Gaussian 16 GINC-CIBELES2-046 LAMSABHI Optimization 5H2O-BF3/ CONF21 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7767,.0455,.4329;-.4448,2.0674,.8788;-1.1345,1.576,1.3808;-2.2331,.2974,1.9038;-1.7649,-.4788,1.5691;-.8942,2.393,.068;-3.0647,.3144,1.4261;.9654,.311,-.075;.3997,1.097,.3912;-1.567,2.3838,-1.5827;-1.0411,2.88,-2.2128;-1.4154,1.4549,-1.7973;3.0636,-.8087,1.0687;2.7366,-1.3735,1.7744;3.2379,-1.4044,.3329;.1931,-.8955,-.5875;-.7247,-.4176,-1.5164;1.1083,-1.7639,-1.1318;-.4784,-1.5007,.4847; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070918/Gau-9808.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070918/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF21/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 5H2O-BF3/ CONF21 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 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 (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 1 1 2 2 2 3 4 4 6 8 8 10 10 13 13 16 16 16 8 13 3 6 9 4 5 7 10 9 16 11 12 14 15 17 18 19 0.9933 1.6703 0.9844 0.9826 1.3756 1.765 0.9663 0.9592 1.7825 1.0748 1.5214 0.9591 0.9653 0.9612 0.9627 1.3906 1.3741 1.4024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 6 2 3 3 5 2 1 1 9 6 6 11 1 1 14 8 8 8 17 17 18 1 2 2 2 3 4 4 4 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 13 6 9 9 4 5 7 7 10 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 163.8652 105.4146 104.9978 102.8312 161.5737 100.2315 112.2903 105.1804 159.2384 113.8018 112.0131 117.312 113.5031 98.7167 105.4091 108.5353 99.4977 105.0137 106.7093 107.2499 109.1344 113.0875 110.0605 110.4288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 2 2 9 9 8 8 5 5 -1 -2 177.2665 estimate D2E/DX2|estimate D2E/DX2 173.5052 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 13 13 8 8 6 9 3 9 3 3 6 6 2 2 3 2 2 1 1 1 9 9 9 6 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 6 6 8 8 8 8 8 8 10 13 8 8 13 13 3 3 6 6 8 8 8 8 4 4 5 10 10 16 16 16 16 16 16 11 14 9 16 14 15 4 4 10 10 1 16 1 16 5 7 7 11 12 17 18 19 17 18 19 12 15 153.0759 17.083 -78.9135 30.5443 80.1092 -28.0921 -82.7309 27.0311 -94.3183 39.8742 156.7309 -69.0766 24.1931 -87.0036 -116.637 -106.0558 5.0326 -166.8778 -45.4168 74.2257 58.799 -179.74 -60.0974 106.9347 105.6708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 563.4083964507 19 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= 258 RedAO= T EigKep= 2.40D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 27 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00104 0.00371 0.00583 0.00644 0.01107 0.01571 0.01953 0.02343 0.02700 0.03487 0.03754 0.04806 0.05440 0.05727 0.06153 0.06342 0.07107 0.07545 0.09704 0.11117 0.11895 0.12190 0.12960 0.13688 0.14073 0.15002 0.15892 0.15956 0.19555 0.22199 0.23637 0.25281 0.26543 0.27729 0.33182 0.35573 0.41774 0.45730 0.49411 0.49976 0.50500 0.52275 0.54317 0.54951 0.55033 0.55489 0.55895 0.57344 0.81995 2.99687 -5.47640958e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 1.86981 3.24270 1.85541 1.85407 2.69378 3.38791 1.83629 1.81685 3.39913 2.00107 2.88216 1.81670 1.83582 1.81881 1.83055 2.63672 2.62161 2.66474 2.71522 1.84771 1.85823 1.81737 2.75486 1.76242 2.19975 1.86197 2.73371 1.99895 1.94438 2.02210 2.24404 1.78722 1.86157 2.15628 1.67434 1.85857 1.86695 1.86366 1.89514 1.97738 1.92455 1.93232 3.09144 3.02562 2.78610 0.44851 -2.02850 -0.03386 1.66926 -0.25763 -1.43437 0.52130 -1.44830 0.85618 2.90842 -1.07028 -0.15769 -2.25529 -2.32368 -2.29731 -0.14316 -2.82301 -0.70083 1.38335 1.13402 -3.02699 -0.94280 2.12396 1.90242 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00006 0.00042 -0.00005 -0.00005 0.00016 0.00031 -0.00003 -0.00002 0.00016 -0.00009 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00000 -0.00001 -0.00007 0.00004 0.00005 0.00006 0.00005 -0.00010 0.00041 0.00004 0.00000 0.00015 0.00010 -0.00001 -0.00009 0.00009 -0.00001 -0.00022 -0.00012 0.00005 0.00000 -0.00004 -0.00002 0.00003 0.00001 0.00001 -0.00014 -0.00008 0.00020 -0.00003 0.00023 0.00011 0.00019 0.00008 -0.00020 -0.00011 -0.00024 0.00001 -0.00030 -0.00004 -0.00012 -0.00034 -0.00044 0.00049 0.00050 0.00033 0.00035 0.00033 0.00002 0.00003 0.00001 0.00005 -0.00024 0.00001 -0.00002 0.00001 0.00001 0.00013 -0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00007 0.00002 0.00003 -0.00003 -0.00001 -0.00004 0.00007 -0.00007 -0.00007 0.00019 -0.00002 0.00003 -0.00004 0.00007 0.00000 -0.00012 0.00004 0.00002 -0.00015 -0.00011 -0.00005 0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00005 -0.00002 0.00007 0.00004 0.00001 -0.00020 0.00005 -0.00000 -0.00012 -0.00013 0.00023 0.00030 0.00022 0.00030 -0.00008 -0.00011 -0.00017 -0.00008 -0.00009 -0.00007 -0.00006 -0.00008 -0.00008 -0.00007 -0.00008 -0.00001 -0.00027 -0.00005 0.00040 -0.00004 -0.00003 0.00029 0.00030 -0.00001 -0.00001 0.00014 -0.00014 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00011 0.00002 0.00002 -0.00010 0.00002 0.00001 0.00013 -0.00003 -0.00017 0.00059 0.00002 0.00003 0.00011 0.00016 -0.00000 -0.00021 0.00013 0.00001 -0.00037 -0.00023 0.00000 0.00002 -0.00003 -0.00004 0.00003 0.00002 -0.00000 -0.00010 -0.00010 0.00028 0.00001 0.00024 -0.00009 0.00024 0.00008 -0.00031 -0.00024 -0.00001 0.00031 -0.00007 0.00025 -0.00020 -0.00045 -0.00061 0.00041 0.00041 0.00026 0.00029 0.00025 -0.00006 -0.00003 -0.00007 0.00004 -0.00051 1.86976 3.24310 1.85536 1.85404 2.69407 3.38821 1.83628 1.81683 3.39927 2.00093 2.88217 1.81670 1.83578 1.81880 1.83055 2.63662 2.62163 2.66477 2.71512 1.84773 1.85823 1.81750 2.75484 1.76225 2.20035 1.86199 2.73374 1.99906 1.94454 2.02210 2.24383 1.78735 1.86158 2.15590 1.67411 1.85857 1.86696 1.86363 1.89510 1.97741 1.92458 1.93232 3.09134 3.02552 2.78638 0.44852 -2.02826 -0.03395 1.66950 -0.25756 -1.43469 0.52106 -1.44831 0.85649 2.90835 -1.07003 -0.15789 -2.25574 -2.32429 -2.29690 -0.14275 -2.82275 -0.70054 1.38360 1.13396 -3.02702 -0.94288 2.12400 1.90191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.001226 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.716330e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 6 8 8 10 10 13 13 16 16 16 8 13 3 6 9 4 5 7 10 9 16 11 12 14 15 17 18 19 0.9895 1.716 0.9818 0.9811 1.4255 1.7928 0.9717 0.9614 1.7987 1.0589 1.5252 0.9614 0.9715 0.9625 0.9687 1.3953 1.3873 1.4101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 6 2 3 3 5 2 1 1 9 6 6 11 1 1 14 8 8 8 17 17 18 1 2 2 2 3 4 4 4 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 13 6 9 9 4 5 7 7 10 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 155.5707 105.8661 106.4685 104.1275 157.842 100.9792 126.0364 106.683 156.63 114.5315 111.4046 115.8579 128.574 102.4003 106.6602 123.5455 95.9327 106.488 106.9683 106.7797 108.5836 113.2955 110.2688 110.7138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 2 9 8 5 -1 177.1263 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 13 13 8 8 6 9 3 9 3 3 6 6 2 2 3 2 2 1 1 1 9 9 9 6 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 6 6 8 8 8 8 8 8 10 8 8 13 13 3 3 6 6 8 8 8 8 4 4 5 10 10 16 16 16 16 16 16 11 9 16 14 15 4 4 10 10 1 16 1 16 5 7 7 11 12 17 18 19 17 18 19 12 159.6317 25.6976 -116.2245 -1.9403 95.6416 -14.7614 -82.1835 29.8682 -82.9815 49.0555 166.6403 -61.3227 -9.0351 -129.2186 -133.1368 -131.6264 -8.2027 -161.7466 -40.1547 79.2603 64.9744 -173.4337 -54.0187 121.6939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0182948321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7767,.0455,.4329;-.4448,2.0674,.8788;-1.1345,1.576,1.3808;-2.2331,.2974,1.9038;-1.7649,-.4788,1.5691;-.8943,2.393,.068;-3.0647,.3144,1.4261;.9654,.311,-.075;.3997,1.097,.3912;-1.567,2.3838,-1.5827;-1.0411,2.88,-2.2128;-1.4154,1.4549,-1.7973;3.0636,-.8087,1.0687;2.7366,-1.3735,1.7744;3.2379,-1.4044,.3329;.1931,-.8955,-.5875;-.7247,-.4176,-1.5164;1.1083,-1.7639,-1.1318;-.4784,-1.5007,.4847; 0.000000 3.036736 0.000000 3.422847 0.984434 0.000000 4.278501 2.716886 1.765046 0.000000 3.756098 2.949916 2.157576 0.966343 0.000000 3.574633 0.982602 1.564876 3.091012 3.355386 0.000000 4.949539 3.199446 2.306441 0.959165 1.529458 3.297897 0.000000 0.993302 2.446065 2.851198 3.761206 3.283498 2.795276 4.300639 0.000000 1.733104 1.375650 1.887439 3.139911 2.925051 1.859649 3.699413 1.074831 0.000000 4.550858 2.723664 3.101965 4.117317 4.262311 1.782505 3.946972 3.603114 3.069146 0.000000 4.793139 3.251775 3.824081 5.003721 5.109622 2.336819 4.890738 3.898192 3.469243 0.959085 0.000000 4.141173 2.911772 3.192809 3.963119 3.897906 2.151908 3.796221 3.153210 2.865626 0.965322 1.530912 0.000000 1.670316 4.540520 4.838154 5.475036 4.865500 5.188138 6.240607 2.638969 3.344721 6.218023 6.420522 5.779159 0.000000 2.175918 4.771073 4.882616 5.244745 4.594140 5.502901 6.051947 3.065156 3.671266 6.626333 6.947040 6.164072 0.961204 0.000000 2.060921 5.090534 5.394325 5.941046 5.235683 5.618314 6.623618 2.876333 3.783678 6.411457 6.568617 5.862270 0.962691 1.526469 0.000000 2.105763 3.366798 3.427106 3.676403 2.942428 3.525094 4.016432 1.521419 2.229488 3.852554 4.291803 3.094400 3.315124 3.503748 3.221281 0.000000 3.204844 3.462734 3.540721 3.805842 3.256674 3.230911 3.830155 2.337713 2.682785 2.926069 3.385206 2.015537 4.602897 4.870691 4.482799 1.390555 0.000000 2.483751 4.597109 4.743274 4.962761 4.147439 4.767593 5.317551 2.332942 3.317655 4.956214 5.230180 4.144002 3.094831 3.354072 2.609535 1.374065 2.306560 0.000000 2.734717 3.589899 3.271021 2.885475 1.968510 3.937967 3.296937 2.383325 2.743712 4.533046 5.175327 3.849813 3.655894 3.466378 3.720618 1.402412 2.288720 2.280358 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4272,.2767,1.1698;1.5342,.9145,1.3831;1.7252,1.4841,.6032;1.7367,2.1202,-1.0432;.9089,1.7492,-1.3764;2.1427,.1473,1.3014;2.4243,1.7237,-1.5816;-.5969,-.154,.8354;.3035,.3571,1.124;2.7713,-1.4317,.7639;2.719,-2.1133,1.4367;2.0847,-1.6517,.1221;-3.0047,.7945,1.3523;-3.1548,1.533,.7556;-3.4637,.0506,.949;-.7219,-.5802,-.6198;.3532,-1.4217,-.8837;-1.9395,-1.2016,-.7592;-.6557,.5562,-1.4389; 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0.000000 3.075839 0.000000 3.435628 0.981839 0.000000 4.129037 2.727388 1.792804 0.000000 3.674543 2.947084 2.195899 0.971724 0.000000 3.635200 0.981132 1.566317 3.153442 3.314460 0.000000 5.038103 3.432751 2.483256 0.961434 1.550808 3.673354 0.000000 0.989461 2.479723 2.905317 3.741848 3.277312 2.844187 4.584532 0.000000 1.723481 1.425486 1.946678 3.133448 2.920541 1.917646 3.974427 1.058920 0.000000 4.593652 2.727297 3.103550 4.192295 4.117790 1.798744 4.458317 3.626902 3.096977 0.000000 5.210910 3.462247 3.961152 5.143216 5.075256 2.513191 5.394037 4.255051 3.796863 0.961357 0.000000 4.144726 2.962635 3.299168 4.168164 3.869407 2.220298 4.491973 3.155304 2.890117 0.971472 1.550314 0.000000 1.715965 4.696149 4.935944 5.292110 4.763793 5.332134 6.197617 2.648644 3.415006 6.274839 6.876708 5.747172 0.000000 2.386671 5.094592 5.187060 5.309859 4.822755 5.828003 6.200086 3.318940 3.943202 6.899045 7.570819 6.403475 0.962472 0.000000 2.055848 5.066416 5.268012 5.473421 4.801104 5.585129 6.316377 2.773011 3.701756 6.283209 6.874984 5.631090 0.968688 1.547232 0.000000 2.099211 3.367854 3.492348 3.736727 2.968048 3.494123 4.400909 1.525174 2.203686 3.707950 4.389285 2.946151 3.219643 3.800693 2.882491 0.000000 3.197629 3.535535 3.751860 4.174691 3.500007 3.262207 4.651452 2.348430 2.710242 2.790912 3.347142 1.867007 4.492782 5.153298 4.140517 1.395294 0.000000 2.443729 4.617269 4.788247 4.925748 4.088908 4.798176 5.598371 2.339321 3.299570 4.935253 5.499644 4.100186 2.820772 3.448004 2.123067 1.387298 2.324320 0.000000 2.762531 3.482968 3.202979 2.768197 1.847779 3.744554 3.348298 2.384406 2.670950 4.161055 5.007511 3.528384 3.679091 3.935182 3.410478 1.410121 2.301844 2.301497 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4015,.378,1.1762;1.6215,.9118,1.3693;1.7881,1.5291,.6242;1.55,2.3045,-.9746;.8866,1.7144,-1.3695;2.2263,.1521,1.2286;2.2277,2.4439,-1.6421;-.5873,-.1186,.9126;.3218,.3655,1.1585;2.7802,-1.4101,.53;3.1353,-2.1783,.986;1.9942,-1.7124,.0456;-3.0666,.7894,1.1225;-3.3923,1.6545,.8545;-3.2985,.1754,.41;-.6949,-.6469,-.5141;.2622,-1.6532,-.649;-1.9956,-1.1017,-.6757;-.4216,.4101,-1.4065; 1.2773053 0.7786905 0.6799486 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -5.56044602e-02 1.46104508e-01 4.61445890e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 -0.001898154 0.000715711 -0.001233043 -0.000640194 0.001586729 0.001185362 -0.000834197 0.000934199 0.000627296 0.001871082 0.003024713 0.002006164 0.002483107 -0.005089475 -0.002287531 -0.000750499 0.000931613 0.000315720 -0.004068515 -0.000367660 -0.000832613 0.002343397 0.001911008 0.001869301 0.001332433 -0.002738583 -0.001601722 -0.000694070 0.001744128 0.003746213 0.000832508 0.002334809 -0.003329542 0.000833677 -0.006291205 -0.001591504 -0.000095554 0.002605045 0.000198931 -0.000030382 -0.002004894 0.002956676 0.000955367 -0.002693544 -0.002909689 0.001256326 0.000751062 -0.001045251 -0.005304297 0.005696672 -0.003699091 0.006572021 -0.003471770 -0.002090695 -0.004164056 0.000421441 0.007715017 0.007715017 0.002769773 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.068289279121 -707.068289709052 -0.000000429931 -707.068289705404 0.000000003648 -707.068289718123 -0.000000012720 -707.068289718247 -0.000000000124 -707.068289718283 -0.000000000036 -707.068289718 6 7.049454722273e+02 -2.806800677466e+03 8.306489419922e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT7321.300S Fri Apr 21 22:29:41 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.523500 -0.756060 0.414636 -0.558805 0.289616 0.396324 0.266369 -0.960976 0.584899 -0.558511 0.265782 0.293388 -0.551201 0.278876 0.289926 0.938178 -0.394978 -0.363265 -0.397699 -0.00000 -24.65662 -24.65509 -24.65232 -19.17925 -19.16821 -19.14785 -19.14731 -19.14337 -6.87763 -1.21353 -1.17179 -1.16834 -1.07988 -1.05601 -1.04313 -1.03681 -1.02496 -0.61081 -0.60004 -0.57607 -0.57010 -0.56624 -0.55225 -0.53328 -0.51493 -0.50743 -0.45346 -0.43916 -0.43233 -0.42687 -0.42087 -0.41451 -0.40714 -0.40091 -0.38962 -0.38062 -0.37615 -0.35879 -0.34945 -0.34198 -0.33583 -0.01837 -0.00040 0.01820 0.04106 0.05665 0.07408 0.07922 0.09299 0.11351 0.11717 0.12527 0.13355 0.14067 0.14766 0.15662 0.15966 0.16233 0.17243 0.17554 0.18476 0.19431 0.20130 0.20434 0.22075 0.23450 0.23907 0.24334 0.25484 0.25870 0.26752 0.27337 0.28310 0.28952 0.29773 0.30100 0.31429 0.31729 0.33042 0.34142 0.34867 0.35460 0.37134 0.37644 0.39725 0.40187 0.42431 0.44717 0.45896 0.48120 0.48430 0.49989 0.50763 0.51261 0.52025 0.53930 0.54998 0.56217 0.56771 0.59046 0.62142 0.63366 0.64564 0.67540 0.74709 0.88866 0.91720 0.93579 0.94485 0.96519 0.97874 0.98845 0.99228 1.00919 1.01299 1.01819 1.03778 1.06317 1.07911 1.08156 1.09391 1.15037 1.21425 1.21798 1.24419 1.25495 1.27040 1.28496 1.30858 1.32087 1.32727 1.33358 1.35078 1.36307 1.36858 1.37908 1.38802 1.40343 1.41157 1.42624 1.44166 1.45115 1.45804 1.46889 1.48653 1.52828 1.55365 1.56782 1.58782 1.59936 1.60216 1.66698 1.68843 1.71968 1.73100 1.74711 1.79893 1.90415 1.93753 1.96094 1.97435 1.99861 2.02668 2.05294 2.06432 2.09195 2.19478 2.20840 2.22736 2.25205 2.26215 2.27229 2.35219 2.38783 2.41975 2.45231 2.46995 2.47948 2.59591 2.65073 2.65985 2.70485 2.74314 2.78433 2.86907 3.06844 3.07279 3.09610 3.10323 3.13211 3.15003 3.18974 3.19575 3.20752 3.26070 3.28771 3.29345 3.30251 3.32208 3.42647 3.59583 3.66013 3.69052 3.69791 3.76964 3.77633 3.79460 3.80289 3.81098 3.82987 3.83718 3.85068 3.86716 3.87868 3.88765 3.89738 3.91454 3.96178 3.97321 4.07421 4.24183 4.25647 4.37134 4.63953 4.65874 4.94817 4.95905 4.96512 4.99165 5.05978 5.31750 5.33928 5.35673 5.37232 5.44992 5.59003 5.61176 5.63575 5.64649 5.77805 6.29631 6.31905 6.36302 6.37408 6.43284 6.44051 6.44603 6.64217 6.65528 14.53330 49.83733 49.85368 49.86746 49.89886 49.94385 66.82024 66.83507 66.83905 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.492631 -0.711472 0.393789 -0.585010 0.282305 0.375908 0.278459 -0.901302 0.589343 -0.600966 0.286921 0.297407 -0.560965 0.279811 0.287749 0.950440 -0.385858 -0.374698 -0.394491 -0.00000 2.22290738e-01 5.41995378e-01 5.67937728e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5650 1.3776 0.1444 1.4960 -42.6108 -50.9525 -56.7699 -9.5425 -1.9950 -6.6108 7.5002 -0.8415 -6.6588 -9.5425 -1.9950 -6.6108 -17.1677 -13.9102 -18.3159 10.1842 14.5973 -7.2853 15.6634 1.4671 2.2301 -20.0333 -971.4942 -545.9097 -363.6971 -82.2693 35.0166 -71.6687 -24.0001 -9.1823 -28.8169 -169.0175 -250.1486 -132.2308 -52.8342 -13.2550 4.8596 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0682897 8.108E-9 1.638E-5 2.1578205,-1.7710759,-0.3867446,-3.8036236,2.6705405,-8.8948021 C01 [X(B1F3H10O5)] -0.2056784 0.1715476 0.5240854 -0.000009979 -0.000009788 0.000012839 -0.000000342 0.000009617 -0.000006382 -0.000002184 0.000003906 0.000010675 -0.000010032 0.000020395 -0.000003572 0.000006746 -0.000004781 -0.000006297 -0.000005190 0.000003678 -0.000002018 -0.000001717 -0.000013282 0.000006660 -0.000004463 0.000002813 0.000011694 0.000023031 -0.000023956 -0.000013445 0.000000157 -0.000023536 -0.000002672 0.000005270 0.000010471 0.000007272 -0.000004456 0.000004693 -0.000000949 0.000033493 0.000008375 -0.000008755 -0.000014739 0.000000329 0.000003703 -0.000011835 0.000000112 -0.000001350 -0.000018407 0.000054687 -0.000058530 0.000018528 -0.000014833 0.000034567 0.000013379 -0.000015388 -0.000004405 -0.000017261 -0.000013511 0.000020964 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7792,.0816,.552;-.4938,2.1333,.8435;-1.1684,1.6477,1.3661;-2.0867,.2416,1.9936;-1.7472,-.4697,1.4252;-.9484,2.4262,.0249;-3.0438,.1514,2.0068;1.0525,.4058,-.0362;.4445,1.1602,.3912;-1.6091,2.275,-1.6413;-1.497,2.8714,-2.387;-1.2686,1.4099,-1.923;2.9726,-1.0249,1.0959;2.9431,-1.4596,1.9541;2.7846,-1.7078,.4351;.3107,-.7527,-.6947;-.3792,-.2261,-1.7871;1.2687,-1.6907,-1.0512;-.5952,-1.2954,.2398; Gaussian 16 GINC-CIBELES2-046 LAMSABHI Optimization 5H2O-BF3/ CONF21 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7792,.0816,.552;-.4938,2.1333,.8435;-1.1684,1.6477,1.3661;-2.0867,.2416,1.9936;-1.7472,-.4697,1.4252;-.9484,2.4262,.0249;-3.0438,.1514,2.0068;1.0525,.4058,-.0362;.4445,1.1602,.3912;-1.6091,2.275,-1.6413;-1.497,2.8714,-2.387;-1.2686,1.4099,-1.923;2.9726,-1.0249,1.0959;2.9431,-1.4596,1.9541;2.7846,-1.7078,.4351;.3107,-.7527,-.6947;-.3792,-.2261,-1.7871;1.2687,-1.6907,-1.0512;-.5952,-1.2954,.2398; Optimization 5H2O-BF3/ CONF21 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF21/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 4 4 6 8 8 10 10 13 13 16 16 16 8 13 3 6 9 4 5 7 10 9 16 11 12 14 15 17 18 19 0.9895 1.716 0.9818 0.9811 1.4255 1.7928 0.9717 0.9614 1.7987 1.0589 1.5252 0.9614 0.9715 0.9625 0.9687 1.3953 1.3873 1.4101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 3 3 6 2 3 3 5 2 1 1 9 6 6 11 1 1 14 8 8 8 17 17 18 1 2 2 2 3 4 4 4 6 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 13 6 9 9 4 5 7 7 10 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 155.5707 105.8661 106.4685 104.1275 157.842 100.9792 126.0364 106.683 156.63 114.5315 111.4046 115.8579 128.574 102.4003 106.6602 123.5455 95.9327 106.488 106.9683 106.7797 108.5836 113.2955 110.2688 110.7138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 2 2 9 9 8 8 5 5 -1 -2 177.1263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.3551 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 13 13 8 8 6 9 3 9 3 3 6 6 2 2 3 2 2 1 1 1 9 9 9 6 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 6 6 8 8 8 8 8 8 10 13 8 8 13 13 3 3 6 6 8 8 8 8 4 4 5 10 10 16 16 16 16 16 16 11 14 9 16 14 15 4 4 10 10 1 16 1 16 5 7 7 11 12 17 18 19 17 18 19 12 15 159.6317 25.6976 -116.2245 -1.9403 95.6416 -14.7614 -82.1835 29.8682 -82.9815 49.0555 166.6403 -61.3227 -9.0351 -129.2186 -133.1368 -131.6264 -8.2027 -161.7466 -40.1547 79.2603 64.9744 -173.4337 -54.0187 121.6939 109.0008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00058 0.00084 0.00160 0.00223 0.00287 0.00324 0.00490 0.00639 0.01097 0.01199 0.01318 0.01695 0.01838 0.01971 0.02375 0.02486 0.02943 0.03066 0.03917 0.04089 0.04929 0.05344 0.06392 0.07229 0.08485 0.09529 0.10075 0.10327 0.11008 0.11859 0.13782 0.15109 0.18892 0.21822 0.28140 0.29115 0.31781 0.37811 0.40186 0.46202 0.46487 0.47450 0.49450 0.49715 0.51268 0.53993 0.54285 0.54317 0.68615 1.12481 Angle between quadratic step and forces= 70.63 degrees. 1 2 3 0.00265615 0.00000583 0.00000000 0.00000535 0.00000080 0.00000080 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 1.86981 3.24270 1.85541 1.85407 2.69378 3.38791 1.83629 1.81685 3.39913 2.00107 2.88216 1.81670 1.83582 1.81881 1.83055 2.63672 2.62161 2.66474 2.71522 1.84771 1.85823 1.81737 2.75486 1.76242 2.19975 1.86197 2.73371 1.99895 1.94438 2.02210 2.24404 1.78722 1.86157 2.15628 1.67434 1.85857 1.86695 1.86366 1.89514 1.97738 1.92455 1.93232 3.09144 3.02562 2.78610 0.44851 -2.02850 -0.03386 1.66926 -0.25763 -1.43437 0.52130 -1.44830 0.85618 2.90842 -1.07028 -0.15769 -2.25529 -2.32368 -2.29731 -0.14316 -2.82301 -0.70083 1.38335 1.13402 -3.02699 -0.94280 2.12396 1.90242 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00032 -0.00010 0.00005 0.00094 0.00097 0.00001 -0.00002 -0.00060 -0.00038 0.00005 0.00002 -0.00003 0.00003 0.00004 -0.00029 0.00011 0.00014 0.00015 0.00006 0.00016 0.00012 -0.00155 0.00018 0.00340 0.00012 0.00106 -0.00001 -0.00001 -0.00000 -0.00250 0.00018 -0.00002 -0.00237 -0.00076 -0.00022 0.00015 -0.00012 -0.00011 0.00006 0.00010 -0.00009 0.00005 0.00001 0.00102 0.00103 0.00137 -0.00047 0.00039 0.00017 -0.00311 -0.00286 0.00268 0.00258 0.00250 0.00240 -0.00249 -0.00503 -0.00417 0.00373 0.00193 -0.00023 -0.00015 -0.00037 -0.00021 -0.00013 -0.00035 -0.00185 -0.00246 0.00008 -0.00032 -0.00010 0.00005 0.00094 0.00097 0.00001 -0.00002 -0.00060 -0.00038 0.00005 0.00002 -0.00003 0.00003 0.00004 -0.00029 0.00011 0.00014 0.00015 0.00006 0.00016 0.00012 -0.00155 0.00017 0.00340 0.00012 0.00106 -0.00001 -0.00001 -0.00000 -0.00250 0.00018 -0.00002 -0.00237 -0.00076 -0.00022 0.00015 -0.00012 -0.00011 0.00006 0.00010 -0.00009 0.00005 0.00001 0.00102 0.00103 0.00137 -0.00047 0.00039 0.00017 -0.00311 -0.00286 0.00268 0.00258 0.00250 0.00240 -0.00249 -0.00503 -0.00417 0.00373 0.00193 -0.00023 -0.00015 -0.00037 -0.00021 -0.00013 -0.00035 -0.00185 -0.00246 1.86989 3.24238 1.85530 1.85412 2.69471 3.38887 1.83630 1.81683 3.39853 2.00069 2.88222 1.81672 1.83579 1.81884 1.83059 2.63643 2.62172 2.66488 2.71537 1.84777 1.85838 1.81749 2.75332 1.76259 2.20315 1.86209 2.73477 1.99894 1.94437 2.02210 2.24154 1.78740 1.86155 2.15391 1.67358 1.85835 1.86710 1.86354 1.89504 1.97743 1.92465 1.93223 3.09149 3.02563 2.78712 0.44954 -2.02713 -0.03433 1.66965 -0.25747 -1.43748 0.51844 -1.44563 0.85876 2.91092 -1.06788 -0.16018 -2.26032 -2.32785 -2.29358 -0.14123 -2.82324 -0.70098 1.38298 1.13381 -3.02712 -0.94316 2.12211 1.89997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.012489 0.002658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.694868e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 564.1560954140 19 19 19 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) -0.0181218855 0.000000 3.075839 0.000000 3.435628 0.981839 0.000000 4.129037 2.727388 1.792804 0.000000 3.674543 2.947084 2.195899 0.971724 0.000000 3.635200 0.981132 1.566317 3.153442 3.314460 0.000000 5.038103 3.432751 2.483256 0.961434 1.550808 3.673354 0.000000 0.989461 2.479723 2.905317 3.741848 3.277312 2.844187 4.584532 0.000000 1.723481 1.425486 1.946678 3.133448 2.920541 1.917646 3.974427 1.058920 0.000000 4.593652 2.727297 3.103550 4.192295 4.117790 1.798744 4.458317 3.626902 3.096977 0.000000 5.210910 3.462247 3.961152 5.143216 5.075256 2.513191 5.394037 4.255051 3.796863 0.961357 0.000000 4.144726 2.962635 3.299168 4.168164 3.869407 2.220298 4.491973 3.155304 2.890117 0.971472 1.550314 0.000000 1.715965 4.696149 4.935944 5.292110 4.763793 5.332134 6.197617 2.648644 3.415006 6.274839 6.876708 5.747172 0.000000 2.386671 5.094592 5.187060 5.309859 4.822755 5.828003 6.200086 3.318940 3.943202 6.899045 7.570819 6.403475 0.962472 0.000000 2.055848 5.066416 5.268012 5.473421 4.801104 5.585129 6.316377 2.773011 3.701756 6.283209 6.874984 5.631090 0.968688 1.547232 0.000000 2.099211 3.367854 3.492348 3.736727 2.968048 3.494123 4.400909 1.525174 2.203686 3.707950 4.389285 2.946151 3.219643 3.800693 2.882491 0.000000 3.197629 3.535535 3.751860 4.174691 3.500007 3.262207 4.651452 2.348430 2.710242 2.790912 3.347142 1.867007 4.492782 5.153298 4.140517 1.395294 0.000000 2.443729 4.617269 4.788247 4.925748 4.088908 4.798176 5.598371 2.339321 3.299570 4.935253 5.499644 4.100186 2.820772 3.448004 2.123067 1.387298 2.324320 0.000000 2.762531 3.482968 3.202979 2.768197 1.847779 3.744554 3.348298 2.384406 2.670950 4.161055 5.007511 3.528384 3.679091 3.935182 3.410478 1.410121 2.301844 2.301497 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4015,.378,1.1762;1.6215,.9118,1.3693;1.7881,1.5291,.6242;1.55,2.3045,-.9746;.8866,1.7144,-1.3695;2.2263,.1521,1.2286;2.2277,2.4439,-1.6421;-.5873,-.1186,.9126;.3218,.3655,1.1585;2.7802,-1.4101,.53;3.1353,-2.1783,.986;1.9942,-1.7124,.0456;-3.0666,.7894,1.1225;-3.3923,1.6545,.8545;-3.2985,.1754,.41;-.6949,-.6469,-.5141;.2622,-1.6532,-.649;-1.9956,-1.1017,-.6757;-.4216,.4101,-1.4065; 1.2773053 0.7786905 0.6799486 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= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068289718287 -707.068289718 1 7.049454746756e+02 -2.806800700641e+03 8.306489627191e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.74D+01 9.03D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.91D+00 1.95D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.07D-02 1.54D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 8.73D-05 9.65D-04. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.50D-07 4.23D-05. 35 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.18D-10 1.11D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 9.20D-14 3.51D-08. 2 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 8.78D-17 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 326 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 63.942 -1.299 56.169 0.182 -0.741 51.139 71.052 -0.785 67.001 0.887 -0.647 61.965 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2225.300S Fri Apr 21 22:34:20 2023 -24.65662 -24.65509 -24.65232 -19.17925 -19.16821 -19.14785 -19.14731 -19.14337 -6.87763 -1.21353 -1.17179 -1.16834 -1.07988 -1.05601 -1.04313 -1.03681 -1.02496 -0.61081 -0.60004 -0.57607 -0.57010 -0.56624 -0.55225 -0.53328 -0.51493 -0.50743 -0.45346 -0.43916 -0.43233 -0.42687 -0.42087 -0.41451 -0.40714 -0.40091 -0.38962 -0.38062 -0.37615 -0.35879 -0.34945 -0.34198 -0.33583 -0.01837 -0.00040 0.01820 0.04106 0.05665 0.07408 0.07922 0.09299 0.11351 0.11717 0.12527 0.13355 0.14067 0.14766 0.15662 0.15966 0.16233 0.17243 0.17554 0.18476 0.19431 0.20130 0.20434 0.22075 0.23450 0.23907 0.24334 0.25484 0.25870 0.26752 0.27337 0.28310 0.28952 0.29773 0.30100 0.31429 0.31729 0.33042 0.34142 0.34867 0.35460 0.37134 0.37644 0.39725 0.40187 0.42431 0.44717 0.45896 0.48120 0.48430 0.49989 0.50763 0.51261 0.52025 0.53930 0.54998 0.56217 0.56771 0.59046 0.62142 0.63366 0.64564 0.67540 0.74709 0.88866 0.91720 0.93579 0.94485 0.96519 0.97874 0.98845 0.99228 1.00919 1.01299 1.01819 1.03778 1.06317 1.07911 1.08156 1.09391 1.15037 1.21425 1.21798 1.24419 1.25495 1.27040 1.28496 1.30858 1.32087 1.32727 1.33358 1.35078 1.36307 1.36858 1.37908 1.38802 1.40343 1.41157 1.42624 1.44166 1.45115 1.45804 1.46889 1.48653 1.52828 1.55365 1.56782 1.58782 1.59936 1.60216 1.66698 1.68843 1.71968 1.73100 1.74711 1.79893 1.90415 1.93753 1.96094 1.97435 1.99861 2.02668 2.05294 2.06432 2.09195 2.19478 2.20840 2.22736 2.25205 2.26215 2.27229 2.35219 2.38783 2.41975 2.45231 2.46995 2.47948 2.59591 2.65073 2.65985 2.70485 2.74314 2.78433 2.86907 3.06844 3.07279 3.09610 3.10323 3.13211 3.15003 3.18974 3.19575 3.20752 3.26070 3.28771 3.29345 3.30251 3.32208 3.42647 3.59583 3.66013 3.69052 3.69791 3.76964 3.77633 3.79460 3.80289 3.81098 3.82987 3.83718 3.85068 3.86716 3.87868 3.88765 3.89738 3.91454 3.96178 3.97321 4.07421 4.24183 4.25647 4.37134 4.63953 4.65874 4.94817 4.95905 4.96512 4.99165 5.05978 5.31750 5.33928 5.35673 5.37232 5.44992 5.59003 5.61176 5.63575 5.64649 5.77805 6.29631 6.31905 6.36302 6.37408 6.43284 6.44051 6.44603 6.64217 6.65528 14.53330 49.83733 49.85368 49.86746 49.89886 49.94385 66.82024 66.83507 66.83905 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.492631 -0.711471 0.393788 -0.585010 0.282305 0.375907 0.278459 -0.901303 0.589343 -0.600966 0.286921 0.297407 -0.560965 0.279811 0.287749 0.950440 -0.385859 -0.374698 -0.394491 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.058224 -0.024246 0.180671 -0.016637 0.006595 0.950440 -0.385859 -0.374698 -0.394491 0.00000 2.22290817e-01 5.41995452e-01 5.67940755e-02 6.39423453e+01 -1.29919535e+00 5.61691877e+01 1.82056859e-01 -7.41482182e-01 5.11390923e+01 -0.0005 0.0006 0.0007 0.8155 1.8449 3.6693 22.1655 39.4841 45.3536 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1574 39.4840 45.3520 79.1824 89.4063 124.2850 159.1376 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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) 0 1-A -707.0682897 2.462E-9 1.637E-5 0.1380968 0.154135 -706.9141548 -706.9132106 -706.9739378 2.1578197,-1.7710743,-0.3867454,-3.803623,2.6705416,-8.8948011 C01 [X(B1F3H10O5)] -0.2056783 0.1715478 0.5240855 0.7498031 -0.2639296 0.2308628 -0.2872569 0.4627132 -0.180841 0.2628594 -0.1963403 0.3865826 -0.8305155 0.2194028 0.1236472 0.2102355 -0.9729514 0.0102435 0.1485733 -0.0212897 -0.8603233 0.4329624 0.1804306 -0.1694161 0.209096 0.5128718 -0.145798 -0.1917004 -0.1215951 0.4221617 -0.609728 0.0112888 0.1704428 0.0151656 -0.6769504 0.1115128 0.1969842 0.1006882 -0.7177992 0.4155819 -0.1128255 -0.1623133 -0.1225558 0.333843 0.0556187 -0.174536 0.0294192 0.4370062 0.2935862 -0.0480956 0.1519485 -0.049359 0.3504298 -0.0688831 0.1772619 -0.0889396 0.7191343 0.2288527 -0.0279584 -0.0205749 -0.0635443 0.281173 -0.0192816 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AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7792,.0816,.552;-.4938,2.1333,.8435;-1.1684,1.6477,1.3661;-2.0867,.2416,1.9936;-1.7472,-.4697,1.4252;-.9484,2.4262,.0249;-3.0438,.1514,2.0068;1.0525,.4058,-.0362;.4445,1.1602,.3912;-1.6091,2.275,-1.6413;-1.497,2.8714,-2.387;-1.2686,1.4099,-1.923;2.9726,-1.0249,1.0959;2.9431,-1.4596,1.9541;2.7846,-1.7078,.4351;.3107,-.7527,-.6947;-.3792,-.2261,-1.7871;1.2687,-1.6907,-1.0512;-.5952,-1.2954,.2398; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7792,.0816,.552;-.4938,2.1333,.8435;-1.1684,1.6477,1.3661;-2.0867,.2416,1.9936;-1.7472,-.4697,1.4252;-.9484,2.4262,.0249;-3.0438,.1514,2.0068;1.0525,.4058,-.0362;.4445,1.1602,.3912;-1.6091,2.275,-1.6413;-1.497,2.8714,-2.387;-1.2686,1.4099,-1.923;2.9726,-1.0249,1.0959;2.9431,-1.4596,1.9541;2.7846,-1.7078,.4351;.3107,-.7527,-.6947;-.3792,-.2261,-1.7871;1.2687,-1.6907,-1.0512;-.5952,-1.2954,.2398; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #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 5H2O-BF3/ CONF21 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 564.1560954140 19 19 19 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) -0.0181218855 0.000000 3.075839 0.000000 3.435628 0.981839 0.000000 4.129037 2.727388 1.792804 0.000000 3.674543 2.947084 2.195899 0.971724 0.000000 3.635200 0.981132 1.566317 3.153442 3.314460 0.000000 5.038103 3.432751 2.483256 0.961434 1.550808 3.673354 0.000000 0.989461 2.479723 2.905317 3.741848 3.277312 2.844187 4.584532 0.000000 1.723481 1.425486 1.946678 3.133448 2.920541 1.917646 3.974427 1.058920 0.000000 4.593652 2.727297 3.103550 4.192295 4.117790 1.798744 4.458317 3.626902 3.096977 0.000000 5.210910 3.462247 3.961152 5.143216 5.075256 2.513191 5.394037 4.255051 3.796863 0.961357 0.000000 4.144726 2.962635 3.299168 4.168164 3.869407 2.220298 4.491973 3.155304 2.890117 0.971472 1.550314 0.000000 1.715965 4.696149 4.935944 5.292110 4.763793 5.332134 6.197617 2.648644 3.415006 6.274839 6.876708 5.747172 0.000000 2.386671 5.094592 5.187060 5.309859 4.822755 5.828003 6.200086 3.318940 3.943202 6.899045 7.570819 6.403475 0.962472 0.000000 2.055848 5.066416 5.268012 5.473421 4.801104 5.585129 6.316377 2.773011 3.701756 6.283209 6.874984 5.631090 0.968688 1.547232 0.000000 2.099211 3.367854 3.492348 3.736727 2.968048 3.494123 4.400909 1.525174 2.203686 3.707950 4.389285 2.946151 3.219643 3.800693 2.882491 0.000000 3.197629 3.535535 3.751860 4.174691 3.500007 3.262207 4.651452 2.348430 2.710242 2.790912 3.347142 1.867007 4.492782 5.153298 4.140517 1.395294 0.000000 2.443729 4.617269 4.788247 4.925748 4.088908 4.798176 5.598371 2.339321 3.299570 4.935253 5.499644 4.100186 2.820772 3.448004 2.123067 1.387298 2.324320 0.000000 2.762531 3.482968 3.202979 2.768197 1.847779 3.744554 3.348298 2.384406 2.670950 4.161055 5.007511 3.528384 3.679091 3.935182 3.410478 1.410121 2.301844 2.301497 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4015,.378,1.1762;1.6215,.9118,1.3693;1.7881,1.5291,.6242;1.55,2.3045,-.9746;.8866,1.7144,-1.3695;2.2263,.1521,1.2286;2.2277,2.4439,-1.6421;-.5873,-.1186,.9126;.3218,.3655,1.1585;2.7802,-1.4101,.53;3.1353,-2.1783,.986;1.9942,-1.7124,.0456;-3.0666,.7894,1.1225;-3.3923,1.6545,.8545;-3.2985,.1754,.41;-.6949,-.6469,-.5141;.2622,-1.6532,-.649;-1.9956,-1.1017,-.6757;-.4216,.4101,-1.4065; 1.2773053 0.7786905 0.6799486 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= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068289718278 -707.068289718 1 7.049454712157e+02 -2.806800698768e+03 8.306489643053e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT33.200S Fri Apr 21 22:34:25 2023 -24.65662 -24.65509 -24.65232 -19.17925 -19.16821 -19.14785 -19.14731 -19.14337 -6.87763 -1.21353 -1.17179 -1.16834 -1.07988 -1.05601 -1.04313 -1.03681 -1.02496 -0.61081 -0.60004 -0.57607 -0.57010 -0.56624 -0.55225 -0.53328 -0.51493 -0.50743 -0.45346 -0.43916 -0.43233 -0.42687 -0.42087 -0.41451 -0.40714 -0.40091 -0.38962 -0.38062 -0.37615 -0.35879 -0.34945 -0.34198 -0.33583 -0.01837 -0.00040 0.01820 0.04106 0.05665 0.07408 0.07922 0.09299 0.11351 0.11717 0.12527 0.13355 0.14067 0.14766 0.15662 0.15966 0.16233 0.17243 0.17554 0.18476 0.19431 0.20130 0.20434 0.22075 0.23450 0.23907 0.24334 0.25484 0.25870 0.26752 0.27337 0.28310 0.28952 0.29773 0.30100 0.31429 0.31729 0.33042 0.34142 0.34867 0.35460 0.37134 0.37644 0.39725 0.40187 0.42431 0.44717 0.45896 0.48120 0.48430 0.49989 0.50763 0.51261 0.52025 0.53930 0.54998 0.56217 0.56771 0.59046 0.62142 0.63366 0.64564 0.67540 0.74709 0.88866 0.91720 0.93579 0.94485 0.96519 0.97874 0.98845 0.99228 1.00919 1.01299 1.01819 1.03778 1.06317 1.07911 1.08156 1.09391 1.15037 1.21425 1.21798 1.24419 1.25495 1.27040 1.28496 1.30858 1.32087 1.32727 1.33358 1.35078 1.36307 1.36858 1.37908 1.38802 1.40343 1.41157 1.42624 1.44166 1.45115 1.45804 1.46889 1.48653 1.52828 1.55365 1.56782 1.58782 1.59936 1.60216 1.66698 1.68843 1.71968 1.73100 1.74711 1.79893 1.90415 1.93753 1.96094 1.97435 1.99861 2.02668 2.05294 2.06432 2.09195 2.19478 2.20840 2.22736 2.25205 2.26215 2.27229 2.35219 2.38783 2.41975 2.45231 2.46995 2.47948 2.59591 2.65073 2.65985 2.70485 2.74314 2.78433 2.86907 3.06844 3.07279 3.09610 3.10323 3.13211 3.15003 3.18974 3.19575 3.20752 3.26070 3.28771 3.29345 3.30251 3.32208 3.42647 3.59583 3.66013 3.69052 3.69791 3.76964 3.77633 3.79460 3.80289 3.81098 3.82987 3.83718 3.85068 3.86716 3.87868 3.88765 3.89738 3.91454 3.96178 3.97321 4.07421 4.24183 4.25647 4.37134 4.63953 4.65874 4.94817 4.95905 4.96512 4.99165 5.05978 5.31750 5.33928 5.35673 5.37232 5.44992 5.59003 5.61176 5.63575 5.64649 5.77805 6.29631 6.31905 6.36302 6.37409 6.43284 6.44051 6.44603 6.64217 6.65528 14.53330 49.83733 49.85368 49.86746 49.89886 49.94385 66.82024 66.83507 66.83905 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.492631 -0.711472 0.393789 -0.585010 0.282305 0.375908 0.278459 -0.901302 0.589343 -0.600966 0.286921 0.297407 -0.560965 0.279811 0.287749 0.950440 -0.385858 -0.374698 -0.394491 -0.00000 0.5650 1.3776 0.1444 1.4960 -42.6108 -50.9525 -56.7699 -9.5425 -1.9950 -6.6109 7.5003 -0.8415 -6.6588 -9.5425 -1.9950 -6.6109 -17.1677 -13.9102 -18.3159 10.1842 14.5973 -7.2853 15.6634 1.4671 2.2301 -20.0333 -971.4942 -545.9097 -363.6971 -82.2693 35.0166 -71.6687 -24.0001 -9.1823 -28.8169 -169.0175 -250.1486 -132.2308 -52.8342 -13.2550 4.8596 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-046 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0682897 RMSD=3.904e-09 Dipole=-0.2056785,0.1715474,0.5240849 Quadrupole=2.1578225,-1.771077,-0.3867454,-3.8036242,2.6705401,-8.8948027 PG=C01 [X(B1F3H10O5)] 0 1.7792052165 0.0816400889 0.5519517467 0 -0.493766307 2.1333180828 0.8435056879 0 -1.1683677947 1.6476968292 1.3660887644 0 -2.0866651832 0.2416089129 1.9936172255 0 -1.7472155103 -0.4697094027 1.4252439789 0 -0.9483838585 2.4262372535 0.0248842016 0 -3.0437656417 0.1513882784 2.0067939221 0 1.0525218036 0.4058287173 -0.0361517983 0 0.4445456093 1.1601736 0.3912114336 0 -1.6090757072 2.2750221259 -1.6412792335 0 -1.4970488341 2.8713678644 -2.3869525609 0 -1.2686423632 1.4098544447 -1.9229670406 0 2.9726438956 -1.0248623409 1.0959122461 0 2.9431321265 -1.4596204494 1.9540886717 0 2.7846134782 -1.7077791098 0.435136034 0 0.310725852 -0.7527184275 -0.6946833898 0 -0.3792362762 -0.2260608651 -1.7871250914 0 1.2686949471 -1.690697602 -1.0511729941 0 -0.5952023406 -1.2954249616 0.2397704994 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7792,.0816,.552;-.4938,2.1333,.8435;-1.1684,1.6477,1.3661;-2.0867,.2416,1.9936;-1.7472,-.4697,1.4252;-.9484,2.4262,.0249;-3.0438,.1514,2.0068;1.0525,.4058,-.0362;.4445,1.1602,.3912;-1.6091,2.275,-1.6413;-1.497,2.8714,-2.387;-1.2686,1.4099,-1.923;2.9726,-1.0249,1.0959;2.9431,-1.4596,1.9541;2.7846,-1.7078,.4351;.3107,-.7527,-.6947;-.3792,-.2261,-1.7871;1.2687,-1.6907,-1.0512;-.5952,-1.2954,.2398; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #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 5H2O-BF3/ CONF21 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 564.1560954140 19 19 19 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) -0.0181218855 0.000000 3.075839 0.000000 3.435628 0.981839 0.000000 4.129037 2.727388 1.792804 0.000000 3.674543 2.947084 2.195899 0.971724 0.000000 3.635200 0.981132 1.566317 3.153442 3.314460 0.000000 5.038103 3.432751 2.483256 0.961434 1.550808 3.673354 0.000000 0.989461 2.479723 2.905317 3.741848 3.277312 2.844187 4.584532 0.000000 1.723481 1.425486 1.946678 3.133448 2.920541 1.917646 3.974427 1.058920 0.000000 4.593652 2.727297 3.103550 4.192295 4.117790 1.798744 4.458317 3.626902 3.096977 0.000000 5.210910 3.462247 3.961152 5.143216 5.075256 2.513191 5.394037 4.255051 3.796863 0.961357 0.000000 4.144726 2.962635 3.299168 4.168164 3.869407 2.220298 4.491973 3.155304 2.890117 0.971472 1.550314 0.000000 1.715965 4.696149 4.935944 5.292110 4.763793 5.332134 6.197617 2.648644 3.415006 6.274839 6.876708 5.747172 0.000000 2.386671 5.094592 5.187060 5.309859 4.822755 5.828003 6.200086 3.318940 3.943202 6.899045 7.570819 6.403475 0.962472 0.000000 2.055848 5.066416 5.268012 5.473421 4.801104 5.585129 6.316377 2.773011 3.701756 6.283209 6.874984 5.631090 0.968688 1.547232 0.000000 2.099211 3.367854 3.492348 3.736727 2.968048 3.494123 4.400909 1.525174 2.203686 3.707950 4.389285 2.946151 3.219643 3.800693 2.882491 0.000000 3.197629 3.535535 3.751860 4.174691 3.500007 3.262207 4.651452 2.348430 2.710242 2.790912 3.347142 1.867007 4.492782 5.153298 4.140517 1.395294 0.000000 2.443729 4.617269 4.788247 4.925748 4.088908 4.798176 5.598371 2.339321 3.299570 4.935253 5.499644 4.100186 2.820772 3.448004 2.123067 1.387298 2.324320 0.000000 2.762531 3.482968 3.202979 2.768197 1.847779 3.744554 3.348298 2.384406 2.670950 4.161055 5.007511 3.528384 3.679091 3.935182 3.410478 1.410121 2.301844 2.301497 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4015,.378,1.1762;1.6215,.9118,1.3693;1.7881,1.5291,.6242;1.55,2.3045,-.9746;.8866,1.7144,-1.3695;2.2263,.1521,1.2286;2.2277,2.4439,-1.6421;-.5873,-.1186,.9126;.3218,.3655,1.1585;2.7802,-1.4101,.53;3.1353,-2.1783,.986;1.9942,-1.7124,.0456;-3.0666,.7894,1.1225;-3.3923,1.6545,.8545;-3.2985,.1754,.41;-.6949,-.6469,-.5141;.2622,-1.6532,-.649;-1.9956,-1.1017,-.6757;-.4216,.4101,-1.4065; 1.2773053 0.7786905 0.6799486 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= 258 RedAO= T EigKep= 2.47D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068289718278 -707.068289718 1 7.049454712157e+02 -2.806800698768e+03 8.306489643053e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.8161 158.63 0.0369 0.000 40 42 0.13827 40 44 -0.13502 41 42 0.60915 41 43 -0.24538 41 44 -0.12583 -706.781052132 2 Singlet-A 7.9621 155.72 0.0501 0.000 40 42 0.52205 40 43 -0.38138 41 42 -0.10310 41 43 0.12781 41 44 -0.16184 3 Singlet-A 8.0852 153.35 0.0905 0.000 38 42 0.53857 38 43 0.21822 39 42 -0.33509 41 43 -0.10438 4 Singlet-A 8.1909 151.37 0.0137 0.000 38 42 0.35305 39 42 0.47228 39 43 -0.20062 40 44 0.14884 41 42 0.19276 41 43 0.14742 5 Singlet-A 8.4081 147.46 0.0094 0.000 39 42 -0.28392 41 42 0.25363 41 43 0.56931 6 Singlet-A 8.4918 146.00 0.0073 0.000 39 42 0.11330 40 42 0.44359 40 43 0.45461 41 44 0.23361 7 Singlet-A 8.6769 142.89 0.0063 0.000 37 42 0.19324 38 42 0.11566 39 42 0.22439 39 43 0.51526 40 44 -0.23875 41 43 0.15012 41 44 -0.17889 8 Singlet-A 8.8541 140.03 0.0122 0.000 37 42 0.47333 38 42 0.11042 38 43 -0.15065 40 43 -0.20709 41 43 -0.10825 41 44 0.39850 9 Singlet-A 8.8781 139.65 0.0103 0.000 37 42 -0.39323 38 43 0.14490 39 43 0.26614 40 43 -0.24106 41 44 0.41288 10 Singlet-A 9.0026 137.72 0.0002 0.000 39 43 0.31373 40 43 0.11472 40 44 0.58044 41 43 -0.15563 11 Singlet-A 9.0159 137.52 0.0014 0.000 36 42 0.63511 37 42 0.17239 38 42 -0.10057 38 43 0.21112 12 Singlet-A 9.1295 135.81 0.0020 0.000 36 42 -0.27607 37 42 0.19269 38 42 -0.18017 38 43 0.58044 13 Singlet-A 9.2157 134.54 0.0032 0.000 35 42 -0.13655 39 44 0.66040 40 43 0.12390 41 44 0.10511 14 Singlet-A 9.3116 133.15 0.0085 0.000 35 42 0.65515 39 44 0.14042 15 Singlet-A 9.4852 130.71 0.0036 0.000 35 42 -0.10552 37 43 0.67853 16 Singlet-A 9.5724 129.52 0.0096 0.000 34 42 -0.42978 36 43 0.52064 17 Singlet-A 9.6141 128.96 0.0031 0.000 34 42 -0.26841 36 43 -0.25174 41 45 0.55644 41 46 -0.10983 18 Singlet-A 9.6210 128.87 0.0073 0.000 34 42 0.38496 35 43 0.13245 36 43 0.34549 38 44 0.12099 41 45 0.38111 19 Singlet-A 9.6619 128.32 0.0011 0.000 33 42 -0.23351 34 42 -0.16936 35 43 0.16502 36 43 -0.11569 37 44 0.11145 38 44 0.58144 20 Singlet-A 9.7019 127.79 0.0371 0.000 33 42 0.42737 34 42 0.12694 35 43 -0.38429 38 44 0.33054 PT2165.500S Fri Apr 21 22:38:56 2023 -24.65662 -24.65509 -24.65232 -19.17925 -19.16821 -19.14785 -19.14731 -19.14337 -6.87763 -1.21353 -1.17179 -1.16834 -1.07988 -1.05601 -1.04313 -1.03681 -1.02496 -0.61081 -0.60004 -0.57607 -0.57010 -0.56624 -0.55225 -0.53328 -0.51493 -0.50743 -0.45346 -0.43916 -0.43233 -0.42687 -0.42087 -0.41451 -0.40714 -0.40091 -0.38962 -0.38062 -0.37615 -0.35879 -0.34945 -0.34198 -0.33583 -0.01837 -0.00040 0.01820 0.04106 0.05665 0.07408 0.07922 0.09299 0.11351 0.11717 0.12527 0.13355 0.14067 0.14766 0.15662 0.15966 0.16233 0.17243 0.17554 0.18476 0.19431 0.20130 0.20434 0.22075 0.23450 0.23907 0.24334 0.25484 0.25870 0.26752 0.27337 0.28310 0.28952 0.29773 0.30100 0.31429 0.31729 0.33042 0.34142 0.34867 0.35460 0.37134 0.37644 0.39725 0.40187 0.42431 0.44717 0.45896 0.48120 0.48430 0.49989 0.50763 0.51261 0.52025 0.53930 0.54998 0.56217 0.56771 0.59046 0.62142 0.63366 0.64564 0.67540 0.74709 0.88866 0.91720 0.93579 0.94485 0.96519 0.97874 0.98845 0.99228 1.00919 1.01299 1.01819 1.03778 1.06317 1.07911 1.08156 1.09391 1.15037 1.21425 1.21798 1.24419 1.25495 1.27040 1.28496 1.30858 1.32087 1.32727 1.33358 1.35078 1.36307 1.36858 1.37908 1.38802 1.40343 1.41157 1.42624 1.44166 1.45115 1.45804 1.46889 1.48653 1.52828 1.55365 1.56782 1.58782 1.59936 1.60216 1.66698 1.68843 1.71968 1.73100 1.74711 1.79893 1.90415 1.93753 1.96094 1.97435 1.99861 2.02668 2.05294 2.06432 2.09195 2.19478 2.20840 2.22736 2.25205 2.26215 2.27229 2.35219 2.38783 2.41975 2.45231 2.46995 2.47948 2.59591 2.65073 2.65985 2.70485 2.74314 2.78433 2.86907 3.06844 3.07279 3.09610 3.10323 3.13211 3.15003 3.18974 3.19575 3.20752 3.26070 3.28771 3.29345 3.30251 3.32208 3.42647 3.59583 3.66013 3.69052 3.69791 3.76964 3.77633 3.79460 3.80289 3.81098 3.82987 3.83718 3.85068 3.86716 3.87868 3.88765 3.89738 3.91454 3.96178 3.97321 4.07421 4.24183 4.25647 4.37134 4.63953 4.65874 4.94817 4.95905 4.96512 4.99165 5.05978 5.31750 5.33928 5.35673 5.37232 5.44992 5.59003 5.61176 5.63575 5.64649 5.77805 6.29631 6.31905 6.36302 6.37409 6.43284 6.44051 6.44603 6.64217 6.65528 14.53330 49.83733 49.85368 49.86746 49.89886 49.94385 66.82024 66.83507 66.83905 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.492631 -0.711472 0.393789 -0.585010 0.282305 0.375908 0.278459 -0.901302 0.589343 -0.600966 0.286921 0.297407 -0.560965 0.279811 0.287749 0.950440 -0.385858 -0.374698 -0.394491 -0.00000 0.5650 1.3776 0.1444 1.4960 -42.6108 -50.9525 -56.7699 -9.5425 -1.9950 -6.6109 7.5003 -0.8415 -6.6588 -9.5425 -1.9950 -6.6109 -17.1677 -13.9102 -18.3159 10.1842 14.5973 -7.2853 15.6634 1.4671 2.2301 -20.0333 -971.4942 -545.9097 -363.6971 -82.2693 35.0166 -71.6687 -24.0001 -9.1823 -28.8169 -169.0175 -250.1486 -132.2308 -52.8342 -13.2550 4.8596 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-046 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0682897 RMSD=3.904e-09 PG=C01 [X(B1F3H10O5)] 0 1.7792052165 0.0816400889 0.5519517467 0 -0.493766307 2.1333180828 0.8435056879 0 -1.1683677947 1.6476968292 1.3660887644 0 -2.0866651832 0.2416089129 1.9936172255 0 -1.7472155103 -0.4697094027 1.4252439789 0 -0.9483838585 2.4262372535 0.0248842016 0 -3.0437656417 0.1513882784 2.0067939221 0 1.0525218036 0.4058287173 -0.0361517983 0 0.4445456093 1.1601736 0.3912114336 0 -1.6090757072 2.2750221259 -1.6412792335 0 -1.4970488341 2.8713678644 -2.3869525609 0 -1.2686423632 1.4098544447 -1.9229670406 0 2.9726438956 -1.0248623409 1.0959122461 0 2.9431321265 -1.4596204494 1.9540886717 0 2.7846134782 -1.7077791098 0.435136034 0 0.310725852 -0.7527184275 -0.6946833898 0 -0.3792362762 -0.2260608651 -1.7871250914 0 1.2686949471 -1.690697602 -1.0511729941 0 -0.5952023406 -1.2954249616 0.2397704994 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:1.7792,.0816,.552;-.4938,2.1333,.8435;-1.1684,1.6477,1.3661;-2.0867,.2416,1.9936;-1.7472,-.4697,1.4252;-.9484,2.4262,.0249;-3.0438,.1514,2.0068;1.0525,.4058,-.0362;.4445,1.1602,.3912;-1.6091,2.275,-1.6413;-1.497,2.8714,-2.387;-1.2686,1.4099,-1.923;2.9726,-1.0249,1.0959;2.9431,-1.4596,1.9541;2.7846,-1.7078,.4351;.3107,-.7527,-.6947;-.3792,-.2261,-1.7871;1.2687,-1.6907,-1.0512;-.5952,-1.2954,.2398; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #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 5H2O-BF3/ CONF21 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 564.1560954140 19 19 19 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) -0.0181218855 0.000000 3.075839 0.000000 3.435628 0.981839 0.000000 4.129037 2.727388 1.792804 0.000000 3.674543 2.947084 2.195899 0.971724 0.000000 3.635200 0.981132 1.566317 3.153442 3.314460 0.000000 5.038103 3.432751 2.483256 0.961434 1.550808 3.673354 0.000000 0.989461 2.479723 2.905317 3.741848 3.277312 2.844187 4.584532 0.000000 1.723481 1.425486 1.946678 3.133448 2.920541 1.917646 3.974427 1.058920 0.000000 4.593652 2.727297 3.103550 4.192295 4.117790 1.798744 4.458317 3.626902 3.096977 0.000000 5.210910 3.462247 3.961152 5.143216 5.075256 2.513191 5.394037 4.255051 3.796863 0.961357 0.000000 4.144726 2.962635 3.299168 4.168164 3.869407 2.220298 4.491973 3.155304 2.890117 0.971472 1.550314 0.000000 1.715965 4.696149 4.935944 5.292110 4.763793 5.332134 6.197617 2.648644 3.415006 6.274839 6.876708 5.747172 0.000000 2.386671 5.094592 5.187060 5.309859 4.822755 5.828003 6.200086 3.318940 3.943202 6.899045 7.570819 6.403475 0.962472 0.000000 2.055848 5.066416 5.268012 5.473421 4.801104 5.585129 6.316377 2.773011 3.701756 6.283209 6.874984 5.631090 0.968688 1.547232 0.000000 2.099211 3.367854 3.492348 3.736727 2.968048 3.494123 4.400909 1.525174 2.203686 3.707950 4.389285 2.946151 3.219643 3.800693 2.882491 0.000000 3.197629 3.535535 3.751860 4.174691 3.500007 3.262207 4.651452 2.348430 2.710242 2.790912 3.347142 1.867007 4.492782 5.153298 4.140517 1.395294 0.000000 2.443729 4.617269 4.788247 4.925748 4.088908 4.798176 5.598371 2.339321 3.299570 4.935253 5.499644 4.100186 2.820772 3.448004 2.123067 1.387298 2.324320 0.000000 2.762531 3.482968 3.202979 2.768197 1.847779 3.744554 3.348298 2.384406 2.670950 4.161055 5.007511 3.528384 3.679091 3.935182 3.410478 1.410121 2.301844 2.301497 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.4015,.378,1.1762;1.6215,.9118,1.3693;1.7881,1.5291,.6242;1.55,2.3045,-.9746;.8866,1.7144,-1.3695;2.2263,.1521,1.2286;2.2277,2.4439,-1.6421;-.5873,-.1186,.9126;.3218,.3655,1.1585;2.7802,-1.4101,.53;3.1353,-2.1783,.986;1.9942,-1.7124,.0456;-3.0666,.7894,1.1225;-3.3923,1.6545,.8545;-3.2985,.1754,.41;-.6949,-.6469,-.5141;.2622,-1.6532,-.649;-1.9956,-1.1017,-.6757;-.4216,.4101,-1.4065; 1.2773053 0.7786905 0.6799486 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= 441 RedAO= T EigKep= 5.59D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.072248787900 -707.107780234008 -0.035531446108 -707.107968129415 -0.000187895407 -707.108239433254 -0.000271303839 -707.108257207140 -0.000017773886 -707.108258354949 -0.000001147810 -707.108258438121 -0.000000083171 -707.108258449396 -0.000000011276 -707.108258449508 -0.000000000112 -707.108258449572 -0.000000000064 -707.108258450 10 7.048262753153e+02 -2.806978513725e+03 8.309060064322e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT912.400S Fri Apr 21 22:40:50 2023 -24.65384 -24.65184 -24.64979 -19.17571 -19.16691 -19.14622 -19.14583 -19.14250 -6.86593 -1.20859 -1.16758 -1.16401 -1.07605 -1.05312 -1.04029 -1.03386 -1.02232 -0.60684 -0.59543 -0.57305 -0.56722 -0.56277 -0.54967 -0.52920 -0.51087 -0.50373 -0.45219 -0.43819 -0.43050 -0.42465 -0.41906 -0.41356 -0.40566 -0.39930 -0.38861 -0.37908 -0.37470 -0.35792 -0.34851 -0.34107 -0.33534 -0.01785 -0.00001 0.01787 0.03983 0.05543 0.07354 0.07753 0.09197 0.11201 0.11371 0.12365 0.13245 0.13960 0.14690 0.15178 0.15936 0.15983 0.16917 0.17234 0.18239 0.19114 0.19660 0.20320 0.21104 0.22855 0.23230 0.23983 0.25042 0.25301 0.25739 0.26415 0.27580 0.28189 0.28511 0.29458 0.30410 0.31188 0.31496 0.32574 0.33663 0.34111 0.36410 0.37449 0.38153 0.39532 0.40789 0.41438 0.42613 0.42666 0.45490 0.46355 0.47328 0.47577 0.48217 0.49549 0.50757 0.51294 0.52657 0.53127 0.54045 0.54989 0.57841 0.59964 0.60802 0.61542 0.63673 0.64445 0.66068 0.66433 0.67474 0.69122 0.70596 0.71165 0.72947 0.76279 0.77568 0.78064 0.79044 0.80581 0.82057 0.83526 0.84081 0.84609 0.86871 0.87613 0.89979 0.91293 0.91977 0.92760 0.92925 0.94808 0.96018 0.97721 0.99657 1.00200 1.01183 1.02188 1.03100 1.04152 1.04580 1.05734 1.07425 1.08150 1.10021 1.12224 1.12836 1.13756 1.14696 1.15237 1.17023 1.17941 1.18849 1.19705 1.21572 1.22431 1.23652 1.25747 1.26231 1.27095 1.27348 1.29850 1.30136 1.31435 1.32217 1.32494 1.34699 1.35691 1.36278 1.38746 1.38759 1.40145 1.41155 1.41420 1.43752 1.44602 1.46771 1.48032 1.48865 1.50364 1.51741 1.53597 1.54045 1.55562 1.55885 1.57338 1.59155 1.61394 1.62100 1.63648 1.64303 1.66264 1.67603 1.71669 1.72005 1.75039 1.76791 1.78808 1.80182 1.83292 1.84860 1.88058 1.90920 1.95019 1.99913 2.04733 2.05636 2.07914 2.10578 2.14669 2.17512 2.18975 2.21858 2.28317 2.33882 2.37004 2.37785 2.52721 2.55469 2.57448 2.60841 2.67888 2.70293 2.71795 2.72956 2.74905 2.77576 2.78723 2.80300 2.84617 2.87391 2.88197 2.98948 3.01969 3.08351 3.10076 3.12323 3.14221 3.19982 3.23968 3.27095 3.28518 3.28863 3.31617 3.32769 3.33299 3.34558 3.36165 3.37912 3.41176 3.43151 3.44262 3.44791 3.45562 3.47847 3.49053 3.50593 3.52355 3.55665 3.62786 3.66280 3.66650 3.72551 3.72617 3.78523 3.84049 3.96603 3.99410 4.00743 4.02911 4.07522 4.08020 4.09164 4.12959 4.17822 4.22934 4.23704 4.27974 4.29963 4.31617 4.34726 4.43609 4.55436 4.61512 4.61742 4.62262 4.65585 4.66751 4.67464 4.69060 4.70066 4.70924 4.74014 4.74356 4.75882 4.77265 4.78713 4.79900 4.80761 4.83056 4.87012 4.89965 4.93195 4.94860 4.96156 4.99043 5.02212 5.03031 5.05702 5.07708 5.08103 5.08889 5.10461 5.12340 5.13064 5.15762 5.16603 5.18729 5.20420 5.22594 5.24418 5.25084 5.27856 5.30419 5.31584 5.32967 5.34078 5.37325 5.38133 5.41352 5.44121 5.44708 5.45070 5.47525 5.50106 5.51588 5.53412 5.55743 5.57529 5.60797 5.64163 5.65137 5.67854 5.71532 5.74925 5.75364 5.76316 5.77727 5.79186 5.80161 5.90237 6.08532 6.39888 6.43896 6.48114 6.52200 6.53926 6.58941 6.63989 6.64444 6.65494 6.65818 6.68171 6.70439 6.73465 6.74550 6.75855 6.76334 6.86520 6.89138 6.92419 6.93812 6.95114 6.98011 6.98551 6.99686 7.00450 7.02222 7.03478 7.06897 7.11001 7.15355 7.18078 7.22862 7.33492 7.35384 7.43318 7.45151 7.47481 7.64574 8.01109 8.03108 14.32775 14.33502 14.33923 14.36382 14.38496 14.38883 14.40299 14.41375 14.42503 14.43249 14.44633 14.45303 14.46412 14.47183 14.57472 14.64159 14.64797 14.65643 14.68220 14.79302 14.92472 15.03440 15.04034 15.06181 15.06799 16.01011 19.33897 19.34800 19.36378 19.36670 19.37726 19.39406 19.40355 19.41171 19.45164 19.45896 19.52147 19.57824 19.58645 19.62299 19.64611 49.96827 49.97943 49.98567 50.03827 50.10058 66.98158 67.07615 67.07768 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.468197 -0.752294 0.384043 -0.602796 0.352540 0.375427 0.237036 -1.030934 0.684142 -0.606948 0.240682 0.356610 -0.540551 0.230421 0.305597 1.343479 -0.448315 -0.470743 -0.525592 -0.00000 0.5718 1.4316 0.3033 1.5712 -42.4203 -50.5480 -56.0925 -9.0184 -2.0157 -6.1308 7.2666 -0.8611 -6.4055 -9.0184 -2.0157 -6.1308 -15.0402 -12.1891 -16.9148 9.9018 14.2539 -6.0273 14.5449 1.4691 2.2770 -19.5783 -969.7844 -541.2272 -360.2072 -79.6487 32.2853 -66.8766 -22.3878 -9.2169 -26.3301 -170.6043 -246.5864 -132.2281 -50.9174 -12.6945 4.5569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-046 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1082584 RMSD=2.752e-09 Dipole=-0.1713371,0.2210849,0.5512375 Quadrupole=2.1632438,-1.7688166,-0.3944272,-3.6907955,2.5990478,-8.3521798 PG=C01 [X(B1F3H10O5)] 0 1.7792052165 0.0816400889 0.5519517467 0 -0.493766307 2.1333180828 0.8435056879 0 -1.1683677947 1.6476968292 1.3660887644 0 -2.0866651832 0.2416089129 1.9936172255 0 -1.7472155103 -0.4697094027 1.4252439789 0 -0.9483838585 2.4262372535 0.0248842016 0 -3.0437656417 0.1513882784 2.0067939221 0 1.0525218036 0.4058287173 -0.0361517983 0 0.4445456093 1.1601736 0.3912114336 0 -1.6090757072 2.2750221259 -1.6412792335 0 -1.4970488341 2.8713678644 -2.3869525609 0 -1.2686423632 1.4098544447 -1.9229670406 0 2.9726438956 -1.0248623409 1.0959122461 0 2.9431321265 -1.4596204494 1.9540886717 0 2.7846134782 -1.7077791098 0.435136034 0 0.310725852 -0.7527184275 -0.6946833898 0 -0.3792362762 -0.2260608651 -1.7871250914 0 1.2686949471 -1.690697602 -1.0511729941 0 -0.5952023406 -1.2954249616 0.2397704994