Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF35 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:-.1211,-.0307,-.3911;.8318,-.5266,-1.3144;-.0791,-.7481,.7893;.1021,1.3101,-.1792;-1.4872,-.234,-.9895;-2.2405,-.9478,-.5444;2.3905,.0228,-1.0396;3.3564,-1.3321,2.0243;1.8499,3.0944,-.2892;-5.9611,-.9019,1.0707;3.1597,.3999,-.5458;3.045,1.4277,-.517;-3.106,-1.7329,-.0719;-3.8482,-1.3107,.4472;3.1061,.007,.4079;-2.7241,-2.4343,.4658;2.7609,2.8736,-.5091;3.3348,3.5068,-.069;2.8578,-.5546,1.756;1.9228,-.7522,1.8897;-5.0513,-.7045,1.3054;-5.0445,.1794,1.6799;-1.5449,-.1654,-1.9492; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141271/Gau-15831.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141271/" 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/ CONF35 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 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4165 1.382 1.3757 1.5051 1.6754 1.1292 0.9639 1.2605 0.9888 0.9618 0.9627 0.9601 1.0345 1.0329 1.4737 0.9993 0.9627 1.5973 1.4813 0.9613 0.965 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 2 5 5 5 7 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 11 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.7674 109.4185 107.7093 111.6754 107.2804 109.8895 113.8397 122.2834 116.1374 113.4255 158.5474 107.8507 106.0017 110.2697 116.2053 112.9941 108.2011 114.1216 108.0204 122.251 118.2599 107.3437 111.4779 120.2923 106.939 123.6227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 11 5 11 13 11 6 12 14 15 6 12 14 15 13 17 21 19 13 17 21 19 8 1 9 1 8 1 9 1 -1 -1 -1 -1 -2 -2 -2 -2 181.6632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.3069 182.2612 173.3411 180.0908 181.5502 181.6714 180.468 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 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 2 5 5 5 5 7 7 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 5 5 5 5 5 5 7 13 13 13 13 11 11 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 11 14 16 14 16 12 15 9 18 9 18 8 20 8 20 10 22 10 22 -80.48 43.0599 162.4819 113.5631 -32.9307 -5.7213 -152.2151 -127.315 86.1912 21.231 103.1411 -23.2737 -109.2619 124.3234 -80.4036 37.6946 44.8244 177.9548 -69.1932 63.9373 98.4745 -25.5961 -147.009 88.9205 126.3497 -17.1415 -105.2509 111.2579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 656.2301655209 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= 1.93D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 50 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00049 0.00091 0.00125 0.00182 0.00205 0.00280 0.00343 0.00556 0.01056 0.01242 0.01290 0.01452 0.01874 0.02112 0.02537 0.03414 0.03616 0.04015 0.04173 0.04597 0.05042 0.05290 0.05810 0.07471 0.08247 0.09380 0.11073 0.11360 0.11635 0.12065 0.12580 0.13706 0.14032 0.14633 0.14883 0.15646 0.15708 0.16257 0.16350 0.16896 0.17875 0.20398 0.27391 0.28720 0.30319 0.39236 0.40703 0.41770 0.43695 0.45908 0.47387 0.48064 0.50233 0.54392 0.54705 0.54842 0.55015 0.55294 0.55462 0.55634 0.58524 0.75660 -3.11786165e-08 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 2.66314 2.64518 2.61689 2.86715 3.41253 2.03616 1.82515 2.57187 1.85485 1.82022 1.82995 1.82063 1.95123 1.95513 2.80554 1.87061 1.81972 3.14792 2.80557 1.81874 1.83537 1.81998 1.93167 1.94605 1.85122 1.93380 1.89874 1.89971 2.08150 2.06895 1.98989 1.95695 2.55180 1.85210 1.85176 1.91071 2.12745 2.07947 1.90502 1.99653 1.92135 2.29530 2.20411 1.90689 1.97193 2.17422 1.86829 2.24054 3.16003 2.94282 3.17977 2.96789 3.17206 3.19029 3.11059 3.17413 -1.22746 0.93361 2.99907 2.66219 0.29954 0.58374 -1.77891 -1.52509 2.39545 0.07494 2.09631 -0.40047 -1.81543 1.97098 -1.12864 0.90289 0.82692 -2.74403 -1.11027 1.60196 1.93618 -0.47822 -2.40576 1.46303 2.02004 -1.09676 -1.69761 1.46878 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00010 -0.00003 0.00001 -0.00006 -0.00035 0.00013 0.00000 -0.00022 0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00007 -0.00000 0.00001 0.00010 0.00006 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00015 -0.00008 0.00006 0.00002 0.00006 0.00001 0.00003 -0.00002 -0.00004 -0.00001 -0.00004 -0.00000 0.00008 0.00011 0.00001 0.00000 0.00001 0.00005 -0.00008 -0.00013 0.00001 0.00008 0.00001 0.00001 -0.00011 0.00010 -0.00008 -0.00034 -0.00037 -0.00034 0.00004 0.00022 0.00006 0.00025 0.00003 0.00021 0.00082 0.00020 0.00034 -0.00007 0.00007 -0.00055 -0.00049 -0.00010 -0.00004 -0.00014 -0.00008 -0.00006 -0.00020 0.00003 -0.00011 -0.00086 0.00012 -0.00098 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00009 -0.00004 -0.00000 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00007 0.00001 0.00000 -0.00010 -0.00008 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00009 0.00003 0.00001 0.00006 -0.00001 -0.00004 -0.00005 -0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00014 -0.00008 0.00001 0.00011 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00009 0.00009 -0.00007 -0.00009 -0.00009 -0.00010 0.00009 0.00014 0.00008 0.00013 0.00009 0.00014 0.00011 -0.00022 -0.00007 -0.00026 -0.00011 -0.00005 -0.00013 -0.00017 0.00030 -0.00010 0.00037 0.00016 0.00009 0.00012 0.00005 0.00029 0.00073 0.00013 0.00057 0.00010 -0.00003 0.00001 -0.00006 -0.00044 0.00009 0.00000 -0.00014 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00003 -0.00024 -0.00006 0.00007 0.00008 0.00005 -0.00004 -0.00002 -0.00004 -0.00008 -0.00003 -0.00002 0.00001 0.00022 0.00002 0.00003 0.00012 0.00003 0.00004 -0.00009 -0.00014 -0.00000 0.00011 0.00003 -0.00000 -0.00020 0.00019 -0.00015 -0.00043 -0.00046 -0.00044 0.00013 0.00036 0.00014 0.00037 0.00011 0.00035 0.00093 -0.00002 0.00027 -0.00034 -0.00004 -0.00059 -0.00062 -0.00027 0.00026 -0.00023 0.00029 0.00010 -0.00012 0.00015 -0.00006 -0.00057 0.00084 -0.00085 0.00057 2.66324 2.64515 2.61690 2.86709 3.41209 2.03625 1.82515 2.57174 1.85487 1.82022 1.82994 1.82062 1.95122 1.95516 2.80555 1.87061 1.81973 3.14792 2.80555 1.81874 1.83537 1.81997 1.93166 1.94603 1.85121 1.93379 1.89876 1.89975 2.08153 2.06872 1.98984 1.95702 2.55188 1.85215 1.85172 1.91069 2.12741 2.07938 1.90499 1.99651 1.92136 2.29552 2.20413 1.90692 1.97205 2.17424 1.86833 2.24045 3.15989 2.94282 3.17989 2.96792 3.17206 3.19008 3.11078 3.17398 -1.22789 0.93314 2.99864 2.66231 0.29990 0.58388 -1.77854 -1.52497 2.39580 0.07587 2.09628 -0.40019 -1.81577 1.97094 -1.12923 0.90228 0.82666 -2.74378 -1.11050 1.60225 1.93628 -0.47833 -2.40561 1.46296 2.01946 -1.09592 -1.69846 1.46935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001292 0.000408 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.542015e-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 1 1 1 1 2 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4093 1.3998 1.3848 1.5172 1.8058 1.0775 0.9658 1.361 0.9815 0.9632 0.9684 0.9634 1.0325 1.0346 1.4846 0.9899 0.963 1.6658 1.4846 0.9624 0.9712 0.9631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 2 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 2 5 5 5 7 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 11 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.6768 111.5005 106.0669 110.7985 108.79 108.8456 119.261 118.5422 114.0126 112.1248 146.2074 106.1174 106.0981 109.4756 121.8938 119.1446 109.1493 114.3929 110.0852 131.5111 126.2863 109.2569 112.9831 124.5735 107.0449 128.3736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 11 5 11 13 6 12 14 15 6 12 14 13 17 21 19 13 17 21 8 1 9 1 8 1 9 -1 -1 -1 -1 -2 -2 -2 181.0565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.6112 182.1875 170.0473 181.7454 182.7899 178.2239 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 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 2 5 5 5 5 7 7 11 11 11 11 11 11 11 11 13 13 13 2 2 2 5 5 5 5 5 5 7 13 13 13 13 11 11 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 11 14 16 14 16 12 15 9 18 9 18 8 20 8 20 10 22 10 -70.3281 53.4917 171.8343 152.532 17.1622 33.4459 -101.924 -87.3809 137.2492 4.2935 120.1096 -22.945 -104.0163 112.9291 -64.6662 51.7318 47.3793 -157.2216 -63.6138 91.7853 110.9348 -27.3999 -137.8401 83.8252 115.7396 -62.8396 -97.2657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0196416722 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:-.1211,-.0307,-.3911;.8318,-.5266,-1.3144;-.0791,-.7481,.7893;.1021,1.3101,-.1791;-1.4872,-.234,-.9895;-2.2405,-.9478,-.5444;2.3905,.0228,-1.0396;3.3564,-1.3321,2.0243;1.8499,3.0944,-.2892;-5.9611,-.9019,1.0707;3.1597,.3999,-.5458;3.045,1.4276,-.517;-3.106,-1.7329,-.0719;-3.8482,-1.3107,.4472;3.1061,.007,.4079;-2.7241,-2.4343,.4658;2.7609,2.8736,-.5091;3.3348,3.5068,-.069;2.8578,-.5546,1.756;1.9228,-.7522,1.8897;-5.0513,-.7045,1.3054;-5.0445,.1794,1.6799;-1.5449,-.1654,-1.9492; 0.000000 1.416513 0.000000 1.381995 2.303184 0.000000 1.375679 2.279195 2.281841 0.000000 1.505140 2.359881 2.326185 2.359407 0.000000 2.314324 3.195209 2.547544 3.274024 1.129204 0.000000 2.594557 1.675363 3.168358 2.762978 3.886506 4.757439 0.000000 4.429599 4.262538 3.697190 4.735678 5.809409 6.170142 3.486606 0.000000 3.696179 3.898616 4.432741 2.500138 4.764967 5.756374 3.207772 5.216896 0.000000 6.082855 7.209277 5.890689 6.574016 4.970570 4.056334 8.663594 9.376041 8.878725 0.000000 3.312591 2.620706 3.686540 3.211170 4.710863 5.565795 0.988775 3.105492 3.006942 9.353973 0.000000 3.488173 3.058315 4.025023 2.964573 4.850302 5.794837 1.635562 3.764502 2.063549 9.437062 1.034533 0.000000 3.450939 4.301836 3.297513 4.423073 2.389443 1.260491 5.850723 6.805696 6.921820 3.185534 6.635722 6.929857 0.000000 4.028941 5.061723 3.826160 4.781853 2.966139 1.923499 6.550620 7.375236 7.239899 2.240576 7.281703 7.479662 0.999284 0.000000 3.324875 2.902281 3.295626 3.326614 4.807165 5.513969 1.614814 2.113892 3.405308 9.136675 1.032895 1.696324 6.468963 7.078128 0.000000 3.645062 4.410498 3.153314 4.735312 2.913552 1.861114 5.870446 6.373034 7.215064 3.632152 6.608650 7.011600 0.962722 1.589463 6.320854 0.000000 4.093297 3.991415 4.782091 3.102008 5.285276 6.294286 2.923306 4.945830 0.962749 9.634470 2.505961 1.473673 7.472074 7.880563 3.029502 7.694695 0.000000 4.955944 4.907590 5.522304 3.909984 6.171924 7.152157 3.737902 5.272344 1.556754 10.351300 3.148164 2.146526 8.302955 8.664344 3.539581 8.502464 0.961255 0.000000 3.709290 3.678677 3.097991 3.849112 5.149714 5.607018 2.892613 0.961802 4.302817 8.852306 2.510092 3.021748 6.347972 6.874250 1.481325 6.029491 4.110123 4.478106 0.000000 3.146527 3.392276 2.284434 3.442115 4.492941 4.826574 3.066019 1.552288 4.421508 7.927732 2.964655 3.435639 5.486222 5.974720 2.042613 5.142954 4.427603 4.895895 0.964979 0.000000 5.257216 6.442502 4.999019 5.728857 4.265040 3.373642 7.836319 8.461653 8.037459 0.960114 8.489203 8.568388 2.595855 1.597269 8.237336 3.018750 8.782067 9.484209 7.923320 6.998662 0.000000 5.345334 6.632906 5.129115 5.587659 4.466661 3.752424 7.918278 8.542710 7.739971 1.542911 8.503579 8.474940 3.237815 2.274006 8.250995 3.699962 8.542464 9.183810 7.936663 7.032407 0.960029 0.000000 2.114887 2.486397 3.160306 2.832461 0.963888 1.752028 4.043506 6.416580 4.990639 5.400522 4.941867 5.065210 2.901506 3.515694 5.216991 3.517153 5.463430 6.389967 5.767463 5.206394 4.814345 5.053399 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:-.0714,-.2223,.3667;.7647,-.0505,1.4972;-.3351,.9926,-.2369;.5172,-1.1068,-.5072;-1.3851,-.7765,.8489;-2.3472,-.1888,.7857;2.389,.111,1.1198;2.6695,3.1095,-.6371;2.7138,-2.0763,-1.204;-6.0072,-.4303,-.9464;3.1932,.2992,.5761;3.3826,-.533,-.0085;-3.4394,.4378,.7271;-4.0641,.168,-.0046;2.9513,1.1076,-.0196;-3.3235,1.3926,.6868;3.5346,-1.7568,-.8153;4.232,-1.8567,-1.4693;2.4434,2.2054,-.8747;1.4839,2.1642,-.9696;-5.1011,-.1983,-1.163;-4.8654,-.6958,-1.9496;-1.3438,-1.3631,1.6126; 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0.000000 1.409275 0.000000 1.399767 2.310515 0.000000 1.384800 2.309603 2.292074 0.000000 1.517231 2.339140 2.372651 2.361573 0.000000 2.241698 3.297127 2.593011 2.940657 1.077489 0.000000 2.781176 1.805832 3.251281 3.092555 4.063122 4.959645 0.000000 4.379518 4.350775 3.472564 4.778458 5.715202 6.060448 3.617239 0.000000 3.137311 3.388569 3.866058 1.997465 4.265210 4.929256 3.096883 5.034365 0.000000 6.366516 7.475572 6.586123 6.515880 5.145326 4.255491 9.119755 9.931174 8.250074 0.000000 3.380777 2.677789 3.636939 3.430300 4.793608 5.614244 0.981544 3.215893 2.977570 9.714691 0.000000 3.412960 2.967683 3.848176 3.044126 4.820899 5.628990 1.610057 3.792906 2.080708 9.533535 1.032547 0.000000 3.446703 4.588488 3.398852 4.005014 2.438132 1.360977 6.186585 6.742438 5.970620 3.287455 6.771089 6.778530 0.000000 4.160596 5.338293 4.246211 4.483838 3.079064 2.062937 6.937491 7.595277 6.370015 2.350442 7.507048 7.413039 0.989883 0.000000 3.322980 2.903189 3.167990 3.490595 4.800422 5.473194 1.611526 2.196499 3.327020 9.563316 1.034610 1.687872 6.499930 7.282641 0.000000 3.714271 4.909585 3.292049 4.283682 3.031555 2.013967 6.367605 6.385264 6.203670 3.739180 6.861166 6.911149 0.962954 1.591388 6.449072 0.000000 3.700783 3.635602 4.349619 2.782515 4.944769 5.687549 2.842154 4.884948 0.968367 9.175657 2.504443 1.484629 6.781116 7.243698 3.006961 6.985593 0.000000 4.602734 4.595693 5.204526 3.565110 5.805477 6.501593 3.729556 5.495725 1.582449 9.775202 3.268715 2.241520 7.538440 7.934263 3.737210 7.727117 0.962438 0.000000 3.537618 3.564630 2.779229 3.840126 4.945126 5.355508 2.878072 0.963218 4.098425 9.278647 2.509741 2.981349 6.132651 6.951867 1.484645 5.867780 4.006840 4.672819 0.000000 2.920694 3.214260 1.918857 3.396424 4.214683 4.510513 3.062778 1.577389 4.116561 8.382797 2.971964 3.379295 5.210549 6.047156 2.067246 4.913352 4.243897 4.986917 0.971235 0.000000 5.580117 6.757520 5.799258 5.640535 4.465370 3.573888 8.339590 9.123108 7.348724 0.963437 8.888996 8.670966 2.655013 1.665810 8.727513 3.113555 8.281356 8.865320 8.445955 7.568920 0.000000 5.924667 7.145227 6.204179 5.759261 4.935267 4.129470 8.634336 9.455990 7.296167 1.549103 9.121600 8.798691 3.349584 2.386287 8.987667 3.757985 8.253797 8.748558 8.741006 7.907162 0.963093 0.000000 2.104152 2.370761 2.931289 3.122850 0.965829 1.696376 4.176361 6.070910 4.886315 5.490828 5.025889 5.185069 2.927535 3.582907 5.111486 3.568548 5.463687 6.361137 5.357340 4.667093 4.939807 5.503958 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:.0458,.0607,.4676;.9825,.1296,1.5183;.0894,1.2234,-.3104;.2444,-1.0634,-.3164;-1.3176,-.0358,1.1262;-2.175,.3396,.5923;2.7449,.0307,1.1375;3.0871,2.6364,-1.3479;1.8136,-2.2027,-.7951;-6.2513,-.5562,-.2386;3.4254,-.0205,.432;3.2733,-.9219,-.048;-3.2756,.8274,-.0425;-4.0432,.2483,-.2779;3.2215,.7564,-.2201;-3.1649,1.4979,-.7247;2.7694,-2.1865,-.6404;3.2029,-2.8555,-1.1797;2.6809,1.7879,-1.1409;1.7203,1.9044,-1.0579;-5.3759,-.6917,-.6174;-5.4337,-1.4609,-1.194;-1.3245,.2264,2.0558; 1.4593091 0.3652951 0.3390690 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. 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= 1.73D-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 -9.23829379e-01 8.88714036e-02 -1.00933821e+00 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 -0.005109069 -0.000576461 -0.001943493 0.003812421 -0.001554239 -0.003888625 0.001651511 -0.004586054 0.006399030 0.004128456 0.008865573 0.000387176 -0.001542654 0.000308254 -0.002073409 0.002326163 0.001326622 -0.000393100 0.000293396 -0.000152365 -0.000705504 0.001894262 -0.002058308 0.002113637 -0.004248844 0.000303066 0.000587146 -0.004195675 -0.001066176 -0.000492218 -0.000498331 0.000300584 -0.000264381 0.000445243 -0.002307002 0.000008276 -0.002013619 -0.001134013 0.000989106 0.000654026 -0.000755664 -0.000348302 0.000326001 0.000931818 -0.001779858 0.000532148 -0.002138579 0.000985122 0.000686811 -0.001359062 -0.000630854 0.001971951 0.002762354 0.000469162 0.000678830 0.001113750 -0.001030952 -0.005061573 -0.000767097 0.000503950 0.002228394 -0.001152703 -0.000835477 -0.000092169 0.003343698 0.002185097 0.001132323 0.000352005 -0.000241531 0.008865573 0.002342716 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902000650632 -783.902001372662 -0.000000722030 -783.902001373529 -0.000000000867 -783.902001382289 -0.000000008760 -783.902001382498 -0.000000000209 -783.902001382539 -0.000000000042 -783.902001383 6 7.815331826292e+02 -3.165529085543e+03 9.407064575205e+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) PT13951.800S Wed Jun 28 08:47:07 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 1.004932 -0.407205 -0.430235 -0.382050 -0.781720 0.608228 0.363138 0.319226 0.320059 0.317894 -0.599889 0.537314 -0.666876 0.498996 0.489300 0.307626 -0.585308 0.321824 -0.582154 0.325818 -0.608389 0.310452 0.319019 1.00000 -24.79727 -24.78915 -24.78554 -19.34149 -19.32424 -19.29446 -19.29229 -19.28832 -19.27939 -7.01500 -1.35141 -1.30902 -1.30286 -1.24766 -1.22112 -1.18335 -1.17899 -1.17852 -1.16362 -0.75131 -0.74709 -0.74506 -0.73419 -0.70897 -0.70716 -0.70553 -0.68938 -0.67862 -0.65154 -0.64853 -0.60361 -0.59136 -0.56970 -0.56053 -0.55814 -0.55376 -0.54417 -0.53790 -0.53567 -0.52682 -0.51500 -0.50669 -0.48968 -0.48755 -0.48596 -0.47105 -0.13544 -0.12034 -0.10158 -0.10017 -0.08067 -0.06045 -0.04945 -0.03759 -0.02143 -0.01832 -0.00406 -0.00114 0.00472 0.01366 0.01545 0.01694 0.02520 0.03539 0.03915 0.04989 0.05078 0.05881 0.06268 0.07029 0.07470 0.07969 0.08503 0.09240 0.09541 0.09998 0.10822 0.11800 0.12431 0.12682 0.12791 0.13939 0.15760 0.15919 0.16222 0.16955 0.17581 0.18405 0.19452 0.20544 0.20807 0.22092 0.22663 0.23813 0.24672 0.25942 0.27515 0.29893 0.33406 0.34564 0.34830 0.36073 0.36347 0.37055 0.37610 0.38204 0.39000 0.39708 0.40220 0.41796 0.42629 0.44029 0.44481 0.46133 0.46536 0.48513 0.49567 0.50916 0.51961 0.62849 0.76349 0.76935 0.78656 0.78921 0.81137 0.81583 0.83258 0.83530 0.84804 0.86306 0.86433 0.87245 0.88979 0.89058 0.90254 0.91213 0.92446 0.93503 0.95050 1.01519 1.06207 1.08453 1.11410 1.11684 1.12223 1.13359 1.14250 1.15376 1.18107 1.18977 1.20185 1.22905 1.23755 1.25631 1.26333 1.27201 1.28134 1.29052 1.29202 1.29466 1.31332 1.31372 1.32788 1.33560 1.34469 1.36400 1.38121 1.39490 1.40086 1.42838 1.44485 1.47439 1.48007 1.50547 1.54534 1.56371 1.58096 1.60428 1.65957 1.70572 1.72590 1.75610 1.77633 1.83180 1.84224 1.85982 1.86831 1.87322 1.88511 1.92254 1.93821 1.96480 1.98873 2.03697 2.05829 2.09184 2.10350 2.13669 2.13912 2.18423 2.20072 2.21191 2.24293 2.26592 2.32935 2.34051 2.34940 2.42679 2.45875 2.51219 2.51846 2.54937 2.58814 2.59264 2.67320 2.70849 2.92203 2.95390 2.98188 2.98565 2.99361 2.99441 3.02011 3.02694 3.07167 3.08736 3.09138 3.11768 3.13597 3.16542 3.18858 3.20286 3.30950 3.44609 3.54365 3.55805 3.56871 3.57622 3.60780 3.63076 3.64986 3.66157 3.66583 3.67524 3.67772 3.69394 3.69941 3.71859 3.73175 3.75165 3.75532 3.76192 3.76926 3.82838 3.84031 3.95136 4.10143 4.12015 4.23477 4.50571 4.51640 4.78696 4.79064 4.79594 4.82235 4.88522 4.94452 5.12765 5.14245 5.20759 5.21571 5.33262 5.47890 5.47988 5.49606 5.51781 5.54046 5.64491 5.73936 6.15905 6.16753 6.24026 6.25082 6.32578 6.35892 6.42208 6.46904 6.48403 14.39633 49.70096 49.70810 49.73442 49.73992 49.74722 49.77918 66.68108 66.69555 66.70455 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 1.007047 -0.446451 -0.415418 -0.354732 -0.749384 0.612776 0.332085 0.334239 0.336514 0.313797 -0.478927 0.486914 -0.725864 0.505476 0.472777 0.310708 -0.636668 0.349344 -0.620083 0.333331 -0.627404 0.316592 0.343330 1.00000 -1.16837348e+00 -9.17135659e-03 -7.91690012e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9697 -0.0233 -2.0123 3.5873 20.6761 -37.0240 -49.7281 4.9662 -2.3146 2.7687 42.7014 -14.9987 -27.7028 4.9662 -2.3146 2.7687 -256.0182 -2.0150 8.7513 39.2176 -47.9302 -59.6731 -7.1919 -1.6345 -40.4468 -4.9930 -473.6283 -324.1293 -250.4302 303.1354 98.6374 9.5016 13.4271 -11.6209 12.1161 -258.9408 -425.7686 -84.2481 70.6965 -55.7177 5.1586 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9020014 7.092E-9 7.424E-6 31.2221193,-10.1670262,-21.0550931,5.9082394,-1.6828569,-0.754338 C01 [X(B1F3H13O6)] -1.1218457 -0.0182226 0.8562032 -0.000019557 -0.000010071 0.000006079 0.000017331 -0.000000370 0.000000124 -0.000002234 0.000002348 0.000001025 0.000003389 0.000004617 0.000005410 0.000002216 0.000001111 -0.000017602 0.000008770 0.000003932 0.000012274 -0.000010989 0.000001408 -0.000008285 0.000002459 0.000002963 -0.000002552 0.000001099 -0.000003348 -0.000001603 0.000001406 0.000004127 0.000002739 0.000011540 -0.000004777 -0.000014409 -0.000016025 0.000010074 0.000001574 -0.000004514 -0.000005934 -0.000004680 -0.000007135 0.000008600 0.000004408 0.000001238 -0.000004061 0.000017486 0.000003626 0.000001071 0.000001385 0.000017945 -0.000004320 0.000002386 -0.000007974 0.000003135 -0.000000767 -0.000009078 0.000001660 -0.000012541 0.000000547 -0.000003470 0.000007937 0.000002479 -0.000006678 0.000000793 0.000001766 -0.000002204 -0.000002568 0.000001696 0.000000184 0.000001386 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:.0691,-.1763,-.4134;.9727,-.3343,-1.4833;.3913,-1.0427,.6377;.0278,1.1362,.0263;-1.2959,-.5542,-.9574;-2.0342,-.9389,-.2734;2.6761,.2339,-1.2913;3.6531,-1.4516,1.7565;1.3111,2.6666,.0537;-6.1872,-.7257,.63;3.3437,.6197,-.684;3.0039,1.5657,-.4481;-2.9819,-1.4523,.5576;-3.8544,-1.0054,.6952;3.335,.0284,.165;-2.7074,-1.8695,1.381;2.2421,2.8095,-.1708;2.5264,3.6769,.1344;3.0618,-.7983,1.3675;2.1503,-1.1323,1.399;-5.3562,-.3101,.8848;-5.5723,.5584,1.2406;-1.2651,-1.0582,-1.7807; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF35 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:.0691,-.1763,-.4134;.9727,-.3343,-1.4833;.3913,-1.0427,.6377;.0278,1.1362,.0263;-1.2959,-.5542,-.9574;-2.0342,-.9389,-.2734;2.6761,.2339,-1.2913;3.6531,-1.4516,1.7565;1.3111,2.6666,.0537;-6.1872,-.7257,.63;3.3437,.6197,-.684;3.0039,1.5657,-.4481;-2.9819,-1.4523,.5576;-3.8544,-1.0054,.6952;3.335,.0284,.165;-2.7074,-1.8695,1.381;2.2421,2.8095,-.1708;2.5264,3.6769,.1344;3.0618,-.7983,1.3675;2.1503,-1.1323,1.399;-5.3562,-.3101,.8848;-5.5723,.5584,1.2406;-1.2651,-1.0582,-1.7807; Optimization basicity/ CONF35 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/CONF35/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 12 13 13 14 15 17 19 21 2 3 4 5 7 6 23 13 11 19 17 21 12 15 17 14 16 21 19 18 20 22 1.4093 1.3998 1.3848 1.5172 1.8058 1.0775 0.9658 1.361 0.9815 0.9632 0.9684 0.9634 1.0325 1.0346 1.4846 0.9899 0.963 1.6658 1.4846 0.9624 0.9712 0.9631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 2 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 2 5 5 5 7 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 7 6 23 23 11 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 110.6768 111.5005 106.0669 110.7985 108.79 108.8456 119.261 118.5422 114.0126 112.1248 146.2074 106.1174 106.0981 109.4756 121.8938 119.1446 109.1493 114.3929 110.0852 131.5111 126.2863 109.2569 112.9831 124.5735 107.0449 128.3736 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 13 11 5 11 13 11 6 12 14 15 6 12 14 15 13 17 21 19 13 17 21 19 8 1 9 1 8 1 9 1 -1 -1 -1 -1 -2 -2 -2 -2 181.0565 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.6112 182.1875 170.0473 181.7454 182.7899 178.2239 181.8643 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 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 2 5 5 5 5 7 7 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 5 5 5 5 5 5 7 13 13 13 13 11 11 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 11 14 16 14 16 12 15 9 18 9 18 8 20 8 20 10 22 10 22 -70.3281 53.4917 171.8343 152.532 17.1622 33.4459 -101.924 -87.3809 137.2492 4.2935 120.1096 -22.945 -104.0163 112.9291 -64.6662 51.7318 47.3793 -157.2216 -63.6138 91.7853 110.9348 -27.3999 -137.8401 83.8252 115.7396 -62.8396 -97.2657 84.155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00026 0.00045 0.00083 0.00105 0.00124 0.00166 0.00218 0.00260 0.00434 0.00508 0.00904 0.01182 0.01261 0.01496 0.01681 0.01964 0.02126 0.02286 0.02735 0.02774 0.02964 0.03074 0.03275 0.03321 0.03541 0.04070 0.04679 0.04706 0.05038 0.05274 0.06745 0.07456 0.08016 0.09005 0.09115 0.09731 0.09875 0.10379 0.10548 0.11146 0.12879 0.14945 0.19211 0.25263 0.28066 0.30007 0.30078 0.33338 0.36057 0.40236 0.40544 0.44911 0.45545 0.50160 0.51463 0.52646 0.53480 0.53755 0.53811 0.53970 0.54070 0.86620 Angle between quadratic step and forces= 78.14 degrees. 1 2 3 0.00161801 0.00000439 0.00000000 0.00000375 0.00000198 0.00000198 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 2.66314 2.64518 2.61689 2.86715 3.41253 2.03616 1.82515 2.57187 1.85485 1.82022 1.82995 1.82063 1.95123 1.95513 2.80554 1.87061 1.81972 3.14792 2.80557 1.81874 1.83537 1.81998 1.93167 1.94605 1.85122 1.93380 1.89874 1.89971 2.08150 2.06895 1.98989 1.95695 2.55180 1.85210 1.85176 1.91071 2.12745 2.07947 1.90502 1.99653 1.92135 2.29530 2.20411 1.90689 1.97193 2.17422 1.86829 2.24054 3.16003 2.94282 3.17977 2.96789 3.17206 3.19029 3.11059 3.17413 -1.22746 0.93361 2.99907 2.66219 0.29954 0.58374 -1.77891 -1.52509 2.39545 0.07494 2.09631 -0.40047 -1.81543 1.97098 -1.12864 0.90289 0.82692 -2.74403 -1.11027 1.60196 1.93618 -0.47822 -2.40576 1.46303 2.02004 -1.09676 -1.69761 1.46878 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 0.00000 -0.00007 -0.00096 0.00018 0.00001 -0.00024 0.00005 -0.00001 -0.00004 -0.00000 -0.00014 0.00009 0.00016 0.00005 0.00002 -0.00038 -0.00025 -0.00003 -0.00001 -0.00001 -0.00005 0.00002 0.00004 -0.00001 0.00004 -0.00004 0.00042 -0.00060 -0.00005 -0.00003 0.00023 -0.00001 -0.00016 -0.00021 -0.00018 -0.00055 -0.00007 0.00064 0.00022 0.00198 -0.00003 0.00008 0.00064 0.00012 -0.00000 -0.00015 -0.00026 -0.00034 0.00021 -0.00002 0.00001 -0.00074 0.00038 -0.00020 -0.00099 -0.00102 -0.00103 0.00077 0.00158 0.00079 0.00160 0.00079 0.00161 0.00263 -0.00057 0.00089 -0.00144 0.00003 -0.00151 -0.00183 -0.00200 0.00654 -0.00164 0.00690 0.00111 0.00002 0.00096 -0.00013 0.00162 0.00411 0.00014 0.00263 0.00008 0.00001 0.00000 -0.00007 -0.00096 0.00018 0.00001 -0.00024 0.00005 -0.00001 -0.00004 -0.00000 -0.00014 0.00009 0.00016 0.00005 0.00002 -0.00038 -0.00025 -0.00003 -0.00001 -0.00001 -0.00005 0.00002 0.00004 -0.00001 0.00004 -0.00004 0.00042 -0.00060 -0.00005 -0.00003 0.00023 -0.00001 -0.00016 -0.00021 -0.00018 -0.00055 -0.00007 0.00063 0.00021 0.00197 -0.00003 0.00008 0.00064 0.00012 -0.00000 -0.00015 -0.00026 -0.00034 0.00021 -0.00002 0.00001 -0.00075 0.00038 -0.00020 -0.00099 -0.00102 -0.00103 0.00077 0.00158 0.00079 0.00160 0.00079 0.00161 0.00263 -0.00057 0.00089 -0.00144 0.00003 -0.00151 -0.00183 -0.00200 0.00654 -0.00164 0.00690 0.00111 0.00002 0.00096 -0.00013 0.00162 0.00411 0.00014 0.00263 2.66322 2.64519 2.61690 2.86708 3.41157 2.03634 1.82516 2.57164 1.85489 1.82021 1.82991 1.82063 1.95109 1.95522 2.80570 1.87066 1.81974 3.14755 2.80532 1.81871 1.83536 1.81998 1.93162 1.94607 1.85125 1.93379 1.89878 1.89968 2.08192 2.06835 1.98985 1.95692 2.55203 1.85209 1.85160 1.91050 2.12727 2.07892 1.90494 1.99716 1.92155 2.29727 2.20408 1.90697 1.97257 2.17433 1.86828 2.24039 3.15977 2.94248 3.17998 2.96786 3.17207 3.18954 3.11098 3.17393 -1.22845 0.93258 2.99804 2.66295 0.30112 0.58453 -1.77731 -1.52429 2.39706 0.07757 2.09574 -0.39958 -1.81686 1.97101 -1.13015 0.90106 0.82493 -2.73750 -1.11191 1.60886 1.93729 -0.47820 -2.40480 1.46289 2.02166 -1.09265 -1.69747 1.47141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.005543 0.001620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.108530e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 659.4073902764 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) -0.0199462653 0.000000 1.409275 0.000000 1.399767 2.310515 0.000000 1.384800 2.309603 2.292074 0.000000 1.517231 2.339140 2.372651 2.361573 0.000000 2.241698 3.297127 2.593011 2.940657 1.077489 0.000000 2.781176 1.805832 3.251281 3.092555 4.063122 4.959645 0.000000 4.379518 4.350775 3.472564 4.778458 5.715202 6.060448 3.617239 0.000000 3.137311 3.388569 3.866058 1.997465 4.265210 4.929256 3.096883 5.034365 0.000000 6.366516 7.475572 6.586123 6.515880 5.145326 4.255491 9.119755 9.931174 8.250074 0.000000 3.380777 2.677789 3.636939 3.430300 4.793608 5.614244 0.981544 3.215893 2.977570 9.714691 0.000000 3.412960 2.967683 3.848176 3.044126 4.820899 5.628990 1.610057 3.792906 2.080708 9.533535 1.032547 0.000000 3.446703 4.588488 3.398852 4.005014 2.438132 1.360977 6.186585 6.742438 5.970620 3.287455 6.771089 6.778530 0.000000 4.160596 5.338293 4.246211 4.483838 3.079064 2.062937 6.937491 7.595277 6.370015 2.350442 7.507048 7.413039 0.989883 0.000000 3.322980 2.903189 3.167990 3.490595 4.800422 5.473194 1.611526 2.196499 3.327020 9.563316 1.034610 1.687872 6.499930 7.282641 0.000000 3.714271 4.909585 3.292049 4.283682 3.031555 2.013967 6.367605 6.385264 6.203670 3.739180 6.861166 6.911149 0.962954 1.591388 6.449072 0.000000 3.700783 3.635602 4.349619 2.782515 4.944769 5.687549 2.842154 4.884948 0.968367 9.175657 2.504443 1.484629 6.781116 7.243698 3.006961 6.985593 0.000000 4.602734 4.595693 5.204526 3.565110 5.805477 6.501593 3.729556 5.495725 1.582449 9.775202 3.268715 2.241520 7.538440 7.934263 3.737210 7.727117 0.962438 0.000000 3.537618 3.564630 2.779229 3.840126 4.945126 5.355508 2.878072 0.963218 4.098425 9.278647 2.509741 2.981349 6.132651 6.951867 1.484645 5.867780 4.006840 4.672819 0.000000 2.920694 3.214260 1.918857 3.396424 4.214683 4.510513 3.062778 1.577389 4.116561 8.382797 2.971964 3.379295 5.210549 6.047156 2.067246 4.913352 4.243897 4.986917 0.971235 0.000000 5.580117 6.757520 5.799258 5.640535 4.465370 3.573888 8.339590 9.123108 7.348724 0.963437 8.888996 8.670966 2.655013 1.665810 8.727513 3.113555 8.281356 8.865320 8.445955 7.568920 0.000000 5.924667 7.145227 6.204179 5.759261 4.935267 4.129470 8.634336 9.455990 7.296167 1.549103 9.121600 8.798691 3.349584 2.386287 8.987667 3.757985 8.253797 8.748558 8.741006 7.907162 0.963093 0.000000 2.104152 2.370761 2.931289 3.122850 0.965829 1.696376 4.176361 6.070910 4.886315 5.490828 5.025889 5.185069 2.927535 3.582907 5.111486 3.568548 5.463687 6.361137 5.357340 4.667093 4.939807 5.503958 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:.0458,.0607,.4676;.9825,.1296,1.5183;.0894,1.2234,-.3104;.2444,-1.0634,-.3164;-1.3176,-.0358,1.1262;-2.175,.3396,.5923;2.7449,.0307,1.1375;3.0871,2.6364,-1.3479;1.8136,-2.2027,-.7951;-6.2513,-.5562,-.2386;3.4254,-.0205,.432;3.2733,-.9219,-.048;-3.2756,.8274,-.0425;-4.0432,.2483,-.2779;3.2215,.7564,-.2201;-3.1649,1.4979,-.7247;2.7694,-2.1865,-.6404;3.2029,-2.8555,-1.1797;2.6809,1.7879,-1.1409;1.7203,1.9044,-1.0579;-5.3759,-.6917,-.6174;-5.4337,-1.4609,-1.194;-1.3245,.2264,2.0558; 1.4593091 0.3652951 0.3390690 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= 1.73D-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 -783.902001382534 -783.902001383 1 7.815331866452e+02 -3.165529110140e+03 9.407064781007e+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= 2.74D+01 1.27D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.75D+00 2.12D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.90D-02 1.20D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.81D-05 8.40D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.18D-08 2.50D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 7.16D-11 6.98D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.18D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.962 0.201 61.903 0.874 -0.205 56.195 74.990 0.152 73.102 1.051 0.444 69.503 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2837.700S Wed Jun 28 08:53:30 2023 -24.79727 -24.78915 -24.78554 -19.34149 -19.32424 -19.29446 -19.29229 -19.28832 -19.27939 -7.01500 -1.35141 -1.30902 -1.30286 -1.24766 -1.22112 -1.18335 -1.17899 -1.17852 -1.16362 -0.75131 -0.74709 -0.74506 -0.73419 -0.70897 -0.70716 -0.70553 -0.68938 -0.67862 -0.65154 -0.64853 -0.60361 -0.59136 -0.56970 -0.56053 -0.55814 -0.55376 -0.54417 -0.53790 -0.53567 -0.52682 -0.51500 -0.50669 -0.48968 -0.48755 -0.48596 -0.47105 -0.13544 -0.12034 -0.10158 -0.10017 -0.08067 -0.06045 -0.04945 -0.03759 -0.02143 -0.01832 -0.00406 -0.00114 0.00472 0.01366 0.01545 0.01694 0.02520 0.03539 0.03915 0.04989 0.05078 0.05881 0.06268 0.07029 0.07470 0.07969 0.08503 0.09240 0.09541 0.09998 0.10822 0.11800 0.12431 0.12682 0.12791 0.13939 0.15760 0.15919 0.16222 0.16955 0.17581 0.18405 0.19452 0.20544 0.20807 0.22092 0.22663 0.23813 0.24672 0.25942 0.27515 0.29893 0.33406 0.34564 0.34830 0.36073 0.36347 0.37055 0.37610 0.38204 0.39000 0.39708 0.40220 0.41796 0.42629 0.44029 0.44481 0.46133 0.46536 0.48513 0.49567 0.50916 0.51961 0.62849 0.76349 0.76935 0.78656 0.78921 0.81137 0.81583 0.83258 0.83530 0.84804 0.86306 0.86433 0.87245 0.88979 0.89058 0.90254 0.91213 0.92446 0.93503 0.95050 1.01519 1.06207 1.08453 1.11410 1.11684 1.12223 1.13359 1.14250 1.15376 1.18107 1.18977 1.20185 1.22905 1.23755 1.25631 1.26333 1.27201 1.28134 1.29052 1.29202 1.29466 1.31332 1.31372 1.32788 1.33560 1.34469 1.36400 1.38121 1.39490 1.40086 1.42838 1.44485 1.47439 1.48007 1.50547 1.54534 1.56371 1.58096 1.60428 1.65957 1.70572 1.72590 1.75610 1.77633 1.83180 1.84224 1.85982 1.86831 1.87322 1.88511 1.92254 1.93821 1.96480 1.98873 2.03697 2.05829 2.09184 2.10350 2.13669 2.13912 2.18423 2.20072 2.21191 2.24293 2.26592 2.32935 2.34051 2.34940 2.42679 2.45875 2.51219 2.51846 2.54937 2.58814 2.59264 2.67320 2.70849 2.92203 2.95390 2.98188 2.98565 2.99361 2.99441 3.02011 3.02694 3.07167 3.08736 3.09138 3.11768 3.13597 3.16542 3.18858 3.20286 3.30950 3.44609 3.54365 3.55805 3.56871 3.57622 3.60780 3.63076 3.64986 3.66157 3.66583 3.67524 3.67772 3.69394 3.69941 3.71859 3.73175 3.75165 3.75532 3.76192 3.76926 3.82838 3.84031 3.95136 4.10143 4.12015 4.23477 4.50571 4.51640 4.78696 4.79064 4.79594 4.82235 4.88522 4.94452 5.12765 5.14245 5.20759 5.21571 5.33262 5.47890 5.47988 5.49606 5.51781 5.54046 5.64491 5.73936 6.15905 6.16753 6.24026 6.25082 6.32578 6.35892 6.42208 6.46904 6.48403 14.39633 49.70096 49.70810 49.73442 49.73992 49.74722 49.77918 66.68108 66.69555 66.70455 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 1.007047 -0.446451 -0.415418 -0.354733 -0.749384 0.612776 0.332085 0.334239 0.336514 0.313797 -0.478927 0.486914 -0.725864 0.505476 0.472777 0.310708 -0.636668 0.349344 -0.620083 0.333331 -0.627403 0.316592 0.343330 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 1.007047 -0.446451 -0.415418 -0.354733 0.206722 0.812849 0.090321 0.049191 0.047487 0.002986 1.00000 -1.16837357e+00 -9.17145881e-03 -7.91690062e-01 6.99615919e+01 2.00531181e-01 6.19028530e+01 8.73959406e-01 -2.05030879e-01 5.61945828e+01 -2.5340 -2.1900 -0.0008 0.0007 0.0010 1.1173 9.4597 18.4661 33.1152 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 -783.9020014 1.51E-9 7.429E-6 0.1721789 0.1922883 -783.709713 -783.7087689 -783.7820637 31.2221198,-10.167026,-21.0550937,5.9082406,-1.682855,-0.7543369 C01 [X(B1F3H13O6)] -1.1218458 -0.0182225 0.8562033 2.1519353 0.1647243 0.0321965 0.1375181 1.8717101 -0.0332167 0.1579135 0.0345712 1.7151237 -1.0085197 -0.0962158 0.2254126 -0.0490848 -0.470559 -0.0558295 0.2820236 -0.0304147 -0.7338618 -0.727481 0.0610217 -0.1650169 0.0965401 -0.6489019 0.2634927 -0.23933 0.2510416 -0.767094 -0.5704814 -0.0801097 -0.006172 -0.1356827 -1.0565362 -0.1462587 -0.0397355 -0.1832804 -0.4705948 -1.4528837 -0.3186171 0.116788 -0.3513477 -0.5635561 0.1453001 0.1764159 0.0963945 -0.7953462 1.1814249 0.3257159 -0.6045466 0.4128136 0.4246746 -0.295716 -0.8393684 -0.3022665 0.7933557 0.6622049 0.1214519 0.033945 0.1428268 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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 46 659.4073902764 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) -0.0199462653 0.000000 1.409275 0.000000 1.399767 2.310515 0.000000 1.384800 2.309603 2.292074 0.000000 1.517231 2.339140 2.372651 2.361573 0.000000 2.241698 3.297127 2.593011 2.940657 1.077489 0.000000 2.781176 1.805832 3.251281 3.092555 4.063122 4.959645 0.000000 4.379518 4.350775 3.472564 4.778458 5.715202 6.060448 3.617239 0.000000 3.137311 3.388569 3.866058 1.997465 4.265210 4.929256 3.096883 5.034365 0.000000 6.366516 7.475572 6.586123 6.515880 5.145326 4.255491 9.119755 9.931174 8.250074 0.000000 3.380777 2.677789 3.636939 3.430300 4.793608 5.614244 0.981544 3.215893 2.977570 9.714691 0.000000 3.412960 2.967683 3.848176 3.044126 4.820899 5.628990 1.610057 3.792906 2.080708 9.533535 1.032547 0.000000 3.446703 4.588488 3.398852 4.005014 2.438132 1.360977 6.186585 6.742438 5.970620 3.287455 6.771089 6.778530 0.000000 4.160596 5.338293 4.246211 4.483838 3.079064 2.062937 6.937491 7.595277 6.370015 2.350442 7.507048 7.413039 0.989883 0.000000 3.322980 2.903189 3.167990 3.490595 4.800422 5.473194 1.611526 2.196499 3.327020 9.563316 1.034610 1.687872 6.499930 7.282641 0.000000 3.714271 4.909585 3.292049 4.283682 3.031555 2.013967 6.367605 6.385264 6.203670 3.739180 6.861166 6.911149 0.962954 1.591388 6.449072 0.000000 3.700783 3.635602 4.349619 2.782515 4.944769 5.687549 2.842154 4.884948 0.968367 9.175657 2.504443 1.484629 6.781116 7.243698 3.006961 6.985593 0.000000 4.602734 4.595693 5.204526 3.565110 5.805477 6.501593 3.729556 5.495725 1.582449 9.775202 3.268715 2.241520 7.538440 7.934263 3.737210 7.727117 0.962438 0.000000 3.537618 3.564630 2.779229 3.840126 4.945126 5.355508 2.878072 0.963218 4.098425 9.278647 2.509741 2.981349 6.132651 6.951867 1.484645 5.867780 4.006840 4.672819 0.000000 2.920694 3.214260 1.918857 3.396424 4.214683 4.510513 3.062778 1.577389 4.116561 8.382797 2.971964 3.379295 5.210549 6.047156 2.067246 4.913352 4.243897 4.986917 0.971235 0.000000 5.580117 6.757520 5.799258 5.640535 4.465370 3.573888 8.339590 9.123108 7.348724 0.963437 8.888996 8.670966 2.655013 1.665810 8.727513 3.113555 8.281356 8.865320 8.445955 7.568920 0.000000 5.924667 7.145227 6.204179 5.759261 4.935267 4.129470 8.634336 9.455990 7.296167 1.549103 9.121600 8.798691 3.349584 2.386287 8.987667 3.757985 8.253797 8.748558 8.741006 7.907162 0.963093 0.000000 2.104152 2.370761 2.931289 3.122850 0.965829 1.696376 4.176361 6.070910 4.886315 5.490828 5.025889 5.185069 2.927535 3.582907 5.111486 3.568548 5.463687 6.361137 5.357340 4.667093 4.939807 5.503958 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:.0458,.0607,.4676;.9825,.1296,1.5183;.0894,1.2234,-.3104;.2444,-1.0634,-.3164;-1.3176,-.0358,1.1262;-2.175,.3396,.5923;2.7449,.0307,1.1375;3.0871,2.6364,-1.3479;1.8136,-2.2027,-.7951;-6.2513,-.5562,-.2386;3.4254,-.0205,.432;3.2733,-.9219,-.048;-3.2756,.8274,-.0425;-4.0432,.2483,-.2779;3.2215,.7564,-.2201;-3.1649,1.4979,-.7247;2.7694,-2.1865,-.6404;3.2029,-2.8555,-1.1797;2.6809,1.7879,-1.1409;1.7203,1.9044,-1.0579;-5.3759,-.6917,-.6174;-5.4337,-1.4609,-1.194;-1.3245,.2264,2.0558; 1.4593091 0.3652951 0.3390690 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= 1.73D-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 -783.902001382515 -783.902001383 1 7.815331813879e+02 -3.165529108273e+03 9.407064814915e+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. PT56.100S Wed Jun 28 08:53:38 2023 -24.79727 -24.78915 -24.78554 -19.34149 -19.32424 -19.29446 -19.29229 -19.28832 -19.27939 -7.01500 -1.35141 -1.30902 -1.30286 -1.24766 -1.22112 -1.18335 -1.17899 -1.17852 -1.16362 -0.75131 -0.74709 -0.74506 -0.73419 -0.70897 -0.70716 -0.70553 -0.68938 -0.67862 -0.65154 -0.64853 -0.60361 -0.59136 -0.56970 -0.56053 -0.55814 -0.55376 -0.54417 -0.53790 -0.53567 -0.52682 -0.51500 -0.50669 -0.48968 -0.48755 -0.48596 -0.47105 -0.13544 -0.12034 -0.10158 -0.10017 -0.08067 -0.06045 -0.04945 -0.03759 -0.02143 -0.01832 -0.00406 -0.00114 0.00472 0.01366 0.01545 0.01694 0.02520 0.03539 0.03915 0.04989 0.05078 0.05881 0.06268 0.07029 0.07470 0.07969 0.08503 0.09240 0.09541 0.09998 0.10822 0.11800 0.12431 0.12682 0.12791 0.13939 0.15760 0.15919 0.16222 0.16955 0.17581 0.18405 0.19452 0.20544 0.20807 0.22092 0.22663 0.23813 0.24672 0.25942 0.27515 0.29893 0.33406 0.34564 0.34830 0.36073 0.36347 0.37055 0.37610 0.38204 0.39000 0.39708 0.40220 0.41796 0.42629 0.44029 0.44481 0.46133 0.46536 0.48513 0.49567 0.50916 0.51961 0.62849 0.76349 0.76935 0.78656 0.78921 0.81137 0.81583 0.83258 0.83530 0.84804 0.86306 0.86433 0.87245 0.88979 0.89058 0.90254 0.91213 0.92446 0.93503 0.95050 1.01519 1.06207 1.08453 1.11410 1.11684 1.12223 1.13359 1.14250 1.15376 1.18107 1.18977 1.20185 1.22905 1.23755 1.25631 1.26333 1.27201 1.28134 1.29052 1.29202 1.29466 1.31332 1.31372 1.32788 1.33560 1.34469 1.36400 1.38121 1.39490 1.40086 1.42838 1.44485 1.47439 1.48007 1.50547 1.54534 1.56371 1.58096 1.60428 1.65957 1.70572 1.72590 1.75610 1.77633 1.83180 1.84224 1.85982 1.86831 1.87322 1.88511 1.92254 1.93821 1.96480 1.98873 2.03697 2.05829 2.09184 2.10350 2.13669 2.13912 2.18423 2.20072 2.21191 2.24293 2.26592 2.32935 2.34051 2.34940 2.42679 2.45875 2.51219 2.51846 2.54937 2.58814 2.59264 2.67320 2.70849 2.92203 2.95390 2.98188 2.98565 2.99361 2.99441 3.02011 3.02694 3.07167 3.08736 3.09138 3.11768 3.13597 3.16542 3.18858 3.20286 3.30950 3.44609 3.54365 3.55805 3.56871 3.57622 3.60780 3.63076 3.64986 3.66157 3.66583 3.67524 3.67772 3.69394 3.69941 3.71859 3.73175 3.75165 3.75532 3.76192 3.76926 3.82838 3.84031 3.95136 4.10143 4.12015 4.23477 4.50571 4.51640 4.78696 4.79064 4.79594 4.82235 4.88522 4.94452 5.12765 5.14245 5.20759 5.21571 5.33262 5.47890 5.47988 5.49606 5.51781 5.54046 5.64491 5.73936 6.15905 6.16753 6.24026 6.25082 6.32578 6.35892 6.42208 6.46904 6.48403 14.39633 49.70096 49.70810 49.73442 49.73992 49.74722 49.77918 66.68108 66.69555 66.70455 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 1.007046 -0.446451 -0.415418 -0.354732 -0.749384 0.612776 0.332085 0.334239 0.336514 0.313797 -0.478927 0.486914 -0.725864 0.505476 0.472777 0.310708 -0.636668 0.349344 -0.620083 0.333331 -0.627404 0.316592 0.343330 1.00000 -2.9697 -0.0233 -2.0123 3.5873 20.6761 -37.0240 -49.7281 4.9662 -2.3146 2.7687 42.7014 -14.9987 -27.7028 4.9662 -2.3146 2.7687 -256.0182 -2.0150 8.7513 39.2176 -47.9302 -59.6731 -7.1919 -1.6345 -40.4468 -4.9930 -473.6282 -324.1293 -250.4301 303.1354 98.6374 9.5016 13.4271 -11.6208 12.1161 -258.9408 -425.7686 -84.2481 70.6966 -55.7177 5.1586 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF35 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9020014 RMSD=1.688e-09 Dipole=-1.1218457,-0.0182226,0.8562033 Quadrupole=31.2221198,-10.1670264,-21.0550934,5.9082399,-1.682857,-0.7543373 PG=C01 [X(B1F3H13O6)] 0 0.069146325 -0.1762757247 -0.413445239 0 0.9727440835 -0.3342813375 -1.4833062098 0 0.3912858588 -1.042743642 0.6376532243 0 0.0277622142 1.1361868491 0.0263288868 0 -1.2958815424 -0.5541557279 -0.9574078044 0 -2.0341827108 -0.9389054142 -0.2734030305 0 2.6760836381 0.2338646442 -1.2912835293 0 3.6531468071 -1.4516376206 1.7564779984 0 1.3110633839 2.6666292226 0.0537285853 0 -6.1871959245 -0.7256700771 0.6300451609 0 3.3437307245 0.6196881348 -0.6839813071 0 3.0038566762 1.5657264115 -0.4480791814 0 -2.9818573315 -1.4522539027 0.5576472386 0 -3.8543705179 -1.0054131596 0.6952062569 0 3.3349951523 0.0283741782 0.1649532511 0 -2.707355965 -1.8694776405 1.3809661321 0 2.242145521 2.8095208473 -0.1707783658 0 2.5263601667 3.6769237553 0.1343781538 0 3.0618139671 -0.7983381407 1.3674879043 0 2.1503458034 -1.1322958077 1.3990351108 0 -5.3561903824 -0.3100695776 0.8848312908 0 -5.5723191428 0.558428289 1.2405671532 0 -1.2651197914 -1.0581722728 -1.780722078 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:.0691,-.1763,-.4134;.9727,-.3343,-1.4833;.3913,-1.0427,.6377;.0278,1.1362,.0263;-1.2959,-.5542,-.9574;-2.0342,-.9389,-.2734;2.6761,.2339,-1.2913;3.6531,-1.4516,1.7565;1.3111,2.6666,.0537;-6.1872,-.7257,.63;3.3437,.6197,-.684;3.0039,1.5657,-.4481;-2.9819,-1.4523,.5576;-3.8544,-1.0054,.6952;3.335,.0284,.165;-2.7074,-1.8695,1.381;2.2421,2.8095,-.1708;2.5264,3.6769,.1344;3.0618,-.7983,1.3675;2.1503,-1.1323,1.399;-5.3562,-.3101,.8848;-5.5723,.5584,1.2406;-1.2651,-1.0582,-1.7807; 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/ CONF35 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 46 659.4073902764 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) -0.0199462653 0.000000 1.409275 0.000000 1.399767 2.310515 0.000000 1.384800 2.309603 2.292074 0.000000 1.517231 2.339140 2.372651 2.361573 0.000000 2.241698 3.297127 2.593011 2.940657 1.077489 0.000000 2.781176 1.805832 3.251281 3.092555 4.063122 4.959645 0.000000 4.379518 4.350775 3.472564 4.778458 5.715202 6.060448 3.617239 0.000000 3.137311 3.388569 3.866058 1.997465 4.265210 4.929256 3.096883 5.034365 0.000000 6.366516 7.475572 6.586123 6.515880 5.145326 4.255491 9.119755 9.931174 8.250074 0.000000 3.380777 2.677789 3.636939 3.430300 4.793608 5.614244 0.981544 3.215893 2.977570 9.714691 0.000000 3.412960 2.967683 3.848176 3.044126 4.820899 5.628990 1.610057 3.792906 2.080708 9.533535 1.032547 0.000000 3.446703 4.588488 3.398852 4.005014 2.438132 1.360977 6.186585 6.742438 5.970620 3.287455 6.771089 6.778530 0.000000 4.160596 5.338293 4.246211 4.483838 3.079064 2.062937 6.937491 7.595277 6.370015 2.350442 7.507048 7.413039 0.989883 0.000000 3.322980 2.903189 3.167990 3.490595 4.800422 5.473194 1.611526 2.196499 3.327020 9.563316 1.034610 1.687872 6.499930 7.282641 0.000000 3.714271 4.909585 3.292049 4.283682 3.031555 2.013967 6.367605 6.385264 6.203670 3.739180 6.861166 6.911149 0.962954 1.591388 6.449072 0.000000 3.700783 3.635602 4.349619 2.782515 4.944769 5.687549 2.842154 4.884948 0.968367 9.175657 2.504443 1.484629 6.781116 7.243698 3.006961 6.985593 0.000000 4.602734 4.595693 5.204526 3.565110 5.805477 6.501593 3.729556 5.495725 1.582449 9.775202 3.268715 2.241520 7.538440 7.934263 3.737210 7.727117 0.962438 0.000000 3.537618 3.564630 2.779229 3.840126 4.945126 5.355508 2.878072 0.963218 4.098425 9.278647 2.509741 2.981349 6.132651 6.951867 1.484645 5.867780 4.006840 4.672819 0.000000 2.920694 3.214260 1.918857 3.396424 4.214683 4.510513 3.062778 1.577389 4.116561 8.382797 2.971964 3.379295 5.210549 6.047156 2.067246 4.913352 4.243897 4.986917 0.971235 0.000000 5.580117 6.757520 5.799258 5.640535 4.465370 3.573888 8.339590 9.123108 7.348724 0.963437 8.888996 8.670966 2.655013 1.665810 8.727513 3.113555 8.281356 8.865320 8.445955 7.568920 0.000000 5.924667 7.145227 6.204179 5.759261 4.935267 4.129470 8.634336 9.455990 7.296167 1.549103 9.121600 8.798691 3.349584 2.386287 8.987667 3.757985 8.253797 8.748558 8.741006 7.907162 0.963093 0.000000 2.104152 2.370761 2.931289 3.122850 0.965829 1.696376 4.176361 6.070910 4.886315 5.490828 5.025889 5.185069 2.927535 3.582907 5.111486 3.568548 5.463687 6.361137 5.357340 4.667093 4.939807 5.503958 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:.0458,.0607,.4676;.9825,.1296,1.5183;.0894,1.2234,-.3104;.2444,-1.0634,-.3164;-1.3176,-.0358,1.1262;-2.175,.3396,.5923;2.7449,.0307,1.1375;3.0871,2.6364,-1.3479;1.8136,-2.2027,-.7951;-6.2513,-.5562,-.2386;3.4254,-.0205,.432;3.2733,-.9219,-.048;-3.2756,.8274,-.0425;-4.0432,.2483,-.2779;3.2215,.7564,-.2201;-3.1649,1.4979,-.7247;2.7694,-2.1865,-.6404;3.2029,-2.8555,-1.1797;2.6809,1.7879,-1.1409;1.7203,1.9044,-1.0579;-5.3759,-.6917,-.6174;-5.4337,-1.4609,-1.194;-1.3245,.2264,2.0558; 1.4593091 0.3652951 0.3390690 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= 1.73D-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 -783.902001382515 -783.902001383 1 7.815331813879e+02 -3.165529108273e+03 9.407064814915e+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. PT949S Wed Jun 28 08:55:54 2023 -24.79727 -24.78915 -24.78554 -19.34149 -19.32424 -19.29446 -19.29229 -19.28832 -19.27939 -7.01500 -1.35141 -1.30902 -1.30286 -1.24766 -1.22112 -1.18335 -1.17899 -1.17852 -1.16362 -0.75131 -0.74709 -0.74506 -0.73419 -0.70897 -0.70716 -0.70553 -0.68938 -0.67862 -0.65154 -0.64853 -0.60361 -0.59136 -0.56970 -0.56053 -0.55814 -0.55376 -0.54417 -0.53790 -0.53567 -0.52682 -0.51500 -0.50669 -0.48968 -0.48755 -0.48596 -0.47105 -0.13544 -0.12034 -0.10158 -0.10017 -0.08067 -0.06045 -0.04945 -0.03759 -0.02143 -0.01832 -0.00406 -0.00114 0.00472 0.01366 0.01545 0.01694 0.02520 0.03539 0.03915 0.04989 0.05078 0.05881 0.06268 0.07029 0.07470 0.07969 0.08503 0.09240 0.09541 0.09998 0.10822 0.11800 0.12431 0.12682 0.12791 0.13939 0.15760 0.15919 0.16222 0.16955 0.17581 0.18405 0.19452 0.20544 0.20807 0.22092 0.22663 0.23813 0.24672 0.25942 0.27515 0.29893 0.33406 0.34564 0.34830 0.36073 0.36347 0.37055 0.37610 0.38204 0.39000 0.39708 0.40220 0.41796 0.42629 0.44029 0.44481 0.46133 0.46536 0.48513 0.49567 0.50916 0.51961 0.62849 0.76349 0.76935 0.78656 0.78921 0.81137 0.81583 0.83258 0.83530 0.84804 0.86306 0.86433 0.87245 0.88979 0.89058 0.90254 0.91213 0.92446 0.93503 0.95050 1.01519 1.06207 1.08453 1.11410 1.11684 1.12223 1.13359 1.14250 1.15376 1.18107 1.18977 1.20185 1.22905 1.23755 1.25631 1.26333 1.27201 1.28134 1.29052 1.29202 1.29466 1.31332 1.31372 1.32788 1.33560 1.34469 1.36400 1.38121 1.39490 1.40086 1.42838 1.44485 1.47439 1.48007 1.50547 1.54534 1.56371 1.58096 1.60428 1.65957 1.70572 1.72590 1.75610 1.77633 1.83180 1.84224 1.85982 1.86831 1.87322 1.88511 1.92254 1.93821 1.96480 1.98873 2.03697 2.05829 2.09184 2.10350 2.13669 2.13912 2.18423 2.20072 2.21191 2.24293 2.26592 2.32935 2.34051 2.34940 2.42679 2.45875 2.51219 2.51846 2.54937 2.58814 2.59264 2.67320 2.70849 2.92203 2.95390 2.98188 2.98565 2.99361 2.99441 3.02011 3.02694 3.07167 3.08736 3.09138 3.11768 3.13597 3.16542 3.18858 3.20286 3.30950 3.44609 3.54365 3.55805 3.56871 3.57622 3.60780 3.63076 3.64986 3.66157 3.66583 3.67524 3.67772 3.69394 3.69941 3.71859 3.73175 3.75165 3.75532 3.76192 3.76926 3.82838 3.84031 3.95136 4.10143 4.12015 4.23477 4.50571 4.51640 4.78696 4.79064 4.79594 4.82235 4.88522 4.94452 5.12765 5.14245 5.20759 5.21571 5.33262 5.47890 5.47988 5.49606 5.51781 5.54046 5.64491 5.73936 6.15905 6.16753 6.24026 6.25082 6.32578 6.35892 6.42208 6.46904 6.48403 14.39633 49.70096 49.70810 49.73442 49.73992 49.74722 49.77918 66.68108 66.69555 66.70455 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 1.007046 -0.446451 -0.415418 -0.354732 -0.749384 0.612776 0.332085 0.334239 0.336514 0.313797 -0.478927 0.486914 -0.725864 0.505476 0.472777 0.310708 -0.636668 0.349344 -0.620083 0.333331 -0.627404 0.316592 0.343330 1.00000 -2.9697 -0.0233 -2.0123 3.5873 20.6761 -37.0240 -49.7281 4.9662 -2.3146 2.7687 42.7014 -14.9987 -27.7028 4.9662 -2.3146 2.7687 -256.0182 -2.0150 8.7513 39.2176 -47.9302 -59.6731 -7.1919 -1.6345 -40.4468 -4.9930 -473.6282 -324.1293 -250.4301 303.1354 98.6374 9.5016 13.4271 -11.6208 12.1161 -258.9408 -425.7686 -84.2481 70.6966 -55.7177 5.1586 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF35 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9020014 RMSD=1.688e-09 Dipole=-1.1218457,-0.0182226,0.8562033 Quadrupole=31.2221198,-10.1670264,-21.0550934,5.9082399,-1.682857,-0.7543373 PG=C01 [X(B1F3H13O6)] 0 0.069146325 -0.1762757247 -0.413445239 0 0.9727440835 -0.3342813375 -1.4833062098 0 0.3912858588 -1.042743642 0.6376532243 0 0.0277622142 1.1361868491 0.0263288868 0 -1.2958815424 -0.5541557279 -0.9574078044 0 -2.0341827108 -0.9389054142 -0.2734030305 0 2.6760836381 0.2338646442 -1.2912835293 0 3.6531468071 -1.4516376206 1.7564779984 0 1.3110633839 2.6666292226 0.0537285853 0 -6.1871959245 -0.7256700771 0.6300451609 0 3.3437307245 0.6196881348 -0.6839813071 0 3.0038566762 1.5657264115 -0.4480791814 0 -2.9818573315 -1.4522539027 0.5576472386 0 -3.8543705179 -1.0054131596 0.6952062569 0 3.3349951523 0.0283741782 0.1649532511 0 -2.707355965 -1.8694776405 1.3809661321 0 2.242145521 2.8095208473 -0.1707783658 0 2.5263601667 3.6769237553 0.1343781538 0 3.0618139671 -0.7983381407 1.3674879043 0 2.1503458034 -1.1322958077 1.3990351108 0 -5.3561903824 -0.3100695776 0.8848312908 0 -5.5723191428 0.558428289 1.2405671532 0 -1.2651197914 -1.0581722728 -1.780722078 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:.0691,-.1763,-.4134;.9727,-.3343,-1.4833;.3913,-1.0427,.6377;.0278,1.1362,.0263;-1.2959,-.5542,-.9574;-2.0342,-.9389,-.2734;2.6761,.2339,-1.2913;3.6531,-1.4516,1.7565;1.3111,2.6666,.0537;-6.1872,-.7257,.63;3.3437,.6197,-.684;3.0039,1.5657,-.4481;-2.9819,-1.4523,.5576;-3.8544,-1.0054,.6952;3.335,.0284,.165;-2.7074,-1.8695,1.381;2.2421,2.8095,-.1708;2.5264,3.6769,.1344;3.0618,-.7983,1.3675;2.1503,-1.1323,1.399;-5.3562,-.3101,.8848;-5.5723,.5584,1.2406;-1.2651,-1.0582,-1.7807; 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/ CONF35 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 46 659.4073902764 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) -0.0199462653 0.000000 1.409275 0.000000 1.399767 2.310515 0.000000 1.384800 2.309603 2.292074 0.000000 1.517231 2.339140 2.372651 2.361573 0.000000 2.241698 3.297127 2.593011 2.940657 1.077489 0.000000 2.781176 1.805832 3.251281 3.092555 4.063122 4.959645 0.000000 4.379518 4.350775 3.472564 4.778458 5.715202 6.060448 3.617239 0.000000 3.137311 3.388569 3.866058 1.997465 4.265210 4.929256 3.096883 5.034365 0.000000 6.366516 7.475572 6.586123 6.515880 5.145326 4.255491 9.119755 9.931174 8.250074 0.000000 3.380777 2.677789 3.636939 3.430300 4.793608 5.614244 0.981544 3.215893 2.977570 9.714691 0.000000 3.412960 2.967683 3.848176 3.044126 4.820899 5.628990 1.610057 3.792906 2.080708 9.533535 1.032547 0.000000 3.446703 4.588488 3.398852 4.005014 2.438132 1.360977 6.186585 6.742438 5.970620 3.287455 6.771089 6.778530 0.000000 4.160596 5.338293 4.246211 4.483838 3.079064 2.062937 6.937491 7.595277 6.370015 2.350442 7.507048 7.413039 0.989883 0.000000 3.322980 2.903189 3.167990 3.490595 4.800422 5.473194 1.611526 2.196499 3.327020 9.563316 1.034610 1.687872 6.499930 7.282641 0.000000 3.714271 4.909585 3.292049 4.283682 3.031555 2.013967 6.367605 6.385264 6.203670 3.739180 6.861166 6.911149 0.962954 1.591388 6.449072 0.000000 3.700783 3.635602 4.349619 2.782515 4.944769 5.687549 2.842154 4.884948 0.968367 9.175657 2.504443 1.484629 6.781116 7.243698 3.006961 6.985593 0.000000 4.602734 4.595693 5.204526 3.565110 5.805477 6.501593 3.729556 5.495725 1.582449 9.775202 3.268715 2.241520 7.538440 7.934263 3.737210 7.727117 0.962438 0.000000 3.537618 3.564630 2.779229 3.840126 4.945126 5.355508 2.878072 0.963218 4.098425 9.278647 2.509741 2.981349 6.132651 6.951867 1.484645 5.867780 4.006840 4.672819 0.000000 2.920694 3.214260 1.918857 3.396424 4.214683 4.510513 3.062778 1.577389 4.116561 8.382797 2.971964 3.379295 5.210549 6.047156 2.067246 4.913352 4.243897 4.986917 0.971235 0.000000 5.580117 6.757520 5.799258 5.640535 4.465370 3.573888 8.339590 9.123108 7.348724 0.963437 8.888996 8.670966 2.655013 1.665810 8.727513 3.113555 8.281356 8.865320 8.445955 7.568920 0.000000 5.924667 7.145227 6.204179 5.759261 4.935267 4.129470 8.634336 9.455990 7.296167 1.549103 9.121600 8.798691 3.349584 2.386287 8.987667 3.757985 8.253797 8.748558 8.741006 7.907162 0.963093 0.000000 2.104152 2.370761 2.931289 3.122850 0.965829 1.696376 4.176361 6.070910 4.886315 5.490828 5.025889 5.185069 2.927535 3.582907 5.111486 3.568548 5.463687 6.361137 5.357340 4.667093 4.939807 5.503958 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:.0458,.0607,.4676;.9825,.1296,1.5183;.0894,1.2234,-.3104;.2444,-1.0634,-.3164;-1.3176,-.0358,1.1262;-2.175,.3396,.5923;2.7449,.0307,1.1375;3.0871,2.6364,-1.3479;1.8136,-2.2027,-.7951;-6.2513,-.5562,-.2386;3.4254,-.0205,.432;3.2733,-.9219,-.048;-3.2756,.8274,-.0425;-4.0432,.2483,-.2779;3.2215,.7564,-.2201;-3.1649,1.4979,-.7247;2.7694,-2.1865,-.6404;3.2029,-2.8555,-1.1797;2.6809,1.7879,-1.1409;1.7203,1.9044,-1.0579;-5.3759,-.6917,-.6174;-5.4337,-1.4609,-1.194;-1.3245,.2264,2.0558; 1.4593091 0.3652951 0.3390690 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= 5.90D-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= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907496935655 -783.925587149583 -0.018090213927 -783.943832852764 -0.018245703181 -783.944034341494 -0.000201488730 -783.944045526186 -0.000011184692 -783.944046474414 -0.000000948228 -783.944046517366 -0.000000042953 -783.944046524981 -0.000000007615 -783.944046525016 -0.000000000035 -783.944046525 9 7.814106251118e+02 -3.165660876952e+03 9.409187613039e+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. PT868.900S Wed Jun 28 08:57:47 2023 -24.79455 -24.78639 -24.78319 -19.34061 -19.32254 -19.29338 -19.29158 -19.28821 -19.27874 -7.00384 -1.34667 -1.30504 -1.29900 -1.24569 -1.21886 -1.18142 -1.17786 -1.17676 -1.16215 -0.74871 -0.74406 -0.74320 -0.73192 -0.70674 -0.70523 -0.70441 -0.68771 -0.67499 -0.64796 -0.64495 -0.60262 -0.59024 -0.56786 -0.55915 -0.55645 -0.55256 -0.54363 -0.53727 -0.53427 -0.52592 -0.51385 -0.50624 -0.48955 -0.48833 -0.48624 -0.47157 -0.13549 -0.12036 -0.10164 -0.10067 -0.08097 -0.06164 -0.05047 -0.03873 -0.02299 -0.01953 -0.00553 -0.00361 0.00214 0.01164 0.01440 0.01626 0.02391 0.03134 0.03628 0.04603 0.04763 0.05651 0.05869 0.06786 0.07240 0.07677 0.08171 0.08698 0.09130 0.09340 0.10076 0.10998 0.11931 0.12103 0.12201 0.13329 0.14855 0.15434 0.15541 0.16673 0.16855 0.17927 0.18763 0.18921 0.20566 0.20915 0.21501 0.22823 0.23665 0.23769 0.25417 0.27653 0.29888 0.30543 0.31031 0.32599 0.33418 0.34705 0.35394 0.35524 0.35974 0.36428 0.37093 0.37378 0.38532 0.39005 0.39565 0.40227 0.41147 0.41412 0.43627 0.44444 0.45770 0.47153 0.48300 0.49590 0.49813 0.51516 0.52269 0.53663 0.54692 0.56030 0.56282 0.57216 0.57944 0.59244 0.60601 0.61161 0.62210 0.64710 0.66740 0.67443 0.68244 0.68639 0.69627 0.70860 0.73017 0.73454 0.74449 0.74846 0.77066 0.78547 0.79711 0.81476 0.82147 0.83588 0.83884 0.85301 0.86491 0.86607 0.87914 0.88816 0.90682 0.90974 0.91449 0.92164 0.93328 0.93508 0.95728 0.96498 0.97331 0.98811 0.99666 0.99857 1.00240 1.01484 1.02302 1.02650 1.04171 1.04772 1.05753 1.06547 1.06819 1.07938 1.08098 1.09936 1.11210 1.12910 1.13785 1.14488 1.15979 1.16795 1.16959 1.18234 1.19116 1.19701 1.19807 1.21612 1.22273 1.23579 1.23751 1.24395 1.26970 1.27523 1.27930 1.29755 1.30347 1.30443 1.34049 1.34417 1.35157 1.35869 1.36865 1.38243 1.39837 1.40513 1.41716 1.43006 1.43846 1.45122 1.47209 1.47616 1.49033 1.49467 1.51398 1.53142 1.54128 1.55446 1.57586 1.58317 1.61388 1.62489 1.64259 1.65635 1.68274 1.69110 1.69732 1.77289 1.79015 1.80881 1.85672 1.88387 1.89774 1.93543 1.95106 2.03343 2.05656 2.09017 2.09906 2.12104 2.13103 2.15160 2.16950 2.20128 2.34842 2.41855 2.45939 2.47686 2.53646 2.55247 2.57049 2.58891 2.60571 2.62202 2.63388 2.66424 2.67446 2.67949 2.71558 2.75863 2.80689 2.83163 2.84850 2.89269 2.90521 2.91905 2.98360 3.00615 3.01356 3.03128 3.04020 3.10641 3.12028 3.13145 3.13719 3.14070 3.15874 3.16669 3.19330 3.19841 3.21644 3.23244 3.24021 3.24648 3.26211 3.27207 3.28642 3.29444 3.30683 3.31473 3.34497 3.36915 3.39014 3.39807 3.42151 3.47491 3.55553 3.61732 3.62676 3.64877 3.66394 3.68459 3.78567 3.80316 3.80650 3.81880 3.85295 3.87436 3.88659 3.90215 3.92185 3.93423 3.96727 3.98475 4.04031 4.06047 4.11061 4.13486 4.14813 4.15638 4.16550 4.20673 4.21263 4.39234 4.41529 4.44357 4.46589 4.48988 4.49896 4.51675 4.52688 4.53848 4.57271 4.58330 4.59988 4.61380 4.63250 4.64012 4.64243 4.64481 4.65312 4.69091 4.74456 4.75799 4.77593 4.79215 4.82223 4.83302 4.83859 4.84853 4.87491 4.87710 4.90464 4.91460 4.93351 4.93991 4.94941 4.98585 4.99181 5.01316 5.02808 5.05277 5.06755 5.07427 5.09028 5.09190 5.10348 5.11699 5.12670 5.13226 5.14429 5.16942 5.18495 5.20336 5.23473 5.24012 5.27252 5.29956 5.30944 5.31502 5.32481 5.32736 5.34540 5.37066 5.37479 5.40826 5.43278 5.43707 5.44294 5.45459 5.47965 5.49696 5.55898 5.61066 5.61461 5.63169 5.64678 5.66185 5.69445 5.72900 5.73330 5.78348 6.03014 6.25167 6.29810 6.32521 6.39220 6.42637 6.44259 6.50415 6.50873 6.51474 6.51640 6.52984 6.54628 6.55049 6.58922 6.60232 6.62922 6.64570 6.66712 6.73928 6.74905 6.77238 6.79408 6.81679 6.85825 6.86954 6.87559 6.88281 6.89033 6.90138 6.90822 6.94370 6.97482 7.02221 7.03624 7.09814 7.21386 7.22078 7.28792 7.31955 7.33180 7.55090 7.89547 7.90554 14.18479 14.18516 14.20288 14.20594 14.21438 14.22322 14.22571 14.24561 14.24801 14.26905 14.28203 14.29068 14.30205 14.31071 14.32624 14.35356 14.35470 14.46189 14.53174 14.53858 14.54239 14.56368 14.60320 14.67024 14.78959 14.80615 14.88702 14.90707 14.91892 14.94966 15.87266 19.20584 19.21277 19.21530 19.22195 19.24216 19.25331 19.27415 19.27703 19.35037 19.37433 19.40006 19.41719 19.47426 19.48617 19.50461 49.81246 49.82931 49.86741 49.87498 49.90002 49.97144 66.84394 66.92832 66.95262 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 1.184115 -0.393482 -0.484427 -0.376448 -0.837756 0.654358 0.323066 0.274511 0.323564 0.253333 -0.562489 0.538145 -0.656160 0.475949 0.551504 0.241738 -0.566236 0.277233 -0.584686 0.333679 -0.498640 0.254368 0.274759 1.00000 -2.8116 -0.0475 -1.9071 3.3977 20.8500 -37.1211 -49.4145 4.5739 -2.3925 2.6125 42.7452 -15.2259 -27.5193 4.5739 -2.3925 2.6125 -246.0747 -2.3014 8.9231 38.8246 -46.3224 -57.7627 -6.5656 -1.3738 -39.4966 -5.2859 -493.9105 -327.2766 -249.0520 289.6139 92.9474 7.3078 12.9515 -11.6728 11.6968 -261.1921 -424.1159 -85.0017 68.2473 -54.6753 5.5911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF35 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9440465 RMSD=6.397e-09 Dipole=-1.064361,-0.0076526,0.808703 Quadrupole=31.1204608,-10.242277,-20.8781837,6.224645,-1.6821849,-0.8018224 PG=C01 [X(B1F3H13O6)] 0 0.069146325 -0.1762757247 -0.413445239 0 0.9727440835 -0.3342813375 -1.4833062098 0 0.3912858588 -1.042743642 0.6376532243 0 0.0277622142 1.1361868491 0.0263288868 0 -1.2958815424 -0.5541557279 -0.9574078044 0 -2.0341827108 -0.9389054142 -0.2734030305 0 2.6760836381 0.2338646442 -1.2912835293 0 3.6531468071 -1.4516376206 1.7564779984 0 1.3110633839 2.6666292226 0.0537285853 0 -6.1871959245 -0.7256700771 0.6300451609 0 3.3437307245 0.6196881348 -0.6839813071 0 3.0038566762 1.5657264115 -0.4480791814 0 -2.9818573315 -1.4522539027 0.5576472386 0 -3.8543705179 -1.0054131596 0.6952062569 0 3.3349951523 0.0283741782 0.1649532511 0 -2.707355965 -1.8694776405 1.3809661321 0 2.242145521 2.8095208473 -0.1707783658 0 2.5263601667 3.6769237553 0.1343781538 0 3.0618139671 -0.7983381407 1.3674879043 0 2.1503458034 -1.1322958077 1.3990351108 0 -5.3561903824 -0.3100695776 0.8848312908 0 -5.5723191428 0.558428289 1.2405671532 0 -1.2651197914 -1.0581722728 -1.780722078