Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF45 gas EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1218,2.5284,1.087;.8561,1.887,1.4057;.2699,2.6032,.0717;2.2348,.5825,.7431;2.5572,.5473,-1.0364;2.3266,-.3486,-1.4201;-1.8636,1.058,1.1584;-.769,1.9826,1.1903;3.4376,.7658,-1.349;-2.4583,1.0088,1.9098;1.8241,.7092,1.6225;1.2243,-.0403,1.7281;-.0511,-3.0044,-.6943;-.2068,-2.4672,.0954;-.884,-2.9565,-1.1707;.518,2.3731,-1.4189;1.2883,1.7683,-1.4385;-.2265,1.8211,-1.6864;1.9247,-1.7765,-2.0043;1.1522,-2.2014,-1.5569;2.6042,-2.4521,-2.0347;-1.6546,-.2412,.5062;-.6145,-.9617,1.1971;-2.7965,-1.0075,.5199;-1.2042,-.0056,-.7951; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071837/Gau-16119.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071837/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF45/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 7H2O-BF3/ CONF45 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 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 -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 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 5 11 6 9 17 19 8 10 22 12 14 15 20 23 17 18 20 21 23 24 25 1.0257 1.0287 1.0499 1.5399 1.5286 1.8088 0.9789 1.0015 0.9594 1.8063 1.5943 1.4332 0.9595 1.4687 0.9657 0.9677 0.9608 1.6843 1.9095 0.9796 0.9646 0.9887 0.9587 1.4416 1.3752 1.3971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 5 4 4 4 6 6 9 8 8 10 2 2 4 14 14 15 13 3 3 17 5 6 6 20 7 7 7 23 23 24 14 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 14 16 16 16 17 19 19 19 22 22 22 22 22 22 23 3 8 8 11 6 9 17 9 17 17 10 22 22 4 12 12 15 20 20 23 17 18 18 16 20 21 21 23 24 25 24 25 25 22 104.4196 104.5803 104.8928 163.9811 110.6849 118.6594 94.6232 106.8785 110.9523 114.7166 119.2773 118.1574 112.9878 103.668 102.6271 104.9692 103.737 105.5546 109.9773 160.5338 103.884 103.3698 104.3576 164.8776 114.5827 117.6601 105.3799 109.3901 111.7376 108.0803 108.4094 107.3391 111.772 105.7595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 13 1 1 5 1 13 2 3 6 8 20 2 3 6 8 20 11 16 19 7 19 11 16 19 7 19 17 4 7 6 1 17 4 7 6 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.7566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.1567 178.476 168.9227 181.3906 190.0035 171.6535 180.3782 180.7854 174.3671 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 2 2 3 3 3 3 8 8 2 2 8 8 11 11 11 5 5 4 4 9 9 17 17 4 6 9 8 8 8 10 10 10 15 20 14 14 15 15 13 3 18 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 14 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 5 5 5 11 11 19 19 19 19 19 19 17 17 17 22 22 22 22 22 22 14 14 19 19 19 19 23 17 17 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 6 9 17 2 12 20 21 20 21 20 21 16 16 16 23 24 25 23 24 25 23 23 6 21 6 21 22 5 5 14 14 14 94.297 -48.6253 -158.4771 58.6006 3.7846 -103.4968 110.8806 3.5992 -1.9484 105.0097 -108.9216 -1.9635 -95.3007 140.6405 19.1564 -27.0776 80.2539 33.6978 -90.7593 164.4232 39.9661 -69.4501 166.0928 -16.3032 97.9291 -140.8386 61.5703 -178.3798 -54.9979 -84.4862 35.5637 158.9456 -59.9258 55.7402 -8.4847 120.2311 103.6344 -127.6498 37.7566 23.0927 -84.9149 -169.9311 67.9993 -52.8944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 817.3610076850 25 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= 326 RedAO= T EigKep= 1.89D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 54 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00037 0.00069 0.00111 0.00222 0.00422 0.00543 0.00727 0.00797 0.01009 0.01487 0.01571 0.01787 0.01915 0.02226 0.02371 0.02519 0.02967 0.03555 0.04542 0.04961 0.05303 0.05580 0.05723 0.05908 0.06198 0.06290 0.06717 0.06830 0.07706 0.08051 0.08477 0.08656 0.09384 0.09428 0.10222 0.10271 0.10584 0.10919 0.11321 0.11488 0.12301 0.12915 0.14520 0.15932 0.17110 0.18704 0.20103 0.20739 0.23787 0.26607 0.33393 0.36046 0.40113 0.41014 0.42611 0.43382 0.46897 0.49178 0.50326 0.51032 0.51932 0.53520 0.54643 0.55413 0.55485 0.55614 0.55902 0.60426 -5.25942379e-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 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 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 1.94295 1.95070 1.95157 2.92283 2.89547 3.50510 1.84906 1.88222 1.81901 3.51345 3.12383 2.82514 1.81444 2.75658 1.83822 1.83691 1.82223 3.20459 3.52902 1.84913 1.83906 1.87052 1.81622 2.75693 2.60386 2.69571 1.78934 1.80962 1.81340 2.83097 1.91469 2.12193 1.58948 1.86181 1.92542 2.03714 2.20483 2.08057 1.96352 1.85768 1.77725 1.83810 1.80596 1.92297 1.99971 2.80249 1.86466 1.78960 1.84326 2.84751 1.95940 2.19302 1.86458 1.90842 1.95733 1.90600 1.90683 1.83618 1.94496 1.82251 2.95067 2.95617 3.00210 2.86888 3.02873 3.33158 2.96155 3.10968 3.15600 3.11560 1.86509 -0.94904 -2.60294 0.86612 0.30503 -1.57712 2.14068 0.25853 -0.25805 1.63647 -2.09196 -0.19744 -1.81222 2.28407 0.14361 -0.54845 1.32954 0.82762 -1.47139 -3.09135 0.89282 -0.85405 3.13012 0.01808 1.96412 -2.19094 0.98888 3.10676 -1.01167 -1.89199 0.22589 2.39063 -0.83762 1.30797 -0.55665 1.88809 1.44607 -2.39238 0.86979 0.35595 -1.54060 -2.85826 1.27676 -0.81316 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00004 -0.00004 -0.00008 0.00011 -0.00020 -0.00001 -0.00003 -0.00000 -0.00023 0.00008 0.00009 -0.00000 -0.00005 -0.00000 0.00002 -0.00000 0.00017 0.00008 0.00002 -0.00001 -0.00000 -0.00000 0.00005 -0.00000 0.00002 0.00003 -0.00001 0.00001 0.00023 -0.00014 -0.00001 -0.00001 0.00003 0.00020 -0.00006 -0.00007 0.00009 0.00010 -0.00010 0.00008 -0.00003 -0.00005 0.00021 0.00000 -0.00037 -0.00000 0.00000 -0.00011 0.00007 0.00008 0.00025 -0.00004 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00004 -0.00013 -0.00008 0.00008 -0.00004 -0.00003 -0.00002 -0.00006 0.00001 0.00061 0.00007 0.00063 0.00009 -0.00027 -0.00024 -0.00025 -0.00022 0.00028 0.00016 0.00029 0.00016 -0.00080 -0.00070 -0.00061 0.00062 0.00065 0.00006 -0.00027 -0.00002 -0.00035 0.00009 -0.00024 0.00110 0.00098 0.00115 0.00011 0.00011 0.00011 -0.00032 -0.00032 -0.00032 -0.00153 -0.00144 -0.00021 0.00022 -0.00011 0.00032 0.00140 -0.00113 -0.00109 -0.00034 -0.00038 -0.00034 0.00001 0.00002 -0.00005 -0.00005 -0.00014 0.00030 -0.00001 -0.00003 0.00000 -0.00005 0.00020 0.00014 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00012 -0.00012 -0.00001 -0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00004 0.00001 0.00003 0.00006 -0.00015 -0.00011 -0.00009 0.00009 -0.00002 0.00024 -0.00007 -0.00005 -0.00008 0.00003 -0.00000 0.00000 0.00003 0.00003 0.00007 0.00014 0.00012 0.00012 -0.00006 -0.00002 -0.00019 -0.00016 -0.00002 -0.00004 -0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00009 -0.00009 0.00014 -0.00015 -0.00003 0.00001 0.00002 0.00001 -0.00006 0.00001 -0.00003 -0.00060 -0.00016 -0.00058 -0.00013 0.00019 0.00017 0.00025 0.00023 0.00003 0.00003 -0.00003 -0.00002 0.00001 0.00023 0.00029 -0.00047 -0.00046 0.00049 0.00083 0.00031 0.00066 0.00038 0.00072 0.00073 0.00069 0.00081 -0.00000 -0.00002 0.00000 0.00035 0.00033 0.00036 -0.00010 0.00012 -0.00028 -0.00053 -0.00012 -0.00036 0.00014 -0.00075 -0.00072 0.00006 0.00006 0.00004 0.00001 -0.00002 -0.00009 -0.00013 -0.00003 0.00010 -0.00002 -0.00005 -0.00000 -0.00028 0.00027 0.00023 -0.00001 -0.00008 -0.00000 0.00002 -0.00000 0.00029 -0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00007 -0.00001 -0.00002 0.00004 0.00002 0.00007 0.00007 -0.00025 -0.00010 0.00008 0.00001 0.00045 -0.00013 -0.00012 0.00001 0.00013 -0.00010 0.00008 -0.00001 -0.00002 0.00027 0.00015 -0.00025 0.00012 -0.00006 -0.00013 -0.00012 -0.00007 0.00022 -0.00007 -0.00002 0.00006 -0.00001 -0.00003 0.00001 -0.00000 0.00008 -0.00008 0.00009 -0.00029 -0.00011 0.00009 -0.00002 -0.00003 -0.00008 -0.00005 -0.00002 0.00001 -0.00009 0.00006 -0.00004 -0.00008 -0.00007 -0.00001 0.00001 0.00031 0.00019 0.00026 0.00014 -0.00079 -0.00047 -0.00032 0.00015 0.00019 0.00055 0.00057 0.00029 0.00031 0.00047 0.00049 0.00184 0.00168 0.00196 0.00011 0.00009 0.00012 0.00003 0.00001 0.00004 -0.00163 -0.00133 -0.00049 -0.00031 -0.00022 -0.00005 0.00153 -0.00189 -0.00182 -0.00028 -0.00032 -0.00031 1.94296 1.95069 1.95148 2.92269 2.89544 3.50520 1.84904 1.88216 1.81901 3.51317 3.12410 2.82538 1.81443 2.75650 1.83822 1.83692 1.82223 3.20488 3.52898 1.84914 1.83905 1.87049 1.81622 2.75701 2.60384 2.69569 1.78938 1.80964 1.81347 2.83104 1.91444 2.12183 1.58956 1.86182 1.92587 2.03700 2.20471 2.08059 1.96365 1.85758 1.77733 1.83809 1.80594 1.92323 1.99986 2.80224 1.86478 1.78954 1.84313 2.84739 1.95932 2.19324 1.86451 1.90840 1.95738 1.90599 1.90680 1.83619 1.94495 1.82258 2.95059 2.95627 3.00181 2.86877 3.02882 3.33156 2.96153 3.10960 3.15596 3.11558 1.86510 -0.94912 -2.60288 0.86608 0.30495 -1.57719 2.14067 0.25854 -0.25774 1.63666 -2.09170 -0.19730 -1.81301 2.28360 0.14329 -0.54830 1.32974 0.82817 -1.47082 -3.09106 0.89313 -0.85359 3.13060 0.01991 1.96580 -2.18898 0.98899 3.10685 -1.01156 -1.89196 0.22590 2.39067 -0.83926 1.30665 -0.55713 1.88778 1.44585 -2.39243 0.87132 0.35407 -1.54242 -2.85854 1.27644 -0.81347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.001234 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.548739e-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 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 5 11 6 9 17 19 8 10 22 12 14 15 20 23 17 18 20 21 23 24 25 1.0282 1.0323 1.0327 1.5467 1.5322 1.8548 0.9785 0.996 0.9626 1.8592 1.6531 1.495 0.9602 1.4587 0.9727 0.972 0.9643 1.6958 1.8675 0.9785 0.9732 0.9898 0.9611 1.4589 1.3779 1.4265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 5 4 4 4 6 6 9 8 8 10 2 2 4 14 14 15 13 3 3 17 5 6 6 20 7 7 7 23 23 24 14 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 14 16 16 16 17 19 19 19 22 22 22 22 22 22 23 3 8 8 11 6 9 17 9 17 17 10 22 22 4 12 12 15 20 20 23 17 18 18 16 20 21 21 23 24 25 24 25 25 22 102.5216 103.6836 103.9 162.2024 109.7035 121.5778 91.0707 106.6736 110.3185 116.7193 126.3274 119.2081 112.5013 106.4373 101.829 105.3152 103.4741 110.1778 114.575 160.5706 106.837 102.5366 105.6109 163.15 112.2653 125.6507 106.8326 109.3444 112.1465 109.2059 109.2534 105.2056 111.4377 104.4219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 1 13 1 1 5 1 2 3 6 8 20 2 3 6 8 11 16 19 7 19 11 16 19 7 17 4 7 6 1 17 4 7 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 169.0609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.3763 172.0076 164.375 173.5336 190.8854 169.6846 178.1717 180.8257 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 2 2 3 3 3 3 8 8 2 2 8 8 11 11 11 5 5 4 4 9 9 17 17 4 6 9 8 8 8 10 10 10 15 20 14 14 15 15 13 3 18 7 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 14 16 16 22 22 7 7 7 7 11 11 11 11 16 16 16 16 5 5 5 11 11 19 19 19 19 19 19 17 17 17 22 22 22 22 22 22 14 14 19 19 19 19 23 17 17 23 23 10 22 10 22 4 12 4 12 17 18 17 18 6 9 17 2 12 20 21 20 21 20 21 16 16 16 23 24 25 23 24 25 23 23 6 21 6 21 22 5 5 14 14 106.8617 -54.3758 -149.1374 49.6251 17.477 -90.3623 122.6519 14.8126 -14.7854 93.7628 -119.8606 -11.3123 -103.8325 130.8674 8.2283 -31.4239 76.1773 47.4192 -84.3045 -177.1213 51.155 -48.9337 179.3426 1.0358 112.5361 -125.5315 56.6588 178.0044 -57.9647 -108.4032 12.9423 136.9733 -47.9923 74.9413 -31.8934 108.1796 82.8537 -137.0733 49.8351 20.3946 -88.2699 -163.766 73.1531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0262245540 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1219,2.5284,1.087;.8561,1.887,1.4057;.2699,2.6032,.0717;2.2348,.5825,.7431;2.5572,.5473,-1.0364;2.3265,-.3486,-1.4201;-1.8636,1.058,1.1584;-.769,1.9826,1.1903;3.4376,.7658,-1.349;-2.4583,1.0088,1.9098;1.8241,.7092,1.6225;1.2243,-.0403,1.7281;-.0511,-3.0044,-.6943;-.2068,-2.4672,.0954;-.884,-2.9565,-1.1707;.518,2.3731,-1.4189;1.2883,1.7683,-1.4385;-.2264,1.8211,-1.6863;1.9247,-1.7765,-2.0043;1.1522,-2.2014,-1.5569;2.6042,-2.4521,-2.0347;-1.6546,-.2412,.5062;-.6145,-.9617,1.1971;-2.7964,-1.0075,.5199;-1.2042,-.0056,-.7951; 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0.7807384 0.5942745 0.4330640 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.73D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -1.51097907e+00 -3.15630184e-01 3.62027603e-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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000799038 0.001910245 0.000473767 -0.001451560 0.001375756 -0.000479307 -0.000098016 0.000184160 0.002127770 0.000825191 -0.000980672 -0.001366446 -0.001657897 0.002709949 0.002036026 0.000535766 -0.000352552 -0.000650676 -0.000231504 0.002776900 0.001217237 0.000159951 -0.000504789 -0.000445503 0.003131060 0.000418073 -0.001275077 -0.001696876 -0.001012878 0.000499999 0.001311041 0.001513284 0.001040030 -0.003105934 -0.003936779 0.000400336 0.002414335 -0.000629788 -0.001455612 -0.001538200 0.002852657 0.004499751 -0.003367408 -0.000610467 -0.001583556 0.000579076 0.002051467 -0.000289771 0.001021027 -0.001421314 -0.000536987 -0.003028157 -0.003022402 -0.001245134 -0.000076744 0.001777073 -0.000893164 -0.001348176 -0.001858533 0.000587676 0.002269416 -0.002735276 -0.000910643 -0.002328802 0.002685290 0.002524403 0.008353397 -0.002956710 0.002666024 -0.006418316 -0.004239028 0.000686307 0.004948292 0.004006334 -0.007627451 0.008353397 0.002462925 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.029796495006 -860.029799930593 -0.000003435588 -860.029799953496 -0.000000022903 -860.029799959121 -0.000000005625 -860.029799960682 -0.000000001562 -860.029799960738 -0.000000000055 -860.029799961 6 8.574063850416e+02 -3.674165696579e+03 1.139675401838e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT19461.800S Tue Apr 25 04:27:30 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.679260 0.436889 0.438291 0.357684 -0.792074 0.467287 -0.811608 0.510445 0.297718 0.297781 -0.561225 0.276344 -0.568350 0.297750 0.263474 -0.546599 0.357342 0.273369 -0.710255 0.443927 0.273828 0.876535 -0.455835 -0.340613 -0.402844 -0.00000 -24.65369 -24.64903 -24.63710 -19.19695 -19.16312 -19.15308 -19.15215 -19.14499 -19.14259 -19.14190 -6.86298 -1.20252 -1.15927 -1.15731 -1.10664 -1.05612 -1.04372 -1.04062 -1.03593 -1.02602 -1.02377 -0.59927 -0.59033 -0.58889 -0.57882 -0.56767 -0.56226 -0.55861 -0.54949 -0.53233 -0.50584 -0.50268 -0.47118 -0.46179 -0.44507 -0.43381 -0.43031 -0.41987 -0.41651 -0.41400 -0.39533 -0.39441 -0.38665 -0.37209 -0.36674 -0.36268 -0.34978 -0.34889 -0.34297 -0.33870 -0.33662 -0.02110 0.00127 0.01666 0.03229 0.03840 0.04544 0.07947 0.08138 0.08471 0.09852 0.10293 0.11447 0.12226 0.12860 0.13594 0.13943 0.14518 0.15188 0.15700 0.16148 0.16765 0.18577 0.18843 0.19204 0.19933 0.20448 0.20980 0.21884 0.22094 0.22734 0.23268 0.23377 0.23718 0.24145 0.25003 0.25076 0.26006 0.26430 0.26654 0.27896 0.28035 0.28962 0.29995 0.30130 0.31284 0.32083 0.33313 0.33863 0.34071 0.35153 0.37328 0.38926 0.41240 0.41629 0.41948 0.42723 0.44078 0.45497 0.47916 0.48216 0.48595 0.48976 0.49714 0.51155 0.51716 0.52646 0.53273 0.54753 0.54871 0.56472 0.57724 0.58025 0.60248 0.60922 0.61706 0.62430 0.63114 0.64572 0.66266 0.74745 0.91362 0.92214 0.92533 0.93540 0.94511 0.95478 0.97150 0.97645 0.97903 0.98982 0.99588 1.00762 1.02094 1.04021 1.04715 1.05334 1.05668 1.06240 1.07078 1.08249 1.09189 1.12793 1.17448 1.19315 1.22667 1.24123 1.24431 1.25895 1.27241 1.28510 1.30726 1.31885 1.32329 1.34531 1.35698 1.37189 1.37552 1.38273 1.39073 1.41048 1.41655 1.43074 1.43507 1.44597 1.45100 1.47067 1.47786 1.49175 1.49830 1.52112 1.53057 1.54889 1.55370 1.57535 1.57874 1.58708 1.59177 1.59894 1.62762 1.65801 1.67759 1.69909 1.73200 1.73993 1.74560 1.76137 1.80322 1.81880 1.87539 1.97357 2.00435 2.00841 2.02221 2.05997 2.06790 2.07639 2.14571 2.16859 2.19226 2.20492 2.21787 2.23886 2.25675 2.29932 2.31545 2.32275 2.35771 2.37538 2.42034 2.45073 2.46950 2.52646 2.55919 2.58431 2.65521 2.65896 2.68815 2.69933 2.71048 2.72368 2.76814 2.83010 2.85038 2.87969 3.02432 3.06991 3.08806 3.09380 3.10655 3.11078 3.11624 3.12033 3.12605 3.13161 3.15034 3.15796 3.20418 3.26417 3.28546 3.29420 3.30037 3.31279 3.31754 3.34062 3.47076 3.50995 3.64067 3.66646 3.67743 3.70240 3.73077 3.77890 3.80108 3.81511 3.82545 3.84059 3.84147 3.86669 3.86931 3.87208 3.87382 3.87846 3.88376 3.89774 3.90560 3.91922 3.93890 3.98468 4.09437 4.22538 4.22871 4.36024 4.63863 4.67265 4.94268 4.95203 4.97873 4.98595 4.99686 5.00154 5.16569 5.27268 5.35356 5.35967 5.39040 5.41791 5.45753 5.54168 5.60287 5.61291 5.63682 5.63968 5.65615 5.67043 5.71068 6.31597 6.36928 6.38004 6.42715 6.45201 6.45558 6.56308 6.61127 6.64916 14.53912 49.85437 49.86130 49.88422 49.90148 49.90681 49.92252 49.95245 66.84157 66.84497 66.84906 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.608974 0.417042 0.418282 0.353516 -0.778337 0.449922 -0.827969 0.491580 0.299092 0.329021 -0.560481 0.281907 -0.560325 0.287929 0.270093 -0.576817 0.358859 0.291241 -0.713971 0.430364 0.284860 0.917493 -0.467768 -0.340656 -0.445901 -0.00000 -1.39392001e+00 -7.54949774e-01 2.72017660e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5430 -1.9189 0.6914 4.0881 -51.2466 -72.6774 -74.1314 -4.1519 -1.1457 -0.7254 14.7719 -6.6589 -8.1129 -4.1519 -1.1457 -0.7254 -45.0114 2.6656 -0.8002 -25.8162 -24.7990 22.6694 4.0657 18.2305 -6.2782 -8.7578 -1101.1057 -1182.5379 -450.4617 -42.2763 -40.4628 26.1686 -25.5551 0.2318 -0.6348 -385.9594 -326.6500 -271.5717 32.4315 -7.5693 -14.5808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0298 9.99E-9 1.177E-5 5.2228186,-3.2999782,-1.9228405,-5.1757507,-6.219766,3.8590827 C01 [X(B1F3H14O7)] 1.5597531 0.2822804 -0.2728437 -0.000001213 -0.000030246 -0.000006676 -0.000000977 0.000013567 0.000000991 0.000000271 0.000005334 0.000006039 0.000005985 -0.000000676 0.000018291 -0.000011046 -0.000003627 -0.000011112 0.000010665 0.000020016 0.000010639 -0.000003483 -0.000025339 -0.000013646 0.000003137 0.000007528 0.000005930 -0.000001442 0.000000723 0.000004120 0.000006260 0.000008150 0.000003410 -0.000012821 -0.000006591 -0.000012621 0.000010896 0.000004251 -0.000000499 0.000019846 0.000011519 -0.000026503 -0.000014401 -0.000013472 0.000022470 -0.000007242 0.000000313 0.000005669 0.000002483 0.000014070 0.000023392 -0.000014680 -0.000023808 -0.000017908 0.000013512 0.000006426 -0.000003400 0.000006498 -0.000003973 -0.000018539 -0.000012923 -0.000005059 0.000008179 -0.000002524 -0.000000394 0.000003356 -0.000021794 0.000020375 0.000006162 0.000013419 -0.000005004 -0.000008802 0.000009855 0.000003975 -0.000003012 0.000001716 0.000001942 0.000004071 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1332,2.5655,1.0415;.8529,1.9072,1.3668;.2051,2.4861,.0148;2.2472,.5415,.7369;2.6906,.5191,-1.064;2.6215,-.4103,-1.4153;-1.8745,1.1022,1.3619;-.7544,2.0876,1.2658;3.5276,.8729,-1.3815;-2.5853,1.1102,2.0074;1.7577,.6701,1.5743;1.1057,-.0511,1.6042;-.1315,-2.6299,-.9914;-.2484,-2.1947,-.1301;-.8782,-2.3073,-1.5093;.3193,1.9824,-1.4278;1.1599,1.4852,-1.4887;-.3851,1.3125,-1.4741;2.2781,-1.9386,-1.9435;1.3904,-2.2509,-1.6364;2.8705,-2.694,-1.8963;-1.7532,-.1821,.681;-.5484,-.8624,1.1437;-2.8457,-.9923,.9018;-1.5441,.0432,-.712; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF45 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1332,2.5655,1.0415;.8529,1.9072,1.3668;.2051,2.4861,.0148;2.2472,.5415,.7369;2.6906,.5191,-1.064;2.6215,-.4103,-1.4153;-1.8745,1.1022,1.3619;-.7544,2.0876,1.2658;3.5276,.8729,-1.3815;-2.5853,1.1102,2.0074;1.7577,.6701,1.5743;1.1057,-.0511,1.6042;-.1315,-2.6299,-.9914;-.2484,-2.1947,-.1301;-.8782,-2.3073,-1.5093;.3193,1.9824,-1.4278;1.1599,1.4852,-1.4887;-.3851,1.3126,-1.4741;2.2781,-1.9386,-1.9435;1.3904,-2.2509,-1.6364;2.8705,-2.694,-1.8963;-1.7532,-.1821,.681;-.5484,-.8624,1.1437;-2.8457,-.9923,.9018;-1.5441,.0432,-.712; Optimization 7H2O-BF3/ CONF45 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 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/7H2O/7H2O-BF3/gas/CONF45/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 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 13 13 13 14 16 16 19 19 22 22 22 2 3 8 11 16 5 11 6 9 17 19 8 10 22 12 14 15 20 23 17 18 20 21 23 24 25 1.0282 1.0323 1.0327 1.5467 1.5322 1.8548 0.9785 0.996 0.9626 1.8592 1.6531 1.495 0.9602 1.4587 0.9727 0.972 0.9643 1.6958 1.8675 0.9785 0.9732 0.9898 0.9611 1.4589 1.3779 1.4265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 5 4 4 4 6 6 9 8 8 10 2 2 4 14 14 15 13 3 3 17 5 6 6 20 7 7 7 23 23 24 14 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 14 16 16 16 17 19 19 19 22 22 22 22 22 22 23 3 8 8 11 6 9 17 9 17 17 10 22 22 4 12 12 15 20 20 23 17 18 18 16 20 21 21 23 24 25 24 25 25 22 102.5216 103.6836 103.9 162.2024 109.7035 121.5778 91.0707 106.6736 110.3185 116.7193 126.3274 119.2081 112.5013 106.4373 101.829 105.3152 103.4741 110.1778 114.575 160.5706 106.837 102.5366 105.6109 163.15 112.2653 125.6507 106.8326 109.3444 112.1465 109.2059 109.2534 105.2056 111.4377 104.4219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 13 1 1 5 1 13 2 3 6 8 20 2 3 6 8 20 11 16 19 7 19 11 16 19 7 19 17 4 7 6 1 17 4 7 6 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.0609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.3763 172.0076 164.375 173.5336 190.8854 169.6846 178.1717 180.8257 178.5106 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 2 2 3 3 3 3 8 8 2 2 8 8 11 11 11 5 5 4 4 9 9 17 17 4 6 9 8 8 8 10 10 10 15 20 14 14 15 15 13 3 18 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 14 16 16 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 5 5 5 11 11 19 19 19 19 19 19 17 17 17 22 22 22 22 22 22 14 14 19 19 19 19 23 17 17 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 6 9 17 2 12 20 21 20 21 20 21 16 16 16 23 24 25 23 24 25 23 23 6 21 6 21 22 5 5 14 14 14 106.8617 -54.3758 -149.1374 49.6251 17.477 -90.3623 122.6519 14.8126 -14.7854 93.7628 -119.8606 -11.3123 -103.8325 130.8674 8.2283 -31.4239 76.1773 47.4192 -84.3045 -177.1213 51.155 -48.9337 179.3426 1.0358 112.5361 -125.5315 56.6588 178.0044 -57.9647 -108.4032 12.9423 136.9733 -47.9923 74.9413 -31.8934 108.1796 82.8537 -137.0733 49.8351 20.3946 -88.2699 -163.766 73.1531 -46.5907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00030 0.00036 0.00040 0.00063 0.00129 0.00301 0.00330 0.00429 0.00439 0.00586 0.00661 0.00797 0.00999 0.01025 0.01138 0.01263 0.01314 0.01418 0.01604 0.01659 0.01727 0.01890 0.02014 0.02169 0.02409 0.02624 0.02853 0.03132 0.03332 0.03462 0.03610 0.03992 0.04152 0.04609 0.04973 0.05815 0.05921 0.06122 0.06441 0.07127 0.07510 0.07665 0.08052 0.08467 0.09828 0.12149 0.14173 0.15469 0.18915 0.21844 0.24634 0.27839 0.29631 0.33251 0.33920 0.36847 0.39741 0.42542 0.44993 0.45874 0.47496 0.48989 0.49254 0.49997 0.53340 0.53818 0.54339 0.54639 Angle between quadratic step and forces= 78.01 degrees. 1 2 3 0.00116216 0.00000227 0.00000000 0.00000266 0.00000036 0.00000036 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 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 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 1.94295 1.95070 1.95157 2.92283 2.89547 3.50510 1.84906 1.88222 1.81901 3.51345 3.12383 2.82514 1.81444 2.75658 1.83822 1.83691 1.82223 3.20459 3.52902 1.84913 1.83906 1.87052 1.81622 2.75693 2.60386 2.69571 1.78934 1.80962 1.81340 2.83097 1.91469 2.12193 1.58948 1.86181 1.92542 2.03714 2.20483 2.08057 1.96352 1.85768 1.77725 1.83810 1.80596 1.92297 1.99971 2.80249 1.86466 1.78960 1.84326 2.84751 1.95940 2.19302 1.86458 1.90842 1.95733 1.90600 1.90683 1.83618 1.94496 1.82251 2.95067 2.95617 3.00210 2.86888 3.02873 3.33158 2.96155 3.10968 3.15600 3.11560 1.86509 -0.94904 -2.60294 0.86612 0.30503 -1.57712 2.14068 0.25853 -0.25805 1.63647 -2.09196 -0.19744 -1.81222 2.28407 0.14361 -0.54845 1.32954 0.82762 -1.47139 -3.09135 0.89282 -0.85405 3.13012 0.01808 1.96412 -2.19094 0.98888 3.10676 -1.01167 -1.89199 0.22589 2.39063 -0.83762 1.30797 -0.55665 1.88809 1.44607 -2.39238 0.86979 0.35595 -1.54060 -2.85826 1.27676 -0.81316 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00000 0.00001 0.00017 -0.00022 0.00080 -0.00006 -0.00008 0.00000 -0.00030 0.00052 -0.00009 -0.00000 -0.00008 -0.00002 -0.00001 0.00004 -0.00010 0.00154 0.00002 -0.00004 0.00003 0.00000 0.00007 -0.00005 0.00005 0.00010 0.00019 -0.00000 -0.00080 -0.00022 -0.00012 0.00050 -0.00000 0.00020 -0.00029 -0.00056 -0.00013 0.00010 0.00001 -0.00011 -0.00002 -0.00028 0.00042 0.00005 -0.00369 0.00029 0.00015 -0.00010 -0.00031 -0.00049 0.00003 -0.00006 0.00006 0.00007 -0.00011 -0.00005 0.00002 0.00001 0.00007 -0.00014 0.00033 -0.00038 0.00015 0.00009 0.00006 -0.00016 -0.00037 0.00040 0.00016 -0.00219 0.00022 -0.00203 0.00038 0.00041 0.00048 0.00043 0.00051 0.00093 0.00095 0.00069 0.00071 0.00060 0.00093 0.00097 -0.00161 -0.00174 0.00195 0.00274 0.00183 0.00262 0.00150 0.00229 0.00477 0.00477 0.00471 -0.00101 -0.00099 -0.00101 0.00127 0.00129 0.00128 0.00145 0.00157 -0.00427 -0.00474 -0.00435 -0.00482 0.00125 -0.00511 -0.00535 -0.00045 -0.00055 -0.00054 -0.00010 -0.00000 0.00001 0.00017 -0.00022 0.00080 -0.00006 -0.00008 0.00000 -0.00030 0.00052 -0.00009 -0.00000 -0.00008 -0.00002 -0.00001 0.00004 -0.00010 0.00154 0.00002 -0.00004 0.00003 0.00000 0.00007 -0.00005 0.00005 0.00010 0.00019 -0.00000 -0.00080 -0.00022 -0.00012 0.00050 -0.00000 0.00020 -0.00029 -0.00056 -0.00013 0.00010 0.00001 -0.00011 -0.00002 -0.00028 0.00042 0.00005 -0.00369 0.00029 0.00015 -0.00010 -0.00031 -0.00049 0.00003 -0.00006 0.00006 0.00007 -0.00011 -0.00005 0.00002 0.00001 0.00007 -0.00014 0.00033 -0.00038 0.00015 0.00009 0.00006 -0.00016 -0.00037 0.00040 0.00016 -0.00219 0.00022 -0.00203 0.00038 0.00041 0.00048 0.00044 0.00051 0.00093 0.00095 0.00069 0.00071 0.00060 0.00093 0.00097 -0.00161 -0.00174 0.00195 0.00274 0.00183 0.00262 0.00150 0.00229 0.00477 0.00477 0.00471 -0.00101 -0.00099 -0.00101 0.00127 0.00129 0.00128 0.00145 0.00157 -0.00427 -0.00474 -0.00435 -0.00482 0.00125 -0.00511 -0.00535 -0.00045 -0.00055 -0.00054 1.94285 1.95070 1.95158 2.92299 2.89525 3.50590 1.84900 1.88214 1.81901 3.51316 3.12435 2.82506 1.81444 2.75650 1.83820 1.83689 1.82227 3.20449 3.53057 1.84915 1.83903 1.87055 1.81622 2.75700 2.60381 2.69576 1.78944 1.80981 1.81340 2.83016 1.91447 2.12182 1.58998 1.86180 1.92562 2.03684 2.20427 2.08044 1.96362 1.85770 1.77714 1.83807 1.80569 1.92339 1.99976 2.79880 1.86495 1.78975 1.84315 2.84719 1.95891 2.19305 1.86452 1.90848 1.95740 1.90589 1.90678 1.83620 1.94496 1.82257 2.95053 2.95650 3.00172 2.86904 3.02882 3.33164 2.96140 3.10931 3.15641 3.11575 1.86290 -0.94882 -2.60497 0.86650 0.30544 -1.57664 2.14112 0.25904 -0.25713 1.63742 -2.09127 -0.19672 -1.81162 2.28499 0.14458 -0.55006 1.32780 0.82957 -1.46865 -3.08951 0.89544 -0.85255 3.13241 0.02285 1.96890 -2.18623 0.98787 3.10577 -1.01268 -1.89072 0.22718 2.39191 -0.83617 1.30954 -0.56092 1.88335 1.44172 -2.39720 0.87104 0.35084 -1.54595 -2.85871 1.27622 -0.81370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.008755 0.001162 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.072289e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 817.0806132079 25 25 25 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) -0.0265034688 0.000000 1.028164 0.000000 1.032269 1.607144 0.000000 2.942494 2.050895 2.910895 0.000000 3.893696 3.348596 3.348237 1.854817 0.000000 4.591627 4.029839 4.034073 2.382887 0.996026 0.000000 2.504999 2.843732 2.838062 4.206418 5.202474 5.496875 0.000000 1.032725 1.620496 1.626128 3.417561 4.444769 4.982450 1.495002 0.000000 4.500848 3.972088 3.948612 2.497356 0.962580 1.571241 6.063202 5.178724 0.000000 3.231300 3.586986 3.694556 5.028985 6.133363 6.413910 0.960159 2.204005 6.993488 0.000000 2.552553 1.546693 2.853222 0.978481 2.802474 3.294160 3.664046 2.900904 3.451155 4.386682 0.000000 2.847643 1.988799 3.126459 1.551277 3.155350 3.397654 3.204779 2.854569 3.953940 3.890306 0.972745 0.000000 5.585193 5.207225 5.224796 4.324655 4.229122 3.561612 4.743931 5.266639 5.080400 5.385374 4.587116 3.862269 0.000000 4.917109 4.503268 4.704956 3.803503 4.107910 3.615583 3.967412 4.532436 5.023411 4.577401 3.890587 3.071803 0.972049 0.000000 5.592227 5.387976 5.145107 4.788389 4.574131 3.981825 4.567411 5.199161 5.435125 5.192372 5.032010 4.326558 0.964284 1.520371 0.000000 2.543978 2.846113 1.532217 3.237120 2.810098 3.320491 3.656539 2.901582 3.395089 4.582388 3.578266 3.734488 4.654774 4.410791 4.454430 0.000000 2.936422 2.902804 2.042971 2.650659 1.859239 2.394765 4.180957 3.407970 2.447992 5.137100 3.225487 3.453817 4.341541 4.167883 4.305469 0.978518 0.000000 2.857717 3.155493 1.985480 3.523086 3.202779 3.465795 3.210229 2.871223 3.938477 4.123432 3.781186 3.682068 3.979953 3.758479 3.653401 0.973190 1.554710 0.000000 5.813547 5.270655 5.264041 3.651898 2.642756 1.653059 6.116909 5.975419 3.127593 6.968299 4.410336 4.186012 2.681442 3.120416 3.207193 4.413311 3.630422 4.228836 0.000000 5.652368 5.157354 5.154663 3.763528 3.113076 2.225380 5.558174 5.643185 3.793530 6.354577 4.356124 3.926967 1.695794 2.226605 2.272815 4.371731 3.746176 3.984623 0.989834 0.000000 6.617024 5.990796 6.131034 4.217871 3.323999 2.346978 6.895096 6.782468 3.663232 7.712082 4.959874 4.727812 3.136028 3.618862 3.788343 5.347580 4.534088 5.179709 0.961101 1.566670 0.000000 3.352297 3.409867 3.376075 4.065715 4.825378 4.856446 1.458718 2.547796 5.766645 2.030221 3.721669 3.007066 3.379126 2.640642 3.174818 3.664378 3.996720 2.958071 5.120982 4.419572 5.859221 0.000000 3.496531 3.111945 3.613114 3.154667 4.156159 4.098943 2.380364 2.959746 5.099190 2.964155 2.802190 1.898992 2.802884 1.867478 3.038833 3.931735 3.919054 3.407322 4.321757 3.662726 4.927955 1.458906 0.000000 4.642339 4.722562 4.710923 5.321377 6.066207 5.966386 2.354123 3.740583 7.022181 2.389744 4.940344 4.122148 3.692209 3.042413 3.378368 4.928792 5.281753 4.124482 5.936615 5.096125 6.587791 1.377902 2.313601 0.000000 3.500045 3.679924 3.091223 4.089247 4.275925 4.248904 2.351988 2.952128 5.182627 3.101257 4.064794 3.520629 3.036248 2.650620 2.569771 2.783092 3.161433 1.880290 4.478094 3.837829 5.327604 1.426508 2.292385 2.317401 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9388,-2.5814,.0372;.3386,-2.3116,.8272;.3681,-2.3118,-.7797;-1.4483,-1.433,1.3183;-2.6933,-1.1799,-.0331;-3.0074,-.2347,-.0276;2.4765,-.6039,.0526;1.6954,-1.8786,.0541;-3.4788,-1.7316,-.1046;3.3916,-.4972,.3231;-.6027,-1.5568,1.7949;-.193,-.675,1.8243;-.9532,2.6736,.0562;-.3453,2.133,.5883;-.4961,2.7602,-.7885;-.5312,-1.5817,-1.7826;-1.3839,-1.4176,-1.3315;-.1022,-.7113,-1.8565;-3.3048,1.3909,-.0656;-2.4721,1.9253,-.0373;-3.9516,1.8548,.4731;1.7646,.6671,-.022;.8132,.7535,1.0806;2.6204,1.7457,.0308;.9687,.6905,-1.2056; 0.7807384 0.5942745 0.4330640 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= 326 RedAO= T EigKep= 1.73D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 336 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.029799960726 -860.029799961 1 8.574063860043e+02 -3.674165723476e+03 1.139675427772e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.65D+01 1.28D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.59D+00 2.49D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.51D-02 1.97D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.03D-04 1.09D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.88D-07 5.12D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.77D-10 1.22D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.52D-13 3.86D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.43D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.403 0.739 75.489 0.127 -0.192 66.771 94.497 1.766 88.441 0.001 -0.281 83.538 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4032.400S Tue Apr 25 04:36:00 2023 -24.65369 -24.64903 -24.63710 -19.19695 -19.16312 -19.15308 -19.15215 -19.14499 -19.14259 -19.14190 -6.86298 -1.20252 -1.15927 -1.15731 -1.10664 -1.05612 -1.04372 -1.04062 -1.03593 -1.02602 -1.02377 -0.59927 -0.59033 -0.58889 -0.57882 -0.56767 -0.56226 -0.55861 -0.54949 -0.53233 -0.50584 -0.50268 -0.47118 -0.46179 -0.44507 -0.43381 -0.43031 -0.41987 -0.41651 -0.41400 -0.39533 -0.39441 -0.38665 -0.37209 -0.36674 -0.36268 -0.34978 -0.34889 -0.34297 -0.33870 -0.33662 -0.02110 0.00127 0.01666 0.03229 0.03840 0.04544 0.07947 0.08138 0.08471 0.09852 0.10293 0.11447 0.12226 0.12860 0.13594 0.13943 0.14518 0.15188 0.15700 0.16148 0.16765 0.18577 0.18843 0.19204 0.19933 0.20448 0.20980 0.21884 0.22094 0.22734 0.23268 0.23377 0.23718 0.24145 0.25003 0.25076 0.26006 0.26430 0.26654 0.27896 0.28035 0.28962 0.29995 0.30130 0.31284 0.32083 0.33313 0.33863 0.34071 0.35153 0.37328 0.38926 0.41240 0.41629 0.41948 0.42723 0.44078 0.45497 0.47916 0.48216 0.48595 0.48976 0.49714 0.51155 0.51716 0.52646 0.53273 0.54753 0.54871 0.56472 0.57724 0.58025 0.60248 0.60922 0.61706 0.62430 0.63114 0.64572 0.66266 0.74745 0.91362 0.92214 0.92533 0.93540 0.94511 0.95478 0.97150 0.97645 0.97903 0.98982 0.99588 1.00762 1.02094 1.04021 1.04715 1.05334 1.05668 1.06240 1.07078 1.08249 1.09189 1.12793 1.17448 1.19315 1.22667 1.24123 1.24431 1.25895 1.27241 1.28510 1.30726 1.31885 1.32329 1.34531 1.35698 1.37189 1.37552 1.38273 1.39073 1.41048 1.41655 1.43074 1.43507 1.44597 1.45100 1.47067 1.47786 1.49175 1.49830 1.52112 1.53057 1.54889 1.55370 1.57535 1.57874 1.58708 1.59177 1.59894 1.62762 1.65801 1.67759 1.69909 1.73200 1.73993 1.74560 1.76137 1.80322 1.81880 1.87539 1.97357 2.00435 2.00841 2.02221 2.05997 2.06791 2.07639 2.14571 2.16859 2.19226 2.20492 2.21787 2.23886 2.25675 2.29932 2.31545 2.32275 2.35771 2.37538 2.42034 2.45073 2.46950 2.52646 2.55919 2.58431 2.65521 2.65896 2.68815 2.69933 2.71048 2.72368 2.76814 2.83010 2.85038 2.87969 3.02432 3.06991 3.08806 3.09380 3.10655 3.11078 3.11624 3.12033 3.12605 3.13161 3.15034 3.15796 3.20418 3.26417 3.28546 3.29420 3.30037 3.31279 3.31754 3.34062 3.47076 3.50995 3.64067 3.66646 3.67743 3.70240 3.73077 3.77890 3.80108 3.81511 3.82545 3.84059 3.84147 3.86669 3.86931 3.87208 3.87382 3.87846 3.88376 3.89774 3.90560 3.91922 3.93890 3.98468 4.09437 4.22538 4.22871 4.36024 4.63863 4.67265 4.94268 4.95203 4.97873 4.98595 4.99686 5.00154 5.16569 5.27268 5.35356 5.35967 5.39040 5.41791 5.45753 5.54168 5.60287 5.61291 5.63682 5.63968 5.65615 5.67043 5.71068 6.31597 6.36928 6.38004 6.42715 6.45201 6.45558 6.56308 6.61127 6.64916 14.53912 49.85437 49.86130 49.88422 49.90148 49.90681 49.92252 49.95245 66.84157 66.84497 66.84906 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.608974 0.417042 0.418282 0.353516 -0.778337 0.449922 -0.827969 0.491580 0.299092 0.329020 -0.560481 0.281907 -0.560325 0.287929 0.270093 -0.576817 0.358859 0.291241 -0.713970 0.430363 0.284860 0.917493 -0.467768 -0.340656 -0.445901 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.717930 -0.029323 -0.498949 0.074941 -0.002303 0.073282 0.001253 0.917493 -0.467768 -0.340656 -0.445901 0.00000 -1.39391986e+00 -7.54949805e-01 2.72017532e-01 8.24030824e+01 7.39007718e-01 7.54893014e+01 1.26872034e-01 -1.92010623e-01 6.67705988e+01 -1.2977 -0.0003 0.0003 0.0011 2.5442 6.4466 23.3040 38.0736 50.6618 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2824 38.0572 50.6601 53.1993 67.7813 80.1400 84.0333 109.1153 135.4174 156.1929 166.0130 172.0463 176.1207 199.1689 219.1057 259.3867 263.5629 283.2715 307.0938 331.9642 339.4003 352.3918 359.0407 401.4101 411.1593 457.8909 489.3453 495.6838 520.7770 528.4899 546.5034 624.3636 628.5605 648.4898 687.2736 708.4334 735.4532 829.6937 881.1666 909.2932 924.3911 927.3605 950.5761 964.8236 1011.4193 1078.1285 1233.6382 1497.9500 1653.5533 1682.2965 1690.0951 1691.8964 1717.8163 1796.8705 1842.6894 2538.5760 2579.8443 2868.7483 3202.0058 3346.2909 3544.0850 3585.3513 3686.0776 3693.4940 3710.7700 3854.4050 3869.4809 3888.7501 3896.8801 5.1147 5.0067 7.8896 5.7062 7.2948 6.0462 5.5690 5.2556 4.1030 3.6908 4.6241 3.3219 2.4893 1.5593 2.7061 1.8766 6.3926 2.0696 3.9535 3.2832 1.4238 6.0656 6.5261 1.7711 2.1203 1.0579 6.8574 7.1829 3.9559 1.2036 1.0714 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0.000010637 0.000019932 0.000010616 -0.000003483 -0.000025384 -0.000013660 0.000003121 0.000007528 0.000005932 -0.000001384 0.000000754 0.000004099 0.000006280 0.000008146 0.000003393 -0.000012857 -0.000006609 -0.000012674 0.000010939 0.000004277 -0.000000494 0.000019823 0.000011477 -0.000026553 -0.000014402 -0.000013423 0.000022513 -0.000007227 0.000000305 0.000005676 0.000002452 0.000014092 0.000023379 -0.000014651 -0.000023835 -0.000017904 0.000013517 0.000006426 -0.000003395 0.000006519 -0.000003971 -0.000018518 -0.000012908 -0.000005058 0.000008171 -0.000002542 -0.000000373 0.000003349 -0.000021803 0.000020390 0.000006265 0.000013389 -0.000004985 -0.000008823 0.000009875 0.000003991 -0.000003026 0.000001722 0.000001943 0.000004033 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1332,2.5655,1.0415;.8529,1.9072,1.3668;.2051,2.4861,.0148;2.2472,.5415,.7369;2.6906,.5191,-1.064;2.6215,-.4103,-1.4153;-1.8745,1.1022,1.3619;-.7544,2.0876,1.2658;3.5276,.8729,-1.3815;-2.5853,1.1102,2.0074;1.7577,.6701,1.5743;1.1057,-.0511,1.6042;-.1315,-2.6299,-.9914;-.2484,-2.1947,-.1301;-.8782,-2.3073,-1.5093;.3193,1.9824,-1.4278;1.1599,1.4852,-1.4887;-.3851,1.3125,-1.4741;2.2781,-1.9386,-1.9435;1.3904,-2.2509,-1.6364;2.8705,-2.694,-1.8963;-1.7532,-.1821,.681;-.5484,-.8624,1.1437;-2.8457,-.9923,.9018;-1.5441,.0432,-.712; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1332,2.5655,1.0415;.8529,1.9072,1.3668;.2051,2.4861,.0148;2.2472,.5415,.7369;2.6906,.5191,-1.064;2.6215,-.4103,-1.4153;-1.8745,1.1022,1.3619;-.7544,2.0876,1.2658;3.5276,.8729,-1.3815;-2.5853,1.1102,2.0074;1.7577,.6701,1.5743;1.1057,-.0511,1.6042;-.1315,-2.6299,-.9914;-.2484,-2.1947,-.1301;-.8782,-2.3073,-1.5093;.3193,1.9824,-1.4278;1.1599,1.4852,-1.4887;-.3851,1.3126,-1.4741;2.2781,-1.9386,-1.9435;1.3904,-2.2509,-1.6364;2.8705,-2.694,-1.8963;-1.7532,-.1821,.681;-.5484,-.8624,1.1437;-2.8457,-.9923,.9018;-1.5441,.0432,-.712; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF45 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 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 337 A 326 A 326 508 337 51 51 817.0806132079 25 25 25 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) -0.0265034688 0.000000 1.028164 0.000000 1.032269 1.607144 0.000000 2.942494 2.050895 2.910895 0.000000 3.893696 3.348596 3.348237 1.854817 0.000000 4.591627 4.029839 4.034073 2.382887 0.996026 0.000000 2.504999 2.843732 2.838062 4.206418 5.202474 5.496875 0.000000 1.032725 1.620496 1.626128 3.417561 4.444769 4.982450 1.495002 0.000000 4.500848 3.972088 3.948612 2.497356 0.962580 1.571241 6.063202 5.178724 0.000000 3.231300 3.586986 3.694556 5.028985 6.133363 6.413910 0.960159 2.204005 6.993488 0.000000 2.552553 1.546693 2.853222 0.978481 2.802474 3.294160 3.664046 2.900904 3.451155 4.386682 0.000000 2.847643 1.988799 3.126459 1.551277 3.155350 3.397654 3.204779 2.854569 3.953940 3.890306 0.972745 0.000000 5.585193 5.207225 5.224796 4.324655 4.229122 3.561612 4.743931 5.266639 5.080400 5.385374 4.587116 3.862269 0.000000 4.917109 4.503268 4.704956 3.803503 4.107910 3.615583 3.967412 4.532436 5.023411 4.577401 3.890587 3.071803 0.972049 0.000000 5.592227 5.387976 5.145107 4.788389 4.574131 3.981825 4.567411 5.199161 5.435125 5.192372 5.032010 4.326558 0.964284 1.520371 0.000000 2.543978 2.846113 1.532217 3.237120 2.810098 3.320491 3.656539 2.901582 3.395089 4.582388 3.578266 3.734488 4.654774 4.410791 4.454430 0.000000 2.936422 2.902804 2.042971 2.650659 1.859239 2.394765 4.180957 3.407970 2.447992 5.137100 3.225487 3.453817 4.341541 4.167883 4.305469 0.978518 0.000000 2.857717 3.155493 1.985480 3.523086 3.202779 3.465795 3.210229 2.871223 3.938477 4.123432 3.781186 3.682068 3.979953 3.758479 3.653401 0.973190 1.554710 0.000000 5.813547 5.270655 5.264041 3.651898 2.642756 1.653059 6.116909 5.975419 3.127593 6.968299 4.410336 4.186012 2.681442 3.120416 3.207193 4.413311 3.630422 4.228836 0.000000 5.652368 5.157354 5.154663 3.763528 3.113076 2.225380 5.558174 5.643185 3.793530 6.354577 4.356124 3.926967 1.695794 2.226605 2.272815 4.371731 3.746176 3.984623 0.989834 0.000000 6.617024 5.990796 6.131034 4.217871 3.323999 2.346978 6.895096 6.782468 3.663232 7.712082 4.959874 4.727812 3.136028 3.618862 3.788343 5.347580 4.534088 5.179709 0.961101 1.566670 0.000000 3.352297 3.409867 3.376075 4.065715 4.825378 4.856446 1.458718 2.547796 5.766645 2.030221 3.721669 3.007066 3.379126 2.640642 3.174818 3.664378 3.996720 2.958071 5.120982 4.419572 5.859221 0.000000 3.496531 3.111945 3.613114 3.154667 4.156159 4.098943 2.380364 2.959746 5.099190 2.964155 2.802190 1.898992 2.802884 1.867478 3.038833 3.931735 3.919054 3.407322 4.321757 3.662726 4.927955 1.458906 0.000000 4.642339 4.722562 4.710923 5.321377 6.066207 5.966386 2.354123 3.740583 7.022181 2.389744 4.940344 4.122148 3.692209 3.042413 3.378368 4.928792 5.281753 4.124482 5.936615 5.096125 6.587791 1.377902 2.313601 0.000000 3.500045 3.679924 3.091223 4.089247 4.275925 4.248904 2.351988 2.952128 5.182627 3.101257 4.064794 3.520629 3.036248 2.650620 2.569771 2.783092 3.161433 1.880290 4.478094 3.837829 5.327604 1.426508 2.292385 2.317401 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9388,-2.5814,.0372;.3386,-2.3116,.8272;.3681,-2.3118,-.7797;-1.4483,-1.433,1.3183;-2.6933,-1.1799,-.0331;-3.0074,-.2347,-.0276;2.4765,-.6039,.0526;1.6954,-1.8786,.0541;-3.4788,-1.7316,-.1046;3.3916,-.4972,.3231;-.6027,-1.5568,1.7949;-.193,-.675,1.8243;-.9532,2.6736,.0562;-.3453,2.133,.5883;-.4961,2.7602,-.7885;-.5312,-1.5817,-1.7826;-1.3839,-1.4176,-1.3315;-.1022,-.7113,-1.8565;-3.3048,1.3909,-.0656;-2.4721,1.9253,-.0373;-3.9516,1.8548,.4731;1.7646,.6671,-.022;.8132,.7535,1.0806;2.6204,1.7457,.0308;.9687,.6905,-1.2056; 0.7807384 0.5942745 0.4330640 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= 326 RedAO= T EigKep= 1.73D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.029799960745 -860.029799961 1 8.574063841826e+02 -3.674165722375e+03 1.139675428492e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT49S Tue Apr 25 04:36:07 2023 -24.65369 -24.64903 -24.63710 -19.19695 -19.16312 -19.15308 -19.15215 -19.14499 -19.14259 -19.14190 -6.86298 -1.20252 -1.15927 -1.15731 -1.10664 -1.05612 -1.04372 -1.04062 -1.03593 -1.02602 -1.02377 -0.59927 -0.59033 -0.58889 -0.57882 -0.56767 -0.56226 -0.55861 -0.54949 -0.53233 -0.50584 -0.50268 -0.47118 -0.46179 -0.44507 -0.43381 -0.43031 -0.41987 -0.41651 -0.41400 -0.39533 -0.39441 -0.38665 -0.37209 -0.36674 -0.36268 -0.34978 -0.34889 -0.34297 -0.33870 -0.33662 -0.02110 0.00127 0.01666 0.03229 0.03840 0.04544 0.07947 0.08138 0.08471 0.09852 0.10293 0.11447 0.12226 0.12860 0.13594 0.13943 0.14518 0.15188 0.15700 0.16148 0.16765 0.18577 0.18843 0.19204 0.19933 0.20448 0.20980 0.21884 0.22094 0.22734 0.23268 0.23377 0.23718 0.24145 0.25003 0.25076 0.26006 0.26430 0.26654 0.27896 0.28035 0.28962 0.29995 0.30130 0.31284 0.32083 0.33313 0.33863 0.34071 0.35153 0.37328 0.38926 0.41240 0.41629 0.41948 0.42723 0.44078 0.45497 0.47916 0.48216 0.48595 0.48976 0.49714 0.51155 0.51716 0.52646 0.53273 0.54753 0.54871 0.56472 0.57724 0.58025 0.60248 0.60922 0.61706 0.62430 0.63114 0.64572 0.66266 0.74745 0.91362 0.92214 0.92533 0.93540 0.94511 0.95478 0.97150 0.97645 0.97903 0.98982 0.99588 1.00762 1.02094 1.04021 1.04715 1.05334 1.05668 1.06240 1.07078 1.08249 1.09189 1.12793 1.17448 1.19315 1.22667 1.24123 1.24431 1.25895 1.27241 1.28510 1.30726 1.31885 1.32329 1.34531 1.35698 1.37189 1.37552 1.38273 1.39073 1.41048 1.41655 1.43074 1.43507 1.44597 1.45100 1.47067 1.47786 1.49175 1.49830 1.52112 1.53057 1.54889 1.55370 1.57535 1.57874 1.58708 1.59177 1.59894 1.62762 1.65801 1.67759 1.69909 1.73200 1.73993 1.74560 1.76137 1.80322 1.81880 1.87539 1.97357 2.00435 2.00841 2.02221 2.05997 2.06790 2.07639 2.14571 2.16859 2.19226 2.20492 2.21787 2.23886 2.25675 2.29932 2.31545 2.32275 2.35771 2.37538 2.42034 2.45073 2.46950 2.52646 2.55919 2.58431 2.65521 2.65896 2.68815 2.69933 2.71048 2.72368 2.76814 2.83010 2.85038 2.87969 3.02432 3.06991 3.08806 3.09380 3.10655 3.11078 3.11624 3.12033 3.12605 3.13161 3.15034 3.15796 3.20418 3.26417 3.28546 3.29420 3.30037 3.31279 3.31754 3.34062 3.47076 3.50995 3.64067 3.66646 3.67743 3.70240 3.73077 3.77890 3.80108 3.81511 3.82545 3.84059 3.84147 3.86669 3.86931 3.87208 3.87382 3.87846 3.88376 3.89774 3.90560 3.91922 3.93890 3.98468 4.09437 4.22538 4.22871 4.36024 4.63863 4.67265 4.94268 4.95203 4.97873 4.98595 4.99686 5.00154 5.16569 5.27268 5.35356 5.35967 5.39040 5.41791 5.45753 5.54168 5.60287 5.61291 5.63682 5.63968 5.65615 5.67043 5.71068 6.31597 6.36928 6.38004 6.42715 6.45201 6.45558 6.56308 6.61127 6.64916 14.53912 49.85437 49.86130 49.88422 49.90148 49.90681 49.92252 49.95245 66.84157 66.84497 66.84906 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.608974 0.417042 0.418282 0.353516 -0.778336 0.449922 -0.827970 0.491580 0.299092 0.329021 -0.560481 0.281907 -0.560325 0.287929 0.270093 -0.576817 0.358859 0.291241 -0.713971 0.430364 0.284860 0.917493 -0.467768 -0.340656 -0.445901 0.00000 -3.5430 -1.9189 0.6914 4.0881 -51.2466 -72.6774 -74.1314 -4.1519 -1.1457 -0.7254 14.7719 -6.6589 -8.1129 -4.1519 -1.1457 -0.7254 -45.0114 2.6656 -0.8002 -25.8162 -24.7990 22.6694 4.0657 18.2305 -6.2782 -8.7578 -1101.1057 -1182.5379 -450.4617 -42.2763 -40.4628 26.1685 -25.5551 0.2318 -0.6348 -385.9594 -326.6500 -271.5717 32.4315 -7.5693 -14.5808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF45 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0298 RMSD=3.634e-09 Dipole=1.5597527,0.2822805,-0.2728441 Quadrupole=5.2228184,-3.2999775,-1.9228409,-5.1757514,-6.2197652,3.8590838 PG=C01 [X(B1F3H14O7)] 0 0.1332321881 2.5655049834 1.0414602878 0 0.852875954 1.9072066143 1.3668474948 0 0.2050505114 2.4860803452 0.0147605359 0 2.2472132384 0.5414990321 0.736899241 0 2.6906047971 0.5191081234 -1.06400243 0 2.6215292938 -0.4103390962 -1.4153189661 0 -1.8745419293 1.1022339672 1.3619272291 0 -0.7543699087 2.0876278058 1.2657760408 0 3.5276419234 0.8728645142 -1.3814690586 0 -2.585277281 1.1102123632 2.007447795 0 1.7577262642 0.6700909775 1.5743303905 0 1.1056718175 -0.0511356679 1.6041513366 0 -0.1314746621 -2.629870026 -0.9913675672 0 -0.2483943271 -2.1947349552 -0.1300513905 0 -0.8781565776 -2.3072588517 -1.509277701 0 0.319314561 1.9824228473 -1.427792971 0 1.1599028989 1.4852268546 -1.4886628004 0 -0.3851189917 1.3125497369 -1.4740831843 0 2.2780585669 -1.9386383719 -1.9434594685 0 1.3904035025 -2.2509331881 -1.6363564191 0 2.8704716286 -2.6939771922 -1.8962884584 0 -1.7532010797 -0.18210443 0.6810378732 0 -0.5484026711 -0.8624176242 1.143682847 0 -2.8456544457 -0.9923079778 0.901785338 0 -1.5441424615 0.0431637076 -0.7119712492 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1332,2.5655,1.0415;.8529,1.9072,1.3668;.2051,2.4861,.0148;2.2472,.5415,.7369;2.6906,.5191,-1.064;2.6215,-.4103,-1.4153;-1.8745,1.1022,1.3619;-.7544,2.0876,1.2658;3.5276,.8729,-1.3815;-2.5853,1.1102,2.0074;1.7577,.6701,1.5743;1.1057,-.0511,1.6042;-.1315,-2.6299,-.9914;-.2484,-2.1947,-.1301;-.8782,-2.3073,-1.5093;.3193,1.9824,-1.4278;1.1599,1.4852,-1.4887;-.3851,1.3126,-1.4741;2.2781,-1.9386,-1.9435;1.3904,-2.2509,-1.6364;2.8705,-2.694,-1.8963;-1.7532,-.1821,.681;-.5484,-.8624,1.1437;-2.8457,-.9923,.9018;-1.5441,.0432,-.712; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF45 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 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 337 A 326 A 326 508 337 51 51 817.0806132079 25 25 25 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) -0.0265034688 0.000000 1.028164 0.000000 1.032269 1.607144 0.000000 2.942494 2.050895 2.910895 0.000000 3.893696 3.348596 3.348237 1.854817 0.000000 4.591627 4.029839 4.034073 2.382887 0.996026 0.000000 2.504999 2.843732 2.838062 4.206418 5.202474 5.496875 0.000000 1.032725 1.620496 1.626128 3.417561 4.444769 4.982450 1.495002 0.000000 4.500848 3.972088 3.948612 2.497356 0.962580 1.571241 6.063202 5.178724 0.000000 3.231300 3.586986 3.694556 5.028985 6.133363 6.413910 0.960159 2.204005 6.993488 0.000000 2.552553 1.546693 2.853222 0.978481 2.802474 3.294160 3.664046 2.900904 3.451155 4.386682 0.000000 2.847643 1.988799 3.126459 1.551277 3.155350 3.397654 3.204779 2.854569 3.953940 3.890306 0.972745 0.000000 5.585193 5.207225 5.224796 4.324655 4.229122 3.561612 4.743931 5.266639 5.080400 5.385374 4.587116 3.862269 0.000000 4.917109 4.503268 4.704956 3.803503 4.107910 3.615583 3.967412 4.532436 5.023411 4.577401 3.890587 3.071803 0.972049 0.000000 5.592227 5.387976 5.145107 4.788389 4.574131 3.981825 4.567411 5.199161 5.435125 5.192372 5.032010 4.326558 0.964284 1.520371 0.000000 2.543978 2.846113 1.532217 3.237120 2.810098 3.320491 3.656539 2.901582 3.395089 4.582388 3.578266 3.734488 4.654774 4.410791 4.454430 0.000000 2.936422 2.902804 2.042971 2.650659 1.859239 2.394765 4.180957 3.407970 2.447992 5.137100 3.225487 3.453817 4.341541 4.167883 4.305469 0.978518 0.000000 2.857717 3.155493 1.985480 3.523086 3.202779 3.465795 3.210229 2.871223 3.938477 4.123432 3.781186 3.682068 3.979953 3.758479 3.653401 0.973190 1.554710 0.000000 5.813547 5.270655 5.264041 3.651898 2.642756 1.653059 6.116909 5.975419 3.127593 6.968299 4.410336 4.186012 2.681442 3.120416 3.207193 4.413311 3.630422 4.228836 0.000000 5.652368 5.157354 5.154663 3.763528 3.113076 2.225380 5.558174 5.643185 3.793530 6.354577 4.356124 3.926967 1.695794 2.226605 2.272815 4.371731 3.746176 3.984623 0.989834 0.000000 6.617024 5.990796 6.131034 4.217871 3.323999 2.346978 6.895096 6.782468 3.663232 7.712082 4.959874 4.727812 3.136028 3.618862 3.788343 5.347580 4.534088 5.179709 0.961101 1.566670 0.000000 3.352297 3.409867 3.376075 4.065715 4.825378 4.856446 1.458718 2.547796 5.766645 2.030221 3.721669 3.007066 3.379126 2.640642 3.174818 3.664378 3.996720 2.958071 5.120982 4.419572 5.859221 0.000000 3.496531 3.111945 3.613114 3.154667 4.156159 4.098943 2.380364 2.959746 5.099190 2.964155 2.802190 1.898992 2.802884 1.867478 3.038833 3.931735 3.919054 3.407322 4.321757 3.662726 4.927955 1.458906 0.000000 4.642339 4.722562 4.710923 5.321377 6.066207 5.966386 2.354123 3.740583 7.022181 2.389744 4.940344 4.122148 3.692209 3.042413 3.378368 4.928792 5.281753 4.124482 5.936615 5.096125 6.587791 1.377902 2.313601 0.000000 3.500045 3.679924 3.091223 4.089247 4.275925 4.248904 2.351988 2.952128 5.182627 3.101257 4.064794 3.520629 3.036248 2.650620 2.569771 2.783092 3.161433 1.880290 4.478094 3.837829 5.327604 1.426508 2.292385 2.317401 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9388,-2.5814,.0372;.3386,-2.3116,.8272;.3681,-2.3118,-.7797;-1.4483,-1.433,1.3183;-2.6933,-1.1799,-.0331;-3.0074,-.2347,-.0276;2.4765,-.6039,.0526;1.6954,-1.8786,.0541;-3.4788,-1.7316,-.1046;3.3916,-.4972,.3231;-.6027,-1.5568,1.7949;-.193,-.675,1.8243;-.9532,2.6736,.0562;-.3453,2.133,.5883;-.4961,2.7602,-.7885;-.5312,-1.5817,-1.7826;-1.3839,-1.4176,-1.3315;-.1022,-.7113,-1.8565;-3.3048,1.3909,-.0656;-2.4721,1.9253,-.0373;-3.9516,1.8548,.4731;1.7646,.6671,-.022;.8132,.7535,1.0806;2.6204,1.7457,.0308;.9687,.6905,-1.2056; 0.7807384 0.5942745 0.4330640 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= 326 RedAO= T EigKep= 1.73D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.029799960745 -860.029799961 1 8.574063841826e+02 -3.674165722375e+03 1.139675428492e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.7301 160.39 0.0249 0.000 49 52 0.21989 51 52 0.63042 51 54 0.12886 -859.745725149 2 Singlet-A 7.8175 158.60 0.0183 0.000 49 52 0.27792 50 52 0.54798 50 53 -0.26708 51 52 -0.16173 3 Singlet-A 7.8376 158.19 0.0415 0.000 49 52 0.55852 49 53 0.12317 50 52 -0.29470 50 53 0.15498 51 52 -0.17317 51 54 -0.11020 4 Singlet-A 8.0756 153.53 0.0392 0.000 46 52 -0.11694 47 52 0.31074 48 52 0.59658 50 53 -0.10758 5 Singlet-A 8.1008 153.05 0.0111 0.000 47 52 0.60965 48 52 -0.32508 6 Singlet-A 8.2660 149.99 0.0867 0.000 46 52 0.64003 46 53 0.15042 46 54 -0.14143 48 52 0.11657 7 Singlet-A 8.3253 148.93 0.0074 0.000 50 52 0.31332 50 53 0.57939 50 56 -0.10055 51 53 -0.13730 8 Singlet-A 8.6220 143.80 0.0098 0.000 50 53 0.13941 51 52 -0.15427 51 53 0.60733 51 54 0.22131 9 Singlet-A 8.6581 143.20 0.0201 0.000 45 52 0.64646 45 53 -0.23853 10 Singlet-A 8.7029 142.46 0.0025 0.000 49 52 0.10556 51 52 -0.11870 51 53 -0.22697 51 54 0.59531 51 55 -0.10485 11 Singlet-A 8.7571 141.58 0.0046 0.000 44 52 0.10528 49 52 -0.19280 49 53 0.56807 49 54 0.12994 49 55 0.14696 49 56 0.18249 49 57 -0.10973 51 53 -0.12831 12 Singlet-A 8.7778 141.25 0.0026 0.000 44 52 0.66230 44 53 -0.11464 13 Singlet-A 8.8681 139.81 0.0104 0.000 43 52 -0.10452 47 53 0.47590 48 53 -0.32729 49 53 0.14085 49 54 -0.29866 14 Singlet-A 8.8887 139.48 0.0063 0.000 44 52 0.11382 47 53 0.42845 48 53 0.52941 15 Singlet-A 8.9170 139.04 0.0029 0.000 47 53 0.25843 48 53 -0.29245 49 53 -0.19340 49 54 0.49414 16 Singlet-A 9.0329 137.26 0.0004 0.000 50 54 0.67206 51 54 -0.12504 17 Singlet-A 9.0806 136.54 0.0040 0.000 41 52 0.11174 43 52 0.62577 45 53 -0.14356 49 54 -0.14802 50 54 0.10607 18 Singlet-A 9.1859 134.97 0.0158 0.000 43 52 0.14427 45 52 0.24226 45 53 0.62994 19 Singlet-A 9.2188 134.49 0.0026 0.000 46 52 -0.10724 46 53 0.29074 46 54 -0.11872 48 54 0.15918 49 53 -0.15365 49 54 -0.27438 49 55 0.15344 49 56 0.17770 49 57 -0.12018 51 55 0.33708 51 56 0.15185 51 57 -0.11972 20 Singlet-A 9.2485 134.06 0.0020 0.000 46 52 -0.17638 46 53 0.44901 46 54 -0.27675 46 57 0.13538 49 53 0.12347 51 55 -0.30712 51 56 -0.10406 PT3345.600S Tue Apr 25 04:43:10 2023 -24.65369 -24.64903 -24.63710 -19.19695 -19.16312 -19.15308 -19.15215 -19.14499 -19.14259 -19.14190 -6.86298 -1.20252 -1.15927 -1.15731 -1.10664 -1.05612 -1.04372 -1.04062 -1.03593 -1.02602 -1.02377 -0.59927 -0.59033 -0.58889 -0.57882 -0.56767 -0.56226 -0.55861 -0.54949 -0.53233 -0.50584 -0.50268 -0.47118 -0.46179 -0.44507 -0.43381 -0.43031 -0.41987 -0.41651 -0.41400 -0.39533 -0.39441 -0.38665 -0.37209 -0.36674 -0.36268 -0.34978 -0.34889 -0.34297 -0.33870 -0.33662 -0.02110 0.00127 0.01666 0.03229 0.03840 0.04544 0.07947 0.08138 0.08471 0.09852 0.10293 0.11447 0.12226 0.12860 0.13594 0.13943 0.14518 0.15188 0.15700 0.16148 0.16765 0.18577 0.18843 0.19204 0.19933 0.20448 0.20980 0.21884 0.22094 0.22734 0.23268 0.23377 0.23718 0.24145 0.25003 0.25076 0.26006 0.26430 0.26654 0.27896 0.28035 0.28962 0.29995 0.30130 0.31284 0.32083 0.33313 0.33863 0.34071 0.35153 0.37328 0.38926 0.41240 0.41629 0.41948 0.42723 0.44078 0.45497 0.47916 0.48216 0.48595 0.48976 0.49714 0.51155 0.51716 0.52646 0.53273 0.54753 0.54871 0.56472 0.57724 0.58025 0.60248 0.60922 0.61706 0.62430 0.63114 0.64572 0.66266 0.74745 0.91362 0.92214 0.92533 0.93540 0.94511 0.95478 0.97150 0.97645 0.97903 0.98982 0.99588 1.00762 1.02094 1.04021 1.04715 1.05334 1.05668 1.06240 1.07078 1.08249 1.09189 1.12793 1.17448 1.19315 1.22667 1.24123 1.24431 1.25895 1.27241 1.28510 1.30726 1.31885 1.32329 1.34531 1.35698 1.37189 1.37552 1.38273 1.39073 1.41048 1.41655 1.43074 1.43507 1.44597 1.45100 1.47067 1.47786 1.49175 1.49830 1.52112 1.53057 1.54889 1.55370 1.57535 1.57874 1.58708 1.59177 1.59894 1.62762 1.65801 1.67759 1.69909 1.73200 1.73993 1.74560 1.76137 1.80322 1.81880 1.87539 1.97357 2.00435 2.00841 2.02221 2.05997 2.06790 2.07639 2.14571 2.16859 2.19226 2.20492 2.21787 2.23886 2.25675 2.29932 2.31545 2.32275 2.35771 2.37538 2.42034 2.45073 2.46950 2.52646 2.55919 2.58431 2.65521 2.65896 2.68815 2.69933 2.71048 2.72368 2.76814 2.83010 2.85038 2.87969 3.02432 3.06991 3.08806 3.09380 3.10655 3.11078 3.11624 3.12033 3.12605 3.13161 3.15034 3.15796 3.20418 3.26417 3.28546 3.29420 3.30037 3.31279 3.31754 3.34062 3.47076 3.50995 3.64067 3.66646 3.67743 3.70240 3.73077 3.77890 3.80108 3.81511 3.82545 3.84059 3.84147 3.86669 3.86931 3.87208 3.87382 3.87846 3.88376 3.89774 3.90560 3.91922 3.93890 3.98468 4.09437 4.22538 4.22871 4.36024 4.63863 4.67265 4.94268 4.95203 4.97873 4.98595 4.99686 5.00154 5.16569 5.27268 5.35356 5.35967 5.39040 5.41791 5.45753 5.54168 5.60287 5.61291 5.63682 5.63968 5.65615 5.67043 5.71068 6.31597 6.36928 6.38004 6.42715 6.45201 6.45558 6.56308 6.61127 6.64916 14.53912 49.85437 49.86130 49.88422 49.90148 49.90681 49.92252 49.95245 66.84157 66.84497 66.84906 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.608974 0.417042 0.418282 0.353516 -0.778336 0.449922 -0.827970 0.491580 0.299092 0.329021 -0.560481 0.281907 -0.560325 0.287929 0.270093 -0.576817 0.358859 0.291241 -0.713971 0.430364 0.284860 0.917493 -0.467768 -0.340656 -0.445901 -0.00000 -3.5430 -1.9189 0.6914 4.0881 -51.2466 -72.6774 -74.1314 -4.1519 -1.1457 -0.7254 14.7719 -6.6589 -8.1129 -4.1519 -1.1457 -0.7254 -45.0114 2.6656 -0.8002 -25.8162 -24.7990 22.6694 4.0657 18.2305 -6.2782 -8.7578 -1101.1057 -1182.5379 -450.4617 -42.2763 -40.4628 26.1685 -25.5551 0.2318 -0.6348 -385.9594 -326.6500 -271.5717 32.4315 -7.5693 -14.5808 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF45 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0298 RMSD=3.634e-09 PG=C01 [X(B1F3H14O7)] 0 0.1332321881 2.5655049834 1.0414602878 0 0.852875954 1.9072066143 1.3668474948 0 0.2050505114 2.4860803452 0.0147605359 0 2.2472132384 0.5414990321 0.736899241 0 2.6906047971 0.5191081234 -1.06400243 0 2.6215292938 -0.4103390962 -1.4153189661 0 -1.8745419293 1.1022339672 1.3619272291 0 -0.7543699087 2.0876278058 1.2657760408 0 3.5276419234 0.8728645142 -1.3814690586 0 -2.585277281 1.1102123632 2.007447795 0 1.7577262642 0.6700909775 1.5743303905 0 1.1056718175 -0.0511356679 1.6041513366 0 -0.1314746621 -2.629870026 -0.9913675672 0 -0.2483943271 -2.1947349552 -0.1300513905 0 -0.8781565776 -2.3072588517 -1.509277701 0 0.319314561 1.9824228473 -1.427792971 0 1.1599028989 1.4852268546 -1.4886628004 0 -0.3851189917 1.3125497369 -1.4740831843 0 2.2780585669 -1.9386383719 -1.9434594685 0 1.3904035025 -2.2509331881 -1.6363564191 0 2.8704716286 -2.6939771922 -1.8962884584 0 -1.7532010797 -0.18210443 0.6810378732 0 -0.5484026711 -0.8624176242 1.143682847 0 -2.8456544457 -0.9923079778 0.901785338 0 -1.5441424615 0.0431637076 -0.7119712492 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1332,2.5655,1.0415;.8529,1.9072,1.3668;.2051,2.4861,.0148;2.2472,.5415,.7369;2.6906,.5191,-1.064;2.6215,-.4103,-1.4153;-1.8745,1.1022,1.3619;-.7544,2.0876,1.2658;3.5276,.8729,-1.3815;-2.5853,1.1102,2.0074;1.7577,.6701,1.5743;1.1057,-.0511,1.6042;-.1315,-2.6299,-.9914;-.2484,-2.1947,-.1301;-.8782,-2.3073,-1.5093;.3193,1.9824,-1.4278;1.1599,1.4852,-1.4887;-.3851,1.3126,-1.4741;2.2781,-1.9386,-1.9435;1.3904,-2.2509,-1.6364;2.8705,-2.694,-1.8963;-1.7532,-.1821,.681;-.5484,-.8624,1.1437;-2.8457,-.9923,.9018;-1.5441,.0432,-.712; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF45 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 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 621 A 555 A 555 792 621 51 51 817.0806132079 25 25 25 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) -0.0265034688 0.000000 1.028164 0.000000 1.032269 1.607144 0.000000 2.942494 2.050895 2.910895 0.000000 3.893696 3.348596 3.348237 1.854817 0.000000 4.591627 4.029839 4.034073 2.382887 0.996026 0.000000 2.504999 2.843732 2.838062 4.206418 5.202474 5.496875 0.000000 1.032725 1.620496 1.626128 3.417561 4.444769 4.982450 1.495002 0.000000 4.500848 3.972088 3.948612 2.497356 0.962580 1.571241 6.063202 5.178724 0.000000 3.231300 3.586986 3.694556 5.028985 6.133363 6.413910 0.960159 2.204005 6.993488 0.000000 2.552553 1.546693 2.853222 0.978481 2.802474 3.294160 3.664046 2.900904 3.451155 4.386682 0.000000 2.847643 1.988799 3.126459 1.551277 3.155350 3.397654 3.204779 2.854569 3.953940 3.890306 0.972745 0.000000 5.585193 5.207225 5.224796 4.324655 4.229122 3.561612 4.743931 5.266639 5.080400 5.385374 4.587116 3.862269 0.000000 4.917109 4.503268 4.704956 3.803503 4.107910 3.615583 3.967412 4.532436 5.023411 4.577401 3.890587 3.071803 0.972049 0.000000 5.592227 5.387976 5.145107 4.788389 4.574131 3.981825 4.567411 5.199161 5.435125 5.192372 5.032010 4.326558 0.964284 1.520371 0.000000 2.543978 2.846113 1.532217 3.237120 2.810098 3.320491 3.656539 2.901582 3.395089 4.582388 3.578266 3.734488 4.654774 4.410791 4.454430 0.000000 2.936422 2.902804 2.042971 2.650659 1.859239 2.394765 4.180957 3.407970 2.447992 5.137100 3.225487 3.453817 4.341541 4.167883 4.305469 0.978518 0.000000 2.857717 3.155493 1.985480 3.523086 3.202779 3.465795 3.210229 2.871223 3.938477 4.123432 3.781186 3.682068 3.979953 3.758479 3.653401 0.973190 1.554710 0.000000 5.813547 5.270655 5.264041 3.651898 2.642756 1.653059 6.116909 5.975419 3.127593 6.968299 4.410336 4.186012 2.681442 3.120416 3.207193 4.413311 3.630422 4.228836 0.000000 5.652368 5.157354 5.154663 3.763528 3.113076 2.225380 5.558174 5.643185 3.793530 6.354577 4.356124 3.926967 1.695794 2.226605 2.272815 4.371731 3.746176 3.984623 0.989834 0.000000 6.617024 5.990796 6.131034 4.217871 3.323999 2.346978 6.895096 6.782468 3.663232 7.712082 4.959874 4.727812 3.136028 3.618862 3.788343 5.347580 4.534088 5.179709 0.961101 1.566670 0.000000 3.352297 3.409867 3.376075 4.065715 4.825378 4.856446 1.458718 2.547796 5.766645 2.030221 3.721669 3.007066 3.379126 2.640642 3.174818 3.664378 3.996720 2.958071 5.120982 4.419572 5.859221 0.000000 3.496531 3.111945 3.613114 3.154667 4.156159 4.098943 2.380364 2.959746 5.099190 2.964155 2.802190 1.898992 2.802884 1.867478 3.038833 3.931735 3.919054 3.407322 4.321757 3.662726 4.927955 1.458906 0.000000 4.642339 4.722562 4.710923 5.321377 6.066207 5.966386 2.354123 3.740583 7.022181 2.389744 4.940344 4.122148 3.692209 3.042413 3.378368 4.928792 5.281753 4.124482 5.936615 5.096125 6.587791 1.377902 2.313601 0.000000 3.500045 3.679924 3.091223 4.089247 4.275925 4.248904 2.351988 2.952128 5.182627 3.101257 4.064794 3.520629 3.036248 2.650620 2.569771 2.783092 3.161433 1.880290 4.478094 3.837829 5.327604 1.426508 2.292385 2.317401 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9388,-2.5814,.0372;.3386,-2.3116,.8272;.3681,-2.3118,-.7797;-1.4483,-1.433,1.3183;-2.6933,-1.1799,-.0331;-3.0074,-.2347,-.0276;2.4765,-.6039,.0526;1.6954,-1.8786,.0541;-3.4788,-1.7316,-.1046;3.3916,-.4972,.3231;-.6027,-1.5568,1.7949;-.193,-.675,1.8243;-.9532,2.6736,.0562;-.3453,2.133,.5883;-.4961,2.7602,-.7885;-.5312,-1.5817,-1.7826;-1.3839,-1.4176,-1.3315;-.1022,-.7113,-1.8565;-3.3048,1.3909,-.0656;-2.4721,1.9253,-.0373;-3.9516,1.8548,.4731;1.7646,.6671,-.022;.8132,.7535,1.0806;2.6204,1.7457,.0308;.9687,.6905,-1.2056; 0.7807384 0.5942745 0.4330640 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= 555 RedAO= T EigKep= 3.83D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 615 609 609 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.035300001422 -860.073366899893 -0.038066898471 -860.073560452053 -0.000193552160 -860.073858045806 -0.000297593753 -860.073873181235 -0.000015135429 -860.073874433884 -0.000001252649 -860.073874521456 -0.000000087572 -860.073874534339 -0.000000012884 -860.073874534449 -0.000000000109 -860.073874534483 -0.000000000034 -860.073874534 10 8.572726274614e+02 -3.674403243733e+03 1.140002631998e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1431.700S Tue Apr 25 04:46:10 2023 -24.65003 -24.64542 -24.63404 -19.19518 -19.16096 -19.15178 -19.15074 -19.14346 -19.14110 -19.13835 -6.85117 -1.19714 -1.15477 -1.15256 -1.10356 -1.05334 -1.04088 -1.03788 -1.03300 -1.02177 -1.02103 -0.59607 -0.58659 -0.58492 -0.57588 -0.56460 -0.55942 -0.55582 -0.54670 -0.52783 -0.50141 -0.49837 -0.46914 -0.45996 -0.44336 -0.43204 -0.42846 -0.41815 -0.41419 -0.41185 -0.39364 -0.39216 -0.38477 -0.36997 -0.36421 -0.36114 -0.34910 -0.34807 -0.34202 -0.33679 -0.33570 -0.02087 0.00163 0.01660 0.03178 0.03803 0.04479 0.07794 0.08048 0.08402 0.09689 0.10095 0.11325 0.12179 0.12694 0.13434 0.13666 0.14419 0.14769 0.15504 0.15834 0.16466 0.18080 0.18395 0.18944 0.19611 0.19829 0.20549 0.21246 0.21900 0.22143 0.22354 0.23044 0.23444 0.23582 0.24309 0.24537 0.25619 0.26041 0.26385 0.27175 0.27761 0.28226 0.29008 0.29149 0.30521 0.30956 0.32541 0.33064 0.33257 0.33743 0.35060 0.37601 0.38086 0.39235 0.40759 0.41192 0.41610 0.42262 0.43573 0.45004 0.45178 0.46114 0.46227 0.47544 0.48566 0.48709 0.49893 0.50378 0.50661 0.51524 0.53087 0.54427 0.54927 0.56056 0.56744 0.56922 0.57743 0.58352 0.58617 0.60874 0.61492 0.62014 0.63260 0.64082 0.65122 0.65775 0.67079 0.68246 0.69342 0.71716 0.72429 0.73256 0.74707 0.76838 0.78588 0.78837 0.80676 0.82289 0.82502 0.83581 0.84656 0.84872 0.85301 0.88354 0.88565 0.89535 0.89998 0.90781 0.91436 0.92313 0.92922 0.93822 0.94014 0.95263 0.96634 0.97605 0.98129 0.98416 0.99767 1.00321 1.01042 1.03206 1.03409 1.03671 1.04742 1.06002 1.06654 1.07011 1.07421 1.09422 1.10282 1.11288 1.12207 1.12455 1.13876 1.15026 1.16071 1.16738 1.17322 1.18509 1.19257 1.20452 1.21891 1.22466 1.23260 1.24036 1.25667 1.26071 1.27081 1.27956 1.28990 1.29978 1.31103 1.32191 1.32906 1.34273 1.34936 1.35643 1.36028 1.36347 1.38163 1.39152 1.39761 1.40349 1.40839 1.42645 1.43559 1.44259 1.45930 1.46058 1.49291 1.49605 1.51564 1.51862 1.52493 1.53435 1.54194 1.55789 1.56533 1.57475 1.59768 1.60665 1.61515 1.62502 1.63269 1.64454 1.64790 1.67011 1.67915 1.70645 1.71341 1.73481 1.74964 1.76587 1.77993 1.82271 1.83651 1.85336 1.86131 1.86869 1.88789 1.90808 1.92248 1.94729 1.95617 2.01608 2.02687 2.05951 2.07006 2.11077 2.14539 2.17782 2.18490 2.20325 2.20673 2.21680 2.23859 2.26057 2.28104 2.30054 2.32780 2.40727 2.51626 2.55295 2.57482 2.64760 2.65485 2.68449 2.70159 2.71203 2.74255 2.75547 2.75915 2.79883 2.81497 2.82805 2.83502 2.87928 2.89360 2.92667 2.96645 2.98880 3.01282 3.07036 3.07876 3.11097 3.14390 3.16281 3.19521 3.22248 3.24528 3.25142 3.26546 3.27869 3.28746 3.29206 3.31812 3.34647 3.35930 3.37120 3.37973 3.40112 3.40768 3.41244 3.42386 3.43881 3.44166 3.45168 3.46644 3.48686 3.49978 3.50394 3.52473 3.53275 3.54772 3.55205 3.56845 3.57545 3.64026 3.69504 3.76698 3.80447 3.82055 3.82754 3.86308 3.87591 3.90899 3.97247 3.99266 4.01807 4.02756 4.04329 4.08270 4.11675 4.12841 4.15807 4.16345 4.18369 4.20165 4.21853 4.23585 4.26124 4.26902 4.30199 4.32226 4.32382 4.33687 4.35085 4.36240 4.60789 4.61835 4.62504 4.63755 4.65206 4.67654 4.68212 4.68479 4.69390 4.70993 4.72012 4.74141 4.75194 4.77921 4.79072 4.80865 4.83116 4.83241 4.83801 4.84651 4.86604 4.87009 4.89013 4.92369 4.94102 4.94487 4.97760 4.99506 5.01221 5.03230 5.03765 5.06524 5.07881 5.10004 5.11310 5.12246 5.13002 5.13637 5.15191 5.17513 5.18683 5.19239 5.21172 5.22095 5.23219 5.24405 5.25623 5.27341 5.28167 5.29640 5.31118 5.33064 5.34956 5.35850 5.36503 5.38169 5.39421 5.40288 5.41494 5.42353 5.43181 5.43790 5.44874 5.47624 5.48908 5.52155 5.52781 5.53807 5.56077 5.56781 5.57457 5.57961 5.58976 5.59431 5.59867 5.64439 5.64960 5.69968 5.71494 5.72821 5.74009 5.75023 5.78649 5.80002 5.84679 5.85604 5.87404 5.89565 5.94969 6.10921 6.42576 6.47847 6.51307 6.52825 6.58489 6.62630 6.65329 6.65841 6.66153 6.67848 6.69354 6.71225 6.72602 6.73205 6.73860 6.75795 6.80039 6.86647 6.87261 6.90378 6.90941 6.93991 6.95115 6.96020 6.97151 6.98351 6.99848 7.02862 7.04113 7.06165 7.07757 7.09200 7.11752 7.13232 7.17898 7.21728 7.32166 7.37563 7.40908 7.43803 7.46259 7.67592 8.01557 8.07807 14.34668 14.35484 14.35971 14.37379 14.37574 14.38285 14.38801 14.39439 14.40153 14.40683 14.41638 14.42135 14.42377 14.43054 14.43539 14.43816 14.44608 14.44750 14.45990 14.47023 14.56694 14.63443 14.64785 14.65114 14.66439 14.67674 14.68590 14.84503 14.86110 14.97242 15.01268 15.04123 15.04650 15.04922 15.08478 16.02201 19.34741 19.35570 19.37479 19.37697 19.39770 19.40659 19.41858 19.45173 19.45935 19.47295 19.53202 19.57730 19.58489 19.64928 19.66376 49.98712 50.00655 50.01471 50.01882 50.02224 50.07087 50.16518 66.98872 67.05725 67.09751 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.702188 0.479203 0.486398 0.362878 -0.739743 0.493051 -0.843319 0.553255 0.250674 0.238789 -0.642136 0.310736 -0.589155 0.303694 0.255382 -0.651497 0.368261 0.312615 -0.718006 0.481665 0.237023 1.162310 -0.552936 -0.392945 -0.464011 -0.00000 -3.5252 -2.0352 0.6418 4.1208 -51.5460 -71.3460 -73.1892 -4.1997 -1.0511 -0.7194 13.8144 -5.9856 -7.8288 -4.1997 -1.0511 -0.7194 -45.1352 1.1940 -0.7383 -25.3663 -24.3499 21.4773 4.0120 16.8469 -6.0548 -8.4530 -1106.4259 -1165.4781 -444.4165 -42.0201 -38.0931 23.2143 -24.4217 0.1168 -0.8679 -385.1289 -325.7692 -267.0049 31.3552 -7.7669 -13.5309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF45 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0738745 RMSD=2.928e-09 Dipole=1.5626166,0.3323249,-0.2761386 Quadrupole=4.7355573,-2.8885952,-1.8469621,-4.907686,-5.861269,3.8341445 PG=C01 [X(B1F3H14O7)] 0 0.1332321881 2.5655049834 1.0414602878 0 0.852875954 1.9072066143 1.3668474948 0 0.2050505114 2.4860803452 0.0147605359 0 2.2472132384 0.5414990321 0.736899241 0 2.6906047971 0.5191081234 -1.06400243 0 2.6215292938 -0.4103390962 -1.4153189661 0 -1.8745419293 1.1022339672 1.3619272291 0 -0.7543699087 2.0876278058 1.2657760408 0 3.5276419234 0.8728645142 -1.3814690586 0 -2.585277281 1.1102123632 2.007447795 0 1.7577262642 0.6700909775 1.5743303905 0 1.1056718175 -0.0511356679 1.6041513366 0 -0.1314746621 -2.629870026 -0.9913675672 0 -0.2483943271 -2.1947349552 -0.1300513905 0 -0.8781565776 -2.3072588517 -1.509277701 0 0.319314561 1.9824228473 -1.427792971 0 1.1599028989 1.4852268546 -1.4886628004 0 -0.3851189917 1.3125497369 -1.4740831843 0 2.2780585669 -1.9386383719 -1.9434594685 0 1.3904035025 -2.2509331881 -1.6363564191 0 2.8704716286 -2.6939771922 -1.8962884584 0 -1.7532010797 -0.18210443 0.6810378732 0 -0.5484026711 -0.8624176242 1.143682847 0 -2.8456544457 -0.9923079778 0.901785338 0 -1.5441424615 0.0431637076 -0.7119712492