239 1.5165 24.2239 198.5570 3.3719 91.8464 7.8575 23.3065 18.7623 18.5755 13.7948 25.9924 12.4010 83.6792 73.7907 37.5560 73.9886 25.7519 2.9629 44.9277 43.8764 46.8201 46.1550 165.1080 26.6583 96.4007 284.3833 290.1607 110.2148 57.8235 101.7979 79.4252 199.9250 105.5201 244.8441 272.6267 246.4227 74.7663 227.0729 448.2632 55.5229 75.3828 79.8509 72.7427 75.1610 19.0493 11.3017 63.1546 99.1335 2577.6434 1250.4905 1120.9159 858.7295 383.7288 721.0914 422.1854 399.8437 250.4010 305.9757 670.4996 226.4523 73.3430 150.1952 72.9691 81.1720 0.02 -0.05 -0.07 0.07 -0.05 -0.06 0.01 -0.09 -0.10 -0.02 -0.04 -0.06 0.02 -0.01 -0.04 0.01 0.01 -0.01 0.06 -0.01 -0.04 -0.31 -0.15 0.10 0.03 0.09 -0.10 0.08 -0.01 -0.03 0.01 0.01 -0.11 -0.00 0.02 0.04 -0.03 -0.01 0.04 0.03 -0.01 0.07 0.02 0.03 0.05 -0.13 -0.10 0.09 -0.10 -0.03 0.00 -0.01 0.07 -0.12 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5149543 3.422E-9 1.938E-5 0.2164548 0.238977 -936.2759773 -936.2750331 -936.3491249 2.6372734,-1.2184136,-1.4188597,-0.3774946,-7.4534549,1.7937017 C01 [X(B1F3H16O8)] -0.2927046 1.3535656 -0.718156 1.8569234 0.0423593 -0.0708136 -0.0358174 2.0742727 -0.0229756 -0.0177174 0.0033061 1.7261564 -0.8741483 0.019111 -0.2030023 0.0191094 -0.6408859 0.1317596 -0.230612 0.1371649 -0.775202 -0.5023161 -0.1180111 0.0606128 -0.0827573 -1.0075289 0.2432655 0.0457561 0.260335 -0.5612425 -0.9730574 -0.0427483 0.3089256 -0.0312049 -0.5912922 0.0636312 0.3273814 0.0630811 -0.6272895 -1.2126572 -0.1342468 0.1408246 -0.0584444 -1.2290396 -0.2018678 0.1440349 -0.2307679 -0.7036107 0.7235193 0.6000417 -0.050348 0.5640869 0.9398971 -0.1046701 -0.0854966 -0.1532095 0.2994874 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3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4788,-1.7239,.1797;-.5331,-1.4714,-.8153;.1865,-2.8966,.8227;1.7358,-1.7245,-.4484;.469,-.5816,1.1551;1.1525,.175,1.0021;-.4564,-.1779,1.3537;.3217,3.9348,1.8639;-1.1425,1.9898,-1.074;-1.8373,.4214,1.5348;-1.9506,1.1702,.9188;2.0728,1.3399,.7637;1.609,2.2007,.8737;-2.4521,-.2842,1.2422;2.4124,1.3079,-.1459;.5362,3.5713,.9998;-.3121,3.3317,.574;-1.6162,2.4913,-.3536;-2.3208,2.9893,-.7799;-.3462,.9841,-2.1208;.6223,1.0203,-2.2005;-.5239,.0698,-1.8467;2.4631,.4756,-1.8867;3.1727,.4656,-2.5364;2.3708,-.4343,-1.5481;-3.0332,-1.7966,.4291;-3.1683,-2.5968,.9466;-2.2671,-1.9794,-.1371; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF9 #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 8h2O-BF3/ CONF9 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 372 A 360 A 360 560 372 56 56 954.5824234590 28 28 28 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) -0.0304667354 0.000000 1.441425 0.000000 1.368990 2.287369 0.000000 1.405156 2.312223 2.321593 0.000000 1.502129 2.382984 2.355759 2.341369 0.000000 2.176267 2.975769 3.224921 2.460121 1.031015 0.000000 2.154823 2.526665 2.843747 3.231933 1.029031 1.684297 0.000000 5.906046 6.093873 6.911556 6.274789 4.573985 3.945713 4.216535 0.000000 4.241616 3.523904 5.407394 4.740352 3.765300 3.587570 3.326118 3.815450 0.000000 3.435547 3.287387 3.951200 4.615704 2.543486 3.046898 1.516159 4.136792 3.122250 0.000000 3.850149 3.463280 4.595087 4.882330 2.996488 3.259846 2.058848 3.701244 2.301283 0.976212 0.000000 3.502652 4.145763 4.637805 3.312560 2.533218 1.503540 3.008066 3.318140 3.759963 4.089855 4.029915 0.000000 4.142601 4.574421 5.292282 4.143753 3.019879 2.080442 3.186492 2.375846 3.377588 3.934429 3.705982 0.983969 0.000000 3.433868 3.053705 3.736642 4.740275 2.937481 3.641651 2.001593 5.087216 3.500068 0.980552 1.572027 4.831228 4.775190 0.000000 3.610644 4.104725 4.854981 3.121657 3.006586 2.046659 3.561828 3.912871 3.736742 4.655186 4.493115 0.971502 1.575445 5.303266 0.000000 5.358658 5.465093 6.479786 5.619768 4.156353 3.451807 3.894461 0.961595 3.101577 3.980147 3.457741 2.719615 1.745133 4.883991 3.155305 0.000000 5.132242 5.004877 6.253165 5.550109 4.032572 3.506171 3.598034 1.558589 2.281672 3.423352 2.734179 3.113036 2.249327 4.254496 3.469399 0.978934 0.000000 4.737168 4.133880 5.801909 5.386734 4.008317 3.856029 3.374044 3.279665 0.997451 2.810555 1.864392 4.022775 3.462990 3.308799 4.203937 2.762424 1.807602 0.000000 5.565240 4.805668 6.595273 6.227706 4.927256 4.812420 4.249544 3.855623 1.572859 3.490756 2.516249 4.940282 4.335752 3.849845 5.062766 3.415867 2.446405 0.962352 0.000000 3.647746 2.787227 4.899758 3.803669 3.721228 3.557216 3.665345 5.003020 1.655652 3.987924 3.442038 3.781383 3.777531 4.165640 3.408110 4.148588 3.574107 2.647158 3.117295 0.000000 3.635409 3.076041 4.967024 3.441398 3.721466 3.354465 3.902765 5.010327 2.307196 4.512278 4.046206 3.315514 3.437607 4.796346 2.740167 4.093546 3.730036 3.253547 3.815289 0.972464 0.000000 2.886013 1.854515 4.053390 3.206384 3.228158 3.307175 3.210709 5.424093 2.160030 3.644608 3.300583 3.894891 4.060781 3.658411 3.612134 4.635383 4.067445 3.047234 3.590215 0.970854 1.530454 0.000000 3.611786 3.730359 4.888270 2.727247 3.787675 3.186448 4.410333 5.533407 3.994140 5.495741 5.275757 2.815024 3.365304 5.875856 1.930252 4.650690 4.681244 4.801462 5.516230 2.864541 1.945162 3.014686 0.000000 4.407680 4.521790 5.612900 3.349706 4.693949 4.084908 5.358852 6.286940 4.804388 6.455732 6.219505 3.586766 4.133290 6.817412 2.646110 5.394593 5.480193 5.639275 6.295411 3.581111 2.631556 3.781157 0.962120 0.000000 2.868492 3.169446 4.056493 1.810334 3.308475 2.891258 4.059551 5.910091 4.294634 5.286317 5.228229 2.929368 3.659028 5.573910 2.236791 5.089488 5.087619 5.087440 5.858472 3.118031 2.366152 2.953443 0.975169 1.558612 0.000000 3.521531 2.811494 3.425047 4.849495 3.777388 4.662148 3.180406 6.794271 4.491157 2.751800 3.195877 6.001675 6.142091 1.812780 6.294661 6.471520 5.807303 4.583231 4.987333 4.631799 5.311447 3.867666 6.382320 7.240403 5.913386 0.000000 3.827718 3.363799 3.370435 5.172694 4.163519 5.133787 3.656718 7.462105 5.405875 3.350730 3.959034 6.557444 6.770803 2.438979 6.898180 7.195283 6.591227 5.476122 5.907891 5.495065 6.111942 4.680394 7.012806 7.856021 6.448415 0.962509 0.000000 2.775843 1.929937 2.789686 4.022987 3.333131 4.199147 2.957454 6.758875 4.230436 2.956993 3.336874 5.537434 5.789483 2.193212 5.718724 6.321472 5.703954 4.522941 5.010323 4.050530 4.647986 3.187557 5.609103 6.428450 5.088056 0.969961 1.538764 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5766,-.8732,-.3577;1.5454,-.1915,.912;2.8277,-.7469,-.899;1.1803,-2.2069,-.1611;.5564,-.2334,-1.2557;-.3701,-.6823,-1.3118;.4428,.783,-1.142;-3.6751,1.42,-1.7871;-1.6169,1.2772,1.4224;.2681,2.263,-.8631;-.4618,2.3905,-.2275;-1.7598,-1.2547,-1.3536;-2.4464,-.5525,-1.2928;1.0942,2.5263,-.4052;-1.8901,-1.8533,-.5996;-3.4497,.8535,-1.0435;-3.0142,1.4213,-.3756;-1.9124,2.074,.9002;-2.2232,2.7239,1.5382;-.9524,-.058,2.1414;-1.2635,-.9499,1.9104;-.0076,-.0753,1.9189;-1.2336,-2.6778,1.0175;-1.4694,-3.5249,1.4081;-.3121,-2.7514,.7069;2.6456,2.3657,.5187;3.4871,2.418,.0543;2.5655,1.4436,.8086; 0.6236532 0.4964537 0.3790648 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= 360 RedAO= T EigKep= 1.53D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514954259230 -936.514954259 1 9.336486849108e+02 -4.130053623568e+03 1.305338027674e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT73S Fri May 5 10:37:11 2023 -24.66374 -24.66093 -24.64189 -19.16861 -19.16820 -19.15716 -19.14491 -19.14431 -19.14015 -19.13783 -19.13739 -6.87628 -1.21457 -1.17484 -1.16444 -1.07073 -1.05787 -1.05013 -1.03835 -1.03556 -1.02698 -1.02193 -1.01900 -0.60306 -0.59323 -0.58559 -0.57462 -0.56244 -0.55919 -0.55455 -0.55209 -0.54990 -0.53350 -0.51370 -0.50847 -0.45934 -0.45125 -0.44787 -0.43545 -0.43138 -0.42149 -0.41621 -0.40989 -0.40223 -0.39916 -0.39156 -0.38650 -0.37986 -0.37212 -0.36149 -0.35526 -0.34314 -0.34279 -0.33870 -0.33362 -0.33258 -0.02018 0.00062 0.00971 0.03022 0.04844 0.05076 0.06359 0.07110 0.08786 0.09798 0.09815 0.10604 0.11820 0.12331 0.13036 0.13274 0.14005 0.14205 0.15473 0.15749 0.16497 0.17095 0.17645 0.17766 0.18205 0.19470 0.20261 0.20420 0.20701 0.21126 0.22319 0.22790 0.22996 0.23759 0.24191 0.24242 0.24297 0.25246 0.25857 0.26241 0.26476 0.27509 0.27929 0.28511 0.28900 0.29846 0.30189 0.30883 0.31377 0.31817 0.32743 0.33511 0.34714 0.35739 0.36525 0.37943 0.38350 0.39013 0.39610 0.41525 0.42059 0.44274 0.45180 0.46407 0.46923 0.48737 0.48959 0.50111 0.50741 0.51829 0.53290 0.53409 0.54114 0.55444 0.56539 0.58184 0.58580 0.58987 0.59136 0.59773 0.60689 0.62202 0.63595 0.64803 0.66568 0.67746 0.69126 0.78536 0.90459 0.92166 0.93843 0.94257 0.95692 0.96322 0.96513 0.97700 0.98736 1.00034 1.01645 1.02307 1.02934 1.03848 1.04644 1.05034 1.05835 1.06514 1.07025 1.07575 1.08640 1.09851 1.11541 1.11888 1.16078 1.18713 1.22409 1.24428 1.25012 1.26123 1.27546 1.28360 1.29116 1.29509 1.31145 1.31700 1.33063 1.33292 1.34115 1.35340 1.36148 1.37370 1.37474 1.39738 1.40650 1.40819 1.41508 1.42880 1.43252 1.45056 1.45223 1.46300 1.48399 1.48733 1.49986 1.50923 1.52358 1.54236 1.54956 1.56575 1.57782 1.60554 1.60966 1.61894 1.64179 1.65155 1.68158 1.69621 1.70059 1.71288 1.74673 1.74742 1.78050 1.80153 1.81530 1.84144 1.88402 1.95767 1.99135 1.99991 2.00008 2.00465 2.02516 2.08066 2.11131 2.14058 2.19030 2.21489 2.22371 2.24670 2.26116 2.27354 2.29318 2.30237 2.30637 2.33633 2.36170 2.37297 2.41140 2.43298 2.46597 2.49090 2.49682 2.52750 2.56639 2.63626 2.64711 2.66114 2.68533 2.70364 2.72928 2.74516 2.78681 2.80740 2.87416 2.87859 3.04581 3.05689 3.08558 3.09536 3.10780 3.11593 3.12372 3.13422 3.14469 3.15938 3.16432 3.18079 3.19582 3.22958 3.23815 3.27317 3.27969 3.28891 3.29922 3.30164 3.30723 3.32258 3.34741 3.46911 3.64372 3.66379 3.68219 3.69006 3.69242 3.71436 3.73379 3.77305 3.78536 3.80277 3.81199 3.81504 3.83285 3.84478 3.86872 3.87170 3.87545 3.89462 3.89993 3.90540 3.91425 3.92243 3.93540 3.95044 3.97792 4.07844 4.23353 4.25414 4.37225 4.63545 4.65749 4.95724 4.96950 4.97728 4.98861 5.00855 5.01739 5.06845 5.09205 5.34340 5.35805 5.36711 5.37818 5.38612 5.43039 5.46086 5.55668 5.61375 5.62021 5.63176 5.63544 5.66489 5.68447 5.70096 5.79661 6.32757 6.33228 6.36376 6.40409 6.43227 6.46559 6.56230 6.61278 6.66137 14.55160 49.85772 49.86101 49.87787 49.88195 49.89634 49.91711 49.93764 49.96370 66.82665 66.84233 66.85477 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.961059 -0.456901 -0.294863 -0.408857 -0.895070 0.538662 0.523960 0.269614 0.389276 -0.704937 0.367428 -0.686162 0.413208 0.384262 0.329781 -0.648821 0.371428 -0.725437 0.303174 -0.565012 0.342327 0.261063 -0.671383 0.323271 0.292149 -0.569948 0.269363 0.287366 -0.00000 -3.2185 1.0997 2.0382 3.9651 -72.0634 -61.7129 -78.1070 1.7690 0.0955 -6.6454 -1.4357 8.9149 -7.4792 1.7690 0.0955 -6.6454 19.4941 -38.5307 -3.1251 -39.7910 44.0874 -0.9012 -15.5425 2.9128 32.5759 1.3863 -1635.5810 -1075.0153 -643.8418 38.9821 33.1683 4.4136 -64.5890 21.7870 -17.5585 -381.8491 -342.8109 -278.7496 -63.0928 -68.8525 -45.6114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-007 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5149543 RMSD=4.155e-09 Dipole=-0.292706,1.3535664,-0.7181561 Quadrupole=2.6372754,-1.2184142,-1.4188613,-0.3774915,-7.4534545,1.7937023 PG=C01 [X(B1F3H16O8)] 0 0.4787854355 -1.723887699 0.1796765728 0 -0.533102968 -1.4714024481 -0.8153311721 0 0.1864830679 -2.8965929031 0.8226807973 0 1.7357523095 -1.7244665482 -0.4484130803 0 0.4690261106 -0.5815832872 1.1550935785 0 1.1525363598 0.1749945273 1.0021398698 0 -0.4564167674 -0.177851962 1.3537431542 0 0.3216873479 3.9347496626 1.8638733051 0 -1.1424553717 1.9897662867 -1.0739807583 0 -1.8372977567 0.4214090735 1.5348298884 0 -1.9505688617 1.1701749637 0.918787147 0 2.0727852122 1.3398710899 0.7637315166 0 1.6089718565 2.2006789134 0.8736503861 0 -2.4520655252 -0.2841993245 1.2421536963 0 2.4124029414 1.3079215342 -0.1459138265 0 0.5361728841 3.5713254046 0.999822454 0 -0.3120826162 3.3317005847 0.5739641401 0 -1.6162064207 2.4912524772 -0.3535777874 0 -2.3207592196 2.9892561422 -0.7798633437 0 -0.3462448036 0.9840906091 -2.1208082606 0 0.6222742578 1.0202859726 -2.2004747534 0 -0.5239316915 0.0698474783 -1.8466850592 0 2.4630612247 0.4755584614 -1.8867412024 0 3.1726731455 0.4655566997 -2.5363758643 0 2.3708148941 -0.4342754674 -1.5481460478 0 -3.0331512076 -1.7966088412 0.4290560656 0 -3.1683082947 -2.5968254931 0.9465588023 0 -2.2670631181 -1.9793759808 -0.1370965153 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4788,-1.7239,.1797;-.5331,-1.4714,-.8153;.1865,-2.8966,.8227;1.7358,-1.7245,-.4484;.469,-.5816,1.1551;1.1525,.175,1.0021;-.4564,-.1779,1.3537;.3217,3.9348,1.8639;-1.1425,1.9898,-1.074;-1.8373,.4214,1.5348;-1.9506,1.1702,.9188;2.0728,1.3399,.7637;1.609,2.2007,.8737;-2.4521,-.2842,1.2422;2.4124,1.3079,-.1459;.5362,3.5713,.9998;-.3121,3.3317,.574;-1.6162,2.4913,-.3536;-2.3208,2.9893,-.7799;-.3462,.9841,-2.1208;.6223,1.0203,-2.2005;-.5239,.0698,-1.8467;2.4631,.4756,-1.8867;3.1727,.4656,-2.5364;2.3708,-.4343,-1.5481;-3.0332,-1.7966,.4291;-3.1683,-2.5968,.9466;-2.2671,-1.9794,-.1371; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF9 #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 8h2O-BF3/ CONF9 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 372 A 360 A 360 560 372 56 56 954.5824234590 28 28 28 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) -0.0304667354 0.000000 1.441425 0.000000 1.368990 2.287369 0.000000 1.405156 2.312223 2.321593 0.000000 1.502129 2.382984 2.355759 2.341369 0.000000 2.176267 2.975769 3.224921 2.460121 1.031015 0.000000 2.154823 2.526665 2.843747 3.231933 1.029031 1.684297 0.000000 5.906046 6.093873 6.911556 6.274789 4.573985 3.945713 4.216535 0.000000 4.241616 3.523904 5.407394 4.740352 3.765300 3.587570 3.326118 3.815450 0.000000 3.435547 3.287387 3.951200 4.615704 2.543486 3.046898 1.516159 4.136792 3.122250 0.000000 3.850149 3.463280 4.595087 4.882330 2.996488 3.259846 2.058848 3.701244 2.301283 0.976212 0.000000 3.502652 4.145763 4.637805 3.312560 2.533218 1.503540 3.008066 3.318140 3.759963 4.089855 4.029915 0.000000 4.142601 4.574421 5.292282 4.143753 3.019879 2.080442 3.186492 2.375846 3.377588 3.934429 3.705982 0.983969 0.000000 3.433868 3.053705 3.736642 4.740275 2.937481 3.641651 2.001593 5.087216 3.500068 0.980552 1.572027 4.831228 4.775190 0.000000 3.610644 4.104725 4.854981 3.121657 3.006586 2.046659 3.561828 3.912871 3.736742 4.655186 4.493115 0.971502 1.575445 5.303266 0.000000 5.358658 5.465093 6.479786 5.619768 4.156353 3.451807 3.894461 0.961595 3.101577 3.980147 3.457741 2.719615 1.745133 4.883991 3.155305 0.000000 5.132242 5.004877 6.253165 5.550109 4.032572 3.506171 3.598034 1.558589 2.281672 3.423352 2.734179 3.113036 2.249327 4.254496 3.469399 0.978934 0.000000 4.737168 4.133880 5.801909 5.386734 4.008317 3.856029 3.374044 3.279665 0.997451 2.810555 1.864392 4.022775 3.462990 3.308799 4.203937 2.762424 1.807602 0.000000 5.565240 4.805668 6.595273 6.227706 4.927256 4.812420 4.249544 3.855623 1.572859 3.490756 2.516249 4.940282 4.335752 3.849845 5.062766 3.415867 2.446405 0.962352 0.000000 3.647746 2.787227 4.899758 3.803669 3.721228 3.557216 3.665345 5.003020 1.655652 3.987924 3.442038 3.781383 3.777531 4.165640 3.408110 4.148588 3.574107 2.647158 3.117295 0.000000 3.635409 3.076041 4.967024 3.441398 3.721466 3.354465 3.902765 5.010327 2.307196 4.512278 4.046206 3.315514 3.437607 4.796346 2.740167 4.093546 3.730036 3.253547 3.815289 0.972464 0.000000 2.886013 1.854515 4.053390 3.206384 3.228158 3.307175 3.210709 5.424093 2.160030 3.644608 3.300583 3.894891 4.060781 3.658411 3.612134 4.635383 4.067445 3.047234 3.590215 0.970854 1.530454 0.000000 3.611786 3.730359 4.888270 2.727247 3.787675 3.186448 4.410333 5.533407 3.994140 5.495741 5.275757 2.815024 3.365304 5.875856 1.930252 4.650690 4.681244 4.801462 5.516230 2.864541 1.945162 3.014686 0.000000 4.407680 4.521790 5.612900 3.349706 4.693949 4.084908 5.358852 6.286940 4.804388 6.455732 6.219505 3.586766 4.133290 6.817412 2.646110 5.394593 5.480193 5.639275 6.295411 3.581111 2.631556 3.781157 0.962120 0.000000 2.868492 3.169446 4.056493 1.810334 3.308475 2.891258 4.059551 5.910091 4.294634 5.286317 5.228229 2.929368 3.659028 5.573910 2.236791 5.089488 5.087619 5.087440 5.858472 3.118031 2.366152 2.953443 0.975169 1.558612 0.000000 3.521531 2.811494 3.425047 4.849495 3.777388 4.662148 3.180406 6.794271 4.491157 2.751800 3.195877 6.001675 6.142091 1.812780 6.294661 6.471520 5.807303 4.583231 4.987333 4.631799 5.311447 3.867666 6.382320 7.240403 5.913386 0.000000 3.827718 3.363799 3.370435 5.172694 4.163519 5.133787 3.656718 7.462105 5.405875 3.350730 3.959034 6.557444 6.770803 2.438979 6.898180 7.195283 6.591227 5.476122 5.907891 5.495065 6.111942 4.680394 7.012806 7.856021 6.448415 0.962509 0.000000 2.775843 1.929937 2.789686 4.022987 3.333131 4.199147 2.957454 6.758875 4.230436 2.956993 3.336874 5.537434 5.789483 2.193212 5.718724 6.321472 5.703954 4.522941 5.010323 4.050530 4.647986 3.187557 5.609103 6.428450 5.088056 0.969961 1.538764 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5766,-.8732,-.3577;1.5454,-.1915,.912;2.8277,-.7469,-.899;1.1803,-2.2069,-.1611;.5564,-.2334,-1.2557;-.3701,-.6823,-1.3118;.4428,.783,-1.142;-3.6751,1.42,-1.7871;-1.6169,1.2772,1.4224;.2681,2.263,-.8631;-.4618,2.3905,-.2275;-1.7598,-1.2547,-1.3536;-2.4464,-.5525,-1.2928;1.0942,2.5263,-.4052;-1.8901,-1.8533,-.5996;-3.4497,.8535,-1.0435;-3.0142,1.4213,-.3756;-1.9124,2.074,.9002;-2.2232,2.7239,1.5382;-.9524,-.058,2.1414;-1.2635,-.9499,1.9104;-.0076,-.0753,1.9189;-1.2336,-2.6778,1.0175;-1.4694,-3.5249,1.4081;-.3121,-2.7514,.7069;2.6456,2.3657,.5187;3.4871,2.418,.0543;2.5655,1.4436,.8086; 0.6236532 0.4964537 0.3790648 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= 360 RedAO= T EigKep= 1.53D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.514954259230 -936.514954259 1 9.336486849108e+02 -4.130053623568e+03 1.305338027674e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.7050 160.91 0.0286 0.000 54 57 0.11270 55 57 0.58696 56 57 -0.33217 -936.231800530 2 Singlet-A 7.7476 160.03 0.0269 0.000 55 57 0.30934 55 58 0.10491 56 57 0.56413 56 58 0.21687 3 Singlet-A 7.7978 159.00 0.0314 0.000 54 57 0.67712 4 Singlet-A 7.9270 156.41 0.0248 0.000 52 57 0.48910 52 59 -0.10868 53 57 0.41673 55 57 0.10881 5 Singlet-A 7.9744 155.48 0.0654 0.000 52 57 -0.36377 52 58 -0.16151 53 57 0.44943 53 58 0.19535 56 58 -0.10312 56 59 -0.18380 6 Singlet-A 8.1928 151.33 0.0573 0.000 51 57 0.62758 51 58 0.16330 51 59 -0.16868 7 Singlet-A 8.2308 150.64 0.0596 0.000 50 57 0.61397 50 58 -0.28911 8 Singlet-A 8.3324 148.80 0.0097 0.000 52 57 -0.21354 53 57 0.22499 55 57 -0.12545 55 58 0.16689 55 59 0.11453 56 57 -0.22143 56 58 0.44335 56 59 0.26130 9 Singlet-A 8.4109 147.41 0.0002 0.000 53 57 0.11761 54 58 0.14264 55 58 0.57769 55 59 -0.16829 56 58 -0.26400 10 Singlet-A 8.5081 145.72 0.0068 0.000 52 57 -0.12203 54 58 0.62205 54 59 -0.20470 55 59 0.11064 11 Singlet-A 8.5608 144.83 0.0017 0.000 52 57 0.14479 52 58 -0.25221 53 57 -0.17947 53 58 0.28589 53 59 0.13568 55 58 0.16392 55 59 -0.13367 56 58 0.35928 56 59 -0.26493 12 Singlet-A 8.6065 144.06 0.0074 0.000 52 57 -0.11963 52 58 0.30956 52 59 -0.17031 53 58 0.26937 53 59 -0.15977 54 60 0.10084 55 57 0.11428 55 58 0.17237 55 59 0.29708 55 60 -0.12039 56 59 -0.15292 13 Singlet-A 8.6631 143.12 0.0044 0.000 52 58 -0.13646 52 59 -0.22918 53 58 0.30298 53 59 0.20419 56 59 0.49973 14 Singlet-A 8.7331 141.97 0.0040 0.000 49 57 -0.20640 52 58 -0.29199 52 59 0.10638 53 58 -0.13399 53 59 0.19556 54 59 0.15770 55 59 0.48443 15 Singlet-A 8.8143 140.66 0.0192 0.000 49 57 0.37145 52 58 -0.24121 53 58 -0.22801 54 58 -0.21544 54 59 -0.33866 55 58 0.14072 55 60 -0.11973 16 Singlet-A 8.8403 140.25 0.0039 0.000 49 57 0.43206 52 59 -0.17271 54 58 0.11462 54 59 0.48138 17 Singlet-A 8.9022 139.27 0.0063 0.000 51 57 0.14701 51 58 -0.17810 51 59 0.11357 52 58 0.29360 52 59 -0.22143 53 58 -0.21413 53 59 0.44162 18 Singlet-A 8.9217 138.97 0.0074 0.000 49 57 0.29528 52 58 0.14210 52 59 0.37932 52 60 -0.12471 53 58 0.24880 53 59 0.17449 53 60 -0.12364 54 59 -0.15097 54 60 -0.10517 55 59 0.16488 55 60 0.12035 19 Singlet-A 8.9913 137.89 0.0090 0.000 51 57 -0.21855 51 58 0.47414 51 59 -0.27605 51 60 -0.13622 52 58 0.12885 52 59 -0.13923 53 58 -0.10759 53 59 0.19556 20 Singlet-A 8.9956 137.83 0.0044 0.000 47 57 0.15312 48 57 0.37515 50 57 0.26140 50 58 0.44990 50 59 -0.12413 PT5214.700S Fri May 5 10:48:04 2023 -24.66374 -24.66093 -24.64189 -19.16861 -19.16820 -19.15716 -19.14491 -19.14431 -19.14015 -19.13783 -19.13739 -6.87628 -1.21457 -1.17484 -1.16444 -1.07073 -1.05787 -1.05013 -1.03835 -1.03556 -1.02698 -1.02193 -1.01900 -0.60306 -0.59323 -0.58559 -0.57462 -0.56244 -0.55919 -0.55455 -0.55209 -0.54990 -0.53350 -0.51370 -0.50847 -0.45934 -0.45125 -0.44787 -0.43545 -0.43138 -0.42149 -0.41621 -0.40989 -0.40223 -0.39916 -0.39156 -0.38650 -0.37986 -0.37212 -0.36149 -0.35526 -0.34314 -0.34279 -0.33870 -0.33362 -0.33258 -0.02018 0.00062 0.00971 0.03022 0.04844 0.05076 0.06359 0.07110 0.08786 0.09798 0.09815 0.10604 0.11820 0.12331 0.13036 0.13274 0.14005 0.14205 0.15473 0.15749 0.16497 0.17095 0.17645 0.17766 0.18205 0.19470 0.20261 0.20420 0.20701 0.21126 0.22319 0.22790 0.22996 0.23759 0.24191 0.24242 0.24297 0.25246 0.25857 0.26241 0.26476 0.27509 0.27929 0.28511 0.28900 0.29846 0.30189 0.30883 0.31377 0.31817 0.32743 0.33511 0.34714 0.35739 0.36525 0.37943 0.38350 0.39013 0.39610 0.41525 0.42059 0.44274 0.45180 0.46407 0.46923 0.48737 0.48959 0.50111 0.50741 0.51829 0.53290 0.53409 0.54114 0.55444 0.56539 0.58184 0.58580 0.58987 0.59136 0.59773 0.60689 0.62202 0.63595 0.64803 0.66568 0.67746 0.69126 0.78536 0.90459 0.92166 0.93843 0.94257 0.95692 0.96322 0.96513 0.97700 0.98736 1.00034 1.01645 1.02307 1.02934 1.03848 1.04644 1.05034 1.05835 1.06514 1.07025 1.07575 1.08640 1.09851 1.11541 1.11888 1.16078 1.18713 1.22409 1.24428 1.25012 1.26123 1.27546 1.28360 1.29116 1.29509 1.31145 1.31700 1.33063 1.33292 1.34115 1.35340 1.36148 1.37370 1.37474 1.39738 1.40650 1.40819 1.41508 1.42880 1.43252 1.45056 1.45223 1.46300 1.48399 1.48733 1.49986 1.50923 1.52358 1.54236 1.54956 1.56575 1.57782 1.60554 1.60966 1.61894 1.64179 1.65155 1.68158 1.69621 1.70059 1.71288 1.74673 1.74742 1.78050 1.80153 1.81530 1.84144 1.88402 1.95767 1.99135 1.99991 2.00008 2.00465 2.02516 2.08066 2.11131 2.14058 2.19030 2.21489 2.22371 2.24670 2.26116 2.27354 2.29318 2.30237 2.30637 2.33633 2.36170 2.37297 2.41140 2.43298 2.46597 2.49090 2.49682 2.52750 2.56639 2.63626 2.64711 2.66114 2.68533 2.70364 2.72928 2.74516 2.78681 2.80740 2.87416 2.87859 3.04581 3.05689 3.08558 3.09536 3.10780 3.11593 3.12372 3.13422 3.14469 3.15938 3.16432 3.18079 3.19582 3.22958 3.23815 3.27317 3.27969 3.28891 3.29922 3.30164 3.30723 3.32258 3.34741 3.46911 3.64372 3.66379 3.68219 3.69006 3.69242 3.71436 3.73379 3.77305 3.78536 3.80277 3.81199 3.81504 3.83285 3.84478 3.86872 3.87170 3.87545 3.89462 3.89993 3.90540 3.91425 3.92243 3.93540 3.95044 3.97792 4.07844 4.23353 4.25414 4.37225 4.63545 4.65749 4.95724 4.96950 4.97728 4.98861 5.00855 5.01739 5.06845 5.09205 5.34340 5.35805 5.36711 5.37818 5.38612 5.43039 5.46086 5.55668 5.61375 5.62021 5.63176 5.63544 5.66489 5.68447 5.70096 5.79661 6.32757 6.33228 6.36376 6.40409 6.43227 6.46559 6.56230 6.61278 6.66137 14.55160 49.85772 49.86101 49.87787 49.88195 49.89634 49.91711 49.93764 49.96370 66.82665 66.84233 66.85477 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.961059 -0.456901 -0.294863 -0.408857 -0.895070 0.538662 0.523960 0.269614 0.389276 -0.704937 0.367428 -0.686162 0.413208 0.384262 0.329781 -0.648821 0.371428 -0.725437 0.303174 -0.565012 0.342327 0.261063 -0.671383 0.323271 0.292149 -0.569948 0.269363 0.287366 -0.00000 -3.2185 1.0997 2.0382 3.9651 -72.0634 -61.7129 -78.1070 1.7690 0.0955 -6.6454 -1.4357 8.9149 -7.4792 1.7690 0.0955 -6.6454 19.4941 -38.5307 -3.1251 -39.7910 44.0874 -0.9012 -15.5425 2.9128 32.5759 1.3863 -1635.5810 -1075.0153 -643.8418 38.9821 33.1683 4.4136 -64.5890 21.7870 -17.5585 -381.8491 -342.8109 -278.7496 -63.0928 -68.8525 -45.6114 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-007 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5149543 RMSD=4.156e-09 PG=C01 [X(B1F3H16O8)] 0 0.4787854355 -1.723887699 0.1796765728 0 -0.533102968 -1.4714024481 -0.8153311721 0 0.1864830679 -2.8965929031 0.8226807973 0 1.7357523095 -1.7244665482 -0.4484130803 0 0.4690261106 -0.5815832872 1.1550935785 0 1.1525363598 0.1749945273 1.0021398698 0 -0.4564167674 -0.177851962 1.3537431542 0 0.3216873479 3.9347496626 1.8638733051 0 -1.1424553717 1.9897662867 -1.0739807583 0 -1.8372977567 0.4214090735 1.5348298884 0 -1.9505688617 1.1701749637 0.918787147 0 2.0727852122 1.3398710899 0.7637315166 0 1.6089718565 2.2006789134 0.8736503861 0 -2.4520655252 -0.2841993245 1.2421536963 0 2.4124029414 1.3079215342 -0.1459138265 0 0.5361728841 3.5713254046 0.999822454 0 -0.3120826162 3.3317005847 0.5739641401 0 -1.6162064207 2.4912524772 -0.3535777874 0 -2.3207592196 2.9892561422 -0.7798633437 0 -0.3462448036 0.9840906091 -2.1208082606 0 0.6222742578 1.0202859726 -2.2004747534 0 -0.5239316915 0.0698474783 -1.8466850592 0 2.4630612247 0.4755584614 -1.8867412024 0 3.1726731455 0.4655566997 -2.5363758643 0 2.3708148941 -0.4342754674 -1.5481460478 0 -3.0331512076 -1.7966088412 0.4290560656 0 -3.1683082947 -2.5968254931 0.9465588023 0 -2.2670631181 -1.9793759808 -0.1370965153 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4788,-1.7239,.1797;-.5331,-1.4714,-.8153;.1865,-2.8966,.8227;1.7358,-1.7245,-.4484;.469,-.5816,1.1551;1.1525,.175,1.0021;-.4564,-.1779,1.3537;.3217,3.9348,1.8639;-1.1425,1.9898,-1.074;-1.8373,.4214,1.5348;-1.9506,1.1702,.9188;2.0728,1.3399,.7637;1.609,2.2007,.8737;-2.4521,-.2842,1.2422;2.4124,1.3079,-.1459;.5362,3.5713,.9998;-.3121,3.3317,.574;-1.6162,2.4913,-.3536;-2.3208,2.9893,-.7799;-.3462,.9841,-2.1208;.6223,1.0203,-2.2005;-.5239,.0698,-1.8467;2.4631,.4756,-1.8867;3.1727,.4656,-2.5364;2.3708,-.4343,-1.5481;-3.0332,-1.7966,.4291;-3.1683,-2.5968,.9466;-2.2671,-1.9794,-.1371; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF9 #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 8h2O-BF3/ CONF9 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 684 A 612 A 612 872 684 56 56 954.5824234590 28 28 28 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) -0.0304667354 0.000000 1.441425 0.000000 1.368990 2.287369 0.000000 1.405156 2.312223 2.321593 0.000000 1.502129 2.382984 2.355759 2.341369 0.000000 2.176267 2.975769 3.224921 2.460121 1.031015 0.000000 2.154823 2.526665 2.843747 3.231933 1.029031 1.684297 0.000000 5.906046 6.093873 6.911556 6.274789 4.573985 3.945713 4.216535 0.000000 4.241616 3.523904 5.407394 4.740352 3.765300 3.587570 3.326118 3.815450 0.000000 3.435547 3.287387 3.951200 4.615704 2.543486 3.046898 1.516159 4.136792 3.122250 0.000000 3.850149 3.463280 4.595087 4.882330 2.996488 3.259846 2.058848 3.701244 2.301283 0.976212 0.000000 3.502652 4.145763 4.637805 3.312560 2.533218 1.503540 3.008066 3.318140 3.759963 4.089855 4.029915 0.000000 4.142601 4.574421 5.292282 4.143753 3.019879 2.080442 3.186492 2.375846 3.377588 3.934429 3.705982 0.983969 0.000000 3.433868 3.053705 3.736642 4.740275 2.937481 3.641651 2.001593 5.087216 3.500068 0.980552 1.572027 4.831228 4.775190 0.000000 3.610644 4.104725 4.854981 3.121657 3.006586 2.046659 3.561828 3.912871 3.736742 4.655186 4.493115 0.971502 1.575445 5.303266 0.000000 5.358658 5.465093 6.479786 5.619768 4.156353 3.451807 3.894461 0.961595 3.101577 3.980147 3.457741 2.719615 1.745133 4.883991 3.155305 0.000000 5.132242 5.004877 6.253165 5.550109 4.032572 3.506171 3.598034 1.558589 2.281672 3.423352 2.734179 3.113036 2.249327 4.254496 3.469399 0.978934 0.000000 4.737168 4.133880 5.801909 5.386734 4.008317 3.856029 3.374044 3.279665 0.997451 2.810555 1.864392 4.022775 3.462990 3.308799 4.203937 2.762424 1.807602 0.000000 5.565240 4.805668 6.595273 6.227706 4.927256 4.812420 4.249544 3.855623 1.572859 3.490756 2.516249 4.940282 4.335752 3.849845 5.062766 3.415867 2.446405 0.962352 0.000000 3.647746 2.787227 4.899758 3.803669 3.721228 3.557216 3.665345 5.003020 1.655652 3.987924 3.442038 3.781383 3.777531 4.165640 3.408110 4.148588 3.574107 2.647158 3.117295 0.000000 3.635409 3.076041 4.967024 3.441398 3.721466 3.354465 3.902765 5.010327 2.307196 4.512278 4.046206 3.315514 3.437607 4.796346 2.740167 4.093546 3.730036 3.253547 3.815289 0.972464 0.000000 2.886013 1.854515 4.053390 3.206384 3.228158 3.307175 3.210709 5.424093 2.160030 3.644608 3.300583 3.894891 4.060781 3.658411 3.612134 4.635383 4.067445 3.047234 3.590215 0.970854 1.530454 0.000000 3.611786 3.730359 4.888270 2.727247 3.787675 3.186448 4.410333 5.533407 3.994140 5.495741 5.275757 2.815024 3.365304 5.875856 1.930252 4.650690 4.681244 4.801462 5.516230 2.864541 1.945162 3.014686 0.000000 4.407680 4.521790 5.612900 3.349706 4.693949 4.084908 5.358852 6.286940 4.804388 6.455732 6.219505 3.586766 4.133290 6.817412 2.646110 5.394593 5.480193 5.639275 6.295411 3.581111 2.631556 3.781157 0.962120 0.000000 2.868492 3.169446 4.056493 1.810334 3.308475 2.891258 4.059551 5.910091 4.294634 5.286317 5.228229 2.929368 3.659028 5.573910 2.236791 5.089488 5.087619 5.087440 5.858472 3.118031 2.366152 2.953443 0.975169 1.558612 0.000000 3.521531 2.811494 3.425047 4.849495 3.777388 4.662148 3.180406 6.794271 4.491157 2.751800 3.195877 6.001675 6.142091 1.812780 6.294661 6.471520 5.807303 4.583231 4.987333 4.631799 5.311447 3.867666 6.382320 7.240403 5.913386 0.000000 3.827718 3.363799 3.370435 5.172694 4.163519 5.133787 3.656718 7.462105 5.405875 3.350730 3.959034 6.557444 6.770803 2.438979 6.898180 7.195283 6.591227 5.476122 5.907891 5.495065 6.111942 4.680394 7.012806 7.856021 6.448415 0.962509 0.000000 2.775843 1.929937 2.789686 4.022987 3.333131 4.199147 2.957454 6.758875 4.230436 2.956993 3.336874 5.537434 5.789483 2.193212 5.718724 6.321472 5.703954 4.522941 5.010323 4.050530 4.647986 3.187557 5.609103 6.428450 5.088056 0.969961 1.538764 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5766,-.8732,-.3577;1.5454,-.1915,.912;2.8277,-.7469,-.899;1.1803,-2.2069,-.1611;.5564,-.2334,-1.2557;-.3701,-.6823,-1.3118;.4428,.783,-1.142;-3.6751,1.42,-1.7871;-1.6169,1.2772,1.4224;.2681,2.263,-.8631;-.4618,2.3905,-.2275;-1.7598,-1.2547,-1.3536;-2.4464,-.5525,-1.2928;1.0942,2.5263,-.4052;-1.8901,-1.8533,-.5996;-3.4497,.8535,-1.0435;-3.0142,1.4213,-.3756;-1.9124,2.074,.9002;-2.2232,2.7239,1.5382;-.9524,-.058,2.1414;-1.2635,-.9499,1.9104;-.0076,-.0753,1.9189;-1.2336,-2.6778,1.0175;-1.4694,-3.5249,1.4081;-.3121,-2.7514,.7069;2.6456,2.3657,.5187;3.4871,2.418,.0543;2.5655,1.4436,.8086; 0.6236532 0.4964537 0.3790648 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= 612 RedAO= T EigKep= 3.57D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 678 677 678 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.521438008345 -936.562154642987 -0.040716634642 -936.562364452325 -0.000209809338 -936.562650654672 -0.000286202348 -936.562668483817 -0.000017829145 -936.562669749947 -0.000001266131 -936.562669842824 -0.000000092877 -936.562669856108 -0.000000013284 -936.562669856241 -0.000000000133 -936.562669856353 -0.000000000112 -936.562669856 10 9.335133575184e+02 -4.130294194895e+03 1.305666210797e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2514.400S Fri May 5 10:53:18 2023 -24.65978 -24.65779 -24.63900 -19.16576 -19.16511 -19.15534 -19.14367 -19.14358 -19.13866 -19.13685 -19.13609 -6.86447 -1.20924 -1.17024 -1.15988 -1.06682 -1.05449 -1.04754 -1.03589 -1.03316 -1.02433 -1.01958 -1.01639 -0.59817 -0.58927 -0.58200 -0.57191 -0.55937 -0.55696 -0.55154 -0.54974 -0.54733 -0.52958 -0.50935 -0.50449 -0.45785 -0.44992 -0.44563 -0.43302 -0.42948 -0.42021 -0.41452 -0.40832 -0.40099 -0.39775 -0.39030 -0.38523 -0.37782 -0.37058 -0.35977 -0.35397 -0.34253 -0.34198 -0.33796 -0.33323 -0.33197 -0.01993 0.00046 0.00950 0.02903 0.04754 0.05002 0.06260 0.07039 0.08653 0.09681 0.09747 0.10558 0.11750 0.12239 0.12925 0.13223 0.13943 0.14110 0.15326 0.15639 0.16195 0.16908 0.17357 0.17564 0.17926 0.18889 0.19820 0.20040 0.20440 0.20635 0.21814 0.22411 0.22632 0.23306 0.23742 0.23923 0.23967 0.24926 0.25475 0.25888 0.26160 0.27018 0.27501 0.27904 0.28224 0.28751 0.29064 0.29487 0.30075 0.31369 0.31670 0.32497 0.33316 0.34456 0.35675 0.36323 0.37411 0.38218 0.38613 0.39579 0.40723 0.41548 0.42408 0.42816 0.43962 0.44923 0.45795 0.46750 0.47665 0.47921 0.48416 0.49420 0.50224 0.51084 0.51757 0.52396 0.52780 0.53819 0.54588 0.54993 0.55832 0.56938 0.57134 0.57673 0.59466 0.60514 0.61876 0.62820 0.63504 0.64067 0.65274 0.66480 0.67871 0.68092 0.68699 0.69694 0.70838 0.72005 0.72882 0.73930 0.74318 0.76695 0.77507 0.77948 0.79153 0.80002 0.80559 0.81507 0.82658 0.82820 0.83829 0.84899 0.85706 0.86453 0.86606 0.88850 0.89381 0.90280 0.90635 0.91199 0.92477 0.93791 0.94162 0.94817 0.95678 0.96595 0.97597 0.97968 0.98282 0.99425 1.00284 1.01111 1.01398 1.02050 1.03556 1.04064 1.04404 1.04679 1.05977 1.06635 1.07191 1.08318 1.08870 1.09237 1.10554 1.11120 1.11294 1.11563 1.12314 1.13721 1.15539 1.16500 1.16878 1.17768 1.18348 1.19502 1.19873 1.21530 1.22833 1.23417 1.23729 1.25060 1.25684 1.26476 1.27180 1.28114 1.29183 1.29549 1.30525 1.31352 1.31911 1.32606 1.33006 1.34537 1.35058 1.36625 1.37045 1.37337 1.39127 1.39873 1.40477 1.40959 1.41419 1.43331 1.43769 1.44110 1.45442 1.47003 1.47677 1.48651 1.49435 1.50091 1.51113 1.51332 1.53538 1.54115 1.55054 1.56173 1.57057 1.59305 1.59771 1.61589 1.61736 1.63462 1.63593 1.66001 1.67444 1.68512 1.69010 1.70590 1.71814 1.72956 1.75294 1.76007 1.77923 1.79706 1.79995 1.80867 1.81601 1.83969 1.87576 1.89928 1.93080 1.95290 1.97790 2.00595 2.02953 2.04592 2.05874 2.07058 2.09228 2.10338 2.13827 2.14889 2.18209 2.19591 2.21406 2.23420 2.25145 2.28138 2.29764 2.31889 2.35932 2.38926 2.41617 2.50264 2.57742 2.60693 2.62651 2.66454 2.67930 2.70508 2.71527 2.73985 2.75567 2.77991 2.78839 2.80180 2.81544 2.83585 2.85043 2.87194 2.88875 2.89766 2.97205 2.99328 3.04534 3.06944 3.10637 3.13322 3.13962 3.16453 3.17755 3.19786 3.20830 3.22694 3.24226 3.25592 3.26672 3.29034 3.29933 3.31868 3.35093 3.35667 3.36093 3.36565 3.36975 3.38327 3.38867 3.40942 3.42278 3.43253 3.44178 3.44677 3.46210 3.46619 3.47881 3.48479 3.49872 3.50606 3.50940 3.51734 3.52951 3.53388 3.54739 3.56901 3.60894 3.65545 3.67472 3.68865 3.72759 3.76699 3.79614 3.81517 3.85745 3.86806 3.87053 3.93509 3.99495 4.00568 4.01938 4.02417 4.05777 4.10381 4.11085 4.13682 4.14463 4.14679 4.16249 4.17164 4.18922 4.21669 4.23918 4.25401 4.27325 4.29942 4.32653 4.34165 4.35098 4.37956 4.38653 4.40591 4.42746 4.59909 4.61097 4.62123 4.62607 4.65990 4.66733 4.67658 4.69079 4.69215 4.70204 4.71906 4.73347 4.73542 4.74094 4.76140 4.78542 4.79850 4.81034 4.81827 4.83135 4.84313 4.85029 4.85591 4.88706 4.90279 4.92842 4.94741 4.97626 4.98072 5.01405 5.03549 5.05743 5.06700 5.09113 5.09546 5.10638 5.11792 5.12621 5.13423 5.14287 5.15892 5.16120 5.18450 5.19208 5.20075 5.20825 5.22641 5.23248 5.25148 5.25754 5.26363 5.27379 5.28960 5.29601 5.30927 5.32175 5.32622 5.33381 5.34435 5.36337 5.37557 5.39269 5.40052 5.40292 5.41372 5.44162 5.45450 5.45830 5.46910 5.48173 5.48930 5.50800 5.52733 5.53426 5.54547 5.55911 5.57383 5.58702 5.59096 5.60282 5.61793 5.62015 5.63148 5.63833 5.67117 5.69588 5.71066 5.72798 5.74015 5.75273 5.75424 5.76339 5.77076 5.79402 5.80353 5.83277 5.85981 5.87574 5.95675 6.09929 6.45579 6.47527 6.51072 6.53421 6.57226 6.60931 6.64339 6.64652 6.65456 6.67313 6.68689 6.71351 6.75284 6.75431 6.78009 6.83225 6.87037 6.87493 6.90800 6.92268 6.94622 6.95384 6.96757 6.97388 6.99048 6.99395 7.00051 7.01279 7.01685 7.02889 7.05854 7.06517 7.08760 7.12121 7.13184 7.14060 7.16988 7.24150 7.34896 7.37210 7.43188 7.45479 7.49302 7.65615 8.01984 8.06617 14.32596 14.34796 14.36151 14.36354 14.37568 14.37892 14.39047 14.40125 14.40429 14.41681 14.41975 14.43526 14.43675 14.44634 14.45070 14.45426 14.45730 14.46235 14.46891 14.47806 14.48674 14.49423 14.51055 14.60232 14.64738 14.65476 14.65540 14.65879 14.66360 14.70494 14.71337 14.78109 14.92405 15.02033 15.03817 15.04153 15.04768 15.05476 15.07501 15.08587 16.02680 19.33780 19.36346 19.36905 19.37120 19.39658 19.40068 19.41025 19.41609 19.44930 19.49515 19.52622 19.58320 19.60145 19.62570 19.65283 49.98230 49.98356 49.99272 50.01743 50.04447 50.04903 50.05632 50.12913 66.98606 67.05680 67.09262 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.081040 -0.429524 -0.426099 -0.328572 -1.085922 0.632270 0.614545 0.232278 0.471277 -0.776831 0.366015 -0.748661 0.445416 0.397498 0.308241 -0.650279 0.400757 -0.739440 0.265075 -0.618632 0.316995 0.295214 -0.616759 0.279968 0.330016 -0.574074 0.236935 0.321254 -0.00000 -3.2743 1.1339 1.9276 3.9651 -71.5265 -61.4000 -77.1692 2.0041 0.1083 -6.2981 -1.4946 8.6319 -7.1373 2.0041 0.1083 -6.2981 16.7654 -35.9775 -3.3476 -37.8575 42.3016 -0.9418 -15.6110 2.9854 31.5477 1.4523 -1627.3694 -1072.8206 -637.0950 39.8669 33.1537 7.1749 -61.2799 20.9847 -16.4217 -380.8704 -340.9000 -276.9682 -61.2620 -67.3887 -43.7893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-007 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5626699 RMSD=3.256e-09 Dipole=-0.2849498,1.3775659,-0.6743333 Quadrupole=2.7253321,-1.3695505,-1.3557816,-0.224034,-7.1448928,1.6646894 PG=C01 [X(B1F3H16O8)] 0 0.4787854355 -1.723887699 0.1796765728 0 -0.533102968 -1.4714024481 -0.8153311721 0 0.1864830679 -2.8965929031 0.8226807973 0 1.7357523095 -1.7244665482 -0.4484130803 0 0.4690261106 -0.5815832872 1.1550935785 0 1.1525363598 0.1749945273 1.0021398698 0 -0.4564167674 -0.177851962 1.3537431542 0 0.3216873479 3.9347496626 1.8638733051 0 -1.1424553717 1.9897662867 -1.0739807583 0 -1.8372977567 0.4214090735 1.5348298884 0 -1.9505688617 1.1701749637 0.918787147 0 2.0727852122 1.3398710899 0.7637315166 0 1.6089718565 2.2006789134 0.8736503861 0 -2.4520655252 -0.2841993245 1.2421536963 0 2.4124029414 1.3079215342 -0.1459138265 0 0.5361728841 3.5713254046 0.999822454 0 -0.3120826162 3.3317005847 0.5739641401 0 -1.6162064207 2.4912524772 -0.3535777874 0 -2.3207592196 2.9892561422 -0.7798633437 0 -0.3462448036 0.9840906091 -2.1208082606 0 0.6222742578 1.0202859726 -2.2004747534 0 -0.5239316915 0.0698474783 -1.8466850592 0 2.4630612247 0.4755584614 -1.8867412024 0 3.1726731455 0.4655566997 -2.5363758643 0 2.3708148941 -0.4342754674 -1.5481460478 0 -3.0331512076 -1.7966088412 0.4290560656 0 -3.1683082947 -2.5968254931 0.9465588023 0 -2.2670631181 -1.9793759808 -0.1370965153