Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF40 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4014,.8072,-.3028;-.4449,-.0238,-1.0871;.0698,2.1285,-.5158;.3104,.433,1.018;1.8246,.5976,-.7311;-2.0171,.0565,-.5935;2.4333,-.3035,-.4409;1.5131,-3.9734,-.8353;-3.3822,3.3222,-.7653;-2.9926,-.1987,3.0027;3.164,-1.2785,-.1026;3.4514,-1.2385,.8153;-2.8378,.3206,-.1043;-2.902,1.3547,-.1526;2.838,-2.2031,-.2922;-2.721,.0273,.8773;-2.8354,2.8195,-.1543;-1.9245,3.1193,-.264;2.3895,-3.7204,-.5364;3.0074,-4.3315,-.945;-2.4019,-.3888,2.2684;-1.5083,-.1555,2.5408;2.0981,1.0127,-1.5567; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141284/Gau-14103.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141284/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #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 basicity/ CONF40 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.422 1.3788 1.3757 1.501 1.6499 1.1255 0.9637 0.9912 1.2644 0.9599 0.9618 0.9614 0.9627 0.9986 1.0372 1.0312 1.4663 1.6009 1.4866 0.9651 0.9604 0.9629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 2 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.3694 109.3426 108.982 113.1471 108.5305 107.3775 111.9426 123.4408 116.9577 114.35 161.7267 113.3032 118.3211 108.4844 107.0989 107.4769 109.5649 119.8045 107.5703 110.693 123.5776 106.6943 119.1952 121.8311 107.8316 113.3316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 10 1 2 1 10 1 2 1 -1 -1 -1 -1 -2 -2 -2 -2 181.5607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.9772 183.3612 174.1513 182.4405 182.9512 181.4266 180.7699 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 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -66.1691 58.2338 175.3297 -76.5858 76.3144 164.3883 -42.7115 41.7515 -165.3483 4.1159 -73.7296 55.5163 131.4238 -99.3303 51.7522 -65.9045 -9.0273 131.9741 121.9768 -97.0217 101.2719 -24.5566 -144.5099 89.6617 174.6837 43.7802 60.2867 -70.6168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 663.4880531279 23 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= 298 RedAO= T EigKep= 1.89D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 41 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00067 0.00140 0.00156 0.00222 0.00247 0.00286 0.00317 0.00686 0.00956 0.01425 0.01506 0.01617 0.02053 0.02905 0.03097 0.03318 0.03546 0.03810 0.04046 0.04710 0.04939 0.05441 0.06429 0.07373 0.07891 0.10287 0.10765 0.11130 0.11363 0.12206 0.12789 0.13984 0.14652 0.15295 0.15695 0.16001 0.16069 0.16159 0.16495 0.16739 0.18050 0.19688 0.24912 0.29460 0.30691 0.36338 0.39101 0.43135 0.43937 0.44874 0.47923 0.48531 0.50117 0.54649 0.54735 0.54954 0.55036 0.55207 0.55370 0.55471 0.62676 0.93101 -9.58194347e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.67839 2.62879 2.61995 2.85742 3.30141 2.02994 1.82376 1.86173 2.57503 1.81992 1.82021 1.81968 1.81921 1.86917 1.95111 1.95048 2.81346 3.15308 2.82123 1.83176 1.82075 1.83198 1.91553 1.91683 1.90733 1.97633 1.87104 1.87491 2.01635 2.12393 2.02053 1.97558 2.65104 2.09837 2.16866 1.91044 1.86288 1.85171 1.90462 2.23360 1.90793 1.96158 2.23777 1.86733 2.16935 2.24584 1.91068 1.96916 3.19113 2.97035 3.16644 2.94538 3.18667 3.19942 3.09025 3.19073 -1.05361 1.12984 -3.10076 -1.08845 1.42988 3.11973 -0.64513 0.99031 -2.77454 -0.06173 -1.55495 1.08597 2.17478 -1.46749 1.04367 -0.98592 -1.30727 1.98947 1.38865 -1.59779 1.96836 -0.48613 -2.37276 1.45593 -3.06159 0.73087 1.27196 -1.21876 -0.00003 -0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00010 -0.00003 -0.00000 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00008 -0.00006 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00016 -0.00001 0.00004 0.00004 0.00024 -0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00007 -0.00005 -0.00000 0.00005 0.00002 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00045 0.00059 0.00045 0.00058 0.00045 0.00059 -0.00001 0.00001 0.00000 -0.00012 -0.00013 0.00000 0.00004 0.00016 0.00034 0.00019 0.00037 0.00013 0.00011 0.00011 0.00009 -0.00031 -0.00017 -0.00029 -0.00015 -0.00005 0.00000 0.00002 0.00003 -0.00003 0.00000 -0.00000 0.00000 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 0.00006 -0.00005 0.00008 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00004 -0.00007 0.00003 0.00003 -0.00003 0.00014 0.00001 -0.00003 0.00003 -0.00004 -0.00002 -0.00002 0.00007 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00005 -0.00006 -0.00008 -0.00002 0.00004 0.00004 0.00006 -0.00009 -0.00001 -0.00002 -0.00001 -0.00003 -0.00012 -0.00007 -0.00014 -0.00009 -0.00010 -0.00005 0.00014 -0.00013 -0.00011 -0.00022 -0.00021 -0.00002 0.00004 -0.00022 0.00017 -0.00014 0.00026 0.00017 -0.00002 0.00009 -0.00009 -0.00007 -0.00020 -0.00002 -0.00015 -0.00006 0.00002 0.00002 0.00002 -0.00012 -0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00011 0.00004 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00023 0.00002 0.00007 0.00001 0.00038 0.00000 -0.00002 0.00004 -0.00006 -0.00003 -0.00005 0.00008 0.00001 0.00002 -0.00002 0.00001 -0.00006 0.00003 -0.00000 -0.00003 -0.00011 -0.00008 0.00002 0.00005 0.00004 0.00004 -0.00011 0.00000 -0.00002 -0.00003 -0.00003 0.00033 0.00052 0.00031 0.00050 0.00035 0.00054 0.00013 -0.00012 -0.00011 -0.00034 -0.00034 -0.00001 0.00008 -0.00006 0.00051 0.00005 0.00063 0.00030 0.00010 0.00020 0.00000 -0.00038 -0.00037 -0.00030 -0.00029 2.67833 2.62881 2.61997 2.85743 3.30129 2.02991 1.82376 1.86173 2.57503 1.81992 1.82021 1.81967 1.81920 1.86917 1.95112 1.95047 2.81343 3.15297 2.82126 1.83176 1.82074 1.83198 1.91555 1.91684 1.90735 1.97631 1.87103 1.87489 2.01612 2.12395 2.02060 1.97559 2.65142 2.09837 2.16864 1.91047 1.86282 1.85168 1.90457 2.23368 1.90794 1.96160 2.23775 1.86735 2.16929 2.24587 1.91068 1.96914 3.19103 2.97026 3.16646 2.94544 3.18671 3.19946 3.09014 3.19073 -1.05363 1.12981 -3.10079 -1.08812 1.43040 3.12004 -0.64463 0.99066 -2.77401 -0.06160 -1.55506 1.08586 2.17445 -1.46782 1.04365 -0.98584 -1.30733 1.98998 1.38870 -1.59716 1.96865 -0.48604 -2.37256 1.45593 -3.06198 0.73050 1.27166 -1.21905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.001474 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.841175e-09 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 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4173 1.3911 1.3864 1.5121 1.747 1.0742 0.9651 0.9852 1.3626 0.9631 0.9632 0.9629 0.9627 0.9891 1.0325 1.0321 1.4888 1.6685 1.4929 0.9693 0.9635 0.9694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 2 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.752 109.8263 109.2819 113.2354 107.2029 107.4242 115.5284 121.692 115.7678 113.1922 151.8932 120.2276 124.2549 109.46 106.7352 106.095 109.1266 127.9761 109.3162 112.3901 128.2148 106.9904 124.2946 128.6769 109.4739 112.8246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 10 1 2 1 10 1 2 -1 -1 -1 -1 -2 -2 -2 182.8385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.1884 181.4236 168.7581 182.583 183.3132 177.0582 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 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 -60.3675 64.7353 -177.6605 -62.3638 81.9259 178.7472 -36.963 56.7406 -158.9696 -3.5369 -89.0918 62.2216 124.6059 -84.0807 59.7977 -56.4891 -74.9013 113.9881 79.5639 -91.5467 112.7785 -27.8535 -135.9493 83.4187 -175.4165 41.876 72.8779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0196921833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4014,.8072,-.3028;-.4449,-.0238,-1.0871;.0698,2.1285,-.5158;.3104,.433,1.018;1.8246,.5976,-.7311;-2.0171,.0565,-.5935;2.4333,-.3035,-.4409;1.5131,-3.9734,-.8353;-3.3822,3.3222,-.7653;-2.9926,-.1987,3.0026;3.164,-1.2785,-.1026;3.4514,-1.2385,.8153;-2.8378,.3206,-.1043;-2.902,1.3547,-.1526;2.838,-2.2031,-.2922;-2.721,.0273,.8773;-2.8354,2.8195,-.1543;-1.9245,3.1193,-.264;2.3895,-3.7204,-.5364;3.0075,-4.3315,-.945;-2.4019,-.3888,2.2684;-1.5083,-.1554,2.5407;2.0981,1.0127,-1.5567; 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0.000000 1.417341 0.000000 1.391094 2.297093 0.000000 1.386415 2.294331 2.319272 0.000000 1.512081 2.389695 2.337894 2.337526 0.000000 2.682387 1.747031 3.021567 3.066479 4.018106 0.000000 2.268684 2.822237 3.349519 2.732575 1.074200 4.505655 0.000000 5.520818 4.899853 6.820832 5.691210 5.076632 6.008181 4.208227 0.000000 4.536387 4.530614 3.523002 5.061315 5.782443 3.658532 6.726882 9.394071 0.000000 4.509678 4.577853 4.897706 3.534069 5.813175 3.733130 6.121935 7.679982 5.338427 0.000000 3.506753 3.813270 4.687510 3.685624 2.435591 5.435255 1.362645 3.351462 8.002862 6.799557 0.000000 4.038613 4.505779 5.213897 3.921155 3.029922 6.040765 2.025925 3.751085 8.574802 6.899255 0.962684 0.000000 3.328478 2.656887 3.429865 3.476078 4.774366 0.985183 5.320872 6.869856 3.236821 3.248886 6.274453 6.810557 0.000000 3.354046 2.967893 3.027695 3.650689 4.812571 1.619385 5.532834 7.589052 2.215669 3.659883 6.635439 7.183792 1.032485 0.000000 4.011199 3.976158 5.259480 4.233496 3.115750 5.523341 2.086259 2.387385 8.390380 7.077192 0.989122 1.593605 6.406463 6.880781 0.000000 3.351880 2.944287 3.618596 3.074860 4.818753 1.612366 5.286191 6.865122 3.789677 2.225501 6.163986 6.568710 1.032148 1.682174 6.344892 0.000000 3.680914 3.729497 2.781602 4.118846 5.008461 2.897590 5.917477 8.600565 0.963213 4.523064 7.169944 7.707222 2.511363 1.488817 7.566856 2.967175 0.000000 3.104759 3.422545 1.979906 3.692182 4.292889 3.076084 5.270375 8.310216 1.576406 4.823569 6.577721 7.112501 2.965698 2.062910 7.055239 3.355502 0.969328 0.000000 5.215092 4.764377 6.475598 5.490382 4.533917 6.094167 3.608997 0.963063 9.278383 7.881745 2.656721 3.120475 7.001235 7.617925 1.668537 7.024044 8.492098 8.099905 0.000000 6.001593 5.547673 7.201146 6.369899 5.197352 6.907051 4.278406 1.548583 10.013132 8.837932 3.284358 3.721995 7.836987 8.428062 2.350315 7.918074 9.262429 8.843008 0.963498 0.000000 3.643709 3.621037 4.129234 2.780753 4.974028 2.849082 5.291291 6.897058 4.882609 0.962931 6.012213 6.201758 2.512613 3.017045 6.267066 1.492930 4.003602 4.228831 7.066250 8.013092 0.000000 3.059576 3.349610 3.648312 1.969444 4.271017 3.060753 4.569523 6.571566 5.062551 1.577806 5.299562 5.423466 2.965243 3.342817 5.661715 2.071596 4.126297 4.127786 6.634104 7.580418 0.969441 0.000000 2.118155 2.824347 2.483043 3.187284 0.965093 4.439639 1.703482 5.505494 5.810853 6.597817 2.936910 3.615053 5.215045 5.132312 3.559221 5.413448 5.150197 4.359816 4.880045 5.412385 5.743897 5.092321 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0824,-.7443,.2384;.0268,.0452,-.9374;1.107,-1.6788,.1292;.2058,.0754,1.3498;-1.211,-1.5138,.3848;1.4713,.9583,-1.3002;-2.1541,-1.0144,.507;-4.4417,2.0235,-1.2952;4.3408,-1.3099,-1.2192;2.5413,2.6833,1.8328;-3.3824,-.4554,.6961;-3.6939,-.2595,1.5857;2.3829,1.2642,-1.0854;2.9702,.4184,-1.0099;-3.823,.1518,.0515;2.3221,1.7174,-.1601;3.6323,-.8842,-.7246;3.0059,-1.5575,-.418;-4.6165,1.1049,-1.0647;-5.4317,.8526,-1.5122;1.9825,2.2098,1.2078;1.3976,1.6058,1.6904;-1.2757,-2.3274,-.1303; 1.2226736 0.4135460 0.3775620 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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 -5.06049486e-01 8.26962550e-01 -2.81733656e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.005784538 0.000578562 -0.002156622 -0.003387139 -0.003661153 -0.002954628 -0.004685096 0.006940060 -0.001255110 -0.002125346 -0.003648393 0.008320355 0.001781125 0.000115958 -0.001474695 -0.000625882 -0.000443817 -0.000469990 -0.002420931 0.002460556 -0.000576214 -0.003881351 -0.001358255 -0.000682871 -0.002109126 0.002362537 -0.001106642 -0.002000491 -0.000391377 0.002740000 0.001258636 -0.002422991 0.000488533 0.001417609 -0.000060412 0.001881918 0.000643116 -0.000301554 0.000278166 -0.000076227 -0.002127658 0.000173670 0.000525499 0.000880899 0.000424055 -0.000598776 0.000698998 -0.002253761 -0.000520459 -0.001170784 0.000451753 0.004830042 0.001105903 -0.000409105 0.000549016 0.002190545 0.000979593 0.002751038 -0.003073175 -0.001317692 -0.000647855 -0.000428819 -0.001455436 0.004487362 0.000795820 0.000496346 -0.000949304 0.000958550 -0.000121625 0.008320355 0.002383545 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901571074306 -783.901572073151 -0.000000998845 -783.901572076424 -0.000000003273 -783.901572083917 -0.000000007493 -783.901572084228 -0.000000000310 -783.901572084255 -0.000000000027 -783.901572084 6 7.815311906952e+02 -3.174189636022e+03 9.450290648859e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT10588.500S Wed Jun 28 09:42:41 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 B F F F O H H H H H O H O H H H O H O H O H H 1.024493 -0.414861 -0.414945 -0.406084 -0.783602 0.366580 0.640079 0.311457 0.324103 0.320964 -0.683548 0.309801 -0.615756 0.494898 0.490135 0.524120 -0.582982 0.331944 -0.603142 0.315854 -0.584014 0.317874 0.316632 1.00000 -24.79289 -24.78919 -24.78763 -19.34050 -19.32574 -19.29458 -19.29299 -19.28870 -19.28135 -7.01482 -1.35048 -1.30613 -1.30468 -1.24655 -1.22203 -1.18363 -1.17982 -1.17905 -1.16514 -0.75230 -0.75125 -0.74419 -0.73603 -0.70827 -0.70676 -0.70660 -0.69121 -0.67920 -0.65427 -0.64428 -0.60230 -0.58988 -0.56586 -0.56445 -0.55724 -0.55302 -0.54237 -0.54174 -0.53357 -0.52624 -0.51422 -0.50976 -0.48934 -0.48738 -0.48674 -0.47289 -0.13594 -0.12078 -0.10703 -0.09682 -0.07724 -0.06754 -0.04553 -0.03342 -0.02776 -0.01841 -0.00541 -0.00047 0.00235 0.01102 0.01436 0.01970 0.02561 0.03914 0.04270 0.04403 0.05526 0.06080 0.06594 0.06832 0.07246 0.07948 0.08121 0.08224 0.09451 0.11030 0.11379 0.12011 0.12413 0.13465 0.13676 0.14180 0.14330 0.15806 0.15841 0.16380 0.17642 0.18147 0.19185 0.20398 0.21181 0.22310 0.22970 0.23893 0.25072 0.26081 0.27777 0.30329 0.33643 0.33836 0.35148 0.36043 0.36330 0.36807 0.38012 0.38216 0.38560 0.40474 0.40871 0.41645 0.42044 0.43666 0.44266 0.45436 0.46432 0.47760 0.48576 0.50307 0.53563 0.62214 0.75159 0.77721 0.78757 0.80480 0.80696 0.81685 0.82872 0.83847 0.84272 0.85969 0.86201 0.87803 0.88648 0.89323 0.90022 0.90350 0.91552 0.92443 0.95633 1.03528 1.06035 1.08650 1.11161 1.11492 1.12554 1.13121 1.14569 1.17829 1.18269 1.19321 1.20413 1.20785 1.22862 1.25293 1.25576 1.26585 1.27613 1.27856 1.29701 1.30006 1.30465 1.30935 1.32984 1.33943 1.36760 1.36964 1.38601 1.40528 1.42197 1.43980 1.45174 1.47611 1.48788 1.49167 1.54503 1.55550 1.56724 1.61236 1.66316 1.70482 1.71591 1.72958 1.74665 1.83295 1.84156 1.85866 1.86287 1.87261 1.89714 1.90712 1.93801 1.95553 2.00855 2.03263 2.10180 2.10724 2.11225 2.11448 2.15664 2.17156 2.21299 2.24029 2.24599 2.26405 2.31897 2.33658 2.34195 2.42116 2.47775 2.50501 2.51269 2.54461 2.58938 2.59361 2.69977 2.70260 2.92493 2.97020 2.97995 2.98456 2.98871 2.99031 2.99642 3.04364 3.04847 3.07390 3.09753 3.12164 3.13900 3.16257 3.18974 3.20068 3.31368 3.44299 3.54075 3.55286 3.56367 3.58462 3.61334 3.63028 3.64986 3.65349 3.66168 3.67354 3.68373 3.69537 3.70308 3.71610 3.72439 3.74741 3.75445 3.75862 3.77668 3.82148 3.84316 3.94925 4.10386 4.12519 4.25073 4.50415 4.53156 4.78846 4.79418 4.79792 4.81548 4.86027 4.95134 5.12896 5.13686 5.20922 5.21858 5.33977 5.47619 5.47941 5.48894 5.52225 5.54249 5.63568 5.75032 6.14855 6.15852 6.24760 6.26161 6.34200 6.35608 6.41965 6.46987 6.49571 14.39374 49.69946 49.70815 49.73473 49.73838 49.74500 49.78147 66.68430 66.69701 66.70380 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 B F F F O H H H H H O H O H H H O H O H O H H 1.025289 -0.405521 -0.426490 -0.396290 -0.748523 0.339907 0.644383 0.314933 0.339441 0.334904 -0.742409 0.315997 -0.515532 0.483408 0.501399 0.487592 -0.616373 0.335587 -0.624031 0.313704 -0.618059 0.326386 0.330297 1.00000 -8.50430822e-01 5.01539316e-01 -3.70221841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1616 1.2748 -0.9410 2.6801 14.8577 -39.4986 -47.0428 -5.5228 3.0386 6.0105 38.7523 -15.6041 -23.1482 -5.5228 3.0386 6.0105 -116.3845 4.4315 11.8144 3.6982 34.9108 -58.3001 -8.3251 17.7535 0.1602 44.5169 -741.5214 -474.3417 -297.0627 -335.2472 158.1012 -8.0855 42.9486 21.7688 30.9855 -269.3310 -222.2731 -106.3276 7.9252 75.7500 -5.0897 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9015721 5.356E-9 9.772E-6 6.7394775,5.2087939,-11.9482714,-22.6435147,-7.2099342,0.0231915 C01 [X(B1F3H13O6)] 0.2877539 -0.9871543 -0.2335863 -0.000044440 -0.000017796 -0.000022514 0.000020694 0.000012391 0.000001723 0.000002152 0.000000490 0.000000645 0.000005971 0.000000454 0.000009433 0.000014115 -0.000011661 0.000012705 0.000006609 0.000013753 0.000016968 0.000000292 0.000010594 -0.000014961 0.000005469 0.000006400 0.000000200 0.000003718 -0.000002220 0.000004596 0.000001001 -0.000001070 -0.000007166 -0.000001436 -0.000004304 0.000009684 -0.000001113 0.000001443 -0.000006666 -0.000012033 0.000005331 0.000003952 0.000001225 -0.000016606 -0.000002107 -0.000001415 0.000006265 0.000002089 -0.000001027 0.000001225 -0.000018102 0.000002980 0.000005651 -0.000006833 -0.000005660 -0.000001291 0.000001668 0.000000764 -0.000007835 -0.000005500 -0.000004162 0.000003737 0.000005882 0.000002654 0.000000424 0.000014299 -0.000001670 -0.000000568 -0.000000477 0.000005312 -0.000004809 0.000000480 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2905,.7862,-.0398;-.4779,-.1551,-.7694;-.086,2.0772,-.3957;.1728,.5371,1.319;1.7496,.6294,-.4042;-2.2049,-.0733,-.5186;2.2853,-.281,-.2092;1.9248,-4.4246,-.8494;-3.2983,3.3816,-1.0212;-2.8114,.0996,3.1608;3.0396,-1.3897,.0332;3.5007,-1.4882,.8725;-3.0021,.3,-.0762;-3.0131,1.3107,-.2869;2.8541,-2.2835,-.3478;-2.8557,.1673,.9368;-2.7791,2.7667,-.4921;-1.838,2.9801,-.5838;2.6064,-3.7753,-1.0528;3.2184,-4.1931,-1.6686;-2.3529,-.0446,2.3265;-1.4172,.1883,2.4274;2.0283,1.0676,-1.2177; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF40 gas EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2905,.7862,-.0398;-.4779,-.1551,-.7694;-.086,2.0772,-.3957;.1728,.5371,1.319;1.7496,.6294,-.4042;-2.2049,-.0733,-.5186;2.2853,-.281,-.2092;1.9248,-4.4246,-.8494;-3.2983,3.3816,-1.0212;-2.8114,.0996,3.1608;3.0396,-1.3897,.0331;3.5007,-1.4882,.8725;-3.0021,.3,-.0762;-3.0131,1.3107,-.2869;2.8541,-2.2835,-.3478;-2.8557,.1673,.9368;-2.7791,2.7667,-.4921;-1.838,2.9801,-.5838;2.6064,-3.7753,-1.0528;3.2184,-4.1931,-1.6686;-2.3529,-.0446,2.3265;-1.4172,.1883,2.4274;2.0283,1.0676,-1.2177; Optimization basicity/ CONF40 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/gas/CONF40/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 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4173 1.3911 1.3864 1.5121 1.747 1.0742 0.9651 0.9852 1.3626 0.9631 0.9632 0.9629 0.9627 0.9891 1.0325 1.0321 1.4888 1.6685 1.4929 0.9693 0.9635 0.9694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 7 2 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.752 109.8263 109.2819 113.2354 107.2029 107.4242 115.5284 121.692 115.7678 113.1922 151.8932 120.2276 124.2549 109.46 106.7352 106.095 109.1266 127.9761 109.3162 112.3901 128.2148 106.9904 124.2946 128.6769 109.4739 112.8246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 10 1 2 1 10 1 2 1 -1 -1 -1 -1 -2 -2 -2 -2 182.8385 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.1884 181.4236 168.7581 182.583 183.3132 177.0582 182.8154 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 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -60.3675 64.7353 -177.6605 -62.3638 81.9259 178.7472 -36.963 56.7406 -158.9696 -3.5369 -89.0918 62.2216 124.6059 -84.0807 59.7977 -56.4891 -74.9013 113.9881 79.5639 -91.5467 112.7785 -27.8535 -135.9493 83.4187 -175.4165 41.876 72.8779 -69.8297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00043 0.00062 0.00090 0.00114 0.00126 0.00131 0.00163 0.00259 0.00367 0.00460 0.00952 0.01154 0.01356 0.01583 0.01783 0.01989 0.02010 0.02226 0.02624 0.02861 0.03075 0.03177 0.03239 0.03496 0.03876 0.03977 0.04192 0.04428 0.04899 0.05097 0.06302 0.07507 0.08235 0.08745 0.09251 0.09689 0.09767 0.10361 0.10413 0.10758 0.13128 0.15896 0.17263 0.25737 0.28127 0.29535 0.30468 0.33130 0.36164 0.39936 0.40574 0.44175 0.45154 0.50968 0.51058 0.52939 0.53469 0.53768 0.53868 0.53898 0.53972 0.83382 Angle between quadratic step and forces= 76.65 degrees. 1 2 3 0.00104394 0.00000141 0.00000000 0.00000071 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.67839 2.62879 2.61995 2.85742 3.30141 2.02994 1.82376 1.86173 2.57503 1.81992 1.82021 1.81968 1.81921 1.86917 1.95111 1.95048 2.81346 3.15308 2.82123 1.83176 1.82075 1.83198 1.91553 1.91683 1.90733 1.97633 1.87104 1.87491 2.01635 2.12393 2.02053 1.97558 2.65104 2.09837 2.16866 1.91044 1.86288 1.85171 1.90462 2.23360 1.90793 1.96158 2.23777 1.86733 2.16935 2.24584 1.91068 1.96916 3.19113 2.97035 3.16644 2.94538 3.18667 3.19942 3.09025 3.19073 -1.05361 1.12984 -3.10076 -1.08845 1.42988 3.11973 -0.64513 0.99031 -2.77454 -0.06173 -1.55495 1.08597 2.17478 -1.46749 1.04367 -0.98592 -1.30727 1.98947 1.38865 -1.59779 1.96836 -0.48613 -2.37276 1.45593 -3.06159 0.73087 1.27196 -1.21876 -0.00003 -0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00002 -0.00002 0.00018 -0.00079 -0.00024 0.00000 0.00005 0.00033 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00010 -0.00011 0.00026 0.00006 0.00036 -0.00002 -0.00002 -0.00003 0.00005 0.00006 -0.00002 0.00000 -0.00008 -0.00003 -0.00079 0.00001 -0.00003 -0.00018 0.00127 0.00038 0.00026 0.00008 -0.00010 -0.00002 0.00002 0.00034 0.00002 0.00014 -0.00023 0.00000 0.00010 0.00013 0.00001 0.00006 -0.00014 -0.00024 -0.00019 -0.00009 0.00005 0.00004 -0.00006 0.00003 -0.00090 -0.00082 -0.00083 0.00091 0.00049 0.00090 0.00048 0.00095 0.00054 0.00157 -0.00150 0.00016 -0.00115 0.00051 -0.00106 -0.00103 -0.00170 -0.00069 -0.00007 0.00093 0.00131 0.00050 0.00119 0.00037 -0.00013 -0.00053 -0.00000 -0.00040 -0.00011 -0.00002 -0.00002 0.00018 -0.00079 -0.00024 0.00000 0.00005 0.00033 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00010 -0.00011 0.00026 0.00006 0.00036 -0.00002 -0.00002 -0.00003 0.00005 0.00006 -0.00002 0.00000 -0.00008 -0.00003 -0.00079 0.00001 -0.00003 -0.00018 0.00127 0.00038 0.00026 0.00008 -0.00010 -0.00002 0.00002 0.00034 0.00002 0.00014 -0.00023 0.00000 0.00010 0.00013 0.00001 0.00006 -0.00014 -0.00024 -0.00019 -0.00009 0.00005 0.00004 -0.00006 0.00003 -0.00090 -0.00082 -0.00083 0.00091 0.00049 0.00090 0.00048 0.00095 0.00054 0.00157 -0.00150 0.00016 -0.00115 0.00051 -0.00106 -0.00103 -0.00170 -0.00069 -0.00007 0.00093 0.00131 0.00050 0.00119 0.00037 -0.00013 -0.00053 -0.00000 -0.00040 2.67828 2.62876 2.61993 2.85760 3.30062 2.02970 1.82377 1.86178 2.57536 1.81991 1.82019 1.81966 1.81918 1.86913 1.95101 1.95036 2.81372 3.15314 2.82158 1.83174 1.82073 1.83195 1.91559 1.91689 1.90731 1.97634 1.87097 1.87488 2.01556 2.12394 2.02050 1.97539 2.65230 2.09875 2.16891 1.91052 1.86278 1.85169 1.90464 2.23394 1.90794 1.96171 2.23754 1.86734 2.16945 2.24596 1.91069 1.96922 3.19100 2.97011 3.16625 2.94530 3.18672 3.19946 3.09019 3.19076 -1.05451 1.12903 -3.10159 -1.08755 1.43037 3.12062 -0.64465 0.99126 -2.77401 -0.06016 -1.55644 1.08613 2.17363 -1.46697 1.04260 -0.98695 -1.30897 1.98877 1.38858 -1.59686 1.96967 -0.48564 -2.37157 1.45631 -3.06173 0.73035 1.27196 -1.21915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.002892 0.001044 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.360272e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 663.7476821726 23 23 23 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) -0.0198738163 0.000000 1.417341 0.000000 1.391094 2.297093 0.000000 1.386415 2.294331 2.319272 0.000000 1.512081 2.389695 2.337894 2.337526 0.000000 2.682387 1.747031 3.021567 3.066479 4.018106 0.000000 2.268684 2.822237 3.349519 2.732575 1.074200 4.505655 0.000000 5.520818 4.899853 6.820832 5.691210 5.076632 6.008181 4.208227 0.000000 4.536387 4.530614 3.523002 5.061315 5.782443 3.658532 6.726882 9.394071 0.000000 4.509678 4.577853 4.897706 3.534069 5.813175 3.733130 6.121935 7.679982 5.338427 0.000000 3.506753 3.813270 4.687510 3.685624 2.435591 5.435255 1.362645 3.351462 8.002862 6.799557 0.000000 4.038613 4.505779 5.213897 3.921155 3.029922 6.040765 2.025925 3.751085 8.574802 6.899255 0.962684 0.000000 3.328478 2.656887 3.429865 3.476078 4.774366 0.985183 5.320872 6.869856 3.236821 3.248886 6.274453 6.810557 0.000000 3.354046 2.967893 3.027695 3.650689 4.812571 1.619385 5.532834 7.589052 2.215669 3.659883 6.635439 7.183792 1.032485 0.000000 4.011199 3.976158 5.259480 4.233496 3.115750 5.523341 2.086259 2.387385 8.390380 7.077192 0.989122 1.593605 6.406463 6.880781 0.000000 3.351880 2.944287 3.618596 3.074860 4.818753 1.612366 5.286191 6.865122 3.789677 2.225501 6.163986 6.568710 1.032148 1.682174 6.344892 0.000000 3.680914 3.729497 2.781602 4.118846 5.008461 2.897590 5.917477 8.600565 0.963213 4.523064 7.169944 7.707222 2.511363 1.488817 7.566856 2.967175 0.000000 3.104759 3.422545 1.979906 3.692182 4.292889 3.076084 5.270375 8.310216 1.576406 4.823569 6.577721 7.112501 2.965698 2.062910 7.055239 3.355502 0.969328 0.000000 5.215092 4.764377 6.475598 5.490382 4.533917 6.094167 3.608997 0.963063 9.278383 7.881745 2.656721 3.120475 7.001235 7.617925 1.668537 7.024044 8.492098 8.099905 0.000000 6.001593 5.547673 7.201146 6.369899 5.197352 6.907051 4.278406 1.548583 10.013132 8.837932 3.284358 3.721995 7.836987 8.428062 2.350315 7.918074 9.262429 8.843008 0.963498 0.000000 3.643709 3.621037 4.129234 2.780753 4.974028 2.849082 5.291291 6.897058 4.882609 0.962931 6.012213 6.201758 2.512613 3.017045 6.267066 1.492930 4.003602 4.228831 7.066250 8.013092 0.000000 3.059576 3.349610 3.648312 1.969444 4.271017 3.060753 4.569523 6.571566 5.062551 1.577806 5.299562 5.423466 2.965243 3.342817 5.661715 2.071596 4.126297 4.127786 6.634104 7.580418 0.969441 0.000000 2.118155 2.824347 2.483043 3.187284 0.965093 4.439639 1.703482 5.505494 5.810853 6.597817 2.936910 3.615053 5.215045 5.132312 3.559221 5.413448 5.150197 4.359816 4.880045 5.412385 5.743897 5.092321 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0824,-.7443,.2384;.0268,.0452,-.9374;1.107,-1.6788,.1292;.2058,.0754,1.3498;-1.211,-1.5138,.3848;1.4713,.9583,-1.3002;-2.1541,-1.0144,.507;-4.4417,2.0235,-1.2952;4.3408,-1.3099,-1.2192;2.5413,2.6833,1.8328;-3.3824,-.4554,.6961;-3.6939,-.2595,1.5857;2.3829,1.2642,-1.0854;2.9702,.4184,-1.0099;-3.823,.1518,.0515;2.3221,1.7174,-.1601;3.6323,-.8842,-.7246;3.0059,-1.5575,-.418;-4.6165,1.1049,-1.0647;-5.4317,.8526,-1.5122;1.9825,2.2098,1.2078;1.3976,1.6058,1.6904;-1.2757,-2.3274,-.1303; 1.2226736 0.4135460 0.3775620 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= 298 RedAO= T EigKep= 1.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901572084246 -783.901572084 1 7.815311890299e+02 -3.174189604380e+03 9.450290349092e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.73D+01 9.81D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.89D+00 1.58D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.87D-02 1.26D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.33D-05 1.19D-03. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.69D-08 4.61D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 9.36D-11 1.00D-06. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.71D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 394 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.844 -2.459 61.842 -0.877 1.522 57.468 74.398 -2.089 73.293 -0.468 1.750 70.237 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2585.300S Wed Jun 28 09:48:06 2023 -24.79289 -24.78919 -24.78763 -19.34050 -19.32574 -19.29458 -19.29299 -19.28870 -19.28135 -7.01482 -1.35048 -1.30613 -1.30468 -1.24655 -1.22203 -1.18363 -1.17982 -1.17905 -1.16514 -0.75230 -0.75125 -0.74419 -0.73603 -0.70827 -0.70676 -0.70660 -0.69121 -0.67920 -0.65427 -0.64428 -0.60230 -0.58988 -0.56586 -0.56445 -0.55724 -0.55302 -0.54237 -0.54174 -0.53357 -0.52624 -0.51422 -0.50976 -0.48934 -0.48738 -0.48674 -0.47289 -0.13594 -0.12078 -0.10703 -0.09682 -0.07724 -0.06754 -0.04553 -0.03342 -0.02776 -0.01841 -0.00541 -0.00047 0.00235 0.01102 0.01436 0.01970 0.02561 0.03914 0.04270 0.04403 0.05526 0.06080 0.06594 0.06832 0.07246 0.07948 0.08121 0.08224 0.09451 0.11030 0.11379 0.12011 0.12413 0.13465 0.13676 0.14180 0.14330 0.15806 0.15841 0.16380 0.17642 0.18147 0.19185 0.20398 0.21181 0.22310 0.22970 0.23893 0.25072 0.26081 0.27777 0.30329 0.33643 0.33836 0.35148 0.36043 0.36330 0.36807 0.38012 0.38216 0.38560 0.40474 0.40871 0.41645 0.42044 0.43666 0.44266 0.45436 0.46432 0.47760 0.48576 0.50307 0.53563 0.62214 0.75159 0.77721 0.78757 0.80480 0.80696 0.81685 0.82872 0.83847 0.84272 0.85969 0.86201 0.87803 0.88648 0.89323 0.90022 0.90350 0.91552 0.92443 0.95633 1.03528 1.06035 1.08650 1.11161 1.11492 1.12554 1.13121 1.14569 1.17829 1.18269 1.19321 1.20413 1.20785 1.22862 1.25293 1.25576 1.26585 1.27613 1.27856 1.29701 1.30006 1.30465 1.30935 1.32984 1.33943 1.36760 1.36964 1.38601 1.40528 1.42197 1.43980 1.45174 1.47611 1.48788 1.49167 1.54503 1.55550 1.56724 1.61236 1.66316 1.70482 1.71591 1.72958 1.74665 1.83295 1.84156 1.85866 1.86287 1.87261 1.89714 1.90712 1.93801 1.95553 2.00855 2.03263 2.10180 2.10724 2.11225 2.11448 2.15664 2.17156 2.21299 2.24029 2.24599 2.26405 2.31897 2.33658 2.34195 2.42116 2.47775 2.50501 2.51269 2.54461 2.58938 2.59361 2.69977 2.70260 2.92493 2.97020 2.97995 2.98456 2.98871 2.99031 2.99642 3.04364 3.04847 3.07390 3.09753 3.12164 3.13900 3.16257 3.18974 3.20068 3.31368 3.44299 3.54075 3.55286 3.56367 3.58462 3.61334 3.63028 3.64986 3.65349 3.66168 3.67354 3.68373 3.69537 3.70308 3.71610 3.72439 3.74741 3.75445 3.75862 3.77668 3.82148 3.84316 3.94925 4.10386 4.12519 4.25073 4.50415 4.53156 4.78846 4.79418 4.79792 4.81548 4.86027 4.95134 5.12896 5.13686 5.20922 5.21858 5.33977 5.47619 5.47941 5.48894 5.52225 5.54249 5.63568 5.75032 6.14855 6.15852 6.24760 6.26161 6.34200 6.35608 6.41965 6.46987 6.49571 14.39374 49.69946 49.70815 49.73473 49.73838 49.74500 49.78147 66.68430 66.69701 66.70380 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 B F F F O H H H H H O H O H H H O H O H O H H 1.025288 -0.405521 -0.426490 -0.396289 -0.748523 0.339907 0.644383 0.314933 0.339441 0.334904 -0.742409 0.315997 -0.515532 0.483408 0.501399 0.487592 -0.616373 0.335587 -0.624031 0.313704 -0.618059 0.326386 0.330297 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.025288 -0.405521 -0.426490 -0.396289 0.226156 0.074987 0.795375 0.058656 0.004606 0.043230 1.00000 -8.50430514e-01 5.01539216e-01 -3.70221614e-01 6.88437674e+01 -2.45920665e+00 6.18419654e+01 -8.77385432e-01 1.52220192e+00 5.74684892e+01 -3.0803 -2.0955 -0.0008 -0.0007 0.0005 1.0686 10.5264 16.3732 30.6325 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.9015721 1.539E-9 9.768E-6 0.1722327 0.1922747 -783.7092974 -783.7083532 -783.7811255 6.7394794,5.2087926,-11.948272,-22.6435164,-7.2099357,0.023191 C01 [X(B1F3H13O6)] 0.2877538 -0.987154 -0.2335861 2.1879737 -0.2069961 -0.07504 -0.0131522 1.7853846 -0.0427275 -0.0689086 0.0084961 1.7726904 -0.9847035 -0.1115515 -0.0778981 -0.2318363 -0.6502671 -0.1621379 -0.1414905 -0.1680002 -0.5701876 -0.6990708 0.259946 -0.0327453 0.2675778 -0.9961625 0.1465948 -0.0491097 0.1458028 -0.4661672 -0.6146767 0.0153777 0.1354291 -0.0281083 -0.4474735 0.1115105 0.1749188 0.0952869 -1.0217345 -1.3095186 0.4248399 0.073577 0.4176682 -1.0241097 0.0803739 0.0325027 0.0764622 -0.4815916 0.7770644 -0.0592371 -0.0899863 -0.0812703 0.350508 0.0736146 -0.1318487 0.076235 0.3596987 0.7756093 -0.6787629 0.126371 -0.7911896 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2905,.7862,-.0398;-.4779,-.1551,-.7694;-.086,2.0772,-.3957;.1728,.5371,1.319;1.7496,.6294,-.4042;-2.2049,-.0733,-.5186;2.2853,-.281,-.2092;1.9248,-4.4246,-.8494;-3.2983,3.3816,-1.0212;-2.8114,.0996,3.1608;3.0396,-1.3897,.0332;3.5007,-1.4882,.8725;-3.0021,.3,-.0762;-3.0131,1.3107,-.2869;2.8541,-2.2835,-.3478;-2.8557,.1673,.9368;-2.7791,2.7667,-.4921;-1.838,2.9801,-.5838;2.6064,-3.7753,-1.0528;3.2184,-4.1931,-1.6686;-2.3529,-.0446,2.3265;-1.4172,.1883,2.4274;2.0283,1.0676,-1.2177; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2905,.7862,-.0398;-.4779,-.1551,-.7694;-.086,2.0772,-.3957;.1728,.5371,1.319;1.7496,.6294,-.4042;-2.2049,-.0733,-.5186;2.2853,-.281,-.2092;1.9248,-4.4246,-.8494;-3.2983,3.3816,-1.0212;-2.8114,.0996,3.1608;3.0396,-1.3897,.0331;3.5007,-1.4882,.8725;-3.0021,.3,-.0762;-3.0131,1.3107,-.2869;2.8541,-2.2835,-.3478;-2.8557,.1673,.9368;-2.7791,2.7667,-.4921;-1.838,2.9801,-.5838;2.6064,-3.7753,-1.0528;3.2184,-4.1931,-1.6686;-2.3529,-.0446,2.3265;-1.4172,.1883,2.4274;2.0283,1.0676,-1.2177; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF40 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 663.7476821726 23 23 23 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) -0.0198738163 0.000000 1.417341 0.000000 1.391094 2.297093 0.000000 1.386415 2.294331 2.319272 0.000000 1.512081 2.389695 2.337894 2.337526 0.000000 2.682387 1.747031 3.021567 3.066479 4.018106 0.000000 2.268684 2.822237 3.349519 2.732575 1.074200 4.505655 0.000000 5.520818 4.899853 6.820832 5.691210 5.076632 6.008181 4.208227 0.000000 4.536387 4.530614 3.523002 5.061315 5.782443 3.658532 6.726882 9.394071 0.000000 4.509678 4.577853 4.897706 3.534069 5.813175 3.733130 6.121935 7.679982 5.338427 0.000000 3.506753 3.813270 4.687510 3.685624 2.435591 5.435255 1.362645 3.351462 8.002862 6.799557 0.000000 4.038613 4.505779 5.213897 3.921155 3.029922 6.040765 2.025925 3.751085 8.574802 6.899255 0.962684 0.000000 3.328478 2.656887 3.429865 3.476078 4.774366 0.985183 5.320872 6.869856 3.236821 3.248886 6.274453 6.810557 0.000000 3.354046 2.967893 3.027695 3.650689 4.812571 1.619385 5.532834 7.589052 2.215669 3.659883 6.635439 7.183792 1.032485 0.000000 4.011199 3.976158 5.259480 4.233496 3.115750 5.523341 2.086259 2.387385 8.390380 7.077192 0.989122 1.593605 6.406463 6.880781 0.000000 3.351880 2.944287 3.618596 3.074860 4.818753 1.612366 5.286191 6.865122 3.789677 2.225501 6.163986 6.568710 1.032148 1.682174 6.344892 0.000000 3.680914 3.729497 2.781602 4.118846 5.008461 2.897590 5.917477 8.600565 0.963213 4.523064 7.169944 7.707222 2.511363 1.488817 7.566856 2.967175 0.000000 3.104759 3.422545 1.979906 3.692182 4.292889 3.076084 5.270375 8.310216 1.576406 4.823569 6.577721 7.112501 2.965698 2.062910 7.055239 3.355502 0.969328 0.000000 5.215092 4.764377 6.475598 5.490382 4.533917 6.094167 3.608997 0.963063 9.278383 7.881745 2.656721 3.120475 7.001235 7.617925 1.668537 7.024044 8.492098 8.099905 0.000000 6.001593 5.547673 7.201146 6.369899 5.197352 6.907051 4.278406 1.548583 10.013132 8.837932 3.284358 3.721995 7.836987 8.428062 2.350315 7.918074 9.262429 8.843008 0.963498 0.000000 3.643709 3.621037 4.129234 2.780753 4.974028 2.849082 5.291291 6.897058 4.882609 0.962931 6.012213 6.201758 2.512613 3.017045 6.267066 1.492930 4.003602 4.228831 7.066250 8.013092 0.000000 3.059576 3.349610 3.648312 1.969444 4.271017 3.060753 4.569523 6.571566 5.062551 1.577806 5.299562 5.423466 2.965243 3.342817 5.661715 2.071596 4.126297 4.127786 6.634104 7.580418 0.969441 0.000000 2.118155 2.824347 2.483043 3.187284 0.965093 4.439639 1.703482 5.505494 5.810853 6.597817 2.936910 3.615053 5.215045 5.132312 3.559221 5.413448 5.150197 4.359816 4.880045 5.412385 5.743897 5.092321 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0824,-.7443,.2384;.0268,.0452,-.9374;1.107,-1.6788,.1292;.2058,.0754,1.3498;-1.211,-1.5138,.3848;1.4713,.9583,-1.3002;-2.1541,-1.0144,.507;-4.4417,2.0235,-1.2952;4.3408,-1.3099,-1.2192;2.5413,2.6833,1.8328;-3.3824,-.4554,.6961;-3.6939,-.2595,1.5857;2.3829,1.2642,-1.0854;2.9702,.4184,-1.0099;-3.823,.1518,.0515;2.3221,1.7174,-.1601;3.6323,-.8842,-.7246;3.0059,-1.5575,-.418;-4.6165,1.1049,-1.0647;-5.4317,.8526,-1.5122;1.9825,2.2098,1.2078;1.3976,1.6058,1.6904;-1.2757,-2.3274,-.1303; 1.2226736 0.4135460 0.3775620 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= 298 RedAO= T EigKep= 1.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901572084261 -783.901572084 1 7.815311916763e+02 -3.174189606827e+03 9.450290347104e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT54.200S Wed Jun 28 09:48:13 2023 -24.79289 -24.78919 -24.78763 -19.34050 -19.32574 -19.29458 -19.29299 -19.28870 -19.28135 -7.01482 -1.35048 -1.30613 -1.30468 -1.24655 -1.22203 -1.18363 -1.17982 -1.17905 -1.16514 -0.75230 -0.75125 -0.74419 -0.73603 -0.70827 -0.70676 -0.70660 -0.69121 -0.67920 -0.65427 -0.64428 -0.60230 -0.58988 -0.56586 -0.56445 -0.55724 -0.55302 -0.54237 -0.54174 -0.53357 -0.52624 -0.51422 -0.50976 -0.48934 -0.48738 -0.48674 -0.47289 -0.13594 -0.12078 -0.10703 -0.09682 -0.07724 -0.06754 -0.04553 -0.03342 -0.02776 -0.01841 -0.00541 -0.00047 0.00235 0.01102 0.01436 0.01970 0.02561 0.03914 0.04270 0.04403 0.05526 0.06080 0.06594 0.06832 0.07246 0.07948 0.08121 0.08224 0.09451 0.11030 0.11379 0.12011 0.12413 0.13465 0.13676 0.14180 0.14330 0.15806 0.15841 0.16380 0.17642 0.18147 0.19185 0.20398 0.21181 0.22310 0.22970 0.23893 0.25072 0.26081 0.27777 0.30329 0.33643 0.33836 0.35148 0.36043 0.36330 0.36807 0.38012 0.38216 0.38560 0.40474 0.40871 0.41645 0.42044 0.43666 0.44266 0.45436 0.46432 0.47760 0.48576 0.50307 0.53563 0.62214 0.75159 0.77721 0.78757 0.80480 0.80696 0.81685 0.82872 0.83847 0.84272 0.85969 0.86201 0.87803 0.88648 0.89323 0.90022 0.90350 0.91552 0.92443 0.95633 1.03528 1.06035 1.08650 1.11161 1.11492 1.12554 1.13121 1.14569 1.17829 1.18269 1.19321 1.20413 1.20785 1.22862 1.25293 1.25576 1.26585 1.27613 1.27856 1.29701 1.30006 1.30465 1.30935 1.32984 1.33943 1.36760 1.36964 1.38601 1.40528 1.42197 1.43980 1.45174 1.47611 1.48788 1.49167 1.54503 1.55550 1.56724 1.61236 1.66316 1.70482 1.71591 1.72958 1.74665 1.83295 1.84156 1.85866 1.86287 1.87261 1.89714 1.90712 1.93801 1.95553 2.00855 2.03263 2.10180 2.10724 2.11225 2.11448 2.15664 2.17156 2.21299 2.24029 2.24599 2.26405 2.31897 2.33658 2.34195 2.42116 2.47775 2.50501 2.51269 2.54461 2.58938 2.59361 2.69977 2.70260 2.92493 2.97020 2.97995 2.98456 2.98871 2.99031 2.99642 3.04364 3.04847 3.07390 3.09753 3.12164 3.13900 3.16257 3.18974 3.20068 3.31368 3.44299 3.54075 3.55286 3.56367 3.58462 3.61334 3.63028 3.64986 3.65349 3.66168 3.67354 3.68373 3.69537 3.70308 3.71610 3.72439 3.74741 3.75445 3.75862 3.77668 3.82148 3.84316 3.94925 4.10386 4.12519 4.25073 4.50415 4.53156 4.78846 4.79418 4.79792 4.81548 4.86027 4.95134 5.12896 5.13686 5.20922 5.21858 5.33977 5.47619 5.47941 5.48894 5.52225 5.54249 5.63568 5.75032 6.14855 6.15852 6.24760 6.26161 6.34200 6.35608 6.41965 6.46987 6.49571 14.39374 49.69946 49.70815 49.73473 49.73838 49.74500 49.78147 66.68430 66.69701 66.70380 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 B F F F O H H H H H O H O H H H O H O H O H H 1.025289 -0.405521 -0.426490 -0.396290 -0.748523 0.339907 0.644383 0.314933 0.339441 0.334904 -0.742409 0.315997 -0.515532 0.483408 0.501399 0.487592 -0.616373 0.335587 -0.624031 0.313704 -0.618059 0.326386 0.330297 1.00000 -2.1616 1.2748 -0.9410 2.6801 14.8577 -39.4986 -47.0428 -5.5228 3.0386 6.0105 38.7523 -15.6041 -23.1482 -5.5228 3.0386 6.0105 -116.3845 4.4315 11.8144 3.6982 34.9108 -58.3001 -8.3251 17.7535 0.1602 44.5169 -741.5214 -474.3417 -297.0627 -335.2472 158.1012 -8.0855 42.9486 21.7688 30.9855 -269.3310 -222.2731 -106.3276 7.9252 75.7500 -5.0897 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 28-Jun-2023 0 Wavefunction basicity/ CONF40 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9015721 RMSD=1.592e-09 Dipole=0.2877539,-0.9871545,-0.2335865 Quadrupole=6.7394788,5.2087927,-11.9482716,-22.6435152,-7.2099354,0.0231913 PG=C01 [X(B1F3H13O6)] 0 0.290464496 0.7862142464 -0.0398056364 0 -0.4779440099 -0.1551103106 -0.769403421 0 -0.0860454843 2.0772372149 -0.3956726966 0 0.1728416889 0.5371009768 1.3189639284 0 1.749570356 0.6294149744 -0.4042405051 0 -2.2049488086 -0.0733427985 -0.5186333942 0 2.2852684573 -0.2810205469 -0.2092028907 0 1.9248445144 -4.4246269062 -0.8493554106 0 -3.2983333215 3.3816170578 -1.0212456136 0 -2.811396976 0.099575696 3.1608477534 0 3.0395521027 -1.3896786068 0.0331500757 0 3.500660784 -1.4881665265 0.8724584667 0 -3.0021114437 0.3000230822 -0.0762358467 0 -3.0130861007 1.3107219628 -0.2869329874 0 2.8540521187 -2.2834584008 -0.347781388 0 -2.8556884053 0.1673213025 0.9368191873 0 -2.7791315709 2.7666636766 -0.492056348 0 -1.8380483368 2.9800871707 -0.5837569021 0 2.6063860233 -3.7753159153 -1.0527911375 0 3.218403035 -4.1930683628 -1.668620945 0 -2.3528628573 -0.0445793347 2.3264607195 0 -1.4172303815 0.1882589524 2.427426796 0 2.0282533079 1.0675551251 -1.2177356428 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2905,.7862,-.0398;-.4779,-.1551,-.7694;-.086,2.0772,-.3957;.1728,.5371,1.319;1.7496,.6294,-.4042;-2.2049,-.0733,-.5186;2.2853,-.281,-.2092;1.9248,-4.4246,-.8494;-3.2983,3.3816,-1.0212;-2.8114,.0996,3.1608;3.0396,-1.3897,.0331;3.5007,-1.4882,.8725;-3.0021,.3,-.0762;-3.0131,1.3107,-.2869;2.8541,-2.2835,-.3478;-2.8557,.1673,.9368;-2.7791,2.7667,-.4921;-1.838,2.9801,-.5838;2.6064,-3.7753,-1.0528;3.2184,-4.1931,-1.6686;-2.3529,-.0446,2.3265;-1.4172,.1883,2.4274;2.0283,1.0676,-1.2177; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF40 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 663.7476821726 23 23 23 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) -0.0198738163 0.000000 1.417341 0.000000 1.391094 2.297093 0.000000 1.386415 2.294331 2.319272 0.000000 1.512081 2.389695 2.337894 2.337526 0.000000 2.682387 1.747031 3.021567 3.066479 4.018106 0.000000 2.268684 2.822237 3.349519 2.732575 1.074200 4.505655 0.000000 5.520818 4.899853 6.820832 5.691210 5.076632 6.008181 4.208227 0.000000 4.536387 4.530614 3.523002 5.061315 5.782443 3.658532 6.726882 9.394071 0.000000 4.509678 4.577853 4.897706 3.534069 5.813175 3.733130 6.121935 7.679982 5.338427 0.000000 3.506753 3.813270 4.687510 3.685624 2.435591 5.435255 1.362645 3.351462 8.002862 6.799557 0.000000 4.038613 4.505779 5.213897 3.921155 3.029922 6.040765 2.025925 3.751085 8.574802 6.899255 0.962684 0.000000 3.328478 2.656887 3.429865 3.476078 4.774366 0.985183 5.320872 6.869856 3.236821 3.248886 6.274453 6.810557 0.000000 3.354046 2.967893 3.027695 3.650689 4.812571 1.619385 5.532834 7.589052 2.215669 3.659883 6.635439 7.183792 1.032485 0.000000 4.011199 3.976158 5.259480 4.233496 3.115750 5.523341 2.086259 2.387385 8.390380 7.077192 0.989122 1.593605 6.406463 6.880781 0.000000 3.351880 2.944287 3.618596 3.074860 4.818753 1.612366 5.286191 6.865122 3.789677 2.225501 6.163986 6.568710 1.032148 1.682174 6.344892 0.000000 3.680914 3.729497 2.781602 4.118846 5.008461 2.897590 5.917477 8.600565 0.963213 4.523064 7.169944 7.707222 2.511363 1.488817 7.566856 2.967175 0.000000 3.104759 3.422545 1.979906 3.692182 4.292889 3.076084 5.270375 8.310216 1.576406 4.823569 6.577721 7.112501 2.965698 2.062910 7.055239 3.355502 0.969328 0.000000 5.215092 4.764377 6.475598 5.490382 4.533917 6.094167 3.608997 0.963063 9.278383 7.881745 2.656721 3.120475 7.001235 7.617925 1.668537 7.024044 8.492098 8.099905 0.000000 6.001593 5.547673 7.201146 6.369899 5.197352 6.907051 4.278406 1.548583 10.013132 8.837932 3.284358 3.721995 7.836987 8.428062 2.350315 7.918074 9.262429 8.843008 0.963498 0.000000 3.643709 3.621037 4.129234 2.780753 4.974028 2.849082 5.291291 6.897058 4.882609 0.962931 6.012213 6.201758 2.512613 3.017045 6.267066 1.492930 4.003602 4.228831 7.066250 8.013092 0.000000 3.059576 3.349610 3.648312 1.969444 4.271017 3.060753 4.569523 6.571566 5.062551 1.577806 5.299562 5.423466 2.965243 3.342817 5.661715 2.071596 4.126297 4.127786 6.634104 7.580418 0.969441 0.000000 2.118155 2.824347 2.483043 3.187284 0.965093 4.439639 1.703482 5.505494 5.810853 6.597817 2.936910 3.615053 5.215045 5.132312 3.559221 5.413448 5.150197 4.359816 4.880045 5.412385 5.743897 5.092321 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0824,-.7443,.2384;.0268,.0452,-.9374;1.107,-1.6788,.1292;.2058,.0754,1.3498;-1.211,-1.5138,.3848;1.4713,.9583,-1.3002;-2.1541,-1.0144,.507;-4.4417,2.0235,-1.2952;4.3408,-1.3099,-1.2192;2.5413,2.6833,1.8328;-3.3824,-.4554,.6961;-3.6939,-.2595,1.5857;2.3829,1.2642,-1.0854;2.9702,.4184,-1.0099;-3.823,.1518,.0515;2.3221,1.7174,-.1601;3.6323,-.8842,-.7246;3.0059,-1.5575,-.418;-4.6165,1.1049,-1.0647;-5.4317,.8526,-1.5122;1.9825,2.2098,1.2078;1.3976,1.6058,1.6904;-1.2757,-2.3274,-.1303; 1.2226736 0.4135460 0.3775620 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= 298 RedAO= T EigKep= 1.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.901572084261 -783.901572084 1 7.815311916763e+02 -3.174189606827e+03 9.450290347104e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT944.600S Wed Jun 28 09:50:28 2023 -24.79289 -24.78919 -24.78763 -19.34050 -19.32574 -19.29458 -19.29299 -19.28870 -19.28135 -7.01482 -1.35048 -1.30613 -1.30468 -1.24655 -1.22203 -1.18363 -1.17982 -1.17905 -1.16514 -0.75230 -0.75125 -0.74419 -0.73603 -0.70827 -0.70676 -0.70660 -0.69121 -0.67920 -0.65427 -0.64428 -0.60230 -0.58988 -0.56586 -0.56445 -0.55724 -0.55302 -0.54237 -0.54174 -0.53357 -0.52624 -0.51422 -0.50976 -0.48934 -0.48738 -0.48674 -0.47289 -0.13594 -0.12078 -0.10703 -0.09682 -0.07724 -0.06754 -0.04553 -0.03342 -0.02776 -0.01841 -0.00541 -0.00047 0.00235 0.01102 0.01436 0.01970 0.02561 0.03914 0.04270 0.04403 0.05526 0.06080 0.06594 0.06832 0.07246 0.07948 0.08121 0.08224 0.09451 0.11030 0.11379 0.12011 0.12413 0.13465 0.13676 0.14180 0.14330 0.15806 0.15841 0.16380 0.17642 0.18147 0.19185 0.20398 0.21181 0.22310 0.22970 0.23893 0.25072 0.26081 0.27777 0.30329 0.33643 0.33836 0.35148 0.36043 0.36330 0.36807 0.38012 0.38216 0.38560 0.40474 0.40871 0.41645 0.42044 0.43666 0.44266 0.45436 0.46432 0.47760 0.48576 0.50307 0.53563 0.62214 0.75159 0.77721 0.78757 0.80480 0.80696 0.81685 0.82872 0.83847 0.84272 0.85969 0.86201 0.87803 0.88648 0.89323 0.90022 0.90350 0.91552 0.92443 0.95633 1.03528 1.06035 1.08650 1.11161 1.11492 1.12554 1.13121 1.14569 1.17829 1.18269 1.19321 1.20413 1.20785 1.22862 1.25293 1.25576 1.26585 1.27613 1.27856 1.29701 1.30006 1.30465 1.30935 1.32984 1.33943 1.36760 1.36964 1.38601 1.40528 1.42197 1.43980 1.45174 1.47611 1.48788 1.49167 1.54503 1.55550 1.56724 1.61236 1.66316 1.70482 1.71591 1.72958 1.74665 1.83295 1.84156 1.85866 1.86287 1.87261 1.89714 1.90712 1.93801 1.95553 2.00855 2.03263 2.10180 2.10724 2.11225 2.11448 2.15664 2.17156 2.21299 2.24029 2.24599 2.26405 2.31897 2.33658 2.34195 2.42116 2.47775 2.50501 2.51269 2.54461 2.58938 2.59361 2.69977 2.70260 2.92493 2.97020 2.97995 2.98456 2.98871 2.99031 2.99642 3.04364 3.04847 3.07390 3.09753 3.12164 3.13900 3.16257 3.18974 3.20068 3.31368 3.44299 3.54075 3.55286 3.56367 3.58462 3.61334 3.63028 3.64986 3.65349 3.66168 3.67354 3.68373 3.69537 3.70308 3.71610 3.72439 3.74741 3.75445 3.75862 3.77668 3.82148 3.84316 3.94925 4.10386 4.12519 4.25073 4.50415 4.53156 4.78846 4.79418 4.79792 4.81548 4.86027 4.95134 5.12896 5.13686 5.20922 5.21858 5.33977 5.47619 5.47941 5.48894 5.52225 5.54249 5.63568 5.75032 6.14855 6.15852 6.24760 6.26161 6.34200 6.35608 6.41965 6.46987 6.49571 14.39374 49.69946 49.70815 49.73473 49.73838 49.74500 49.78147 66.68430 66.69701 66.70380 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 B F F F O H H H H H O H O H H H O H O H O H H 1.025289 -0.405521 -0.426490 -0.396290 -0.748523 0.339907 0.644383 0.314933 0.339441 0.334904 -0.742409 0.315997 -0.515532 0.483408 0.501399 0.487592 -0.616373 0.335587 -0.624031 0.313704 -0.618059 0.326386 0.330297 1.00000 -2.1616 1.2748 -0.9410 2.6801 14.8577 -39.4986 -47.0428 -5.5228 3.0386 6.0105 38.7523 -15.6041 -23.1482 -5.5228 3.0386 6.0105 -116.3845 4.4315 11.8144 3.6982 34.9108 -58.3001 -8.3251 17.7535 0.1602 44.5169 -741.5214 -474.3417 -297.0627 -335.2472 158.1012 -8.0855 42.9486 21.7688 30.9855 -269.3310 -222.2731 -106.3276 7.9252 75.7500 -5.0897 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 28-Jun-2023 0 Wavefunction basicity/ CONF40 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9015721 RMSD=1.592e-09 Dipole=0.2877539,-0.9871545,-0.2335865 Quadrupole=6.7394788,5.2087927,-11.9482716,-22.6435152,-7.2099354,0.0231913 PG=C01 [X(B1F3H13O6)] 0 0.290464496 0.7862142464 -0.0398056364 0 -0.4779440099 -0.1551103106 -0.769403421 0 -0.0860454843 2.0772372149 -0.3956726966 0 0.1728416889 0.5371009768 1.3189639284 0 1.749570356 0.6294149744 -0.4042405051 0 -2.2049488086 -0.0733427985 -0.5186333942 0 2.2852684573 -0.2810205469 -0.2092028907 0 1.9248445144 -4.4246269062 -0.8493554106 0 -3.2983333215 3.3816170578 -1.0212456136 0 -2.811396976 0.099575696 3.1608477534 0 3.0395521027 -1.3896786068 0.0331500757 0 3.500660784 -1.4881665265 0.8724584667 0 -3.0021114437 0.3000230822 -0.0762358467 0 -3.0130861007 1.3107219628 -0.2869329874 0 2.8540521187 -2.2834584008 -0.347781388 0 -2.8556884053 0.1673213025 0.9368191873 0 -2.7791315709 2.7666636766 -0.492056348 0 -1.8380483368 2.9800871707 -0.5837569021 0 2.6063860233 -3.7753159153 -1.0527911375 0 3.218403035 -4.1930683628 -1.668620945 0 -2.3528628573 -0.0445793347 2.3264607195 0 -1.4172303815 0.1882589524 2.427426796 0 2.0282533079 1.0675551251 -1.2177356428 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2905,.7862,-.0398;-.4779,-.1551,-.7694;-.086,2.0772,-.3957;.1728,.5371,1.319;1.7496,.6294,-.4042;-2.2049,-.0733,-.5186;2.2853,-.281,-.2092;1.9248,-4.4246,-.8494;-3.2983,3.3816,-1.0212;-2.8114,.0996,3.1608;3.0396,-1.3897,.0331;3.5007,-1.4882,.8725;-3.0021,.3,-.0762;-3.0131,1.3107,-.2869;2.8541,-2.2835,-.3478;-2.8557,.1673,.9368;-2.7791,2.7667,-.4921;-1.838,2.9801,-.5838;2.6064,-3.7753,-1.0528;3.2184,-4.1931,-1.6686;-2.3529,-.0446,2.3265;-1.4172,.1883,2.4274;2.0283,1.0676,-1.2177; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF40 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 663.7476821726 23 23 23 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) -0.0198738163 0.000000 1.417341 0.000000 1.391094 2.297093 0.000000 1.386415 2.294331 2.319272 0.000000 1.512081 2.389695 2.337894 2.337526 0.000000 2.682387 1.747031 3.021567 3.066479 4.018106 0.000000 2.268684 2.822237 3.349519 2.732575 1.074200 4.505655 0.000000 5.520818 4.899853 6.820832 5.691210 5.076632 6.008181 4.208227 0.000000 4.536387 4.530614 3.523002 5.061315 5.782443 3.658532 6.726882 9.394071 0.000000 4.509678 4.577853 4.897706 3.534069 5.813175 3.733130 6.121935 7.679982 5.338427 0.000000 3.506753 3.813270 4.687510 3.685624 2.435591 5.435255 1.362645 3.351462 8.002862 6.799557 0.000000 4.038613 4.505779 5.213897 3.921155 3.029922 6.040765 2.025925 3.751085 8.574802 6.899255 0.962684 0.000000 3.328478 2.656887 3.429865 3.476078 4.774366 0.985183 5.320872 6.869856 3.236821 3.248886 6.274453 6.810557 0.000000 3.354046 2.967893 3.027695 3.650689 4.812571 1.619385 5.532834 7.589052 2.215669 3.659883 6.635439 7.183792 1.032485 0.000000 4.011199 3.976158 5.259480 4.233496 3.115750 5.523341 2.086259 2.387385 8.390380 7.077192 0.989122 1.593605 6.406463 6.880781 0.000000 3.351880 2.944287 3.618596 3.074860 4.818753 1.612366 5.286191 6.865122 3.789677 2.225501 6.163986 6.568710 1.032148 1.682174 6.344892 0.000000 3.680914 3.729497 2.781602 4.118846 5.008461 2.897590 5.917477 8.600565 0.963213 4.523064 7.169944 7.707222 2.511363 1.488817 7.566856 2.967175 0.000000 3.104759 3.422545 1.979906 3.692182 4.292889 3.076084 5.270375 8.310216 1.576406 4.823569 6.577721 7.112501 2.965698 2.062910 7.055239 3.355502 0.969328 0.000000 5.215092 4.764377 6.475598 5.490382 4.533917 6.094167 3.608997 0.963063 9.278383 7.881745 2.656721 3.120475 7.001235 7.617925 1.668537 7.024044 8.492098 8.099905 0.000000 6.001593 5.547673 7.201146 6.369899 5.197352 6.907051 4.278406 1.548583 10.013132 8.837932 3.284358 3.721995 7.836987 8.428062 2.350315 7.918074 9.262429 8.843008 0.963498 0.000000 3.643709 3.621037 4.129234 2.780753 4.974028 2.849082 5.291291 6.897058 4.882609 0.962931 6.012213 6.201758 2.512613 3.017045 6.267066 1.492930 4.003602 4.228831 7.066250 8.013092 0.000000 3.059576 3.349610 3.648312 1.969444 4.271017 3.060753 4.569523 6.571566 5.062551 1.577806 5.299562 5.423466 2.965243 3.342817 5.661715 2.071596 4.126297 4.127786 6.634104 7.580418 0.969441 0.000000 2.118155 2.824347 2.483043 3.187284 0.965093 4.439639 1.703482 5.505494 5.810853 6.597817 2.936910 3.615053 5.215045 5.132312 3.559221 5.413448 5.150197 4.359816 4.880045 5.412385 5.743897 5.092321 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0824,-.7443,.2384;.0268,.0452,-.9374;1.107,-1.6788,.1292;.2058,.0754,1.3498;-1.211,-1.5138,.3848;1.4713,.9583,-1.3002;-2.1541,-1.0144,.507;-4.4417,2.0235,-1.2952;4.3408,-1.3099,-1.2192;2.5413,2.6833,1.8328;-3.3824,-.4554,.6961;-3.6939,-.2595,1.5857;2.3829,1.2642,-1.0854;2.9702,.4184,-1.0099;-3.823,.1518,.0515;2.3221,1.7174,-.1601;3.6323,-.8842,-.7246;3.0059,-1.5575,-.418;-4.6165,1.1049,-1.0647;-5.4317,.8526,-1.5122;1.9825,2.2098,1.2078;1.3976,1.6058,1.6904;-1.2757,-2.3274,-.1303; 1.2226736 0.4135460 0.3775620 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= 507 RedAO= T EigKep= 5.05D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 552 552 552 552 552 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907129173502 -783.943399569086 -0.036270395584 -783.943574047597 -0.000174478511 -783.943803078724 -0.000229031128 -783.943814573336 -0.000011494611 -783.943815502511 -0.000000929175 -783.943815550739 -0.000000048228 -783.943815558407 -0.000000007668 -783.943815558490 -0.000000000083 -783.943815558 9 7.814090451574e+02 -3.174320655261e+03 9.452399861890e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT854.600S Wed Jun 28 09:52:15 2023 -24.79045 -24.78645 -24.78528 -19.33933 -19.32405 -19.29342 -19.29215 -19.28873 -19.28085 -7.00370 -1.34581 -1.30206 -1.30102 -1.24430 -1.21992 -1.18162 -1.17885 -1.17710 -1.16385 -0.74951 -0.74856 -0.74211 -0.73350 -0.70630 -0.70557 -0.70452 -0.68970 -0.67563 -0.65076 -0.64067 -0.60133 -0.58883 -0.56407 -0.56277 -0.55591 -0.55175 -0.54217 -0.54084 -0.53248 -0.52519 -0.51315 -0.50933 -0.48915 -0.48827 -0.48689 -0.47355 -0.13620 -0.12066 -0.10703 -0.09726 -0.07833 -0.06822 -0.04670 -0.03425 -0.02887 -0.01968 -0.00748 -0.00282 -0.00060 0.01012 0.01288 0.01822 0.02425 0.03465 0.03962 0.04056 0.05152 0.05513 0.06157 0.06309 0.06935 0.07392 0.07863 0.07996 0.08980 0.10168 0.10587 0.11547 0.11908 0.12826 0.12870 0.13524 0.13700 0.15159 0.15336 0.15938 0.17036 0.17319 0.18636 0.19436 0.20335 0.21037 0.21840 0.22923 0.23199 0.24584 0.25522 0.27390 0.29241 0.29757 0.31335 0.32903 0.33534 0.34538 0.35473 0.35572 0.36294 0.36389 0.36912 0.38034 0.38468 0.39550 0.39862 0.41009 0.41958 0.42489 0.43796 0.45060 0.45242 0.46312 0.48502 0.49160 0.49407 0.50596 0.51959 0.53095 0.54395 0.54995 0.55662 0.57021 0.58326 0.60259 0.60982 0.61652 0.62668 0.63591 0.65790 0.66689 0.67251 0.68475 0.70470 0.71040 0.72312 0.73233 0.74507 0.74754 0.77196 0.78445 0.80059 0.81076 0.81655 0.83279 0.84129 0.84846 0.85894 0.86792 0.87305 0.88867 0.89583 0.91131 0.91510 0.92341 0.93263 0.95018 0.95411 0.97055 0.97428 0.98249 0.99224 0.99872 1.00141 1.01351 1.01712 1.03113 1.03848 1.04390 1.05744 1.06282 1.06632 1.07669 1.08316 1.10258 1.11194 1.12736 1.13874 1.14985 1.15245 1.15582 1.16931 1.18323 1.18447 1.19188 1.20939 1.21913 1.22981 1.23466 1.23864 1.25060 1.25678 1.26569 1.27610 1.29504 1.30864 1.32516 1.33505 1.34273 1.34819 1.35876 1.37062 1.38301 1.39577 1.40108 1.41874 1.42203 1.43021 1.46568 1.47500 1.48017 1.48821 1.50476 1.51479 1.52112 1.53492 1.55096 1.57521 1.58869 1.60420 1.61644 1.62526 1.65094 1.65974 1.70495 1.73184 1.75562 1.78457 1.82083 1.86236 1.87628 1.89376 1.93109 1.95590 2.03379 2.04596 2.09168 2.10869 2.11704 2.13467 2.15802 2.18475 2.20884 2.35340 2.44025 2.45458 2.48150 2.54311 2.55603 2.57945 2.59224 2.61674 2.62167 2.62409 2.65626 2.66887 2.69094 2.72830 2.74578 2.79692 2.81502 2.83581 2.88197 2.90688 2.96546 2.98342 2.99709 3.01290 3.03008 3.04161 3.09739 3.11164 3.11769 3.12546 3.14365 3.16256 3.17566 3.18229 3.19553 3.20095 3.22862 3.23643 3.24582 3.25399 3.28000 3.28336 3.29410 3.30381 3.32270 3.34946 3.36351 3.38028 3.38874 3.40612 3.46174 3.55225 3.62131 3.62843 3.64356 3.67283 3.68221 3.80005 3.80336 3.81395 3.82453 3.84904 3.86968 3.89859 3.90879 3.92123 3.93562 3.96284 3.98809 4.02836 4.07512 4.10308 4.11637 4.15106 4.15607 4.16793 4.20787 4.20983 4.42140 4.42478 4.45251 4.46328 4.49120 4.49918 4.50231 4.52690 4.53834 4.56771 4.59160 4.59632 4.60468 4.62089 4.63189 4.64005 4.65013 4.66607 4.69946 4.74468 4.74629 4.76922 4.77734 4.81668 4.83246 4.84955 4.85875 4.86336 4.87105 4.90560 4.91609 4.92929 4.94383 4.97401 4.99230 4.99525 5.02795 5.04211 5.06306 5.06890 5.07389 5.08185 5.08794 5.09108 5.11553 5.12009 5.13206 5.13872 5.17000 5.20361 5.21225 5.22994 5.24873 5.27624 5.29564 5.30186 5.30955 5.32144 5.32963 5.36125 5.36756 5.38623 5.39608 5.43275 5.43614 5.44699 5.45200 5.48253 5.48936 5.54659 5.57841 5.59655 5.64024 5.65887 5.66368 5.67439 5.72534 5.73880 5.80791 6.02673 6.25295 6.27183 6.32137 6.40045 6.40714 6.45434 6.50462 6.51089 6.51627 6.51953 6.53385 6.53517 6.54874 6.57552 6.61082 6.62978 6.65826 6.67351 6.74407 6.75923 6.77300 6.79299 6.81721 6.85896 6.86911 6.87222 6.87970 6.88505 6.90222 6.92073 6.93927 6.99107 7.01921 7.05394 7.09269 7.21548 7.22712 7.28003 7.32292 7.33999 7.56028 7.88589 7.91649 14.18343 14.19674 14.20047 14.20347 14.21591 14.22202 14.22333 14.23778 14.24448 14.24819 14.26620 14.27626 14.29976 14.31363 14.32210 14.34638 14.35403 14.48872 14.52931 14.53880 14.54845 14.55313 14.61535 14.67703 14.78257 14.82626 14.89341 14.90911 14.91100 14.94620 15.88283 19.19814 19.20788 19.21707 19.22964 19.24590 19.25100 19.26917 19.27194 19.35459 19.37331 19.40631 19.42536 19.47660 19.48221 19.50131 49.80905 49.83053 49.86326 49.87522 49.89576 49.97000 66.84931 66.92949 66.95177 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 B F F F O H H H H H O H O H H H O H O H O H H 1.223917 -0.441121 -0.396738 -0.394195 -0.913230 0.335069 0.658677 0.254375 0.278969 0.271625 -0.648618 0.241621 -0.590768 0.552935 0.468444 0.545065 -0.586031 0.343048 -0.497069 0.253178 -0.571357 0.329454 0.282750 1.00000 -2.1073 1.3113 -0.9491 2.6573 14.6364 -39.1604 -46.9049 -4.7998 2.7811 5.6762 38.4460 -15.3508 -23.0953 -4.7998 2.7811 5.6762 -111.7421 5.2552 11.4290 4.3860 33.9476 -57.3727 -8.0320 17.3736 0.2760 43.0605 -753.3000 -470.6811 -297.3815 -320.3166 151.1945 -3.9249 41.9085 19.4580 29.5167 -272.1157 -225.1255 -106.7714 7.8436 73.6411 -3.6361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 28-Jun-2023 0 Single Point basicity/ CONF40 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9438156 RMSD=6.945e-09 Dipole=0.2625629,-0.9860298,-0.2275551 Quadrupole=7.2720458,4.7885161,-12.060562,-22.2040398,-7.2262822,0.0673264 PG=C01[X(B1F3H13O6)] 0 0.290464496 0.7862142464 -0.0398056364 0 -0.4779440099 -0.1551103106 -0.769403421 0 -0.0860454843 2.0772372149 -0.3956726966 0 0.1728416889 0.5371009768 1.3189639284 0 1.749570356 0.6294149744 -0.4042405051 0 -2.2049488086 -0.0733427985 -0.5186333942 0 2.2852684573 -0.2810205469 -0.2092028907 0 1.9248445144 -4.4246269062 -0.8493554106 0 -3.2983333215 3.3816170578 -1.0212456136 0 -2.811396976 0.099575696 3.1608477534 0 3.0395521027 -1.3896786068 0.0331500757 0 3.500660784 -1.4881665265 0.8724584667 0 -3.0021114437 0.3000230822 -0.0762358467 0 -3.0130861007 1.3107219628 -0.2869329874 0 2.8540521187 -2.2834584008 -0.347781388 0 -2.8556884053 0.1673213025 0.9368191873 0 -2.7791315709 2.7666636766 -0.492056348 0 -1.8380483368 2.9800871707 -0.5837569021 0 2.6063860233 -3.7753159153 -1.0527911375 0 3.218403035 -4.1930683628 -1.668620945 0 -2.3528628573 -0.0445793347 2.3264607195 0 -1.4172303815 0.1882589524 2.427426796 0 2.0282533079 1.0675551251 -1.2177356428