Gaussian 16 GINC-CIBELES2-150 LAMSABHI Optimization 8h2O-BF3/ CONF49 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:.7639,-1.4093,-.1696;.5753,-.3918,-1.1266;-.3814,-2.2169,-.1349;1.891,-2.1246,-.4625;.9177,-.7936,1.199;.0495,-.4749,1.6406;1.557,.0318,1.2269;-.6492,2.4456,.0008;-2.0469,1.7037,-1.5263;2.2498,1.3202,1.1642;1.5189,1.954,1.0556;-1.1842,.253,2.1731;-1.9466,-.1036,1.6937;2.7427,1.2945,.3175;-1.0372,1.1631,1.8454;-.3193,2.5625,.9374;-.497,3.4718,1.1848;-1.1522,2.1064,-1.487;-.5616,1.4122,-1.7932;-2.8647,-1.2064,.3418;-3.4236,-1.9226,.651;-2.0301,-1.6218,.059;3.3787,.7354,-1.2694;2.5702,.3889,-1.6607;3.9038,-.049,-1.0895;-3.5195,.7829,-1.4987;-3.3922,.0277,-.8988;-4.3081,1.2357,-1.1978; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084047/Gau-28260.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084047/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF49/o #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/ CONF49 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 1 1 1 1 3 5 5 6 7 8 8 9 9 10 10 11 12 12 14 15 16 18 20 20 20 23 23 26 26 2 3 4 5 22 6 7 12 10 16 18 18 26 11 14 16 13 15 23 16 17 19 21 22 27 24 25 27 28 1.4095 1.4018 1.3667 1.5086 1.7636 1.0249 1.0444 1.5282 1.4643 0.9999 1.6067 0.982 1.737 0.9734 0.9801 1.9399 0.9687 0.9783 1.7988 1.8161 0.9589 0.9614 0.9597 0.9742 1.8276 0.9627 0.9609 0.9728 0.9578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 10 12 8 8 8 11 11 15 8 8 9 21 21 22 14 14 24 9 9 27 1 1 1 1 1 1 3 5 5 5 10 10 10 11 12 12 12 14 15 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 22 6 7 7 11 14 14 16 13 15 15 23 16 11 15 17 15 17 17 9 19 19 22 27 27 24 25 25 27 28 28 108.8678 110.0426 109.5755 112.1796 107.2134 108.8989 124.8967 115.5604 114.1564 105.1411 102.8541 104.5904 107.3593 157.2864 106.7118 101.8394 107.1536 161.4725 160.6622 109.4525 104.3484 106.943 95.8785 117.2145 121.8957 114.1313 104.7794 104.5273 105.9194 123.6845 109.7645 99.994 106.3614 103.9615 108.0795 116.892 106.3276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 18 3 20 5 5 16 18 3 20 6 7 8 9 22 27 6 7 8 9 22 27 12 10 18 26 20 26 12 10 18 26 20 26 9 8 1 1 8 2 9 8 1 1 8 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.5902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.7088 174.6087 171.6007 173.8587 171.5703 188.3402 180.3283 178.8082 179.3807 190.7814 187.8108 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 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 11 11 15 15 17 17 8 8 19 19 7 14 7 11 10 10 10 6 13 10 10 12 12 12 21 21 22 22 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 16 16 16 16 16 16 18 18 18 18 10 10 10 10 11 11 11 12 12 14 14 15 15 15 20 20 20 20 23 3 3 3 5 5 5 5 5 5 20 20 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 11 11 14 14 16 16 16 15 15 23 23 16 16 16 26 26 26 26 24 22 22 22 6 7 6 7 6 7 21 27 11 14 11 14 13 15 13 15 9 19 9 19 9 19 27 28 27 28 16 16 23 23 8 15 17 16 16 24 25 8 11 17 9 28 9 28 25 -51.8851 -173.9206 66.5754 77.0928 -45.0361 -40.9081 -163.037 -162.4954 75.3757 -158.6089 60.5344 91.8272 -18.8763 -32.2435 -142.9471 18.6061 -92.2297 141.4967 30.6609 134.8189 22.3142 34.6478 -77.8569 -96.0958 151.3995 -52.1526 66.8297 58.7503 177.7326 5.2171 115.2185 2.2242 -106.5732 -85.1005 22.3915 152.9508 9.2395 -102.6113 43.6661 -64.2162 75.845 -35.988 -163.2584 179.1316 55.57 -52.7396 -176.3012 -109.7887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 948.2791674408 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= 1.50D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 50 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00095 0.00172 0.00316 0.00452 0.00527 0.00579 0.00773 0.00870 0.00995 0.01415 0.01595 0.01684 0.02002 0.02148 0.02235 0.02395 0.02407 0.02727 0.02947 0.03176 0.03593 0.03950 0.04395 0.04752 0.04907 0.05289 0.05543 0.05722 0.06012 0.06097 0.06502 0.06661 0.07260 0.07537 0.08261 0.08590 0.08844 0.09350 0.09826 0.10180 0.10785 0.11238 0.11447 0.11770 0.12440 0.13319 0.13592 0.14118 0.14346 0.16076 0.18293 0.19348 0.20023 0.20862 0.24132 0.29837 0.33901 0.36346 0.41214 0.42976 0.44269 0.47975 0.48628 0.50561 0.50898 0.51716 0.51926 0.52699 0.54463 0.54827 0.55409 0.55453 0.55779 0.55866 0.58383 0.60208 0.65103 -2.67489605e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.71357 2.66216 2.58464 2.84420 3.32653 1.92508 1.96319 2.94033 2.81872 1.88996 3.09556 1.85082 3.38039 1.84594 1.85257 3.57679 1.83576 1.84809 3.42539 3.51828 1.81806 1.83000 1.81907 1.84632 3.45907 1.83209 1.81850 1.84373 1.81664 1.89545 1.90995 1.89567 1.98164 1.86698 1.91211 2.29449 2.00098 1.99593 1.84115 1.82732 1.84581 1.87432 2.74397 1.91758 1.83212 1.88690 2.76881 2.72657 1.81891 1.70100 1.87339 1.72152 2.10579 2.17737 2.00658 1.87668 1.84117 1.85945 2.17219 1.98947 1.75413 2.10439 1.84610 1.89547 2.12726 1.86540 3.04717 2.97376 2.93789 2.98627 2.92516 2.93002 3.28726 3.12992 3.09829 3.04854 3.27091 3.33810 -1.00719 -3.13599 1.03578 1.38451 -0.74524 -0.65831 -2.78806 -2.81329 1.34015 -2.66868 1.03735 1.73843 -0.21502 -0.41743 -2.37087 0.26766 -1.73492 2.42340 0.42083 2.50019 0.50281 0.76977 -1.22760 -1.50025 2.78556 -1.25368 2.87525 0.74432 -1.40994 -0.06263 1.89402 0.16499 -1.77904 -1.26865 0.47698 2.91148 0.13507 -1.91105 0.31213 -1.70388 1.29808 -0.54652 -2.94008 3.10250 -0.87101 -0.79006 1.51961 -2.20176 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00003 -0.00017 0.00001 -0.00002 -0.00007 0.00007 0.00000 -0.00008 -0.00001 0.00012 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00023 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00009 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00011 -0.00002 -0.00003 0.00000 -0.00005 0.00002 -0.00000 0.00017 0.00011 0.00005 0.00001 0.00024 -0.00000 -0.00006 -0.00006 0.00006 -0.00008 0.00004 0.00007 0.00024 0.00008 0.00000 0.00002 0.00006 -0.00006 -0.00010 0.00038 0.00004 -0.00007 -0.00005 0.00004 0.00002 -0.00010 -0.00005 -0.00005 0.00010 0.00001 -0.00004 0.00002 -0.00010 -0.00006 -0.00014 0.00003 -0.00016 -0.00015 -0.00017 0.00002 0.00006 0.00005 0.00009 0.00006 0.00010 0.00018 0.00024 0.00003 0.00007 0.00012 0.00015 0.00008 -0.00000 0.00005 -0.00004 -0.00001 -0.00016 0.00009 -0.00005 0.00006 -0.00009 0.00002 0.00008 0.00019 0.00025 -0.00015 -0.00015 0.00084 0.00089 0.00013 0.00003 0.00008 0.00003 -0.00013 -0.00118 -0.00134 -0.00002 0.00007 0.00004 -0.00007 -0.00017 -0.00005 -0.00015 -0.00040 -0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00000 -0.00003 -0.00005 0.00009 0.00002 -0.00008 0.00001 -0.00013 -0.00000 0.00001 0.00005 0.00000 -0.00001 -0.00010 0.00013 -0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00007 0.00000 -0.00000 0.00001 -0.00002 -0.00004 -0.00001 0.00005 0.00004 -0.00004 -0.00002 0.00003 0.00011 -0.00001 -0.00003 -0.00001 -0.00007 0.00005 0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00014 0.00014 -0.00001 -0.00007 -0.00001 -0.00000 -0.00032 -0.00003 -0.00003 0.00000 -0.00004 0.00003 -0.00008 0.00002 -0.00000 0.00002 0.00002 0.00006 -0.00003 0.00002 0.00014 0.00013 0.00014 -0.00006 -0.00007 -0.00008 -0.00010 -0.00008 -0.00010 -0.00023 -0.00018 -0.00002 0.00001 -0.00003 0.00000 -0.00004 -0.00000 -0.00004 -0.00001 -0.00006 -0.00003 0.00001 0.00004 -0.00003 0.00000 -0.00008 0.00022 -0.00008 0.00023 0.00011 0.00005 0.00002 0.00006 -0.00012 -0.00018 -0.00013 -0.00002 -0.00004 -0.00002 0.00003 0.00007 0.00009 0.00004 -0.00002 -0.00047 -0.00002 -0.00046 0.00009 -0.00002 0.00001 -0.00000 -0.00001 -0.00022 0.00001 -0.00005 -0.00012 0.00016 0.00003 -0.00015 0.00000 -0.00000 -0.00000 0.00001 0.00005 -0.00000 -0.00001 -0.00033 0.00013 -0.00001 0.00000 -0.00000 0.00002 -0.00005 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00003 0.00001 -0.00006 -0.00002 -0.00001 0.00022 0.00016 0.00001 -0.00001 0.00027 0.00010 -0.00007 -0.00010 0.00005 -0.00014 0.00008 0.00012 0.00023 0.00008 -0.00001 0.00000 -0.00008 0.00007 -0.00011 0.00031 0.00003 -0.00007 -0.00037 0.00002 -0.00001 -0.00010 -0.00009 -0.00003 0.00002 0.00004 -0.00005 0.00004 -0.00008 0.00000 -0.00017 0.00005 -0.00002 -0.00002 -0.00003 -0.00004 -0.00001 -0.00003 -0.00000 -0.00003 -0.00000 -0.00005 0.00006 0.00002 0.00008 0.00009 0.00015 0.00005 -0.00001 0.00001 -0.00005 -0.00007 -0.00019 0.00011 -0.00001 0.00003 -0.00009 -0.00006 0.00030 0.00012 0.00048 -0.00004 -0.00009 0.00086 0.00095 0.00001 -0.00015 -0.00005 0.00001 -0.00017 -0.00120 -0.00131 0.00005 0.00016 0.00009 -0.00009 -0.00064 -0.00006 -0.00061 -0.00031 2.71356 2.66217 2.58463 2.84420 3.32631 1.92509 1.96314 2.94021 2.81888 1.88999 3.09541 1.85082 3.38039 1.84594 1.85258 3.57684 1.83576 1.84807 3.42507 3.51841 1.81805 1.83000 1.81907 1.84634 3.45902 1.83210 1.81850 1.84373 1.81664 1.89545 1.90995 1.89567 1.98164 1.86697 1.91212 2.29453 2.00096 1.99590 1.84117 1.82726 1.84579 1.87431 2.74420 1.91773 1.83212 1.88689 2.76908 2.72668 1.81884 1.70091 1.87344 1.72137 2.10588 2.17749 2.00680 1.87677 1.84116 1.85945 2.17211 1.98954 1.75402 2.10470 1.84613 1.89540 2.12689 1.86542 3.04716 2.97366 2.93779 2.98624 2.92518 2.93006 3.28721 3.12997 3.09822 3.04855 3.27074 3.33816 -1.00720 -3.13602 1.03576 1.38447 -0.74525 -0.65834 -2.78807 -2.81331 1.34015 -2.66873 1.03740 1.73844 -0.21494 -0.41734 -2.37072 0.26771 -1.73492 2.42341 0.42078 2.50012 0.50262 0.76988 -1.22761 -1.50021 2.78548 -1.25374 2.87555 0.74444 -1.40946 -0.06267 1.89392 0.16585 -1.77809 -1.26865 0.47683 2.91143 0.13508 -1.91121 0.31093 -1.70519 1.29812 -0.54636 -2.93999 3.10241 -0.87165 -0.79013 1.51900 -2.20207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001624 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.337456e-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 1 1 1 1 3 5 5 6 7 8 8 9 9 10 10 11 12 12 14 15 16 18 20 20 20 23 23 26 26 2 3 4 5 22 6 7 12 10 16 18 18 26 11 14 16 13 15 23 16 17 19 21 22 27 24 25 27 28 1.436 1.4088 1.3677 1.5051 1.7603 1.0187 1.0389 1.556 1.4916 1.0001 1.6381 0.9794 1.7888 0.9768 0.9803 1.8928 0.9714 0.978 1.8126 1.8618 0.9621 0.9684 0.9626 0.977 1.8305 0.9695 0.9623 0.9757 0.9613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 10 12 8 8 8 11 11 15 8 8 9 21 21 22 14 14 24 9 9 27 1 1 1 1 1 1 3 5 5 5 10 10 10 11 12 12 12 14 15 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 22 6 7 7 11 14 14 16 13 15 15 23 16 11 15 17 15 17 17 9 19 19 22 27 27 24 25 25 27 28 28 108.6013 109.4319 108.6141 113.5394 106.97 109.5557 131.4644 114.6477 114.3586 105.4903 104.6978 105.757 107.3905 157.2181 109.8691 104.9725 108.1113 158.641 156.221 104.2156 97.4603 107.3375 98.6356 120.653 124.7541 114.9685 107.5261 105.4914 106.5384 124.4574 113.9881 100.5044 120.5729 105.7736 108.6027 121.8833 106.8797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 18 3 20 5 5 16 18 3 6 7 8 9 22 27 6 7 8 9 22 12 10 18 26 20 26 12 10 18 26 20 9 8 1 1 8 2 9 8 1 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.5902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.3839 168.3284 171.1005 167.5995 167.878 188.346 179.3315 177.5192 174.6687 187.4091 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 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 11 11 15 15 17 17 8 8 19 19 7 14 7 11 10 10 10 6 13 10 10 12 12 12 21 21 22 22 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 16 16 16 16 16 16 18 18 18 18 10 10 10 10 11 11 11 12 12 14 14 15 15 15 20 20 20 20 3 3 3 5 5 5 5 5 5 20 20 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 11 11 14 14 16 16 16 15 15 23 23 16 16 16 26 26 26 26 22 22 22 6 7 6 7 6 7 21 27 11 14 11 14 13 15 13 15 9 19 9 19 9 19 27 28 27 28 16 16 23 23 8 15 17 16 16 24 25 8 11 17 9 28 9 28 -57.7075 -179.6792 59.346 79.3268 -42.6992 -37.7183 -159.7442 -161.1894 76.7847 -152.9043 59.4355 99.6044 -12.3195 -23.917 -135.841 15.3359 -99.4033 138.8507 24.1115 143.2504 28.809 44.1048 -70.3365 -85.9577 159.6009 -71.8306 164.7396 42.6464 -80.7835 -3.5884 108.5192 9.4531 -101.9315 -72.6885 27.329 166.8154 7.7391 -109.495 17.8838 -97.6249 74.3744 -31.3134 -168.4542 177.7602 -49.9054 -45.2674 87.067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0297628347 0 0 0 0 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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-972.8914 -771.8815 -62.0937 -55.4793 37.0223 62.4303 -25.7676 19.9452 -470.0074 -496.6152 -301.6350 -13.9434 -30.9689 -13.8567 0 0 0 0 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:.7406,-1.4538,-.1808;.6374,-.4228,-1.1749;-.4645,-2.1831,-.1629;1.8415,-2.224,-.4367;.8821,-.8059,1.1703;.0095,-.4677,1.5728;1.5299,.006,1.1905;-.5125,2.5124,.173;-1.8796,1.6531,-1.3729;2.2586,1.3071,1.1572;1.5553,1.985,1.1522;-1.2423,.283,2.1116;-2.0349,-.0106,1.6327;2.704,1.3405,.2846;-1.0863,1.2235,1.8933;-.2093,2.6686,1.1132;-.3822,3.5921,1.3205;-.9434,1.9303,-1.2963;-.4226,1.1298,-1.457;-2.9448,-1.2146,.3799;-3.5328,-1.8857,.7411;-2.129,-1.6776,.1066;3.1366,.862,-1.4094;2.3862,.2885,-1.6282;3.9252,.3389,-1.584;-3.5174,.9396,-1.2818;-3.468,.1116,-.7682;-4.0326,.7485,-2.0706; 0.000000 1.435962 0.000000 1.408754 2.310220 0.000000 1.367732 2.288990 2.322568 0.000000 1.505088 2.388929 2.342559 2.348207 0.000000 2.140535 2.818920 2.485928 3.237104 1.018706 0.000000 2.152755 2.564335 3.256019 2.778087 1.038876 1.637780 0.000000 4.174434 3.428452 4.707745 5.324140 3.735020 3.333606 3.389484 0.000000 4.235521 3.268586 4.264205 5.454855 4.487947 4.091917 4.572611 2.235420 0.000000 3.422992 3.325632 4.619468 3.896565 2.521823 2.895022 1.491604 3.178075 4.862682 0.000000 3.776967 3.472080 4.814760 4.507996 2.870962 2.929534 1.979506 2.347872 4.276018 0.976830 0.000000 3.493355 3.851302 3.443849 4.721123 2.566104 1.555958 2.934384 3.043128 3.797974 3.770406 3.412286 0.000000 3.615952 3.897910 3.226485 4.920186 3.058628 2.095748 3.592203 3.288437 3.438832 4.516248 4.135532 0.971443 0.000000 3.446676 3.083906 4.759808 3.737651 2.951453 3.491395 1.995027 3.425137 4.884091 0.980339 1.577243 4.475488 5.108859 0.000000 3.848034 3.885294 4.027368 5.087856 2.918149 2.040512 2.969987 2.224869 3.388541 3.425932 2.847284 0.977965 1.578221 4.119258 0.000000 4.423905 3.938159 5.023245 5.526825 3.642338 3.177406 3.181255 1.000124 3.162544 2.818872 1.892756 2.784795 3.283457 3.307228 1.861792 0.000000 5.382842 4.835855 5.963199 6.469872 4.578526 4.086438 4.066074 1.580918 3.640829 3.495934 2.522877 3.509305 3.975912 3.958207 2.536534 0.962074 0.000000 3.941116 2.837336 4.293527 5.074741 4.111383 3.858811 4.000541 1.638102 0.979410 4.081745 3.498744 3.796917 3.679364 4.018750 3.270171 2.624809 3.150200 0.000000 3.107565 1.900974 3.556977 4.173206 3.514579 3.452351 3.476316 2.139296 1.550384 3.748946 3.383978 3.758159 3.666921 3.585169 3.416753 3.003231 3.711966 0.968396 0.000000 3.735486 3.984498 2.717445 4.959275 3.928969 3.272385 4.708495 4.455240 3.525726 5.834219 5.575311 2.853029 1.961356 6.200534 3.418874 4.806253 5.527667 4.087287 3.902795 0.000000 4.393041 4.816812 3.212521 5.512272 4.565273 3.905164 5.423276 5.365459 4.441320 6.626267 6.406227 3.439159 2.560205 7.036693 4.120700 5.650330 6.345669 5.041660 4.857807 0.962611 0.000000 2.892651 3.296898 1.760324 4.044587 3.310306 2.861239 4.170983 4.491477 3.653043 5.409534 5.299198 2.941113 2.262022 5.700764 3.563147 4.856769 5.682766 4.048566 3.638414 0.977029 1.554557 0.000000 3.551475 2.819901 4.877948 3.485227 3.810467 4.521123 3.173889 4.306247 5.078343 2.748932 3.213013 5.648682 6.063032 1.812640 5.373239 4.563153 5.223767 4.219034 3.569620 6.670613 7.526994 6.039387 0.000000 2.799679 1.941548 4.047481 2.833545 3.360283 4.057909 2.959357 4.073333 4.485979 2.968544 3.361364 5.210721 5.501680 2.205985 5.033203 4.462769 5.222253 3.727107 2.937067 5.891560 6.736076 5.221243 0.969502 0.000000 3.914597 3.399617 5.258267 3.496622 4.261134 5.093992 3.680476 5.244469 5.955478 3.351028 3.976551 6.353253 6.781756 2.446661 6.163566 5.458625 6.129704 5.130155 4.421028 7.312104 8.122613 6.601323 0.962310 1.540520 0.000000 5.007153 4.373749 4.508185 6.280201 5.330624 4.750641 5.697341 3.690511 1.788828 6.280623 5.722708 4.137889 3.405154 6.428112 4.009085 4.435023 4.861777 2.758184 3.105578 2.780251 3.474863 3.271857 6.655706 5.949458 7.472952 0.000000 4.528619 4.159974 3.827964 5.810023 4.850088 4.231914 5.369114 3.922395 2.294629 6.158803 5.694845 3.643637 2.798745 6.380682 3.740713 4.549478 5.098879 3.156097 3.284200 1.830463 2.504217 2.399861 6.678015 5.919680 7.441614 0.975660 0.000000 5.586149 4.897188 4.996494 6.783106 6.088842 5.576035 6.490591 4.531722 2.437346 7.092949 6.568075 5.049045 4.275684 7.160958 4.961807 5.333049 5.736782 3.397016 3.681539 3.322963 3.885147 3.774871 7.200518 6.450388 7.983180 0.961326 1.555873 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:.8645,-1.4967,-.0456;.7407,-.5498,-1.118;-.3083,-2.2755,.0039;2.0031,-2.2343,-.219;.946,-.7423,1.2543;.0504,-.4138,1.6117;1.5577,.0968,1.2251;-.5657,2.4251,-.0236;-1.8576,1.3908,-1.5262;2.2305,1.4228,1.1066;1.499,2.0663,1.0351;-1.2449,.3192,2.0655;-2.0126,-.045,1.5947;2.6946,1.4097,.2432;-1.1242,1.2463,1.7788;-.2918,2.6657,.9078;-.5091,3.5936,1.0398;-.9362,1.7144,-1.4522;-.378,.9281,-1.5402;-2.8401,-1.3801,.42;-3.4072,-2.0474,.8197;-1.9989,-1.8257,.1997;3.1873,.8236,-1.3997;2.4676,.2022,-1.5889;4.0016,.3244,-1.5175;-3.465,.6139,-1.4139;-3.3924,-.1697,-.8371;-3.9527,.3406,-2.196; 0.6407176 0.4678049 0.3852896 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= 371 371 371 371 371 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= 1.46D-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 -1.87549088e+00 6.07406315e-01 4.25484303e-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 0.000762192 -0.001580827 0.003174988 -0.000505222 0.009455419 -0.004786686 -0.007375126 -0.002330828 0.001894795 0.007622337 -0.002081743 -0.000991127 0.000270970 0.001069161 0.002696454 0.002801398 -0.001718959 -0.002312922 -0.002464622 -0.003323833 -0.000928815 -0.000910757 0.000931525 -0.001124586 -0.000944933 -0.000486704 -0.000929642 0.001291116 0.000810227 0.001547416 -0.001734864 0.001869288 -0.000212144 0.000301881 -0.000452923 0.001740977 -0.003405967 -0.000630472 -0.001260371 0.001194331 0.001396981 -0.001292229 -0.000379454 0.001884038 -0.000449786 0.002870539 -0.002897756 0.002705890 -0.000521676 0.003340462 0.000810218 0.000023161 0.002021139 0.000527838 0.003169236 -0.003982459 -0.001633126 0.000261794 0.004411714 0.000522728 -0.002234104 -0.002448832 0.000694582 0.003410021 -0.002878472 -0.001114521 0.000662683 0.003086157 0.002400637 -0.004760103 -0.002519243 -0.002085227 0.002697455 -0.002909214 -0.000451357 0.002357799 0.001476362 -0.002353777 -0.000498376 -0.002883212 0.002667923 -0.003961711 0.001373003 0.000541872 0.009455419 0.002606170 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.512549912398 -936.512550133972 -0.000000221573 -936.512550132704 0.000000001268 -936.512550137594 -0.000000004890 -936.512550137653 -0.000000000060 -936.512550137664 -0.000000000010 -936.512550138 6 9.336489682279e+02 -4.123445111070e+03 1.302010542109e+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) PT33433.500S Fri May 5 10:59:45 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 0.956434 -0.435339 -0.399742 -0.342957 -0.839429 0.516776 0.471639 0.423352 0.408044 -0.685163 0.354040 -0.658847 0.336725 0.401925 0.359515 -0.770115 0.307797 -0.629265 0.268824 -0.636871 0.301009 0.294123 -0.530003 0.272752 0.261409 -0.642732 0.368312 0.267788 -0.00000 -24.66478 -24.66399 -24.64451 -19.17315 -19.17301 -19.14865 -19.14651 -19.14551 -19.14498 -19.13765 -19.12848 -6.87851 -1.21673 -1.17707 -1.16689 -1.07613 -1.06302 -1.04223 -1.03818 -1.03650 -1.03070 -1.02067 -1.01278 -0.60674 -0.59024 -0.58662 -0.56962 -0.56515 -0.56281 -0.55719 -0.55138 -0.54921 -0.53442 -0.51580 -0.50754 -0.45417 -0.45166 -0.44666 -0.43558 -0.42899 -0.42234 -0.41567 -0.41370 -0.40964 -0.39601 -0.39252 -0.38819 -0.38225 -0.37698 -0.36724 -0.34910 -0.34268 -0.34198 -0.33969 -0.33225 -0.32740 -0.02210 -0.00084 0.01666 0.02437 0.04713 0.05131 0.06562 0.07023 0.08637 0.09237 0.09853 0.11239 0.11642 0.12325 0.12851 0.13512 0.14176 0.14338 0.14953 0.15290 0.16469 0.16724 0.17681 0.18007 0.18616 0.18954 0.19943 0.20432 0.21284 0.21650 0.21795 0.22094 0.22407 0.23220 0.23880 0.24443 0.24944 0.25461 0.25727 0.26927 0.27361 0.27531 0.28143 0.28341 0.29055 0.29300 0.30140 0.30205 0.30756 0.31864 0.32162 0.32902 0.34814 0.34854 0.36169 0.37267 0.37732 0.38917 0.39763 0.41014 0.43157 0.44235 0.45642 0.46465 0.47671 0.48004 0.49316 0.50199 0.51145 0.52180 0.53851 0.53953 0.54588 0.54883 0.56517 0.56954 0.57796 0.58425 0.59363 0.60434 0.61495 0.62818 0.63351 0.65677 0.65887 0.66850 0.67833 0.79668 0.91321 0.92326 0.93475 0.94992 0.95697 0.97185 0.97523 0.98754 0.99007 0.99898 1.01143 1.02214 1.02412 1.03666 1.03990 1.04313 1.05276 1.05894 1.06619 1.07578 1.08692 1.09584 1.12953 1.13610 1.13920 1.17496 1.21758 1.23286 1.24856 1.25997 1.26780 1.27194 1.29210 1.29919 1.30952 1.31342 1.32423 1.33219 1.33710 1.34764 1.35667 1.36921 1.38031 1.38815 1.39414 1.41154 1.42361 1.42724 1.43739 1.44225 1.44462 1.46201 1.47782 1.49034 1.50020 1.51095 1.52573 1.54311 1.55588 1.55676 1.57360 1.59381 1.60654 1.60954 1.64106 1.64953 1.68253 1.70393 1.71980 1.72546 1.74012 1.74934 1.75709 1.76499 1.81884 1.83644 1.85108 1.97516 1.98686 2.00426 2.00780 2.01652 2.03035 2.07950 2.13071 2.14935 2.16912 2.20250 2.22020 2.24965 2.25293 2.26484 2.28116 2.30159 2.31852 2.35139 2.37451 2.38629 2.41534 2.44359 2.47121 2.48389 2.49530 2.52461 2.62553 2.63612 2.65756 2.66560 2.69236 2.70777 2.73080 2.73338 2.75875 2.83065 2.86130 2.88049 3.05995 3.06352 3.09245 3.09289 3.10954 3.11346 3.11591 3.13203 3.13836 3.14518 3.15657 3.18009 3.18754 3.19546 3.23332 3.26421 3.28957 3.29750 3.29827 3.30875 3.31488 3.33188 3.34270 3.44584 3.61991 3.66412 3.68644 3.69311 3.69866 3.71059 3.73932 3.77040 3.78917 3.79825 3.80523 3.81186 3.83133 3.83906 3.86564 3.87183 3.87765 3.88526 3.89384 3.90150 3.91462 3.92885 3.93178 3.95033 3.97411 4.07604 4.23177 4.25344 4.37806 4.64853 4.65879 4.95447 4.98236 4.98550 4.98656 4.99298 5.01114 5.04144 5.10235 5.32781 5.34861 5.36424 5.37592 5.40477 5.43345 5.45828 5.54477 5.61663 5.62681 5.64226 5.65259 5.65576 5.68681 5.69688 5.73816 6.33028 6.33280 6.36069 6.40577 6.42798 6.46459 6.53368 6.64474 6.66484 14.56297 49.84629 49.85969 49.87192 49.88209 49.89996 49.92385 49.94136 49.96797 66.82357 66.84032 66.85385 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 0.984015 -0.450765 -0.420974 -0.309951 -0.832012 0.513120 0.478132 0.397995 0.397141 -0.666364 0.353489 -0.640785 0.332365 0.383183 0.343797 -0.744808 0.314965 -0.637207 0.274299 -0.654196 0.301995 0.305441 -0.569104 0.283706 0.270612 -0.665013 0.374656 0.282268 -0.00000 -1.57012282e+00 2.46243840e-01 -3.15010604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9909 0.6259 -0.8007 4.1182 -59.0912 -73.4420 -78.1972 8.6099 -1.7860 3.8715 11.1523 -3.1986 -7.9537 8.6099 -1.7860 3.8715 -21.0288 38.1337 -28.6421 -37.1911 -42.2137 -35.8894 -18.3123 -14.3950 25.7166 3.7340 -1424.6582 -959.0311 -711.4352 108.6513 -29.3149 34.2980 58.1783 51.2000 17.5235 -489.0170 -334.4537 -310.2090 -8.9622 -31.0829 -13.9272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5125501 3.588E-9 7.262E-6 8.7857424,-3.3764509,-5.4092915,6.0565348,-1.0341584,3.0057331 C01 [X(B1F3H16O8)] -1.5636652 0.3368802 -0.2581015 -0.000013730 -0.000001411 -0.000014207 0.000003246 -0.000002444 0.000005266 0.000000394 0.000001112 0.000003462 0.000006032 -0.000000610 -0.000001238 0.000002015 0.000010409 0.000006565 0.000001162 0.000001120 -0.000000088 -0.000006782 -0.000009891 -0.000001875 -0.000008196 -0.000000587 -0.000017219 -0.000004057 -0.000001287 -0.000000624 0.000006335 0.000020507 0.000010282 -0.000007619 -0.000011232 -0.000001331 -0.000001860 -0.000000971 0.000005843 -0.000005341 0.000002436 -0.000000601 0.000004812 -0.000016058 -0.000009029 0.000011723 -0.000016502 -0.000007495 0.000006043 0.000012413 0.000021392 -0.000001173 0.000002446 -0.000005568 -0.000002203 0.000005608 0.000004929 0.000001951 -0.000002885 -0.000001488 0.000001843 0.000012138 0.000001559 -0.000005021 -0.000002102 -0.000002822 0.000011039 -0.000012859 -0.000002917 0.000001014 0.000005160 0.000006751 -0.000002390 -0.000000637 0.000000601 -0.000000010 0.000001892 -0.000001697 0.000004531 -0.000006548 0.000006534 -0.000006290 0.000004933 0.000002113 0.000002534 0.000005852 -0.000007099 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:.7406,-1.4538,-.1808;.6374,-.4228,-1.1749;-.4645,-2.1831,-.1629;1.8415,-2.224,-.4367;.8821,-.8059,1.1703;.0095,-.4677,1.5728;1.5299,.006,1.1905;-.5125,2.5124,.173;-1.8796,1.6531,-1.3729;2.2586,1.3071,1.1572;1.5553,1.985,1.1522;-1.2423,.283,2.1116;-2.0349,-.0106,1.6327;2.704,1.3405,.2846;-1.0863,1.2235,1.8933;-.2093,2.6686,1.1132;-.3822,3.5921,1.3205;-.9434,1.9303,-1.2963;-.4226,1.1298,-1.457;-2.9448,-1.2146,.3799;-3.5328,-1.8857,.7411;-2.129,-1.6776,.1066;3.1366,.862,-1.4094;2.3862,.2885,-1.6282;3.9252,.3389,-1.584;-3.5174,.9396,-1.2818;-3.4681,.1116,-.7682;-4.0326,.7485,-2.0706; Gaussian 16 GINC-CIBELES2-150 LAMSABHI Optimization 8h2O-BF3/ CONF49 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:.7406,-1.4538,-.1808;.6374,-.4228,-1.1749;-.4645,-2.1831,-.1629;1.8415,-2.224,-.4367;.8821,-.8059,1.1703;.0095,-.4677,1.5728;1.5299,.006,1.1905;-.5125,2.5124,.173;-1.8796,1.6531,-1.3729;2.2586,1.3071,1.1572;1.5553,1.985,1.1522;-1.2423,.283,2.1116;-2.0349,-.0106,1.6327;2.704,1.3405,.2846;-1.0863,1.2235,1.8933;-.2093,2.6686,1.1132;-.3822,3.5921,1.3205;-.9434,1.9303,-1.2963;-.4226,1.1298,-1.457;-2.9448,-1.2146,.3799;-3.5328,-1.8857,.7411;-2.129,-1.6776,.1066;3.1366,.862,-1.4094;2.3862,.2885,-1.6282;3.9252,.3389,-1.584;-3.5174,.9396,-1.2818;-3.468,.1116,-.7682;-4.0326,.7485,-2.0706; Optimization 8h2O-BF3/ CONF49 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/CONF49/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 1 1 1 1 3 5 5 6 7 8 8 9 9 10 10 11 12 12 14 15 16 18 20 20 20 23 23 26 26 2 3 4 5 22 6 7 12 10 16 18 18 26 11 14 16 13 15 23 16 17 19 21 22 27 24 25 27 28 1.436 1.4088 1.3677 1.5051 1.7603 1.0187 1.0389 1.556 1.4916 1.0001 1.6381 0.9794 1.7888 0.9768 0.9803 1.8928 0.9714 0.978 1.8126 1.8618 0.9621 0.9684 0.9626 0.977 1.8305 0.9695 0.9623 0.9757 0.9613 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 11 10 6 6 13 10 12 8 8 8 11 11 15 8 8 9 21 21 22 14 14 24 9 9 27 1 1 1 1 1 1 3 5 5 5 10 10 10 11 12 12 12 14 15 16 16 16 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 22 6 7 7 11 14 14 16 13 15 15 23 16 11 15 17 15 17 17 9 19 19 22 27 27 24 25 25 27 28 28 108.6013 109.4319 108.6141 113.5394 106.97 109.5557 131.4644 114.6477 114.3586 105.4903 104.6978 105.757 107.3905 157.2181 109.8691 104.9725 108.1113 158.641 156.221 104.2156 97.4603 107.3375 98.6356 120.653 124.7541 114.9685 107.5261 105.4914 106.5384 124.4574 113.9881 100.5044 120.5729 105.7736 108.6027 121.8833 106.8797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 18 3 20 5 5 16 18 3 20 6 7 8 9 22 27 6 7 8 9 22 27 12 10 18 26 20 26 12 10 18 26 20 26 9 8 1 1 8 2 9 8 1 1 8 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.5902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.3839 168.3284 171.1005 167.5995 167.878 188.346 179.3315 177.5192 174.6687 187.4091 191.2592 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 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 11 11 15 15 17 17 8 8 19 19 7 14 7 11 10 10 10 6 13 10 10 12 12 12 21 21 22 22 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 16 16 16 16 16 16 18 18 18 18 10 10 10 10 11 11 11 12 12 14 14 15 15 15 20 20 20 20 23 3 3 3 5 5 5 5 5 5 20 20 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 11 11 14 14 16 16 16 15 15 23 23 16 16 16 26 26 26 26 24 22 22 22 6 7 6 7 6 7 21 27 11 14 11 14 13 15 13 15 9 19 9 19 9 19 27 28 27 28 16 16 23 23 8 15 17 16 16 24 25 8 11 17 9 28 9 28 25 -57.7075 -179.6792 59.346 79.3268 -42.6992 -37.7183 -159.7442 -161.1894 76.7847 -152.9043 59.4355 99.6044 -12.3195 -23.917 -135.841 15.3359 -99.4033 138.8507 24.1115 143.2504 28.809 44.1048 -70.3365 -85.9577 159.6009 -71.8306 164.7396 42.6464 -80.7835 -3.5884 108.5192 9.4531 -101.9315 -72.6885 27.329 166.8154 7.7391 -109.495 17.8838 -97.6249 74.3744 -31.3134 -168.4542 177.7602 -49.9054 -45.2674 87.067 -126.1515 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00061 0.00064 0.00086 0.00117 0.00225 0.00272 0.00353 0.00409 0.00474 0.00502 0.00603 0.00680 0.00760 0.00825 0.00921 0.00956 0.01037 0.01117 0.01203 0.01274 0.01400 0.01488 0.01550 0.01713 0.01794 0.01934 0.01995 0.02081 0.02240 0.02411 0.02589 0.02635 0.02672 0.02940 0.03120 0.03303 0.03502 0.03674 0.04028 0.04711 0.05635 0.06132 0.06431 0.06580 0.07271 0.07407 0.07919 0.08221 0.08589 0.09497 0.10325 0.11405 0.13192 0.15158 0.19267 0.24055 0.25962 0.27855 0.28531 0.35610 0.38025 0.40613 0.42102 0.45174 0.46996 0.47207 0.47974 0.48610 0.49369 0.49949 0.50484 0.51138 0.53822 0.53985 0.54009 0.54257 0.54710 Angle between quadratic step and forces= 73.39 degrees. 1 2 0.00070200 0.00000087 0.00000060 0.00000004 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 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 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 2.71357 2.66216 2.58464 2.84420 3.32653 1.92508 1.96319 2.94033 2.81872 1.88996 3.09556 1.85082 3.38039 1.84594 1.85257 3.57679 1.83576 1.84809 3.42539 3.51828 1.81806 1.83000 1.81907 1.84632 3.45907 1.83209 1.81850 1.84373 1.81664 1.89545 1.90995 1.89567 1.98164 1.86698 1.91211 2.29449 2.00098 1.99593 1.84115 1.82732 1.84581 1.87432 2.74397 1.91758 1.83212 1.88690 2.76881 2.72657 1.81891 1.70100 1.87339 1.72152 2.10579 2.17737 2.00658 1.87668 1.84117 1.85945 2.17219 1.98947 1.75413 2.10439 1.84610 1.89547 2.12726 1.86540 3.04717 2.97376 2.93789 2.98627 2.92516 2.93002 3.28726 3.12992 3.09829 3.04854 3.27091 3.33810 -1.00719 -3.13599 1.03578 1.38451 -0.74524 -0.65831 -2.78806 -2.81329 1.34015 -2.66868 1.03735 1.73843 -0.21502 -0.41743 -2.37087 0.26766 -1.73492 2.42340 0.42083 2.50019 0.50281 0.76977 -1.22760 -1.50025 2.78556 -1.25368 2.87525 0.74432 -1.40994 -0.06263 1.89402 0.16499 -1.77904 -1.26865 0.47698 2.91148 0.13507 -1.91105 0.31213 -1.70388 1.29808 -0.54652 -2.94008 3.10250 -0.87101 -0.79006 1.51961 -2.20176 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00000 0.00008 -0.00010 0.00001 -0.00009 -0.00007 0.00036 0.00006 -0.00018 0.00003 -0.00042 0.00001 0.00003 -0.00015 0.00001 -0.00000 -0.00056 0.00000 0.00000 0.00000 0.00001 0.00003 0.00006 0.00001 -0.00001 -0.00000 0.00001 0.00004 0.00001 -0.00003 0.00003 -0.00003 -0.00002 -0.00028 -0.00008 -0.00002 -0.00006 -0.00016 -0.00025 -0.00010 0.00069 0.00003 -0.00021 -0.00005 0.00051 0.00078 0.00015 -0.00001 -0.00003 -0.00071 0.00014 0.00044 0.00000 -0.00007 -0.00002 -0.00001 -0.00066 0.00047 0.00008 0.00076 0.00009 -0.00006 -0.00072 0.00007 -0.00016 -0.00020 -0.00007 0.00011 -0.00017 -0.00012 0.00010 -0.00003 -0.00001 0.00032 -0.00002 0.00013 0.00066 0.00059 0.00063 -0.00037 -0.00020 -0.00038 -0.00021 -0.00038 -0.00021 -0.00063 -0.00023 -0.00042 -0.00013 -0.00019 0.00010 0.00006 0.00026 -0.00012 0.00007 -0.00050 -0.00041 0.00024 0.00033 -0.00024 -0.00015 -0.00007 0.00050 -0.00009 0.00047 0.00015 -0.00025 0.00265 0.00299 -0.00006 -0.00025 -0.00024 0.00036 0.00046 -0.00333 -0.00387 -0.00019 -0.00022 -0.00002 -0.00017 -0.00119 -0.00031 -0.00133 -0.00093 -0.00003 -0.00002 -0.00000 0.00008 -0.00010 0.00001 -0.00009 -0.00007 0.00036 0.00006 -0.00018 0.00003 -0.00042 0.00001 0.00003 -0.00015 0.00001 -0.00000 -0.00056 0.00000 0.00000 0.00000 0.00001 0.00003 0.00006 0.00001 -0.00001 -0.00000 0.00001 0.00004 0.00001 -0.00003 0.00003 -0.00003 -0.00002 -0.00028 -0.00008 -0.00002 -0.00006 -0.00016 -0.00025 -0.00010 0.00069 0.00003 -0.00021 -0.00005 0.00051 0.00078 0.00015 -0.00002 -0.00003 -0.00071 0.00014 0.00044 0.00000 -0.00007 -0.00002 -0.00001 -0.00066 0.00047 0.00008 0.00076 0.00009 -0.00006 -0.00072 0.00007 -0.00016 -0.00020 -0.00007 0.00011 -0.00017 -0.00012 0.00010 -0.00003 -0.00001 0.00032 -0.00002 0.00013 0.00066 0.00059 0.00063 -0.00037 -0.00020 -0.00038 -0.00021 -0.00038 -0.00021 -0.00063 -0.00023 -0.00042 -0.00013 -0.00019 0.00010 0.00006 0.00026 -0.00012 0.00007 -0.00050 -0.00041 0.00024 0.00033 -0.00024 -0.00015 -0.00007 0.00050 -0.00009 0.00047 0.00015 -0.00025 0.00265 0.00299 -0.00006 -0.00025 -0.00024 0.00036 0.00046 -0.00333 -0.00387 -0.00019 -0.00022 -0.00002 -0.00017 -0.00119 -0.00031 -0.00133 -0.00093 2.71355 2.66214 2.58464 2.84428 3.32643 1.92508 1.96311 2.94026 2.81908 1.89002 3.09538 1.85085 3.37998 1.84595 1.85260 3.57664 1.83577 1.84808 3.42483 3.51828 1.81806 1.83000 1.81908 1.84635 3.45913 1.83210 1.81849 1.84373 1.81665 1.89549 1.90996 1.89565 1.98166 1.86694 1.91209 2.29421 2.00090 1.99592 1.84109 1.82716 1.84555 1.87421 2.74466 1.91761 1.83191 1.88685 2.76932 2.72735 1.81906 1.70099 1.87336 1.72080 2.10593 2.17781 2.00658 1.87661 1.84115 1.85944 2.17153 1.98994 1.75421 2.10515 1.84619 1.89542 2.12654 1.86547 3.04701 2.97356 2.93781 2.98637 2.92499 2.92990 3.28736 3.12989 3.09828 3.04887 3.27089 3.33824 -1.00653 -3.13540 1.03641 1.38415 -0.74544 -0.65869 -2.78827 -2.81367 1.33994 -2.66931 1.03711 1.73801 -0.21515 -0.41762 -2.37077 0.26772 -1.73466 2.42328 0.42090 2.49969 0.50241 0.77001 -1.22728 -1.50049 2.78541 -1.25375 2.87575 0.74423 -1.40947 -0.06248 1.89377 0.16764 -1.77605 -1.26872 0.47673 2.91124 0.13543 -1.91059 0.30880 -1.70775 1.29789 -0.54674 -2.94010 3.10233 -0.87220 -0.79038 1.51828 -2.20269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.003821 0.000702 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.573320e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 951.3030962293 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) -0.0300456338 0.000000 1.435962 0.000000 1.408754 2.310220 0.000000 1.367732 2.288990 2.322568 0.000000 1.505088 2.388929 2.342559 2.348207 0.000000 2.140535 2.818920 2.485928 3.237104 1.018706 0.000000 2.152755 2.564335 3.256019 2.778087 1.038876 1.637780 0.000000 4.174434 3.428452 4.707745 5.324140 3.735020 3.333606 3.389484 0.000000 4.235521 3.268586 4.264205 5.454855 4.487947 4.091917 4.572611 2.235420 0.000000 3.422992 3.325632 4.619468 3.896565 2.521823 2.895022 1.491604 3.178075 4.862682 0.000000 3.776967 3.472080 4.814760 4.507996 2.870962 2.929534 1.979506 2.347872 4.276018 0.976830 0.000000 3.493355 3.851302 3.443849 4.721123 2.566104 1.555958 2.934384 3.043128 3.797974 3.770406 3.412286 0.000000 3.615952 3.897910 3.226485 4.920186 3.058628 2.095748 3.592203 3.288437 3.438832 4.516248 4.135532 0.971443 0.000000 3.446676 3.083906 4.759808 3.737651 2.951453 3.491395 1.995027 3.425137 4.884091 0.980339 1.577243 4.475488 5.108859 0.000000 3.848034 3.885294 4.027368 5.087856 2.918149 2.040512 2.969987 2.224869 3.388541 3.425932 2.847284 0.977965 1.578221 4.119258 0.000000 4.423905 3.938159 5.023245 5.526825 3.642338 3.177406 3.181255 1.000124 3.162544 2.818872 1.892756 2.784795 3.283457 3.307228 1.861792 0.000000 5.382842 4.835855 5.963199 6.469872 4.578526 4.086438 4.066074 1.580918 3.640829 3.495934 2.522877 3.509305 3.975912 3.958207 2.536534 0.962074 0.000000 3.941116 2.837336 4.293527 5.074741 4.111383 3.858811 4.000541 1.638102 0.979410 4.081745 3.498744 3.796917 3.679364 4.018750 3.270171 2.624809 3.150200 0.000000 3.107565 1.900974 3.556977 4.173206 3.514579 3.452351 3.476316 2.139296 1.550384 3.748946 3.383978 3.758159 3.666921 3.585169 3.416753 3.003231 3.711966 0.968396 0.000000 3.735486 3.984498 2.717445 4.959275 3.928969 3.272385 4.708495 4.455240 3.525726 5.834219 5.575311 2.853029 1.961356 6.200534 3.418874 4.806253 5.527667 4.087287 3.902795 0.000000 4.393041 4.816812 3.212521 5.512272 4.565273 3.905164 5.423276 5.365459 4.441320 6.626267 6.406227 3.439159 2.560205 7.036693 4.120700 5.650330 6.345669 5.041660 4.857807 0.962611 0.000000 2.892651 3.296898 1.760324 4.044587 3.310306 2.861239 4.170983 4.491477 3.653043 5.409534 5.299198 2.941113 2.262022 5.700764 3.563147 4.856769 5.682766 4.048566 3.638414 0.977029 1.554557 0.000000 3.551475 2.819901 4.877948 3.485227 3.810467 4.521123 3.173889 4.306247 5.078343 2.748932 3.213013 5.648682 6.063032 1.812640 5.373239 4.563153 5.223767 4.219034 3.569620 6.670613 7.526994 6.039387 0.000000 2.799679 1.941548 4.047481 2.833545 3.360283 4.057909 2.959357 4.073333 4.485979 2.968544 3.361364 5.210721 5.501680 2.205985 5.033203 4.462769 5.222253 3.727107 2.937067 5.891560 6.736076 5.221243 0.969502 0.000000 3.914597 3.399617 5.258267 3.496622 4.261134 5.093992 3.680476 5.244469 5.955478 3.351028 3.976551 6.353253 6.781756 2.446661 6.163566 5.458625 6.129704 5.130155 4.421028 7.312104 8.122613 6.601323 0.962310 1.540520 0.000000 5.007153 4.373749 4.508185 6.280201 5.330624 4.750641 5.697341 3.690511 1.788828 6.280623 5.722708 4.137889 3.405154 6.428112 4.009085 4.435023 4.861777 2.758184 3.105578 2.780251 3.474863 3.271857 6.655706 5.949458 7.472952 0.000000 4.528619 4.159974 3.827964 5.810023 4.850088 4.231914 5.369114 3.922395 2.294629 6.158803 5.694845 3.643637 2.798745 6.380682 3.740713 4.549478 5.098879 3.156097 3.284200 1.830463 2.504217 2.399861 6.678015 5.919680 7.441614 0.975660 0.000000 5.586149 4.897188 4.996494 6.783106 6.088842 5.576035 6.490591 4.531722 2.437346 7.092949 6.568075 5.049045 4.275684 7.160958 4.961807 5.333049 5.736782 3.397016 3.681539 3.322963 3.885147 3.774871 7.200518 6.450388 7.983180 0.961326 1.555873 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:.8645,-1.4967,-.0456;.7407,-.5498,-1.118;-.3083,-2.2755,.0039;2.0031,-2.2343,-.219;.946,-.7423,1.2543;.0504,-.4138,1.6117;1.5577,.0968,1.2251;-.5657,2.4251,-.0236;-1.8576,1.3908,-1.5262;2.2305,1.4228,1.1066;1.499,2.0663,1.0351;-1.2449,.3192,2.0655;-2.0126,-.045,1.5947;2.6946,1.4097,.2432;-1.1242,1.2463,1.7788;-.2918,2.6657,.9078;-.5091,3.5936,1.0398;-.9362,1.7144,-1.4522;-.378,.9281,-1.5402;-2.8401,-1.3801,.42;-3.4072,-2.0474,.8197;-1.9989,-1.8257,.1997;3.1873,.8236,-1.3997;2.4676,.2022,-1.5889;4.0016,.3244,-1.5175;-3.465,.6139,-1.4139;-3.3924,-.1697,-.8371;-3.9527,.3406,-2.196; 0.6407176 0.4678049 0.3852896 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= 1.46D-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 -936.512550137626 -936.512550138 1 9.336489724890e+02 -4.123445123210e+03 1.302010549988e+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 83.38% 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= 4.07D+01 1.37D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.47D+00 2.20D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.35D-02 1.83D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.49D-04 1.26D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.45D-07 4.15D-05. 61 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.36D-10 1.04D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.72D-13 2.72D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.13D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.329 1.983 83.792 -1.566 1.140 77.145 104.194 0.967 100.043 -1.419 1.140 92.802 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6652.100S Fri May 5 11:13:37 2023 -24.66478 -24.66399 -24.64451 -19.17315 -19.17301 -19.14865 -19.14651 -19.14551 -19.14498 -19.13765 -19.12848 -6.87851 -1.21673 -1.17707 -1.16689 -1.07613 -1.06302 -1.04223 -1.03818 -1.03650 -1.03070 -1.02068 -1.01278 -0.60674 -0.59024 -0.58662 -0.56962 -0.56515 -0.56281 -0.55719 -0.55138 -0.54921 -0.53442 -0.51580 -0.50754 -0.45417 -0.45166 -0.44666 -0.43558 -0.42899 -0.42234 -0.41567 -0.41370 -0.40964 -0.39601 -0.39252 -0.38819 -0.38225 -0.37698 -0.36724 -0.34910 -0.34268 -0.34198 -0.33969 -0.33225 -0.32740 -0.02210 -0.00084 0.01666 0.02437 0.04713 0.05131 0.06562 0.07023 0.08637 0.09237 0.09853 0.11239 0.11642 0.12325 0.12851 0.13512 0.14176 0.14338 0.14953 0.15290 0.16469 0.16724 0.17681 0.18007 0.18616 0.18954 0.19943 0.20432 0.21284 0.21650 0.21795 0.22094 0.22407 0.23220 0.23880 0.24443 0.24944 0.25461 0.25727 0.26927 0.27361 0.27531 0.28143 0.28341 0.29055 0.29300 0.30140 0.30205 0.30756 0.31864 0.32162 0.32902 0.34814 0.34854 0.36169 0.37267 0.37732 0.38917 0.39763 0.41014 0.43157 0.44235 0.45642 0.46465 0.47671 0.48004 0.49316 0.50199 0.51145 0.52180 0.53851 0.53953 0.54588 0.54883 0.56517 0.56954 0.57796 0.58425 0.59363 0.60434 0.61495 0.62818 0.63351 0.65677 0.65887 0.66850 0.67833 0.79668 0.91321 0.92326 0.93475 0.94992 0.95697 0.97185 0.97523 0.98754 0.99007 0.99898 1.01143 1.02214 1.02412 1.03666 1.03990 1.04313 1.05276 1.05894 1.06619 1.07578 1.08692 1.09584 1.12953 1.13610 1.13920 1.17496 1.21758 1.23286 1.24856 1.25997 1.26780 1.27194 1.29210 1.29919 1.30952 1.31342 1.32423 1.33219 1.33710 1.34764 1.35667 1.36921 1.38031 1.38815 1.39414 1.41154 1.42361 1.42724 1.43739 1.44225 1.44462 1.46201 1.47782 1.49034 1.50020 1.51095 1.52573 1.54311 1.55588 1.55676 1.57360 1.59381 1.60654 1.60954 1.64106 1.64953 1.68253 1.70393 1.71980 1.72546 1.74012 1.74934 1.75709 1.76499 1.81884 1.83644 1.85108 1.97516 1.98686 2.00426 2.00780 2.01652 2.03035 2.07950 2.13071 2.14935 2.16912 2.20250 2.22020 2.24965 2.25293 2.26484 2.28116 2.30159 2.31852 2.35139 2.37451 2.38629 2.41534 2.44359 2.47121 2.48389 2.49530 2.52461 2.62553 2.63612 2.65756 2.66560 2.69236 2.70777 2.73080 2.73338 2.75875 2.83065 2.86130 2.88049 3.05995 3.06352 3.09245 3.09289 3.10954 3.11346 3.11591 3.13203 3.13836 3.14518 3.15657 3.18009 3.18754 3.19546 3.23332 3.26421 3.28957 3.29750 3.29827 3.30875 3.31488 3.33188 3.34270 3.44584 3.61991 3.66412 3.68644 3.69311 3.69866 3.71059 3.73932 3.77040 3.78917 3.79825 3.80523 3.81186 3.83133 3.83906 3.86564 3.87183 3.87765 3.88526 3.89384 3.90150 3.91462 3.92885 3.93178 3.95033 3.97411 4.07604 4.23177 4.25344 4.37806 4.64853 4.65879 4.95447 4.98236 4.98550 4.98656 4.99298 5.01114 5.04144 5.10235 5.32781 5.34861 5.36424 5.37592 5.40477 5.43345 5.45828 5.54477 5.61663 5.62681 5.64226 5.65259 5.65576 5.68681 5.69688 5.73816 6.33028 6.33280 6.36068 6.40577 6.42798 6.46459 6.53368 6.64474 6.66484 14.56297 49.84629 49.85969 49.87192 49.88209 49.89996 49.92385 49.94136 49.96797 66.82357 66.84032 66.85385 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 0.984015 -0.450765 -0.420974 -0.309951 -0.832012 0.513120 0.478132 0.397995 0.397141 -0.666364 0.353489 -0.640785 0.332365 0.383183 0.343797 -0.744808 0.314965 -0.637207 0.274299 -0.654196 0.301995 0.305441 -0.569104 0.283706 0.270612 -0.665013 0.374656 0.282268 -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 0.984015 -0.450765 -0.420974 -0.309951 0.159240 0.070308 0.035377 -0.031847 0.034233 -0.046759 -0.014786 -0.008090 -0.00000 -1.57012317e+00 2.46243709e-01 -3.15010465e-01 9.13287409e+01 1.98283657e+00 8.37921571e+01 -1.56578285e+00 1.13988610e+00 7.71454391e+01 -3.7514 -0.0002 0.0002 0.0009 2.4087 5.4550 32.8495 36.6039 44.1371 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 32.8494 36.5992 44.1369 62.4535 63.3746 67.9867 87.4372 106.0619 112.4880 144.7143 148.6930 161.9303 174.0650 188.0969 210.2341 221.3491 228.3929 234.3009 237.1922 248.1809 260.5385 277.9872 311.1523 327.6164 332.3389 364.9454 379.0339 383.2893 394.3333 413.9275 469.2519 487.7108 494.2993 515.3444 517.9858 552.1195 563.3570 619.8430 635.0881 657.7842 716.6056 734.4169 747.9830 780.8863 830.2774 850.5756 864.1187 926.2859 998.3348 1002.0695 1052.7028 1129.6270 1220.0240 1359.9434 1623.0228 1631.1385 1636.7831 1653.7833 1660.1453 1681.3431 1701.2398 1824.7640 2479.3647 2841.5396 3135.5788 3520.2794 3527.8405 3559.1273 3587.7976 3610.6361 3621.7390 3709.4456 3733.7974 3770.0865 3875.8880 3876.2127 3886.2053 3890.2474 5.4209 8.0158 5.1770 6.3395 6.3761 6.4278 7.3999 8.3120 7.9888 6.5612 6.1192 5.2544 5.9185 5.0939 4.6308 1.1710 2.9812 1.5842 5.5802 4.2500 7.1673 7.8629 1.1254 2.8288 1.4726 4.9464 1.1545 1.2220 3.6973 1.1203 1.0721 2.2515 3.8744 1.7258 4.2950 1.2569 1.1571 1.0850 1.0829 1.0952 1.0486 2.9938 1.3967 1.0747 1.0693 1.0619 1.0751 8.2848 1.2957 3.2617 1.0493 2.9469 1.3617 1.2072 1.0788 1.0824 1.0734 1.0755 1.0700 1.0692 1.0666 1.0622 1.1040 1.0638 1.0686 1.0548 1.0620 1.0603 1.0594 1.0697 1.0617 1.0738 1.0541 1.0671 1.0693 1.0662 1.0746 1.0701 0.0034 0.0063 0.0059 0.0146 0.0151 0.0175 0.0333 0.0551 0.0596 0.0810 0.0797 0.0812 0.1057 0.1062 0.1206 0.0338 0.0916 0.0512 0.1850 0.1542 0.2866 0.3580 0.0642 0.1789 0.0958 0.3881 0.0977 0.1058 0.3387 0.1131 0.1391 0.3155 0.5577 0.2700 0.6790 0.2257 0.2164 0.2456 0.2573 0.2792 0.3173 0.9514 0.4604 0.3861 0.4343 0.4527 0.4730 4.1881 0.7609 1.9297 0.6851 2.2156 1.1941 1.3155 1.6743 1.6967 1.6943 1.7330 1.7375 1.7807 1.8188 2.0838 3.9986 5.0610 6.1902 7.7014 7.7874 7.9132 8.0348 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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 -936.5125501 1.088E-9 7.266E-6 0.2164723 0.2391218 -936.2734283 -936.2724841 -936.3472331 8.7857426,-3.3764503,-5.4092923,6.0565354,-1.0341588,3.0057337 C01 [X(B1F3H16O8)] -1.5636655 0.3368801 -0.2581014 1.9208817 -0.0571207 -0.0681745 0.0297953 1.9834775 0.0480309 -0.089155 0.1274241 1.7848223 -0.6447459 0.0409302 -0.0014243 0.0356847 -0.8812689 0.2885192 0.01644 0.30319 -0.7650619 -1.1485932 -0.2497507 0.0454691 -0.2437098 -0.6685108 -0.019955 0.0378657 -0.0508075 -0.4436848 -0.8634546 0.320382 0.1158069 0.2800518 -0.7306166 -0.0739421 0.1232331 -0.099039 -0.4764577 -1.0804356 -0.1345878 0.1329467 -0.1611068 -1.0528277 -0.2496478 0.1468849 -0.3097507 -0.9227747 0.9783862 -0.3363541 -0.3426478 -0.3312847 0.4149646 0.1233888 -0.3176621 0.11078 0.4227453 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Gaussian 16 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:.7406,-1.4538,-.1808;.6374,-.4228,-1.1749;-.4645,-2.1831,-.1629;1.8415,-2.224,-.4367;.8821,-.8059,1.1703;.0095,-.4677,1.5728;1.5299,.006,1.1905;-.5125,2.5124,.173;-1.8796,1.6531,-1.3729;2.2586,1.3071,1.1572;1.5553,1.985,1.1522;-1.2423,.283,2.1116;-2.0349,-.0106,1.6327;2.704,1.3405,.2846;-1.0863,1.2235,1.8933;-.2093,2.6686,1.1132;-.3822,3.5921,1.3205;-.9434,1.9303,-1.2963;-.4226,1.1298,-1.457;-2.9448,-1.2146,.3799;-3.5328,-1.8857,.7411;-2.129,-1.6776,.1066;3.1366,.862,-1.4094;2.3862,.2885,-1.6282;3.9252,.3389,-1.584;-3.5174,.9396,-1.2818;-3.468,.1116,-.7682;-4.0326,.7485,-2.0706; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF4 #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/ CONF49 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 56 951.3030962293 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) -0.0300456338 0.000000 1.435962 0.000000 1.408754 2.310220 0.000000 1.367732 2.288990 2.322568 0.000000 1.505088 2.388929 2.342559 2.348207 0.000000 2.140535 2.818920 2.485928 3.237104 1.018706 0.000000 2.152755 2.564335 3.256019 2.778087 1.038876 1.637780 0.000000 4.174434 3.428452 4.707745 5.324140 3.735020 3.333606 3.389484 0.000000 4.235521 3.268586 4.264205 5.454855 4.487947 4.091917 4.572611 2.235420 0.000000 3.422992 3.325632 4.619468 3.896565 2.521823 2.895022 1.491604 3.178075 4.862682 0.000000 3.776967 3.472080 4.814760 4.507996 2.870962 2.929534 1.979506 2.347872 4.276018 0.976830 0.000000 3.493355 3.851302 3.443849 4.721123 2.566104 1.555958 2.934384 3.043128 3.797974 3.770406 3.412286 0.000000 3.615952 3.897910 3.226485 4.920186 3.058628 2.095748 3.592203 3.288437 3.438832 4.516248 4.135532 0.971443 0.000000 3.446676 3.083906 4.759808 3.737651 2.951453 3.491395 1.995027 3.425137 4.884091 0.980339 1.577243 4.475488 5.108859 0.000000 3.848034 3.885294 4.027368 5.087856 2.918149 2.040512 2.969987 2.224869 3.388541 3.425932 2.847284 0.977965 1.578221 4.119258 0.000000 4.423905 3.938159 5.023245 5.526825 3.642338 3.177406 3.181255 1.000124 3.162544 2.818872 1.892756 2.784795 3.283457 3.307228 1.861792 0.000000 5.382842 4.835855 5.963199 6.469872 4.578526 4.086438 4.066074 1.580918 3.640829 3.495934 2.522877 3.509305 3.975912 3.958207 2.536534 0.962074 0.000000 3.941116 2.837336 4.293527 5.074741 4.111383 3.858811 4.000541 1.638102 0.979410 4.081745 3.498744 3.796917 3.679364 4.018750 3.270171 2.624809 3.150200 0.000000 3.107565 1.900974 3.556977 4.173206 3.514579 3.452351 3.476316 2.139296 1.550384 3.748946 3.383978 3.758159 3.666921 3.585169 3.416753 3.003231 3.711966 0.968396 0.000000 3.735486 3.984498 2.717445 4.959275 3.928969 3.272385 4.708495 4.455240 3.525726 5.834219 5.575311 2.853029 1.961356 6.200534 3.418874 4.806253 5.527667 4.087287 3.902795 0.000000 4.393041 4.816812 3.212521 5.512272 4.565273 3.905164 5.423276 5.365459 4.441320 6.626267 6.406227 3.439159 2.560205 7.036693 4.120700 5.650330 6.345669 5.041660 4.857807 0.962611 0.000000 2.892651 3.296898 1.760324 4.044587 3.310306 2.861239 4.170983 4.491477 3.653043 5.409534 5.299198 2.941113 2.262022 5.700764 3.563147 4.856769 5.682766 4.048566 3.638414 0.977029 1.554557 0.000000 3.551475 2.819901 4.877948 3.485227 3.810467 4.521123 3.173889 4.306247 5.078343 2.748932 3.213013 5.648682 6.063032 1.812640 5.373239 4.563153 5.223767 4.219034 3.569620 6.670613 7.526994 6.039387 0.000000 2.799679 1.941548 4.047481 2.833545 3.360283 4.057909 2.959357 4.073333 4.485979 2.968544 3.361364 5.210721 5.501680 2.205985 5.033203 4.462769 5.222253 3.727107 2.937067 5.891560 6.736076 5.221243 0.969502 0.000000 3.914597 3.399617 5.258267 3.496622 4.261134 5.093992 3.680476 5.244469 5.955478 3.351028 3.976551 6.353253 6.781756 2.446661 6.163566 5.458625 6.129704 5.130155 4.421028 7.312104 8.122613 6.601323 0.962310 1.540520 0.000000 5.007153 4.373749 4.508185 6.280201 5.330624 4.750641 5.697341 3.690511 1.788828 6.280623 5.722708 4.137889 3.405154 6.428112 4.009085 4.435023 4.861777 2.758184 3.105578 2.780251 3.474863 3.271857 6.655706 5.949458 7.472952 0.000000 4.528619 4.159974 3.827964 5.810023 4.850088 4.231914 5.369114 3.922395 2.294629 6.158803 5.694845 3.643637 2.798745 6.380682 3.740713 4.549478 5.098879 3.156097 3.284200 1.830463 2.504217 2.399861 6.678015 5.919680 7.441614 0.975660 0.000000 5.586149 4.897188 4.996494 6.783106 6.088842 5.576035 6.490591 4.531722 2.437346 7.092949 6.568075 5.049045 4.275684 7.160958 4.961807 5.333049 5.736782 3.397016 3.681539 3.322963 3.885147 3.774871 7.200518 6.450388 7.983180 0.961326 1.555873 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:.8645,-1.4967,-.0456;.7407,-.5498,-1.118;-.3083,-2.2755,.0039;2.0031,-2.2343,-.219;.946,-.7423,1.2543;.0504,-.4138,1.6117;1.5577,.0968,1.2251;-.5657,2.4251,-.0236;-1.8576,1.3908,-1.5262;2.2305,1.4228,1.1066;1.499,2.0663,1.0351;-1.2449,.3192,2.0655;-2.0126,-.045,1.5947;2.6946,1.4097,.2432;-1.1242,1.2463,1.7788;-.2918,2.6657,.9078;-.5091,3.5936,1.0398;-.9362,1.7144,-1.4522;-.378,.9281,-1.5402;-2.8401,-1.3801,.42;-3.4072,-2.0474,.8197;-1.9989,-1.8257,.1997;3.1873,.8236,-1.3997;2.4676,.2022,-1.5889;4.0016,.3244,-1.5175;-3.465,.6139,-1.4139;-3.3924,-.1697,-.8371;-3.9527,.3406,-2.196; 0.6407176 0.4678049 0.3852896 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= 1.46D-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 -936.512550137697 -936.512550138 1 9.336489662534e+02 -4.123445121352e+03 1.302010554366e+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. PT71.200S Fri May 5 11:13:47 2023 -24.66478 -24.66399 -24.64451 -19.17315 -19.17301 -19.14865 -19.14651 -19.14551 -19.14498 -19.13765 -19.12848 -6.87851 -1.21673 -1.17707 -1.16689 -1.07613 -1.06302 -1.04223 -1.03818 -1.03650 -1.03070 -1.02067 -1.01278 -0.60674 -0.59024 -0.58662 -0.56962 -0.56515 -0.56281 -0.55719 -0.55138 -0.54921 -0.53442 -0.51580 -0.50754 -0.45417 -0.45166 -0.44666 -0.43558 -0.42899 -0.42234 -0.41567 -0.41370 -0.40964 -0.39601 -0.39252 -0.38819 -0.38225 -0.37698 -0.36724 -0.34910 -0.34268 -0.34198 -0.33969 -0.33225 -0.32740 -0.02210 -0.00084 0.01666 0.02437 0.04713 0.05131 0.06562 0.07023 0.08637 0.09237 0.09853 0.11239 0.11642 0.12325 0.12851 0.13512 0.14176 0.14338 0.14953 0.15290 0.16469 0.16724 0.17681 0.18007 0.18616 0.18954 0.19943 0.20432 0.21284 0.21650 0.21795 0.22094 0.22407 0.23220 0.23880 0.24443 0.24944 0.25461 0.25727 0.26927 0.27361 0.27531 0.28143 0.28341 0.29055 0.29300 0.30140 0.30205 0.30756 0.31864 0.32162 0.32902 0.34814 0.34854 0.36169 0.37267 0.37732 0.38917 0.39763 0.41014 0.43157 0.44235 0.45642 0.46465 0.47671 0.48004 0.49316 0.50199 0.51145 0.52180 0.53851 0.53953 0.54588 0.54883 0.56517 0.56954 0.57796 0.58425 0.59363 0.60434 0.61495 0.62818 0.63351 0.65677 0.65887 0.66850 0.67833 0.79668 0.91321 0.92326 0.93475 0.94992 0.95697 0.97185 0.97523 0.98754 0.99007 0.99898 1.01143 1.02214 1.02412 1.03666 1.03990 1.04313 1.05276 1.05894 1.06619 1.07578 1.08692 1.09584 1.12953 1.13610 1.13920 1.17496 1.21758 1.23286 1.24856 1.25997 1.26780 1.27194 1.29210 1.29919 1.30952 1.31342 1.32423 1.33219 1.33710 1.34764 1.35667 1.36921 1.38031 1.38815 1.39414 1.41154 1.42361 1.42724 1.43739 1.44225 1.44462 1.46201 1.47782 1.49034 1.50020 1.51095 1.52573 1.54311 1.55588 1.55676 1.57360 1.59381 1.60654 1.60954 1.64106 1.64953 1.68253 1.70393 1.71980 1.72546 1.74012 1.74934 1.75709 1.76499 1.81884 1.83644 1.85108 1.97516 1.98686 2.00426 2.00780 2.01652 2.03035 2.07950 2.13071 2.14935 2.16912 2.20250 2.22020 2.24965 2.25293 2.26484 2.28116 2.30159 2.31852 2.35139 2.37451 2.38629 2.41534 2.44359 2.47121 2.48389 2.49530 2.52461 2.62553 2.63612 2.65756 2.66560 2.69236 2.70777 2.73080 2.73338 2.75875 2.83065 2.86130 2.88049 3.05995 3.06352 3.09245 3.09289 3.10954 3.11346 3.11591 3.13203 3.13836 3.14518 3.15657 3.18009 3.18754 3.19546 3.23332 3.26421 3.28957 3.29750 3.29827 3.30875 3.31488 3.33188 3.34270 3.44584 3.61991 3.66412 3.68644 3.69311 3.69866 3.71059 3.73932 3.77040 3.78917 3.79825 3.80523 3.81186 3.83133 3.83906 3.86564 3.87183 3.87765 3.88526 3.89384 3.90150 3.91462 3.92885 3.93178 3.95033 3.97411 4.07604 4.23177 4.25344 4.37806 4.64853 4.65879 4.95447 4.98236 4.98550 4.98656 4.99298 5.01114 5.04144 5.10235 5.32781 5.34861 5.36424 5.37592 5.40477 5.43345 5.45828 5.54477 5.61663 5.62681 5.64226 5.65259 5.65576 5.68681 5.69688 5.73816 6.33028 6.33280 6.36069 6.40577 6.42798 6.46459 6.53368 6.64474 6.66484 14.56297 49.84629 49.85969 49.87192 49.88209 49.89996 49.92385 49.94136 49.96797 66.82357 66.84032 66.85385 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 0.984015 -0.450765 -0.420974 -0.309951 -0.832012 0.513120 0.478132 0.397995 0.397141 -0.666364 0.353489 -0.640785 0.332365 0.383183 0.343797 -0.744808 0.314965 -0.637207 0.274299 -0.654196 0.301995 0.305441 -0.569104 0.283706 0.270612 -0.665013 0.374656 0.282268 -0.00000 -3.9909 0.6259 -0.8007 4.1182 -59.0912 -73.4420 -78.1972 8.6099 -1.7860 3.8715 11.1523 -3.1986 -7.9537 8.6099 -1.7860 3.8715 -21.0288 38.1337 -28.6421 -37.1911 -42.2137 -35.8894 -18.3123 -14.3950 25.7166 3.7340 -1424.6582 -959.0311 -711.4352 108.6513 -29.3149 34.2980 58.1783 51.2000 17.5235 -489.0170 -334.4537 -310.2090 -8.9622 -31.0829 -13.9272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-150 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5125501 RMSD=1.331e-09 Dipole=-1.5636651,0.3368802,-0.2581013 Quadrupole=8.7857432,-3.3764512,-5.409292,6.0565341,-1.0341578,3.0057336 PG=C01 [X(B1F3H16O8)] 0 0.7406395493 -1.4537646604 -0.1807871279 0 0.6373633582 -0.4227618538 -1.1749467808 0 -0.4644862892 -2.1831064219 -0.1629046278 0 1.8415263401 -2.223994669 -0.4366878038 0 0.8820998243 -0.8058708307 1.1703278548 0 0.009494294 -0.4677232249 1.5727920068 0 1.5299315581 0.0060231243 1.1904872788 0 -0.5124843633 2.5123928769 0.1730152811 0 -1.8795923117 1.6531491622 -1.3728884465 0 2.2585825815 1.3071160122 1.1572190307 0 1.5552687916 1.9849957587 1.1521735734 0 -1.2423433785 0.2830403868 2.1115518462 0 -2.0349123222 -0.0105847129 1.6326777001 0 2.7040189132 1.3405451421 0.2845602717 0 -1.0862848083 1.2234903597 1.8933429302 0 -0.2092790221 2.6686442012 1.1131749138 0 -0.3822358711 3.5920623693 1.3204688691 0 -0.94335109 1.9303393077 -1.2963200744 0 -0.4226259351 1.1298338977 -1.4570284456 0 -2.9447747537 -1.2145805746 0.3798960551 0 -3.5328153038 -1.8856812906 0.741078755 0 -2.1289886101 -1.6775784274 0.1065629935 0 3.1366135463 0.8620023756 -1.4094060847 0 2.3861557404 0.2885156782 -1.6281776132 0 3.925218501 0.3388731004 -1.5839880182 0 -3.5174175221 0.9396066383 -1.2818363061 0 -3.4680502916 0.1115704853 -0.7681903722 0 -4.032579435 0.748476344 -2.0706492053 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:.7406,-1.4538,-.1808;.6374,-.4228,-1.1749;-.4645,-2.1831,-.1629;1.8415,-2.224,-.4367;.8821,-.8059,1.1703;.0095,-.4677,1.5728;1.5299,.006,1.1905;-.5125,2.5124,.173;-1.8796,1.6531,-1.3729;2.2586,1.3071,1.1572;1.5553,1.985,1.1522;-1.2423,.283,2.1116;-2.0349,-.0106,1.6327;2.704,1.3405,.2846;-1.0863,1.2235,1.8933;-.2093,2.6686,1.1132;-.3822,3.5921,1.3205;-.9434,1.9303,-1.2963;-.4226,1.1298,-1.457;-2.9448,-1.2146,.3799;-3.5328,-1.8857,.7411;-2.129,-1.6776,.1066;3.1366,.862,-1.4094;2.3862,.2885,-1.6282;3.9252,.3389,-1.584;-3.5174,.9396,-1.2818;-3.468,.1116,-.7682;-4.0326,.7485,-2.0706; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF4 #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/ CONF49 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 56 951.3030962293 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) -0.0300456338 0.000000 1.435962 0.000000 1.408754 2.310220 0.000000 1.367732 2.288990 2.322568 0.000000 1.505088 2.388929 2.342559 2.348207 0.000000 2.140535 2.818920 2.485928 3.237104 1.018706 0.000000 2.152755 2.564335 3.256019 2.778087 1.038876 1.637780 0.000000 4.174434 3.428452 4.707745 5.324140 3.735020 3.333606 3.389484 0.000000 4.235521 3.268586 4.264205 5.454855 4.487947 4.091917 4.572611 2.235420 0.000000 3.422992 3.325632 4.619468 3.896565 2.521823 2.895022 1.491604 3.178075 4.862682 0.000000 3.776967 3.472080 4.814760 4.507996 2.870962 2.929534 1.979506 2.347872 4.276018 0.976830 0.000000 3.493355 3.851302 3.443849 4.721123 2.566104 1.555958 2.934384 3.043128 3.797974 3.770406 3.412286 0.000000 3.615952 3.897910 3.226485 4.920186 3.058628 2.095748 3.592203 3.288437 3.438832 4.516248 4.135532 0.971443 0.000000 3.446676 3.083906 4.759808 3.737651 2.951453 3.491395 1.995027 3.425137 4.884091 0.980339 1.577243 4.475488 5.108859 0.000000 3.848034 3.885294 4.027368 5.087856 2.918149 2.040512 2.969987 2.224869 3.388541 3.425932 2.847284 0.977965 1.578221 4.119258 0.000000 4.423905 3.938159 5.023245 5.526825 3.642338 3.177406 3.181255 1.000124 3.162544 2.818872 1.892756 2.784795 3.283457 3.307228 1.861792 0.000000 5.382842 4.835855 5.963199 6.469872 4.578526 4.086438 4.066074 1.580918 3.640829 3.495934 2.522877 3.509305 3.975912 3.958207 2.536534 0.962074 0.000000 3.941116 2.837336 4.293527 5.074741 4.111383 3.858811 4.000541 1.638102 0.979410 4.081745 3.498744 3.796917 3.679364 4.018750 3.270171 2.624809 3.150200 0.000000 3.107565 1.900974 3.556977 4.173206 3.514579 3.452351 3.476316 2.139296 1.550384 3.748946 3.383978 3.758159 3.666921 3.585169 3.416753 3.003231 3.711966 0.968396 0.000000 3.735486 3.984498 2.717445 4.959275 3.928969 3.272385 4.708495 4.455240 3.525726 5.834219 5.575311 2.853029 1.961356 6.200534 3.418874 4.806253 5.527667 4.087287 3.902795 0.000000 4.393041 4.816812 3.212521 5.512272 4.565273 3.905164 5.423276 5.365459 4.441320 6.626267 6.406227 3.439159 2.560205 7.036693 4.120700 5.650330 6.345669 5.041660 4.857807 0.962611 0.000000 2.892651 3.296898 1.760324 4.044587 3.310306 2.861239 4.170983 4.491477 3.653043 5.409534 5.299198 2.941113 2.262022 5.700764 3.563147 4.856769 5.682766 4.048566 3.638414 0.977029 1.554557 0.000000 3.551475 2.819901 4.877948 3.485227 3.810467 4.521123 3.173889 4.306247 5.078343 2.748932 3.213013 5.648682 6.063032 1.812640 5.373239 4.563153 5.223767 4.219034 3.569620 6.670613 7.526994 6.039387 0.000000 2.799679 1.941548 4.047481 2.833545 3.360283 4.057909 2.959357 4.073333 4.485979 2.968544 3.361364 5.210721 5.501680 2.205985 5.033203 4.462769 5.222253 3.727107 2.937067 5.891560 6.736076 5.221243 0.969502 0.000000 3.914597 3.399617 5.258267 3.496622 4.261134 5.093992 3.680476 5.244469 5.955478 3.351028 3.976551 6.353253 6.781756 2.446661 6.163566 5.458625 6.129704 5.130155 4.421028 7.312104 8.122613 6.601323 0.962310 1.540520 0.000000 5.007153 4.373749 4.508185 6.280201 5.330624 4.750641 5.697341 3.690511 1.788828 6.280623 5.722708 4.137889 3.405154 6.428112 4.009085 4.435023 4.861777 2.758184 3.105578 2.780251 3.474863 3.271857 6.655706 5.949458 7.472952 0.000000 4.528619 4.159974 3.827964 5.810023 4.850088 4.231914 5.369114 3.922395 2.294629 6.158803 5.694845 3.643637 2.798745 6.380682 3.740713 4.549478 5.098879 3.156097 3.284200 1.830463 2.504217 2.399861 6.678015 5.919680 7.441614 0.975660 0.000000 5.586149 4.897188 4.996494 6.783106 6.088842 5.576035 6.490591 4.531722 2.437346 7.092949 6.568075 5.049045 4.275684 7.160958 4.961807 5.333049 5.736782 3.397016 3.681539 3.322963 3.885147 3.774871 7.200518 6.450388 7.983180 0.961326 1.555873 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:.8645,-1.4967,-.0456;.7407,-.5498,-1.118;-.3083,-2.2755,.0039;2.0031,-2.2343,-.219;.946,-.7423,1.2543;.0504,-.4138,1.6117;1.5577,.0968,1.2251;-.5657,2.4251,-.0236;-1.8576,1.3908,-1.5262;2.2305,1.4228,1.1066;1.499,2.0663,1.0351;-1.2449,.3192,2.0655;-2.0126,-.045,1.5947;2.6946,1.4097,.2432;-1.1242,1.2463,1.7788;-.2918,2.6657,.9078;-.5091,3.5936,1.0398;-.9362,1.7144,-1.4522;-.378,.9281,-1.5402;-2.8401,-1.3801,.42;-3.4072,-2.0474,.8197;-1.9989,-1.8257,.1997;3.1873,.8236,-1.3997;2.4676,.2022,-1.5889;4.0016,.3244,-1.5175;-3.465,.6139,-1.4139;-3.3924,-.1697,-.8371;-3.9527,.3406,-2.196; 0.6407176 0.4678049 0.3852896 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= 1.46D-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 -936.512550137697 -936.512550138 1 9.336489662534e+02 -4.123445121352e+03 1.302010554366e+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 7.5237 164.79 0.0298 0.000 56 57 0.68906 -936.236060760 2 Singlet-A 7.6991 161.04 0.0316 0.000 53 57 -0.14713 54 57 0.65701 54 60 0.14587 3 Singlet-A 7.7753 159.46 0.0300 0.000 52 58 -0.10768 55 57 0.60053 55 58 -0.32544 4 Singlet-A 7.8770 157.40 0.0315 0.000 52 57 -0.13071 53 57 0.65654 54 57 0.15591 5 Singlet-A 7.9884 155.21 0.0653 0.000 52 57 0.48828 52 58 -0.32083 53 57 0.10404 55 57 -0.21335 55 58 -0.21438 55 59 -0.14164 6 Singlet-A 8.0723 153.59 0.0244 0.000 50 57 0.10657 51 57 0.60837 51 58 -0.15454 51 59 0.18189 7 Singlet-A 8.2129 150.96 0.0064 0.000 50 57 0.13620 56 58 0.65885 56 59 -0.13206 8 Singlet-A 8.2372 150.52 0.0081 0.000 52 57 0.38305 55 57 0.27726 55 58 0.49374 9 Singlet-A 8.2860 149.63 0.0464 0.000 50 57 0.63012 50 58 0.16616 51 58 0.10537 56 58 -0.14265 10 Singlet-A 8.4743 146.31 0.0103 0.000 52 57 0.29826 52 58 0.52383 52 59 0.10267 53 58 0.11416 55 58 -0.25861 55 59 0.13653 11 Singlet-A 8.5894 144.35 0.0138 0.000 51 57 -0.19031 51 58 -0.11560 51 59 0.11603 53 58 0.29937 53 59 -0.12707 54 58 0.28939 56 58 0.10890 56 59 0.44950 12 Singlet-A 8.6205 143.82 0.0165 0.000 53 58 -0.24992 54 58 -0.42170 54 59 0.10380 56 59 0.45274 13 Singlet-A 8.6487 143.36 0.0062 0.000 52 58 -0.11530 53 58 0.50884 53 59 -0.11967 54 57 0.10457 54 58 -0.37783 54 60 -0.11932 14 Singlet-A 8.7310 142.00 0.0054 0.000 51 57 0.20245 51 58 0.47519 51 59 -0.29313 52 59 0.11866 53 58 0.12081 55 59 -0.10612 56 59 0.18301 15 Singlet-A 8.7882 141.08 0.0008 0.000 52 58 -0.18670 52 59 -0.10875 55 59 0.64596 16 Singlet-A 8.8051 140.81 0.0268 0.000 53 60 -0.18179 54 57 -0.11427 54 58 -0.17013 54 60 0.54987 54 62 0.14830 56 60 -0.19941 17 Singlet-A 8.8408 140.24 0.0029 0.000 54 60 0.17019 56 60 0.64513 18 Singlet-A 8.9261 138.90 0.0222 0.000 49 57 0.60348 51 58 0.10485 53 59 -0.22152 54 59 -0.13946 19 Singlet-A 9.0084 137.63 0.0071 0.000 49 57 0.24961 51 58 -0.33779 51 59 -0.19769 52 59 0.13601 53 58 0.14028 53 59 0.34672 54 59 0.29587 20 Singlet-A 9.0471 137.04 0.0024 0.000 47 57 -0.10788 48 57 0.60175 51 58 -0.10693 51 59 -0.14097 52 59 0.13642 53 59 -0.13976 PT4452.700S Fri May 5 11:23:04 2023 -24.66478 -24.66399 -24.64451 -19.17315 -19.17301 -19.14865 -19.14651 -19.14551 -19.14498 -19.13765 -19.12848 -6.87851 -1.21673 -1.17707 -1.16689 -1.07613 -1.06302 -1.04223 -1.03818 -1.03650 -1.03070 -1.02067 -1.01278 -0.60674 -0.59024 -0.58662 -0.56962 -0.56515 -0.56281 -0.55719 -0.55138 -0.54921 -0.53442 -0.51580 -0.50754 -0.45417 -0.45166 -0.44666 -0.43558 -0.42899 -0.42234 -0.41567 -0.41370 -0.40964 -0.39601 -0.39252 -0.38819 -0.38225 -0.37698 -0.36724 -0.34910 -0.34268 -0.34198 -0.33969 -0.33225 -0.32740 -0.02210 -0.00084 0.01666 0.02437 0.04713 0.05131 0.06562 0.07023 0.08637 0.09237 0.09853 0.11239 0.11642 0.12325 0.12851 0.13512 0.14176 0.14338 0.14953 0.15290 0.16469 0.16724 0.17681 0.18007 0.18616 0.18954 0.19943 0.20432 0.21284 0.21650 0.21795 0.22094 0.22407 0.23220 0.23880 0.24443 0.24944 0.25461 0.25727 0.26927 0.27361 0.27531 0.28143 0.28341 0.29055 0.29300 0.30140 0.30205 0.30756 0.31864 0.32162 0.32902 0.34814 0.34854 0.36169 0.37267 0.37732 0.38917 0.39763 0.41014 0.43157 0.44235 0.45642 0.46465 0.47671 0.48004 0.49316 0.50199 0.51145 0.52180 0.53851 0.53953 0.54588 0.54883 0.56517 0.56954 0.57796 0.58425 0.59363 0.60434 0.61495 0.62818 0.63351 0.65677 0.65887 0.66850 0.67833 0.79668 0.91321 0.92326 0.93475 0.94992 0.95697 0.97185 0.97523 0.98754 0.99007 0.99898 1.01143 1.02214 1.02412 1.03666 1.03990 1.04313 1.05276 1.05894 1.06619 1.07578 1.08692 1.09584 1.12953 1.13610 1.13920 1.17496 1.21758 1.23286 1.24856 1.25997 1.26780 1.27194 1.29210 1.29919 1.30952 1.31342 1.32423 1.33219 1.33710 1.34764 1.35667 1.36921 1.38031 1.38815 1.39414 1.41154 1.42361 1.42724 1.43739 1.44225 1.44462 1.46201 1.47782 1.49034 1.50020 1.51095 1.52573 1.54311 1.55588 1.55676 1.57360 1.59381 1.60654 1.60954 1.64106 1.64953 1.68253 1.70393 1.71980 1.72546 1.74012 1.74934 1.75709 1.76499 1.81884 1.83644 1.85108 1.97516 1.98686 2.00426 2.00780 2.01652 2.03035 2.07950 2.13071 2.14935 2.16912 2.20250 2.22020 2.24965 2.25293 2.26484 2.28116 2.30159 2.31852 2.35139 2.37451 2.38629 2.41534 2.44359 2.47121 2.48389 2.49530 2.52461 2.62553 2.63612 2.65756 2.66560 2.69236 2.70777 2.73080 2.73338 2.75875 2.83065 2.86130 2.88049 3.05995 3.06352 3.09245 3.09289 3.10954 3.11346 3.11591 3.13203 3.13836 3.14518 3.15657 3.18009 3.18754 3.19546 3.23332 3.26421 3.28957 3.29750 3.29827 3.30875 3.31488 3.33188 3.34270 3.44584 3.61991 3.66412 3.68644 3.69311 3.69866 3.71059 3.73932 3.77040 3.78917 3.79825 3.80523 3.81186 3.83133 3.83906 3.86564 3.87183 3.87765 3.88526 3.89384 3.90150 3.91462 3.92885 3.93178 3.95033 3.97411 4.07604 4.23177 4.25344 4.37806 4.64853 4.65879 4.95447 4.98236 4.98550 4.98656 4.99298 5.01114 5.04144 5.10235 5.32781 5.34861 5.36424 5.37592 5.40477 5.43345 5.45828 5.54477 5.61663 5.62681 5.64226 5.65259 5.65576 5.68681 5.69688 5.73816 6.33028 6.33280 6.36069 6.40577 6.42798 6.46459 6.53368 6.64474 6.66484 14.56297 49.84629 49.85969 49.87192 49.88209 49.89996 49.92385 49.94136 49.96797 66.82357 66.84032 66.85385 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 0.984015 -0.450765 -0.420974 -0.309951 -0.832012 0.513120 0.478132 0.397995 0.397141 -0.666364 0.353489 -0.640785 0.332365 0.383183 0.343797 -0.744808 0.314965 -0.637207 0.274299 -0.654196 0.301995 0.305441 -0.569104 0.283706 0.270612 -0.665013 0.374656 0.282268 -0.00000 -3.9909 0.6259 -0.8007 4.1182 -59.0912 -73.4420 -78.1972 8.6099 -1.7860 3.8715 11.1523 -3.1986 -7.9537 8.6099 -1.7860 3.8715 -21.0288 38.1337 -28.6421 -37.1911 -42.2137 -35.8894 -18.3123 -14.3950 25.7166 3.7340 -1424.6582 -959.0311 -711.4352 108.6513 -29.3149 34.2980 58.1783 51.2000 17.5235 -489.0170 -334.4537 -310.2090 -8.9622 -31.0829 -13.9272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-150 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5125501 RMSD=1.330e-09 PG=C01 [X(B1F3H16O8)] 0 0.7406395493 -1.4537646604 -0.1807871279 0 0.6373633582 -0.4227618538 -1.1749467808 0 -0.4644862892 -2.1831064219 -0.1629046278 0 1.8415263401 -2.223994669 -0.4366878038 0 0.8820998243 -0.8058708307 1.1703278548 0 0.009494294 -0.4677232249 1.5727920068 0 1.5299315581 0.0060231243 1.1904872788 0 -0.5124843633 2.5123928769 0.1730152811 0 -1.8795923117 1.6531491622 -1.3728884465 0 2.2585825815 1.3071160122 1.1572190307 0 1.5552687916 1.9849957587 1.1521735734 0 -1.2423433785 0.2830403868 2.1115518462 0 -2.0349123222 -0.0105847129 1.6326777001 0 2.7040189132 1.3405451421 0.2845602717 0 -1.0862848083 1.2234903597 1.8933429302 0 -0.2092790221 2.6686442012 1.1131749138 0 -0.3822358711 3.5920623693 1.3204688691 0 -0.94335109 1.9303393077 -1.2963200744 0 -0.4226259351 1.1298338977 -1.4570284456 0 -2.9447747537 -1.2145805746 0.3798960551 0 -3.5328153038 -1.8856812906 0.741078755 0 -2.1289886101 -1.6775784274 0.1065629935 0 3.1366135463 0.8620023756 -1.4094060847 0 2.3861557404 0.2885156782 -1.6281776132 0 3.925218501 0.3388731004 -1.5839880182 0 -3.5174175221 0.9396066383 -1.2818363061 0 -3.4680502916 0.1115704853 -0.7681903722 0 -4.032579435 0.748476344 -2.0706492053 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:.7406,-1.4538,-.1808;.6374,-.4228,-1.1749;-.4645,-2.1831,-.1629;1.8415,-2.224,-.4367;.8821,-.8059,1.1703;.0095,-.4677,1.5728;1.5299,.006,1.1905;-.5125,2.5124,.173;-1.8796,1.6531,-1.3729;2.2586,1.3071,1.1572;1.5553,1.985,1.1522;-1.2423,.283,2.1116;-2.0349,-.0106,1.6327;2.704,1.3405,.2846;-1.0863,1.2235,1.8933;-.2093,2.6686,1.1132;-.3822,3.5921,1.3205;-.9434,1.9303,-1.2963;-.4226,1.1298,-1.457;-2.9448,-1.2146,.3799;-3.5328,-1.8857,.7411;-2.129,-1.6776,.1066;3.1366,.862,-1.4094;2.3862,.2885,-1.6282;3.9252,.3389,-1.584;-3.5174,.9396,-1.2818;-3.468,.1116,-.7682;-4.0326,.7485,-2.0706; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF4 #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/ CONF49 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 56 951.3030962293 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) -0.0300456338 0.000000 1.435962 0.000000 1.408754 2.310220 0.000000 1.367732 2.288990 2.322568 0.000000 1.505088 2.388929 2.342559 2.348207 0.000000 2.140535 2.818920 2.485928 3.237104 1.018706 0.000000 2.152755 2.564335 3.256019 2.778087 1.038876 1.637780 0.000000 4.174434 3.428452 4.707745 5.324140 3.735020 3.333606 3.389484 0.000000 4.235521 3.268586 4.264205 5.454855 4.487947 4.091917 4.572611 2.235420 0.000000 3.422992 3.325632 4.619468 3.896565 2.521823 2.895022 1.491604 3.178075 4.862682 0.000000 3.776967 3.472080 4.814760 4.507996 2.870962 2.929534 1.979506 2.347872 4.276018 0.976830 0.000000 3.493355 3.851302 3.443849 4.721123 2.566104 1.555958 2.934384 3.043128 3.797974 3.770406 3.412286 0.000000 3.615952 3.897910 3.226485 4.920186 3.058628 2.095748 3.592203 3.288437 3.438832 4.516248 4.135532 0.971443 0.000000 3.446676 3.083906 4.759808 3.737651 2.951453 3.491395 1.995027 3.425137 4.884091 0.980339 1.577243 4.475488 5.108859 0.000000 3.848034 3.885294 4.027368 5.087856 2.918149 2.040512 2.969987 2.224869 3.388541 3.425932 2.847284 0.977965 1.578221 4.119258 0.000000 4.423905 3.938159 5.023245 5.526825 3.642338 3.177406 3.181255 1.000124 3.162544 2.818872 1.892756 2.784795 3.283457 3.307228 1.861792 0.000000 5.382842 4.835855 5.963199 6.469872 4.578526 4.086438 4.066074 1.580918 3.640829 3.495934 2.522877 3.509305 3.975912 3.958207 2.536534 0.962074 0.000000 3.941116 2.837336 4.293527 5.074741 4.111383 3.858811 4.000541 1.638102 0.979410 4.081745 3.498744 3.796917 3.679364 4.018750 3.270171 2.624809 3.150200 0.000000 3.107565 1.900974 3.556977 4.173206 3.514579 3.452351 3.476316 2.139296 1.550384 3.748946 3.383978 3.758159 3.666921 3.585169 3.416753 3.003231 3.711966 0.968396 0.000000 3.735486 3.984498 2.717445 4.959275 3.928969 3.272385 4.708495 4.455240 3.525726 5.834219 5.575311 2.853029 1.961356 6.200534 3.418874 4.806253 5.527667 4.087287 3.902795 0.000000 4.393041 4.816812 3.212521 5.512272 4.565273 3.905164 5.423276 5.365459 4.441320 6.626267 6.406227 3.439159 2.560205 7.036693 4.120700 5.650330 6.345669 5.041660 4.857807 0.962611 0.000000 2.892651 3.296898 1.760324 4.044587 3.310306 2.861239 4.170983 4.491477 3.653043 5.409534 5.299198 2.941113 2.262022 5.700764 3.563147 4.856769 5.682766 4.048566 3.638414 0.977029 1.554557 0.000000 3.551475 2.819901 4.877948 3.485227 3.810467 4.521123 3.173889 4.306247 5.078343 2.748932 3.213013 5.648682 6.063032 1.812640 5.373239 4.563153 5.223767 4.219034 3.569620 6.670613 7.526994 6.039387 0.000000 2.799679 1.941548 4.047481 2.833545 3.360283 4.057909 2.959357 4.073333 4.485979 2.968544 3.361364 5.210721 5.501680 2.205985 5.033203 4.462769 5.222253 3.727107 2.937067 5.891560 6.736076 5.221243 0.969502 0.000000 3.914597 3.399617 5.258267 3.496622 4.261134 5.093992 3.680476 5.244469 5.955478 3.351028 3.976551 6.353253 6.781756 2.446661 6.163566 5.458625 6.129704 5.130155 4.421028 7.312104 8.122613 6.601323 0.962310 1.540520 0.000000 5.007153 4.373749 4.508185 6.280201 5.330624 4.750641 5.697341 3.690511 1.788828 6.280623 5.722708 4.137889 3.405154 6.428112 4.009085 4.435023 4.861777 2.758184 3.105578 2.780251 3.474863 3.271857 6.655706 5.949458 7.472952 0.000000 4.528619 4.159974 3.827964 5.810023 4.850088 4.231914 5.369114 3.922395 2.294629 6.158803 5.694845 3.643637 2.798745 6.380682 3.740713 4.549478 5.098879 3.156097 3.284200 1.830463 2.504217 2.399861 6.678015 5.919680 7.441614 0.975660 0.000000 5.586149 4.897188 4.996494 6.783106 6.088842 5.576035 6.490591 4.531722 2.437346 7.092949 6.568075 5.049045 4.275684 7.160958 4.961807 5.333049 5.736782 3.397016 3.681539 3.322963 3.885147 3.774871 7.200518 6.450388 7.983180 0.961326 1.555873 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:.8645,-1.4967,-.0456;.7407,-.5498,-1.118;-.3083,-2.2755,.0039;2.0031,-2.2343,-.219;.946,-.7423,1.2543;.0504,-.4138,1.6117;1.5577,.0968,1.2251;-.5657,2.4251,-.0236;-1.8576,1.3908,-1.5262;2.2305,1.4228,1.1066;1.499,2.0663,1.0351;-1.2449,.3192,2.0655;-2.0126,-.045,1.5947;2.6946,1.4097,.2432;-1.1242,1.2463,1.7788;-.2918,2.6657,.9078;-.5091,3.5936,1.0398;-.9362,1.7144,-1.4522;-.378,.9281,-1.5402;-2.8401,-1.3801,.42;-3.4072,-2.0474,.8197;-1.9989,-1.8257,.1997;3.1873,.8236,-1.3997;2.4676,.2022,-1.5889;4.0016,.3244,-1.5175;-3.465,.6139,-1.4139;-3.3924,-.1697,-.8371;-3.9527,.3406,-2.196; 0.6407176 0.4678049 0.3852896 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= 3.37D-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= 678 678 678 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.518965696132 -936.560192119436 -0.041226423304 -936.560406765091 -0.000214645655 -936.560704523524 -0.000297758433 -936.560724035963 -0.000019512439 -936.560725364522 -0.000001328558 -936.560725475307 -0.000000110786 -936.560725489954 -0.000000014647 -936.560725490087 -0.000000000133 -936.560725490170 -0.000000000082 -936.560725490 10 9.335113644856e+02 -4.123682871429e+03 1.302337730858e+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. PT2310.900S Fri May 5 11:27:53 2023 -24.66170 -24.66012 -24.64156 -19.17040 -19.16963 -19.14698 -19.14522 -19.14437 -19.14380 -19.13696 -19.12717 -6.86671 -1.21144 -1.17248 -1.16228 -1.07231 -1.05942 -1.03964 -1.03569 -1.03387 -1.02816 -1.01829 -1.01023 -0.60196 -0.58631 -0.58295 -0.56687 -0.56229 -0.55997 -0.55467 -0.54857 -0.54666 -0.53083 -0.51151 -0.50356 -0.45220 -0.45003 -0.44465 -0.43372 -0.42677 -0.42096 -0.41444 -0.41260 -0.40802 -0.39469 -0.39154 -0.38693 -0.38036 -0.37553 -0.36527 -0.34782 -0.34207 -0.34130 -0.33901 -0.33200 -0.32667 -0.02146 -0.00067 0.01601 0.02406 0.04632 0.04996 0.06480 0.06940 0.08552 0.09118 0.09776 0.11171 0.11588 0.12268 0.12772 0.13391 0.13959 0.14232 0.14790 0.15247 0.16148 0.16351 0.17392 0.17821 0.18203 0.18739 0.19512 0.19885 0.21011 0.21263 0.21353 0.21895 0.21961 0.22810 0.23478 0.23901 0.24421 0.25102 0.25305 0.26545 0.26665 0.26861 0.27538 0.27859 0.28050 0.28359 0.29353 0.29560 0.29796 0.30390 0.31498 0.32333 0.33216 0.34117 0.35198 0.36219 0.36969 0.37811 0.38185 0.39914 0.40604 0.41574 0.42497 0.43319 0.43537 0.44930 0.45171 0.46322 0.47793 0.48679 0.49287 0.49891 0.50362 0.50984 0.51271 0.52333 0.53048 0.53543 0.54727 0.55326 0.56191 0.56369 0.57762 0.59375 0.59857 0.59997 0.61626 0.62620 0.63087 0.63505 0.65603 0.66469 0.66815 0.68154 0.68893 0.69870 0.70823 0.72361 0.73363 0.73596 0.75319 0.75798 0.76627 0.78058 0.79419 0.80419 0.80822 0.81288 0.81936 0.82686 0.84259 0.85187 0.85493 0.87273 0.88079 0.88276 0.88880 0.90823 0.91112 0.91335 0.92103 0.93166 0.94944 0.95036 0.95797 0.96456 0.97413 0.97936 0.98168 0.98722 1.00163 1.00399 1.01421 1.02304 1.02934 1.03366 1.03917 1.04937 1.05654 1.06336 1.07495 1.07920 1.08531 1.09911 1.10404 1.11299 1.11696 1.11966 1.12851 1.13743 1.14588 1.15713 1.17018 1.18083 1.18864 1.19098 1.20293 1.20586 1.22514 1.23656 1.24716 1.25168 1.25579 1.25930 1.26438 1.27755 1.28415 1.28902 1.29126 1.30654 1.30881 1.32574 1.33853 1.34766 1.35278 1.36441 1.37195 1.38325 1.38676 1.39602 1.40291 1.40721 1.42416 1.43143 1.43573 1.44859 1.45639 1.46506 1.47999 1.49156 1.49638 1.50759 1.50958 1.51973 1.54075 1.54111 1.55759 1.56056 1.57125 1.58176 1.59056 1.60068 1.61990 1.62735 1.63752 1.65322 1.65926 1.66889 1.68996 1.70228 1.71276 1.72951 1.75476 1.75830 1.76889 1.78400 1.79948 1.82290 1.83544 1.85420 1.88148 1.89685 1.91260 1.92901 1.95947 1.97679 2.00204 2.05005 2.05277 2.07207 2.08058 2.11865 2.12693 2.14016 2.14811 2.15538 2.19886 2.23166 2.23509 2.26190 2.28551 2.34987 2.36062 2.38742 2.45472 2.53182 2.58829 2.61559 2.63992 2.67315 2.70268 2.71231 2.71481 2.74993 2.75926 2.77396 2.78495 2.79990 2.81730 2.82868 2.84495 2.87736 2.88403 2.90464 2.94432 3.00249 3.04127 3.05279 3.08545 3.09644 3.13165 3.14029 3.18798 3.20104 3.21316 3.22501 3.23562 3.24358 3.28308 3.28799 3.29799 3.30978 3.33423 3.34054 3.35170 3.36683 3.36911 3.38285 3.39043 3.40429 3.41540 3.42765 3.44306 3.45534 3.45632 3.46401 3.47297 3.48260 3.49013 3.49810 3.50400 3.51180 3.53197 3.54920 3.55766 3.57419 3.59199 3.63872 3.66770 3.68526 3.73248 3.74933 3.75687 3.81398 3.82163 3.84395 3.88699 3.90302 3.97688 3.99658 4.01867 4.02058 4.06172 4.11158 4.12367 4.12462 4.14170 4.15501 4.16507 4.17436 4.20625 4.22570 4.23833 4.26508 4.28822 4.30459 4.31548 4.33669 4.34603 4.35840 4.37995 4.39514 4.41549 4.60200 4.61297 4.61982 4.63723 4.65713 4.67006 4.68122 4.69343 4.70317 4.70651 4.71456 4.72768 4.73274 4.74395 4.75157 4.76907 4.79001 4.80236 4.81250 4.82116 4.83864 4.86015 4.87429 4.88735 4.91040 4.93277 4.94038 4.97697 4.98259 5.00093 5.03248 5.05671 5.06761 5.07932 5.09756 5.10470 5.11337 5.12142 5.12998 5.14001 5.14877 5.15630 5.16359 5.17718 5.20190 5.21796 5.22159 5.23899 5.24592 5.25681 5.27387 5.28038 5.29497 5.30269 5.30636 5.32269 5.32939 5.34293 5.35607 5.36545 5.36860 5.38261 5.38766 5.40373 5.41561 5.43090 5.43892 5.45550 5.45956 5.46274 5.49419 5.50674 5.52572 5.54253 5.54661 5.57218 5.57287 5.57716 5.58722 5.59678 5.61335 5.62605 5.64438 5.66202 5.68012 5.68518 5.71032 5.72739 5.73763 5.74357 5.76279 5.76820 5.78567 5.78882 5.79628 5.83227 5.86203 5.88194 5.92740 6.09597 6.45281 6.46840 6.50614 6.54033 6.56180 6.60353 6.63952 6.64213 6.65080 6.65373 6.68167 6.71420 6.75001 6.75944 6.78297 6.80837 6.86071 6.88327 6.90747 6.91823 6.94304 6.95166 6.96347 6.97434 6.97563 6.98161 6.99862 7.00368 7.01101 7.02880 7.05383 7.05925 7.09496 7.11176 7.13531 7.15114 7.18063 7.23674 7.35011 7.36996 7.43084 7.44830 7.49001 7.65043 8.02166 8.05949 14.33472 14.34889 14.35221 14.35769 14.37298 14.37450 14.38981 14.39857 14.40647 14.41217 14.41678 14.42616 14.42942 14.43445 14.44268 14.44890 14.45671 14.45983 14.46616 14.47414 14.48334 14.49617 14.49838 14.57746 14.64419 14.65238 14.65667 14.66691 14.68845 14.70729 14.71430 14.76835 14.94527 15.02579 15.03034 15.03515 15.04201 15.05600 15.07423 15.07604 16.01245 19.33484 19.34588 19.36734 19.36786 19.38845 19.39671 19.40395 19.41823 19.45326 19.48333 19.51151 19.57556 19.59808 19.64957 19.68443 49.97166 49.98249 49.99955 50.01750 50.03571 50.04827 50.05777 50.12257 66.99414 67.05751 67.09075 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 1.183817 -0.478006 -0.381736 -0.397489 -1.066940 0.574733 0.593215 0.474657 0.416881 -0.754473 0.367491 -0.664475 0.298134 0.389237 0.350935 -0.743926 0.271271 -0.716875 0.324211 -0.632918 0.257094 0.371310 -0.563404 0.313288 0.235570 -0.653370 0.391750 0.240019 -0.00000 -3.8367 0.7905 -0.6393 3.9692 -58.9003 -72.8066 -77.2124 8.4226 -1.6735 3.5314 10.7395 -3.1669 -7.5726 8.4226 -1.6735 3.5314 -19.7121 37.5162 -26.4465 -36.0591 -39.1713 -34.3789 -17.5736 -13.2645 24.6431 3.9530 -1423.5363 -956.3532 -704.4672 106.3198 -28.3544 32.4412 55.9984 50.4322 16.6664 -485.5085 -333.5779 -306.6496 -11.7280 -30.0899 -12.9099 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-150 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5607255 RMSD=3.048e-09 Dipole=-1.4989301,0.3938908,-0.1913268 Quadrupole=8.4702764,-3.3007193,-5.169557,5.9212381,-0.9598865,2.7361579 PG=C01 [X(B1F3H16O8)] 0 0.7406395493 -1.4537646604 -0.1807871279 0 0.6373633582 -0.4227618538 -1.1749467808 0 -0.4644862892 -2.1831064219 -0.1629046278 0 1.8415263401 -2.223994669 -0.4366878038 0 0.8820998243 -0.8058708307 1.1703278548 0 0.009494294 -0.4677232249 1.5727920068 0 1.5299315581 0.0060231243 1.1904872788 0 -0.5124843633 2.5123928769 0.1730152811 0 -1.8795923117 1.6531491622 -1.3728884465 0 2.2585825815 1.3071160122 1.1572190307 0 1.5552687916 1.9849957587 1.1521735734 0 -1.2423433785 0.2830403868 2.1115518462 0 -2.0349123222 -0.0105847129 1.6326777001 0 2.7040189132 1.3405451421 0.2845602717 0 -1.0862848083 1.2234903597 1.8933429302 0 -0.2092790221 2.6686442012 1.1131749138 0 -0.3822358711 3.5920623693 1.3204688691 0 -0.94335109 1.9303393077 -1.2963200744 0 -0.4226259351 1.1298338977 -1.4570284456 0 -2.9447747537 -1.2145805746 0.3798960551 0 -3.5328153038 -1.8856812906 0.741078755 0 -2.1289886101 -1.6775784274 0.1065629935 0 3.1366135463 0.8620023756 -1.4094060847 0 2.3861557404 0.2885156782 -1.6281776132 0 3.925218501 0.3388731004 -1.5839880182 0 -3.5174175221 0.9396066383 -1.2818363061 0 -3.4680502916 0.1115704853 -0.7681903722 0 -4.032579435 0.748476344 -2.0706492053