Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF104 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:-.6307,.1937,.0359;-.6082,-1.1475,-.2449;-.4146,.4656,1.3782;.3657,.8668,-.7288;-1.9606,.7369,-.3862;-2.8166,.0151,-.7067;1.8741,.5993,-.5159;1.4786,.3069,2.4279;4.3948,2.8081,-1.5641;-3.6229,-3.7361,.3807;2.7971,.4412,-.1683;3.4781,1.0972,-.5399;-3.6972,-.7668,-1.0279;-3.5597,-1.6459,-.5579;2.7424,.4442,.8658;-3.7245,-.9248,-1.9778;4.5813,2.0267,-1.036;5.3766,1.6256,-1.3991;2.4336,.3789,2.3023;2.7533,1.048,2.9141;-3.1485,-2.911,.2591;-2.2099,-3.0861,.3645;-2.267,1.5131,.0952; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141289/Gau-15202.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141289/" 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/ CONF104 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 4 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 1.3705 1.3864 1.425 1.4973 1.5467 1.1647 0.9634 1.2206 0.9989 0.9658 0.9613 0.9595 1.0159 1.0355 1.5256 1.0063 0.9633 1.5611 1.4707 0.9619 0.9614 0.9606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 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 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 112.8152 109.9272 108.1678 108.5417 109.8898 107.3583 121.7577 120.3693 115.7173 113.7627 112.952 107.3531 113.5052 109.7597 112.648 108.7242 122.2509 106.9748 117.8103 109.7479 107.3367 121.3895 129.2719 108.2027 117.5509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 8 20 1 1 22 8 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.4215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.6756 178.0732 171.3262 170.7255 180.0347 181.844 175.533 178.8908 177.9608 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -65.1134 58.7097 177.4476 9.5215 152.71 -114.0324 29.1561 128.1025 -88.709 -164.1559 -41.3177 27.2665 -93.6768 -116.1678 122.8889 8.3791 -128.7709 -115.075 107.775 13.0494 -111.6881 137.9351 13.1976 172.0281 -34.9686 -66.1158 86.8875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 651.9029699612 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= 3.22D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 59 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00097 0.00155 0.00181 0.00244 0.00340 0.00450 0.00610 0.00629 0.01060 0.01226 0.01428 0.01675 0.02054 0.02386 0.02416 0.02617 0.02755 0.02923 0.03118 0.03455 0.04109 0.04462 0.04629 0.05135 0.06028 0.07374 0.07800 0.08438 0.09909 0.11124 0.11609 0.11854 0.11886 0.12752 0.13250 0.13642 0.14615 0.14990 0.15880 0.15978 0.17640 0.20743 0.24364 0.26007 0.32444 0.38205 0.39601 0.41755 0.43207 0.46051 0.47393 0.48316 0.54067 0.54766 0.54808 0.55127 0.55480 0.56265 0.56994 0.58424 0.91514 1.67593 -3.65586304e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.61647 2.64713 2.68223 2.84580 3.07944 2.13329 1.82354 2.42228 1.87343 1.83727 1.82094 1.81942 1.91167 1.96600 2.93074 1.89440 1.82209 3.03453 2.76749 1.82162 1.82113 1.82717 1.95957 1.91597 1.91656 1.91804 1.87374 1.87781 2.19158 2.07580 1.98709 1.97717 1.95861 1.87822 1.98083 1.93654 2.04094 1.90702 2.22918 1.88190 2.17036 1.92060 1.89716 2.16749 2.23943 1.88663 1.91951 3.09874 2.86760 3.15592 2.91647 2.98172 3.11551 3.13558 3.06580 3.15813 3.18595 -1.47768 0.68570 2.72053 -0.44566 1.95561 -2.58062 -0.17935 1.63894 -2.24298 -2.43405 -0.30762 0.29570 -1.90654 -2.08780 1.99314 1.25893 -1.96061 -0.90150 2.16214 0.03521 2.30090 2.16867 -1.84883 2.36525 0.04216 -1.69719 2.26291 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00003 -0.00004 0.00005 0.00036 -0.00012 0.00000 0.00015 -0.00004 -0.00000 -0.00000 -0.00001 0.00003 0.00000 -0.00008 -0.00002 -0.00000 0.00008 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00007 -0.00004 -0.00002 -0.00005 0.00004 0.00006 -0.00001 -0.00001 0.00004 -0.00005 -0.00002 0.00001 0.00003 0.00006 -0.00000 -0.00005 0.00004 -0.00011 0.00004 -0.00001 0.00005 -0.00001 0.00006 0.00003 0.00008 0.00004 0.00013 0.00015 0.00015 0.00020 0.00008 0.00023 0.00011 0.00021 0.00009 0.00023 0.00007 -0.00009 -0.00017 -0.00000 -0.00008 0.00044 0.00005 0.00055 0.00015 -0.00013 -0.00008 -0.00023 -0.00018 0.00002 -0.00001 0.00010 0.00007 0.00002 0.00003 0.00001 -0.00007 -0.00012 0.00007 -0.00000 -0.00007 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00011 0.00000 0.00000 0.00001 0.00004 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00003 -0.00002 0.00006 0.00007 0.00007 0.00000 -0.00000 -0.00001 -0.00005 -0.00011 -0.00001 -0.00003 -0.00000 0.00001 -0.00002 -0.00000 -0.00005 0.00009 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00005 0.00000 -0.00000 0.00007 0.00001 0.00004 -0.00005 0.00018 0.00015 0.00018 0.00009 0.00037 0.00009 0.00037 0.00009 0.00037 -0.00012 -0.00016 0.00003 0.00018 -0.00024 -0.00009 -0.00031 -0.00059 -0.00029 -0.00058 0.00002 -0.00008 0.00003 -0.00007 0.00018 0.00004 -0.00003 -0.00018 0.00003 0.00000 -0.00004 -0.00002 0.00024 -0.00005 -0.00000 0.00008 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00009 0.00004 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00004 -0.00004 0.00006 0.00006 0.00001 -0.00003 -0.00003 -0.00007 -0.00001 -0.00005 -0.00002 -0.00004 0.00004 -0.00004 -0.00004 0.00001 -0.00002 0.00015 -0.00001 -0.00002 0.00004 -0.00012 0.00005 -0.00007 0.00005 -0.00001 0.00012 0.00003 0.00013 -0.00001 0.00031 0.00029 0.00033 0.00029 0.00045 0.00032 0.00048 0.00030 0.00046 0.00011 -0.00009 -0.00006 0.00001 -0.00024 -0.00017 0.00013 -0.00054 0.00025 -0.00042 -0.00011 -0.00016 -0.00020 -0.00025 0.00021 0.00003 0.00007 -0.00010 2.61650 2.64714 2.68219 2.84578 3.07968 2.13324 1.82353 2.42236 1.87341 1.83727 1.82094 1.81941 1.91168 1.96600 2.93077 1.89438 1.82209 3.03462 2.76753 1.82161 1.82112 1.82716 1.95956 1.91597 1.91652 1.91803 1.87375 1.87785 2.19154 2.07586 1.98715 1.97718 1.95858 1.87819 1.98076 1.93653 2.04089 1.90700 2.22914 1.88193 2.17032 1.92056 1.89717 2.16747 2.23958 1.88661 1.91949 3.09878 2.86747 3.15597 2.91640 2.98177 3.11549 3.13571 3.06583 3.15826 3.18594 -1.47737 0.68599 2.72086 -0.44537 1.95607 -2.58030 -0.17887 1.63924 -2.24251 -2.43394 -0.30772 0.29564 -1.90653 -2.08805 1.99296 1.25906 -1.96116 -0.90125 2.16172 0.03510 2.30074 2.16847 -1.84908 2.36545 0.04220 -1.69712 2.26281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001023 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.179967e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 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 1.3846 1.4008 1.4194 1.5059 1.6296 1.1289 0.965 1.2818 0.9914 0.9722 0.9636 0.9628 1.0116 1.0404 1.5509 1.0025 0.9642 1.6058 1.4645 0.964 0.9637 0.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 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 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 112.275 109.7767 109.8106 109.8955 107.3571 107.5906 125.5685 118.9346 113.8516 113.2835 112.2202 107.6142 113.4931 110.9555 116.9371 109.2642 127.7226 107.8247 124.3524 110.0424 108.6993 124.188 128.31 108.0959 109.9798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 4 11 13 11 5 4 11 13 6 7 12 14 15 6 7 12 14 13 11 17 21 19 13 11 17 21 22 8 20 1 1 22 8 20 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.3012 180.8208 167.1015 170.8398 178.5054 179.6557 175.6575 180.9476 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -84.665 39.2876 155.875 -25.5343 112.0484 -147.8587 -10.276 93.9041 -128.5131 -139.4611 -17.6256 16.9423 -109.237 -119.6223 114.1984 72.1314 -112.335 -51.6522 123.8814 2.0175 131.8318 124.2556 -105.9301 135.5186 2.4157 -97.2416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0192546105 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:-.6307,.1937,.0359;-.6082,-1.1475,-.2449;-.4146,.4656,1.3782;.3657,.8668,-.7288;-1.9606,.7369,-.3863;-2.8166,.0151,-.7067;1.8741,.5993,-.5159;1.4786,.3068,2.4279;4.3948,2.8081,-1.5641;-3.6229,-3.7361,.3807;2.7971,.4412,-.1683;3.4781,1.0972,-.5398;-3.6972,-.7668,-1.0279;-3.5597,-1.6459,-.5579;2.7423,.4442,.8658;-3.7245,-.9248,-1.9778;4.5813,2.0267,-1.036;5.3766,1.6256,-1.3991;2.4336,.3789,2.3023;2.7533,1.048,2.9141;-3.1485,-2.911,.2591;-2.2099,-3.0861,.3645;-2.2671,1.5131,.0952; 0.000000 1.370486 0.000000 1.386440 2.296522 0.000000 1.424971 2.289099 2.282377 0.000000 1.497302 2.323747 2.361491 2.354902 0.000000 2.315558 2.538094 3.212339 3.294369 1.164707 0.000000 2.596685 3.047389 2.973821 1.546676 3.839303 4.730800 0.000000 3.191132 3.689694 2.170602 3.393672 4.464551 5.325384 2.984593 0.000000 5.886457 6.512841 6.105307 4.549764 6.787341 7.780807 3.511610 5.540397 0.000000 4.951339 4.022498 5.379805 6.190816 4.833152 3.987971 7.058070 6.823621 10.530525 0.000000 3.442720 3.758444 3.564702 2.531224 4.771796 5.655539 0.998880 2.914844 3.178528 7.679013 0.000000 4.246146 4.671566 4.385324 3.126684 5.452761 6.389249 1.679685 3.664677 2.194688 8.638975 1.015934 0.000000 3.384975 3.209366 4.252451 4.389192 2.385107 1.220626 5.759147 6.315414 8.862744 3.287358 6.661392 7.429531 0.000000 3.509428 3.009590 4.254215 4.663829 2.874799 1.825697 5.879517 6.173561 9.171951 2.292151 6.701975 7.553509 1.006327 0.000000 3.482612 3.872119 3.198351 2.893113 4.875515 5.793009 1.639238 2.013921 3.771356 7.630595 1.035529 1.715696 6.820595 6.790511 0.000000 3.857239 3.572659 4.914395 4.636773 2.899320 1.823048 5.983709 6.928191 8.945954 3.670949 6.904492 7.618039 0.963328 1.600965 7.195888 0.000000 5.627928 6.134545 5.764083 4.383091 6.699398 7.673633 3.104363 4.958122 0.961330 10.125508 2.539733 1.525551 8.737152 8.943868 3.082719 8.864878 0.000000 6.340048 6.696238 6.526610 5.112147 7.459820 8.378626 3.755074 5.619499 1.545717 10.625687 3.093770 2.149805 9.391197 9.553367 3.669433 9.469402 0.961859 0.000000 3.815777 4.250938 2.995613 3.701616 5.163786 6.062232 2.881647 0.965841 4.969546 7.570076 2.497942 3.112033 7.070302 6.942593 1.470748 7.611893 4.297952 4.890396 0.000000 4.523800 5.108733 3.568465 4.359420 5.762761 6.723155 3.569213 1.552557 5.083966 8.364270 3.141823 3.529518 7.774429 7.691917 2.135463 8.353730 4.461262 5.081243 0.961360 0.000000 4.003553 3.133208 4.486391 5.253276 3.890326 3.099136 6.176503 6.038901 9.640195 0.959517 6.838850 7.785600 2.560286 1.561077 6.806405 3.046318 9.263275 9.798306 6.793910 7.586397 0.000000 3.655002 2.587473 4.106690 4.842961 3.903960 3.336567 5.571038 5.419836 9.059988 1.555376 6.147836 7.118373 3.087081 2.178719 6.102362 3.528642 8.615291 9.103028 6.109229 6.944348 0.960568 0.000000 2.102867 3.153757 2.484884 2.833368 0.963432 1.785794 4.284565 4.574544 6.986483 5.428983 5.183024 5.795112 2.916244 3.475156 5.179818 3.516408 6.960145 7.789123 5.315392 5.776360 4.513983 4.607375 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:.5428,-.1749,.3772;1.0513,.1807,-.8448;.1864,.9194,1.1504;-.6056,-1.0005,.2038;1.5749,-.9899,1.0931;2.6551,-1.0783,.6667;-1.9006,-.4664,-.4519;-1.5377,2.2005,.838;-5.0361,-1.9996,-.0657;4.8051,1.437,-1.5592;-2.7036,.0495,-.7465;-3.5702,-.4691,-.6359;3.7812,-1.1442,.2003;3.9759,-.3159,-.3372;-2.6946,.9517,-.2383;3.9044,-1.915,-.3641;-4.9267,-1.1565,-.5144;-5.4904,-1.1778,-1.2935;-2.4407,2.201,.4951;-3.0176,2.4893,1.208;4.0539,1.0321,-1.1207;3.2526,1.3444,-1.5484;1.5387,-.9587,2.0553; 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0.000000 1.384574 0.000000 1.400803 2.312931 0.000000 1.419376 2.293810 2.308703 0.000000 1.505931 2.366049 2.342803 2.361018 0.000000 2.277542 2.589906 3.331899 3.023965 1.128888 0.000000 2.713102 3.342877 2.979499 1.629570 3.905983 4.641084 0.000000 2.999002 3.568102 1.883698 3.320211 4.190159 5.167179 2.975865 0.000000 5.988689 6.942919 5.809285 4.880687 6.770393 7.642455 3.693287 5.199025 0.000000 4.713087 3.569481 5.729611 5.422987 4.735737 3.976324 6.576626 7.038710 10.201166 0.000000 3.527059 4.070372 3.502172 2.597843 4.793692 5.579017 0.991379 2.920545 3.255061 7.331714 0.000000 4.272663 4.965790 4.218288 3.197359 5.384055 6.197358 1.662742 3.598172 2.272104 8.205349 1.011613 0.000000 3.387050 3.286787 4.515617 4.032826 2.409966 1.281814 5.630021 6.316029 8.716219 3.319285 6.584333 7.223198 0.000000 3.491504 2.985377 4.667309 4.165414 2.906813 1.888684 5.662393 6.350490 8.989319 2.328614 6.579175 7.305127 1.002472 0.000000 3.470408 4.020124 3.056411 2.927217 4.801572 5.686900 1.639939 2.016415 3.676119 7.443350 1.040364 1.716044 6.766550 6.759798 0.000000 3.997618 3.995071 5.202943 4.366924 2.988332 1.921597 5.946902 6.982813 8.843892 3.815936 6.928662 7.480292 0.964208 1.603886 7.232333 0.000000 5.614741 6.424231 5.541511 4.447444 6.539671 7.356869 3.090311 4.899559 0.963602 9.604484 2.561484 1.550880 8.380271 8.556051 3.136975 8.524509 0.000000 6.388209 7.095283 6.399040 5.160066 7.340506 8.094652 3.760989 5.716567 1.557694 10.132573 3.191412 2.240898 9.053393 9.181970 3.843095 9.148765 0.963958 0.000000 3.678434 4.202437 2.743479 3.676177 4.950951 5.919096 2.873140 0.972241 4.653015 7.668483 2.496490 3.074716 7.056186 7.060387 1.464491 7.666169 4.308560 5.065305 0.000000 4.373570 4.674660 3.413484 4.485560 5.688218 6.608899 3.651420 1.573131 5.344416 7.977309 3.174263 3.767586 7.695649 7.613344 2.158594 8.358070 4.960441 5.627678 0.963699 0.000000 3.877393 2.829446 4.997980 4.516472 3.888497 3.141905 5.735450 6.381652 9.316240 0.962795 6.538069 7.376906 2.592574 1.605805 6.698538 3.100692 8.744203 9.288789 7.004716 7.399861 0.000000 3.287556 2.060064 4.316860 3.970071 3.635500 3.151693 5.051102 5.549544 8.704716 1.562103 5.788377 6.678233 2.994128 2.138818 5.881543 3.620104 8.105824 8.660012 6.143091 6.490616 0.966896 0.000000 2.091470 2.988971 2.366250 3.082647 0.964973 1.751216 4.489046 4.211584 7.097225 5.304081 5.294195 5.852550 2.928927 3.507966 5.148897 3.558894 6.964876 7.823751 5.056044 5.768392 4.541662 4.292759 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:.5794,.3024,.3988;1.2879,.6593,-.7359;-.151,1.3744,.9277;-.2935,-.7763,.1005;1.5307,-.1644,1.4688;2.5314,-.588,1.1629;-1.7862,-.639,-.5386;-1.7415,2.2012,.3487;-5.0047,-1.8165,.8381;4.523,.2262,-2.181;-2.6665,-.2995,-.8432;-3.4337,-.8599,-.4958;3.6748,-1.0196,.7764;3.8631,-.7401,-.1677;-2.7286,.7028,-.5712;3.8379,-1.9656,.8667;-4.6343,-1.7333,-.0475;-5.1803,-2.2558,-.646;-2.6125,2.0714,-.0631;-2.8337,2.8588,-.5728;3.8174,-.1913,-1.6761;3.0059,.3145,-1.8193;1.5833,.4272,2.2293; 1.3752018 0.3632116 0.3448304 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= 2.36D-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 -1.28333151e+00 -6.01413379e-01 -2.71671898e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.004634994 0.002196815 -0.001644686 -0.002056217 -0.007878137 -0.001423055 0.003579861 0.001726933 0.007766190 0.003849306 0.003210157 -0.004068971 -0.001510274 0.001570786 0.000455924 0.002096395 0.000600545 0.000517418 0.001138383 0.000132264 -0.000405003 -0.005346265 -0.000278217 0.000377751 -0.000342597 0.003331451 -0.001351288 -0.001951233 -0.002945065 0.000970004 0.000524518 -0.000612111 0.000011948 -0.001584361 -0.001193152 0.000799091 -0.001649266 -0.001530637 0.000145453 -0.000588747 0.000985422 -0.001149774 0.000497054 0.000268541 -0.001552987 -0.001002879 -0.000283135 -0.001762477 -0.000949929 -0.000977883 0.000877686 0.003293020 -0.000938769 -0.000935512 0.000887210 -0.000796750 -0.000906619 0.001321316 0.001300366 0.002638566 -0.001112680 0.001650978 -0.000328439 0.004610105 -0.000082043 0.000360142 0.000932274 0.000541641 0.000608638 0.007878137 0.002273289 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902353509662 -783.902353986809 -0.000000477148 -783.902353988726 -0.000000001917 -783.902353991987 -0.000000003261 -783.902353992218 -0.000000000231 -783.902353992255 -0.000000000037 -783.902353992 6 7.815400050104e+02 -3.156174309124e+03 9.361288351030e+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) PT16652.200S Wed Jun 28 10:20:27 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 0.972584 -0.384494 -0.393760 -0.397491 -0.767341 0.583315 0.354666 0.331922 0.319883 0.334521 -0.620157 0.545754 -0.642508 0.492472 0.500059 0.316860 -0.606047 0.320924 -0.575422 0.310526 -0.625743 0.319030 0.310446 1.00000 -24.79200 -24.78865 -24.77864 -19.34080 -19.30991 -19.30432 -19.29651 -19.29198 -19.26812 -7.00954 -1.34644 -1.30471 -1.29890 -1.24487 -1.21016 -1.19212 -1.18371 -1.17836 -1.15415 -0.76038 -0.74898 -0.73790 -0.72919 -0.71465 -0.70860 -0.70670 -0.68549 -0.66801 -0.64945 -0.64074 -0.59960 -0.58799 -0.56638 -0.56218 -0.55639 -0.54964 -0.54019 -0.53856 -0.53135 -0.51970 -0.51052 -0.49783 -0.49635 -0.49223 -0.48979 -0.46224 -0.13426 -0.12146 -0.10582 -0.09329 -0.07321 -0.06493 -0.04564 -0.03520 -0.02832 -0.02377 -0.00738 -0.00067 0.00704 0.01126 0.01794 0.02244 0.02685 0.03765 0.04249 0.04857 0.05607 0.05962 0.06610 0.07119 0.07972 0.08023 0.08665 0.08978 0.10009 0.10240 0.10413 0.12039 0.12641 0.13846 0.14221 0.14398 0.14744 0.15720 0.17140 0.17357 0.17626 0.18985 0.19293 0.20252 0.20764 0.21530 0.23004 0.23439 0.24403 0.26530 0.28279 0.30446 0.32248 0.33943 0.34799 0.35103 0.36280 0.37196 0.37543 0.37733 0.38752 0.38952 0.39529 0.40750 0.42346 0.43471 0.44469 0.45064 0.47709 0.48510 0.51067 0.51425 0.52810 0.64637 0.74253 0.75530 0.78122 0.79564 0.79631 0.81577 0.82070 0.83029 0.84951 0.86355 0.87336 0.87522 0.87936 0.89074 0.90866 0.91455 0.92842 0.94135 0.96535 1.01655 1.06173 1.08038 1.09234 1.11162 1.11443 1.13760 1.15473 1.17275 1.17761 1.19152 1.22288 1.22516 1.23149 1.24157 1.25187 1.26673 1.27023 1.27309 1.28895 1.29553 1.30316 1.31830 1.31959 1.32789 1.33927 1.34694 1.36148 1.38100 1.39367 1.43507 1.44466 1.46159 1.50219 1.50616 1.52774 1.58903 1.61815 1.63068 1.66129 1.72550 1.74332 1.77089 1.80850 1.82514 1.83885 1.86124 1.87118 1.88544 1.89940 1.90592 1.90819 1.94486 1.95204 2.03543 2.05872 2.08118 2.10153 2.12622 2.15566 2.16999 2.18486 2.19492 2.25195 2.29992 2.32567 2.35927 2.38759 2.42773 2.46331 2.50642 2.51926 2.53946 2.58399 2.59698 2.62340 2.68637 2.89150 2.95842 2.97050 2.98567 2.99837 3.02183 3.03461 3.03886 3.08077 3.11318 3.13116 3.14483 3.15314 3.16813 3.18710 3.20095 3.32116 3.48057 3.51139 3.52733 3.55724 3.57483 3.63129 3.64118 3.65462 3.66921 3.67062 3.67814 3.69012 3.69583 3.70440 3.71377 3.72173 3.73931 3.74271 3.76858 3.77932 3.84260 3.87331 3.95445 4.10281 4.11536 4.23406 4.51750 4.53247 4.76678 4.79900 4.81755 4.83923 4.87693 4.89577 5.12589 5.13661 5.20280 5.21826 5.34650 5.46105 5.47850 5.50075 5.54179 5.57787 5.66624 5.77409 6.15968 6.18651 6.20716 6.26583 6.29124 6.34405 6.42241 6.47896 6.51853 14.40499 49.67946 49.71919 49.72281 49.74115 49.75544 49.77704 66.68413 66.69764 66.70351 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 1.016546 -0.373384 -0.466580 -0.371829 -0.802602 0.603533 0.370667 0.340414 0.324759 0.320173 -0.602021 0.559952 -0.658382 0.457052 0.488305 0.316625 -0.636177 0.328958 -0.601771 0.325905 -0.612424 0.325280 0.347002 1.00000 -1.49394025e+00 -5.12079435e-01 1.55469323e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7972 -1.3016 0.0395 4.0143 23.2531 -38.1726 -47.4475 6.7098 -0.5868 -5.2787 44.0421 -17.3836 -26.6585 6.7098 -0.5868 -5.2787 -131.5291 6.9552 4.7947 -48.7835 -100.6743 -36.5370 20.9783 5.9077 -5.5267 -6.4004 -881.2115 -328.4341 -284.2913 447.0457 -191.9499 -47.3421 -30.7008 -38.6105 -8.3194 -152.4780 -329.7572 -124.7034 -86.4777 59.0698 49.6651 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.902354 3.212E-9 5.181E-6 24.4624339,-11.1086087,-13.3538253,19.6355765,-0.6452942,-4.5236706 C01 [X(B1F3H13O6)] 1.3911851 0.6138958 -0.4266854 -0.000005879 0.000001880 -0.000023125 -0.000001897 -0.000005364 0.000002464 0.000003357 0.000004885 0.000009181 -0.000006940 0.000005898 0.000003739 0.000003766 -0.000011300 0.000011224 0.000011108 0.000009846 0.000000341 0.000002501 -0.000002856 -0.000001310 0.000000070 -0.000000171 0.000000634 -0.000001569 -0.000001181 0.000000500 0.000002245 -0.000001933 0.000002229 -0.000001243 -0.000003040 0.000002386 -0.000001996 0.000001692 0.000001157 -0.000010967 -0.000012267 0.000002428 -0.000001786 0.000006075 -0.000001175 0.000003697 0.000000504 -0.000006007 0.000003205 0.000003405 -0.000000757 0.000002070 0.000001657 -0.000004094 -0.000001351 0.000001033 0.000001117 -0.000001640 0.000002823 0.000002137 0.000001977 -0.000003269 -0.000000393 0.000000072 0.000001556 -0.000003229 0.000000741 -0.000001638 0.000002381 0.000000460 0.000001764 -0.000001828 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:-.6856,.1459,.3532;-.9072,-1.1842,.6676;-.2788,.8938,1.4656;.2884,.2406,-.6749;-1.9562,.7664,-.165;-2.7323,.1018,-.645;1.9029,.2369,-.4542;1.3663,.9675,2.3802;4.3747,2.7958,-1.4456;-3.2845,-3.7742,.0499;2.8132,.295,-.0659;3.4093,.9293,-.5815;-3.6071,-.6929,-1.1412;-3.4224,-1.6413,-.8743;2.7116,.5456,.9387;-3.7437,-.6516,-2.0948;4.3794,1.8341,-1.3849;5.143,1.5111,-1.8765;2.3346,.9345,2.2993;2.6978,.5343,3.0972;-2.8144,-3.0228,-.3262;-2.0393,-2.8473,.2245;-2.3345,1.4307,.4238; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF104 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:-.6856,.1459,.3532;-.9072,-1.1842,.6676;-.2788,.8938,1.4656;.2884,.2406,-.6749;-1.9562,.7664,-.165;-2.7323,.1018,-.645;1.9029,.2369,-.4542;1.3663,.9675,2.3802;4.3747,2.7958,-1.4456;-3.2845,-3.7742,.0499;2.8132,.295,-.0659;3.4093,.9293,-.5815;-3.6071,-.6929,-1.1412;-3.4224,-1.6413,-.8743;2.7116,.5456,.9387;-3.7437,-.6516,-2.0948;4.3794,1.8341,-1.3849;5.143,1.5111,-1.8765;2.3346,.9345,2.2993;2.6978,.5343,3.0972;-2.8144,-3.0228,-.3262;-2.0393,-2.8473,.2245;-2.3345,1.4307,.4238; Optimization basicity/ CONF104 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/CONF104/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 4 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 1.3846 1.4008 1.4194 1.5059 1.6296 1.1289 0.965 1.2818 0.9914 0.9722 0.9636 0.9628 1.0116 1.0404 1.5509 1.0025 0.9642 1.6058 1.4645 0.964 0.9637 0.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 14 1 1 1 1 1 1 4 5 5 5 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 12 15 15 14 16 16 12 18 18 15 20 20 14 22 22 112.275 109.7767 109.8106 109.8955 107.3571 107.5906 125.5685 118.9346 113.8516 113.2835 112.2202 107.6142 113.4931 110.9555 116.9371 109.2642 127.7226 107.8247 124.3524 110.0424 108.6993 124.188 128.31 108.0959 109.9798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 11 13 11 5 4 11 13 11 6 7 12 14 15 6 7 12 14 15 13 11 17 21 19 13 11 17 21 19 22 8 20 1 1 22 8 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.545 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.3012 180.8208 167.1015 170.8398 178.5054 179.6557 175.6575 180.9476 182.5414 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 16 16 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 11 11 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 7 7 7 6 23 6 23 6 23 12 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -84.665 39.2876 155.875 -25.5343 112.0484 -147.8587 -10.276 93.9041 -128.5131 -139.4611 -17.6256 16.9423 -109.237 -119.6223 114.1984 72.1314 -112.335 -51.6522 123.8814 2.0175 131.8318 124.2556 -105.9301 135.5186 2.4157 -97.2416 129.6555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00039 0.00081 0.00096 0.00109 0.00150 0.00250 0.00426 0.00511 0.00703 0.00938 0.01006 0.01115 0.01135 0.01495 0.01664 0.02095 0.02229 0.02243 0.02334 0.02595 0.02699 0.02890 0.03165 0.03652 0.03735 0.03988 0.04277 0.04317 0.05482 0.05682 0.05975 0.07639 0.07774 0.08219 0.08334 0.08969 0.09294 0.09987 0.10395 0.10411 0.13626 0.16534 0.17523 0.24990 0.26362 0.27997 0.29302 0.34342 0.39490 0.40161 0.41295 0.43242 0.49652 0.51978 0.52915 0.53253 0.53361 0.53547 0.53769 0.53902 0.58743 0.96664 Angle between quadratic step and forces= 77.96 degrees. 1 2 3 0.00151976 0.00000325 0.00000000 0.00000069 0.00000002 0.00000002 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 A35 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 2.61647 2.64713 2.68223 2.84580 3.07944 2.13329 1.82354 2.42228 1.87343 1.83727 1.82094 1.81942 1.91167 1.96600 2.93074 1.89440 1.82209 3.03453 2.76749 1.82162 1.82113 1.82717 1.95957 1.91597 1.91656 1.91804 1.87374 1.87781 2.19158 2.07580 1.98709 1.97717 1.95861 1.87822 1.98083 1.93654 2.04094 1.90702 2.22918 1.88190 2.17036 1.92060 1.89716 2.16749 2.23943 1.88663 1.91951 3.09874 2.86760 3.15592 2.91647 2.98172 3.11551 3.13558 3.06580 3.15813 3.18595 -1.47768 0.68570 2.72053 -0.44566 1.95561 -2.58062 -0.17935 1.63894 -2.24298 -2.43405 -0.30762 0.29570 -1.90654 -2.08780 1.99314 1.25893 -1.96061 -0.90150 2.16214 0.03521 2.30090 2.16867 -1.84883 2.36525 0.04216 -1.69719 2.26291 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00005 -0.00007 0.00031 -0.00027 -0.00001 0.00039 -0.00002 0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00004 -0.00007 0.00000 0.00036 0.00005 -0.00000 0.00000 -0.00000 -0.00003 0.00000 -0.00002 -0.00002 -0.00000 0.00007 -0.00032 0.00021 0.00017 0.00014 -0.00007 -0.00005 -0.00005 -0.00007 -0.00011 -0.00005 -0.00007 0.00001 0.00005 0.00005 -0.00003 -0.00020 0.00017 -0.00003 0.00005 0.00001 -0.00040 -0.00001 -0.00017 0.00002 -0.00000 0.00030 0.00001 0.00004 -0.00001 0.00273 0.00269 0.00272 0.00032 0.00105 0.00037 0.00110 0.00036 0.00108 -0.00175 -0.00207 0.00012 0.00035 -0.00060 -0.00036 -0.00118 -0.00131 -0.00102 -0.00115 0.00036 0.00015 0.00024 0.00003 0.00014 -0.00007 -0.00016 -0.00037 0.00003 0.00004 -0.00005 -0.00007 0.00031 -0.00027 -0.00001 0.00039 -0.00002 0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00004 -0.00007 0.00000 0.00036 0.00005 -0.00000 0.00000 -0.00000 -0.00003 0.00000 -0.00002 -0.00002 -0.00000 0.00007 -0.00032 0.00021 0.00017 0.00014 -0.00007 -0.00005 -0.00005 -0.00007 -0.00011 -0.00005 -0.00007 0.00001 0.00005 0.00005 -0.00003 -0.00020 0.00017 -0.00003 0.00005 0.00001 -0.00040 -0.00001 -0.00017 0.00002 -0.00000 0.00030 0.00001 0.00004 -0.00001 0.00273 0.00269 0.00272 0.00032 0.00105 0.00037 0.00110 0.00036 0.00108 -0.00175 -0.00207 0.00012 0.00035 -0.00060 -0.00036 -0.00118 -0.00131 -0.00102 -0.00115 0.00036 0.00015 0.00024 0.00003 0.00014 -0.00007 -0.00016 -0.00037 2.61650 2.64717 2.68218 2.84572 3.07975 2.13302 1.82353 2.42267 1.87342 1.83728 1.82094 1.81942 1.91169 1.96601 2.93069 1.89433 1.82209 3.03489 2.76754 1.82161 1.82113 1.82717 1.95954 1.91597 1.91653 1.91802 1.87373 1.87788 2.19126 2.07601 1.98725 1.97731 1.95855 1.87818 1.98078 1.93647 2.04082 1.90697 2.22911 1.88191 2.17040 1.92065 1.89713 2.16729 2.23960 1.88660 1.91956 3.09875 2.86720 3.15591 2.91630 2.98173 3.11550 3.13589 3.06581 3.15817 3.18594 -1.47495 0.68839 2.72325 -0.44533 1.95666 -2.58025 -0.17825 1.63929 -2.24190 -2.43581 -0.30970 0.29582 -1.90619 -2.08840 1.99277 1.25775 -1.96192 -0.90252 2.16099 0.03557 2.30105 2.16891 -1.84880 2.36539 0.04209 -1.69734 2.26254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.005541 0.001519 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.097000e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 654.6225667709 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) -0.0194517526 0.000000 1.384574 0.000000 1.400803 2.312931 0.000000 1.419376 2.293810 2.308703 0.000000 1.505931 2.366049 2.342803 2.361018 0.000000 2.277542 2.589906 3.331899 3.023965 1.128888 0.000000 2.713102 3.342877 2.979499 1.629570 3.905983 4.641084 0.000000 2.999002 3.568102 1.883698 3.320211 4.190159 5.167179 2.975865 0.000000 5.988689 6.942919 5.809285 4.880687 6.770393 7.642455 3.693287 5.199025 0.000000 4.713087 3.569481 5.729611 5.422987 4.735737 3.976324 6.576626 7.038710 10.201166 0.000000 3.527059 4.070372 3.502172 2.597843 4.793692 5.579017 0.991379 2.920545 3.255061 7.331714 0.000000 4.272663 4.965790 4.218288 3.197359 5.384055 6.197358 1.662742 3.598172 2.272104 8.205349 1.011613 0.000000 3.387050 3.286787 4.515617 4.032826 2.409966 1.281814 5.630021 6.316029 8.716219 3.319285 6.584333 7.223198 0.000000 3.491504 2.985377 4.667309 4.165414 2.906813 1.888684 5.662393 6.350490 8.989319 2.328614 6.579175 7.305127 1.002472 0.000000 3.470408 4.020124 3.056411 2.927217 4.801572 5.686900 1.639939 2.016415 3.676119 7.443350 1.040364 1.716044 6.766550 6.759798 0.000000 3.997618 3.995071 5.202943 4.366924 2.988332 1.921597 5.946902 6.982813 8.843892 3.815936 6.928662 7.480292 0.964208 1.603886 7.232333 0.000000 5.614741 6.424231 5.541511 4.447444 6.539671 7.356869 3.090311 4.899559 0.963602 9.604484 2.561484 1.550880 8.380271 8.556051 3.136975 8.524509 0.000000 6.388209 7.095283 6.399040 5.160066 7.340506 8.094652 3.760989 5.716567 1.557694 10.132573 3.191412 2.240898 9.053393 9.181970 3.843095 9.148765 0.963958 0.000000 3.678434 4.202437 2.743479 3.676177 4.950951 5.919096 2.873140 0.972241 4.653015 7.668483 2.496490 3.074716 7.056186 7.060387 1.464491 7.666169 4.308560 5.065305 0.000000 4.373570 4.674660 3.413484 4.485560 5.688218 6.608899 3.651420 1.573131 5.344416 7.977309 3.174263 3.767586 7.695649 7.613344 2.158594 8.358070 4.960441 5.627678 0.963699 0.000000 3.877393 2.829446 4.997980 4.516472 3.888497 3.141905 5.735450 6.381652 9.316240 0.962795 6.538069 7.376906 2.592574 1.605805 6.698538 3.100692 8.744203 9.288789 7.004716 7.399861 0.000000 3.287556 2.060064 4.316860 3.970071 3.635500 3.151693 5.051102 5.549544 8.704716 1.562103 5.788377 6.678233 2.994128 2.138818 5.881543 3.620104 8.105824 8.660012 6.143091 6.490616 0.966896 0.000000 2.091470 2.988971 2.366250 3.082647 0.964973 1.751216 4.489046 4.211584 7.097225 5.304081 5.294195 5.852550 2.928927 3.507966 5.148897 3.558894 6.964876 7.823751 5.056044 5.768392 4.541662 4.292759 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:.5794,.3024,.3988;1.2879,.6593,-.7359;-.151,1.3744,.9277;-.2935,-.7763,.1005;1.5307,-.1644,1.4688;2.5314,-.588,1.1629;-1.7862,-.639,-.5386;-1.7415,2.2012,.3487;-5.0047,-1.8165,.8381;4.523,.2262,-2.181;-2.6665,-.2995,-.8432;-3.4337,-.8599,-.4958;3.6748,-1.0196,.7764;3.8631,-.7401,-.1677;-2.7286,.7028,-.5712;3.8379,-1.9656,.8667;-4.6343,-1.7333,-.0475;-5.1803,-2.2558,-.646;-2.6125,2.0714,-.0631;-2.8337,2.8588,-.5728;3.8174,-.1913,-1.6761;3.0059,.3145,-1.8193;1.5833,.4272,2.2293; 1.3752018 0.3632116 0.3448304 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= 2.36D-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 -783.902353992238 -783.902353992 1 7.815400053852e+02 -3.156174293802e+03 9.361288194063e+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= 2.77D+01 1.18D+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= 1.84D+00 1.78D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.82D-02 1.27D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.68D-05 7.51D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.52D-08 3.05D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 6.74D-11 8.06D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.40D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.267 -1.105 60.817 -1.571 -0.791 57.980 75.741 -0.827 72.624 -1.783 -0.410 70.382 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2852.600S Wed Jun 28 10:26:28 2023 -24.79200 -24.78865 -24.77864 -19.34080 -19.30991 -19.30432 -19.29651 -19.29198 -19.26812 -7.00954 -1.34644 -1.30471 -1.29890 -1.24487 -1.21016 -1.19212 -1.18371 -1.17836 -1.15415 -0.76038 -0.74898 -0.73790 -0.72919 -0.71465 -0.70860 -0.70670 -0.68549 -0.66801 -0.64945 -0.64074 -0.59960 -0.58799 -0.56638 -0.56218 -0.55639 -0.54964 -0.54019 -0.53856 -0.53135 -0.51970 -0.51052 -0.49783 -0.49635 -0.49223 -0.48979 -0.46224 -0.13426 -0.12146 -0.10582 -0.09329 -0.07321 -0.06493 -0.04564 -0.03520 -0.02832 -0.02377 -0.00738 -0.00067 0.00704 0.01126 0.01794 0.02244 0.02685 0.03765 0.04249 0.04857 0.05607 0.05962 0.06610 0.07119 0.07972 0.08023 0.08665 0.08978 0.10009 0.10240 0.10413 0.12039 0.12641 0.13846 0.14221 0.14398 0.14744 0.15720 0.17140 0.17357 0.17626 0.18985 0.19293 0.20252 0.20764 0.21530 0.23004 0.23439 0.24403 0.26530 0.28279 0.30446 0.32248 0.33943 0.34799 0.35103 0.36280 0.37196 0.37543 0.37733 0.38752 0.38952 0.39529 0.40750 0.42346 0.43471 0.44469 0.45064 0.47709 0.48510 0.51067 0.51425 0.52810 0.64637 0.74253 0.75530 0.78122 0.79564 0.79631 0.81577 0.82070 0.83029 0.84951 0.86355 0.87336 0.87522 0.87936 0.89074 0.90866 0.91455 0.92842 0.94135 0.96535 1.01655 1.06173 1.08038 1.09234 1.11162 1.11443 1.13760 1.15473 1.17275 1.17761 1.19152 1.22288 1.22516 1.23149 1.24157 1.25187 1.26673 1.27023 1.27309 1.28895 1.29553 1.30316 1.31830 1.31959 1.32789 1.33927 1.34694 1.36148 1.38100 1.39367 1.43507 1.44466 1.46159 1.50219 1.50616 1.52774 1.58903 1.61815 1.63068 1.66129 1.72550 1.74332 1.77089 1.80850 1.82514 1.83885 1.86124 1.87118 1.88544 1.89940 1.90592 1.90819 1.94486 1.95204 2.03543 2.05872 2.08118 2.10153 2.12622 2.15566 2.16999 2.18486 2.19492 2.25195 2.29992 2.32567 2.35927 2.38759 2.42773 2.46331 2.50642 2.51926 2.53946 2.58399 2.59698 2.62340 2.68637 2.89150 2.95842 2.97050 2.98567 2.99837 3.02183 3.03461 3.03886 3.08077 3.11318 3.13116 3.14483 3.15314 3.16813 3.18710 3.20095 3.32116 3.48057 3.51139 3.52733 3.55724 3.57483 3.63129 3.64118 3.65462 3.66921 3.67062 3.67814 3.69012 3.69583 3.70440 3.71377 3.72173 3.73931 3.74271 3.76858 3.77932 3.84260 3.87331 3.95445 4.10281 4.11536 4.23406 4.51750 4.53247 4.76678 4.79900 4.81755 4.83923 4.87693 4.89577 5.12589 5.13661 5.20280 5.21826 5.34650 5.46105 5.47850 5.50075 5.54179 5.57787 5.66624 5.77409 6.15968 6.18651 6.20716 6.26583 6.29124 6.34405 6.42241 6.47896 6.51853 14.40499 49.67946 49.71919 49.72281 49.74115 49.75544 49.77704 66.68413 66.69764 66.70351 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 1.016546 -0.373384 -0.466580 -0.371829 -0.802602 0.603533 0.370667 0.340414 0.324759 0.320173 -0.602021 0.559952 -0.658382 0.457052 0.488305 0.316625 -0.636177 0.328958 -0.601771 0.325905 -0.612425 0.325280 0.347002 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 1.016546 -0.373384 -0.466580 -0.371829 0.147933 0.816903 0.115296 0.017539 0.064548 0.033028 1.00000 -1.49394006e+00 -5.12079023e-01 1.55472581e-02 7.12672378e+01 -1.10528807e+00 6.08167557e+01 -1.57112274e+00 -7.90881828e-01 5.79803913e+01 -4.4035 -1.5179 -1.0452 0.0008 0.0011 0.0012 13.0578 17.5985 21.8582 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 -783.902354 1.373E-9 5.172E-6 0.1716857 0.1912621 -783.7110919 -783.7101477 -783.7819722 24.4624341,-11.1086076,-13.3538265,19.6355773,-0.6452954,-4.5236715 C01 [X(B1F3H13O6)] 1.3911848 0.613896 -0.426685 2.2587566 0.1365981 0.0995961 0.0891374 1.8277304 0.0224403 -0.0149665 -0.0089572 1.7467947 -0.5947875 -0.1471414 -0.0279711 -0.2042106 -1.0625809 0.0955298 0.0124117 0.1135435 -0.460163 -0.7705382 -0.1371057 -0.2399631 -0.1466704 -0.5986593 -0.2555283 -0.3140939 -0.2737107 -0.85926 -1.2356074 -0.1270022 0.218059 -0.0560364 -0.4347837 0.0159313 0.3340423 0.046273 -0.682271 -1.3280131 -0.190623 -0.4182194 -0.1210116 -0.8684073 -0.1199513 -0.4472095 -0.1082088 -0.6864121 1.0275616 0.6411133 0.4924412 0.7266748 0.8514221 0.4470832 0.5320499 0.4153397 0.5934244 1.0751143 0.1096238 0.0924274 0.07349 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.6856,.1459,.3532;-.9072,-1.1842,.6676;-.2788,.8938,1.4656;.2884,.2406,-.6749;-1.9562,.7664,-.165;-2.7323,.1018,-.645;1.9029,.2369,-.4542;1.3663,.9675,2.3802;4.3747,2.7958,-1.4456;-3.2845,-3.7742,.0499;2.8132,.295,-.0659;3.4093,.9293,-.5815;-3.6071,-.6929,-1.1412;-3.4224,-1.6413,-.8743;2.7116,.5456,.9387;-3.7437,-.6516,-2.0948;4.3794,1.8341,-1.3849;5.143,1.5111,-1.8765;2.3346,.9345,2.2993;2.6978,.5343,3.0972;-2.8144,-3.0228,-.3262;-2.0393,-2.8473,.2245;-2.3345,1.4307,.4238; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.6856,.1459,.3532;-.9072,-1.1842,.6676;-.2788,.8938,1.4656;.2884,.2406,-.6749;-1.9562,.7664,-.165;-2.7323,.1018,-.645;1.9029,.2369,-.4542;1.3663,.9675,2.3802;4.3747,2.7958,-1.4456;-3.2845,-3.7742,.0499;2.8132,.295,-.0659;3.4093,.9293,-.5815;-3.6071,-.6929,-1.1412;-3.4224,-1.6413,-.8743;2.7116,.5456,.9387;-3.7437,-.6516,-2.0948;4.3794,1.8341,-1.3849;5.143,1.5111,-1.8765;2.3346,.9345,2.2993;2.6978,.5343,3.0972;-2.8144,-3.0228,-.3262;-2.0393,-2.8473,.2245;-2.3345,1.4307,.4238; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF104 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 46 654.6225667709 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) -0.0194517526 0.000000 1.384574 0.000000 1.400803 2.312931 0.000000 1.419376 2.293810 2.308703 0.000000 1.505931 2.366049 2.342803 2.361018 0.000000 2.277542 2.589906 3.331899 3.023965 1.128888 0.000000 2.713102 3.342877 2.979499 1.629570 3.905983 4.641084 0.000000 2.999002 3.568102 1.883698 3.320211 4.190159 5.167179 2.975865 0.000000 5.988689 6.942919 5.809285 4.880687 6.770393 7.642455 3.693287 5.199025 0.000000 4.713087 3.569481 5.729611 5.422987 4.735737 3.976324 6.576626 7.038710 10.201166 0.000000 3.527059 4.070372 3.502172 2.597843 4.793692 5.579017 0.991379 2.920545 3.255061 7.331714 0.000000 4.272663 4.965790 4.218288 3.197359 5.384055 6.197358 1.662742 3.598172 2.272104 8.205349 1.011613 0.000000 3.387050 3.286787 4.515617 4.032826 2.409966 1.281814 5.630021 6.316029 8.716219 3.319285 6.584333 7.223198 0.000000 3.491504 2.985377 4.667309 4.165414 2.906813 1.888684 5.662393 6.350490 8.989319 2.328614 6.579175 7.305127 1.002472 0.000000 3.470408 4.020124 3.056411 2.927217 4.801572 5.686900 1.639939 2.016415 3.676119 7.443350 1.040364 1.716044 6.766550 6.759798 0.000000 3.997618 3.995071 5.202943 4.366924 2.988332 1.921597 5.946902 6.982813 8.843892 3.815936 6.928662 7.480292 0.964208 1.603886 7.232333 0.000000 5.614741 6.424231 5.541511 4.447444 6.539671 7.356869 3.090311 4.899559 0.963602 9.604484 2.561484 1.550880 8.380271 8.556051 3.136975 8.524509 0.000000 6.388209 7.095283 6.399040 5.160066 7.340506 8.094652 3.760989 5.716567 1.557694 10.132573 3.191412 2.240898 9.053393 9.181970 3.843095 9.148765 0.963958 0.000000 3.678434 4.202437 2.743479 3.676177 4.950951 5.919096 2.873140 0.972241 4.653015 7.668483 2.496490 3.074716 7.056186 7.060387 1.464491 7.666169 4.308560 5.065305 0.000000 4.373570 4.674660 3.413484 4.485560 5.688218 6.608899 3.651420 1.573131 5.344416 7.977309 3.174263 3.767586 7.695649 7.613344 2.158594 8.358070 4.960441 5.627678 0.963699 0.000000 3.877393 2.829446 4.997980 4.516472 3.888497 3.141905 5.735450 6.381652 9.316240 0.962795 6.538069 7.376906 2.592574 1.605805 6.698538 3.100692 8.744203 9.288789 7.004716 7.399861 0.000000 3.287556 2.060064 4.316860 3.970071 3.635500 3.151693 5.051102 5.549544 8.704716 1.562103 5.788377 6.678233 2.994128 2.138818 5.881543 3.620104 8.105824 8.660012 6.143091 6.490616 0.966896 0.000000 2.091470 2.988971 2.366250 3.082647 0.964973 1.751216 4.489046 4.211584 7.097225 5.304081 5.294195 5.852550 2.928927 3.507966 5.148897 3.558894 6.964876 7.823751 5.056044 5.768392 4.541662 4.292759 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:.5794,.3024,.3988;1.2879,.6593,-.7359;-.151,1.3744,.9277;-.2935,-.7763,.1005;1.5307,-.1644,1.4688;2.5314,-.588,1.1629;-1.7862,-.639,-.5386;-1.7415,2.2012,.3487;-5.0047,-1.8165,.8381;4.523,.2262,-2.181;-2.6665,-.2995,-.8432;-3.4337,-.8599,-.4958;3.6748,-1.0196,.7764;3.8631,-.7401,-.1677;-2.7286,.7028,-.5712;3.8379,-1.9656,.8667;-4.6343,-1.7333,-.0475;-5.1803,-2.2558,-.646;-2.6125,2.0714,-.0631;-2.8337,2.8588,-.5728;3.8174,-.1913,-1.6761;3.0059,.3145,-1.8193;1.5833,.4272,2.2293; 1.3752018 0.3632116 0.3448304 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= 2.36D-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 -783.902353992241 -783.902353992 1 7.815400048862e+02 -3.156174293859e+03 9.361288199618e+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. PT37.600S Wed Jun 28 10:26:33 2023 -24.79200 -24.78865 -24.77864 -19.34080 -19.30991 -19.30432 -19.29651 -19.29198 -19.26812 -7.00954 -1.34644 -1.30471 -1.29890 -1.24487 -1.21016 -1.19212 -1.18371 -1.17836 -1.15415 -0.76038 -0.74898 -0.73790 -0.72919 -0.71465 -0.70860 -0.70670 -0.68549 -0.66801 -0.64945 -0.64074 -0.59960 -0.58799 -0.56638 -0.56218 -0.55639 -0.54964 -0.54019 -0.53856 -0.53135 -0.51970 -0.51052 -0.49783 -0.49635 -0.49223 -0.48979 -0.46224 -0.13426 -0.12146 -0.10582 -0.09329 -0.07321 -0.06493 -0.04564 -0.03520 -0.02832 -0.02377 -0.00738 -0.00067 0.00704 0.01126 0.01794 0.02244 0.02685 0.03765 0.04249 0.04857 0.05607 0.05962 0.06610 0.07119 0.07972 0.08023 0.08665 0.08978 0.10009 0.10240 0.10413 0.12039 0.12641 0.13846 0.14221 0.14398 0.14744 0.15720 0.17140 0.17357 0.17626 0.18985 0.19293 0.20252 0.20764 0.21530 0.23004 0.23439 0.24403 0.26530 0.28279 0.30446 0.32248 0.33943 0.34799 0.35103 0.36280 0.37196 0.37543 0.37733 0.38752 0.38952 0.39529 0.40750 0.42346 0.43471 0.44469 0.45064 0.47709 0.48510 0.51067 0.51425 0.52810 0.64637 0.74253 0.75530 0.78122 0.79564 0.79631 0.81577 0.82070 0.83029 0.84951 0.86355 0.87336 0.87522 0.87936 0.89074 0.90866 0.91455 0.92842 0.94135 0.96535 1.01655 1.06173 1.08038 1.09234 1.11162 1.11443 1.13760 1.15473 1.17275 1.17761 1.19152 1.22288 1.22516 1.23149 1.24157 1.25187 1.26673 1.27023 1.27309 1.28895 1.29553 1.30316 1.31830 1.31959 1.32789 1.33927 1.34694 1.36148 1.38100 1.39367 1.43507 1.44466 1.46159 1.50219 1.50616 1.52774 1.58903 1.61815 1.63068 1.66129 1.72550 1.74332 1.77089 1.80850 1.82514 1.83885 1.86124 1.87118 1.88544 1.89940 1.90592 1.90819 1.94486 1.95204 2.03543 2.05872 2.08118 2.10153 2.12622 2.15566 2.16999 2.18486 2.19492 2.25195 2.29992 2.32567 2.35927 2.38759 2.42773 2.46331 2.50642 2.51926 2.53946 2.58399 2.59698 2.62340 2.68637 2.89150 2.95842 2.97050 2.98567 2.99837 3.02183 3.03461 3.03886 3.08077 3.11318 3.13116 3.14483 3.15314 3.16813 3.18710 3.20095 3.32116 3.48057 3.51139 3.52733 3.55724 3.57483 3.63129 3.64118 3.65462 3.66921 3.67062 3.67814 3.69012 3.69583 3.70440 3.71377 3.72173 3.73931 3.74271 3.76858 3.77932 3.84260 3.87331 3.95445 4.10281 4.11536 4.23406 4.51750 4.53247 4.76678 4.79900 4.81755 4.83923 4.87693 4.89577 5.12589 5.13661 5.20280 5.21826 5.34651 5.46105 5.47850 5.50075 5.54179 5.57787 5.66624 5.77409 6.15968 6.18651 6.20716 6.26583 6.29124 6.34405 6.42241 6.47896 6.51853 14.40499 49.67946 49.71919 49.72281 49.74115 49.75544 49.77704 66.68413 66.69764 66.70351 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 1.016546 -0.373384 -0.466580 -0.371828 -0.802602 0.603533 0.370667 0.340414 0.324759 0.320173 -0.602021 0.559952 -0.658382 0.457052 0.488305 0.316625 -0.636177 0.328958 -0.601771 0.325905 -0.612424 0.325280 0.347002 1.00000 -3.7972 -1.3016 0.0395 4.0143 23.2531 -38.1726 -47.4475 6.7098 -0.5868 -5.2787 44.0421 -17.3836 -26.6585 6.7098 -0.5868 -5.2787 -131.5291 6.9552 4.7947 -48.7835 -100.6743 -36.5370 20.9783 5.9077 -5.5267 -6.4004 -881.2116 -328.4341 -284.2913 447.0457 -191.9499 -47.3421 -30.7008 -38.6105 -8.3194 -152.4780 -329.7572 -124.7034 -86.4777 59.0698 49.6651 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF104 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.902354 RMSD=1.717e-09 Dipole=1.3911851,0.6138958,-0.4266856 Quadrupole=24.4624319,-11.1086078,-13.3538241,19.6355765,-0.6452939,-4.5236705 PG=C01 [X(B1F3H13O6)] 0 -0.6856459699 0.1459086764 0.3532381098 0 -0.907224192 -1.1841672522 0.6676365638 0 -0.2788412661 0.8938134098 1.465622115 0 0.2883585833 0.2405624001 -0.6748585499 0 -1.9561910901 0.7663575793 -0.1650150716 0 -2.7322731827 0.1017852307 -0.6450450162 0 1.9029175317 0.2368792047 -0.4542167291 0 1.3662759948 0.9674885846 2.380214455 0 4.3746680099 2.7957843001 -1.4455894517 0 -3.2844816671 -3.7741985444 0.0499148652 0 2.8132412537 0.2950015173 -0.0659332299 0 3.4092591609 0.9293038512 -0.58147543 0 -3.6071404081 -0.6928513956 -1.1412381788 0 -3.4223690921 -1.6412977502 -0.8742954053 0 2.7115957203 0.545595805 0.9386696763 0 -3.7437272826 -0.6516157192 -2.0948319271 0 4.379352057 1.8341074929 -1.3848919489 0 5.1430457142 1.5111348113 -1.8764975422 0 2.3345834021 0.9345124849 2.2993095176 0 2.697839087 0.5343295438 3.0971905491 0 -2.814429878 -3.0228187246 -0.3261894078 0 -2.0392990934 -2.8472616451 0.2244819821 0 -2.3344599529 1.4306956201 0.4238321957 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:-.6856,.1459,.3532;-.9072,-1.1842,.6676;-.2788,.8938,1.4656;.2884,.2406,-.6749;-1.9562,.7664,-.165;-2.7323,.1018,-.645;1.9029,.2369,-.4542;1.3663,.9675,2.3802;4.3747,2.7958,-1.4456;-3.2845,-3.7742,.0499;2.8132,.295,-.0659;3.4093,.9293,-.5815;-3.6071,-.6929,-1.1412;-3.4224,-1.6413,-.8743;2.7116,.5456,.9387;-3.7437,-.6516,-2.0948;4.3794,1.8341,-1.3849;5.143,1.5111,-1.8765;2.3346,.9345,2.2993;2.6978,.5343,3.0972;-2.8144,-3.0228,-.3262;-2.0393,-2.8473,.2245;-2.3345,1.4307,.4238; 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/ CONF104 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 46 654.6225667709 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) -0.0194517526 0.000000 1.384574 0.000000 1.400803 2.312931 0.000000 1.419376 2.293810 2.308703 0.000000 1.505931 2.366049 2.342803 2.361018 0.000000 2.277542 2.589906 3.331899 3.023965 1.128888 0.000000 2.713102 3.342877 2.979499 1.629570 3.905983 4.641084 0.000000 2.999002 3.568102 1.883698 3.320211 4.190159 5.167179 2.975865 0.000000 5.988689 6.942919 5.809285 4.880687 6.770393 7.642455 3.693287 5.199025 0.000000 4.713087 3.569481 5.729611 5.422987 4.735737 3.976324 6.576626 7.038710 10.201166 0.000000 3.527059 4.070372 3.502172 2.597843 4.793692 5.579017 0.991379 2.920545 3.255061 7.331714 0.000000 4.272663 4.965790 4.218288 3.197359 5.384055 6.197358 1.662742 3.598172 2.272104 8.205349 1.011613 0.000000 3.387050 3.286787 4.515617 4.032826 2.409966 1.281814 5.630021 6.316029 8.716219 3.319285 6.584333 7.223198 0.000000 3.491504 2.985377 4.667309 4.165414 2.906813 1.888684 5.662393 6.350490 8.989319 2.328614 6.579175 7.305127 1.002472 0.000000 3.470408 4.020124 3.056411 2.927217 4.801572 5.686900 1.639939 2.016415 3.676119 7.443350 1.040364 1.716044 6.766550 6.759798 0.000000 3.997618 3.995071 5.202943 4.366924 2.988332 1.921597 5.946902 6.982813 8.843892 3.815936 6.928662 7.480292 0.964208 1.603886 7.232333 0.000000 5.614741 6.424231 5.541511 4.447444 6.539671 7.356869 3.090311 4.899559 0.963602 9.604484 2.561484 1.550880 8.380271 8.556051 3.136975 8.524509 0.000000 6.388209 7.095283 6.399040 5.160066 7.340506 8.094652 3.760989 5.716567 1.557694 10.132573 3.191412 2.240898 9.053393 9.181970 3.843095 9.148765 0.963958 0.000000 3.678434 4.202437 2.743479 3.676177 4.950951 5.919096 2.873140 0.972241 4.653015 7.668483 2.496490 3.074716 7.056186 7.060387 1.464491 7.666169 4.308560 5.065305 0.000000 4.373570 4.674660 3.413484 4.485560 5.688218 6.608899 3.651420 1.573131 5.344416 7.977309 3.174263 3.767586 7.695649 7.613344 2.158594 8.358070 4.960441 5.627678 0.963699 0.000000 3.877393 2.829446 4.997980 4.516472 3.888497 3.141905 5.735450 6.381652 9.316240 0.962795 6.538069 7.376906 2.592574 1.605805 6.698538 3.100692 8.744203 9.288789 7.004716 7.399861 0.000000 3.287556 2.060064 4.316860 3.970071 3.635500 3.151693 5.051102 5.549544 8.704716 1.562103 5.788377 6.678233 2.994128 2.138818 5.881543 3.620104 8.105824 8.660012 6.143091 6.490616 0.966896 0.000000 2.091470 2.988971 2.366250 3.082647 0.964973 1.751216 4.489046 4.211584 7.097225 5.304081 5.294195 5.852550 2.928927 3.507966 5.148897 3.558894 6.964876 7.823751 5.056044 5.768392 4.541662 4.292759 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:.5794,.3024,.3988;1.2879,.6593,-.7359;-.151,1.3744,.9277;-.2935,-.7763,.1005;1.5307,-.1644,1.4688;2.5314,-.588,1.1629;-1.7862,-.639,-.5386;-1.7415,2.2012,.3487;-5.0047,-1.8165,.8381;4.523,.2262,-2.181;-2.6665,-.2995,-.8432;-3.4337,-.8599,-.4958;3.6748,-1.0196,.7764;3.8631,-.7401,-.1677;-2.7286,.7028,-.5712;3.8379,-1.9656,.8667;-4.6343,-1.7333,-.0475;-5.1803,-2.2558,-.646;-2.6125,2.0714,-.0631;-2.8337,2.8588,-.5728;3.8174,-.1913,-1.6761;3.0059,.3145,-1.8193;1.5833,.4272,2.2293; 1.3752018 0.3632116 0.3448304 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= 2.36D-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 -783.902353992241 -783.902353992 1 7.815400048862e+02 -3.156174293859e+03 9.361288199618e+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. PT890.700S Wed Jun 28 10:28:40 2023 -24.79200 -24.78865 -24.77864 -19.34080 -19.30991 -19.30432 -19.29651 -19.29198 -19.26812 -7.00954 -1.34644 -1.30471 -1.29890 -1.24487 -1.21016 -1.19212 -1.18371 -1.17836 -1.15415 -0.76038 -0.74898 -0.73790 -0.72919 -0.71465 -0.70860 -0.70670 -0.68549 -0.66801 -0.64945 -0.64074 -0.59960 -0.58799 -0.56638 -0.56218 -0.55639 -0.54964 -0.54019 -0.53856 -0.53135 -0.51970 -0.51052 -0.49783 -0.49635 -0.49223 -0.48979 -0.46224 -0.13426 -0.12146 -0.10582 -0.09329 -0.07321 -0.06493 -0.04564 -0.03520 -0.02832 -0.02377 -0.00738 -0.00067 0.00704 0.01126 0.01794 0.02244 0.02685 0.03765 0.04249 0.04857 0.05607 0.05962 0.06610 0.07119 0.07972 0.08023 0.08665 0.08978 0.10009 0.10240 0.10413 0.12039 0.12641 0.13846 0.14221 0.14398 0.14744 0.15720 0.17140 0.17357 0.17626 0.18985 0.19293 0.20252 0.20764 0.21530 0.23004 0.23439 0.24403 0.26530 0.28279 0.30446 0.32248 0.33943 0.34799 0.35103 0.36280 0.37196 0.37543 0.37733 0.38752 0.38952 0.39529 0.40750 0.42346 0.43471 0.44469 0.45064 0.47709 0.48510 0.51067 0.51425 0.52810 0.64637 0.74253 0.75530 0.78122 0.79564 0.79631 0.81577 0.82070 0.83029 0.84951 0.86355 0.87336 0.87522 0.87936 0.89074 0.90866 0.91455 0.92842 0.94135 0.96535 1.01655 1.06173 1.08038 1.09234 1.11162 1.11443 1.13760 1.15473 1.17275 1.17761 1.19152 1.22288 1.22516 1.23149 1.24157 1.25187 1.26673 1.27023 1.27309 1.28895 1.29553 1.30316 1.31830 1.31959 1.32789 1.33927 1.34694 1.36148 1.38100 1.39367 1.43507 1.44466 1.46159 1.50219 1.50616 1.52774 1.58903 1.61815 1.63068 1.66129 1.72550 1.74332 1.77089 1.80850 1.82514 1.83885 1.86124 1.87118 1.88544 1.89940 1.90592 1.90819 1.94486 1.95204 2.03543 2.05872 2.08118 2.10153 2.12622 2.15566 2.16999 2.18486 2.19492 2.25195 2.29992 2.32567 2.35927 2.38759 2.42773 2.46331 2.50642 2.51926 2.53946 2.58399 2.59698 2.62340 2.68637 2.89150 2.95842 2.97050 2.98567 2.99837 3.02183 3.03461 3.03886 3.08077 3.11318 3.13116 3.14483 3.15314 3.16813 3.18710 3.20095 3.32116 3.48057 3.51139 3.52733 3.55724 3.57483 3.63129 3.64118 3.65462 3.66921 3.67062 3.67814 3.69012 3.69583 3.70440 3.71377 3.72173 3.73931 3.74271 3.76858 3.77932 3.84260 3.87331 3.95445 4.10281 4.11536 4.23406 4.51750 4.53247 4.76678 4.79900 4.81755 4.83923 4.87693 4.89577 5.12589 5.13661 5.20280 5.21826 5.34651 5.46105 5.47850 5.50075 5.54179 5.57787 5.66624 5.77409 6.15968 6.18651 6.20716 6.26583 6.29124 6.34405 6.42241 6.47896 6.51853 14.40499 49.67946 49.71919 49.72281 49.74115 49.75544 49.77704 66.68413 66.69764 66.70351 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 1.016546 -0.373384 -0.466580 -0.371828 -0.802602 0.603533 0.370667 0.340414 0.324759 0.320173 -0.602021 0.559952 -0.658382 0.457052 0.488305 0.316625 -0.636177 0.328958 -0.601771 0.325905 -0.612424 0.325280 0.347002 1.00000 -3.7972 -1.3016 0.0395 4.0143 23.2531 -38.1726 -47.4475 6.7098 -0.5868 -5.2787 44.0421 -17.3836 -26.6585 6.7098 -0.5868 -5.2787 -131.5291 6.9552 4.7947 -48.7835 -100.6743 -36.5370 20.9783 5.9077 -5.5267 -6.4004 -881.2116 -328.4341 -284.2913 447.0457 -191.9499 -47.3421 -30.7008 -38.6105 -8.3194 -152.4780 -329.7572 -124.7034 -86.4777 59.0698 49.6651 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF104 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.902354 RMSD=1.717e-09 Dipole=1.3911851,0.6138958,-0.4266856 Quadrupole=24.4624319,-11.1086078,-13.3538241,19.6355765,-0.6452939,-4.5236705 PG=C01 [X(B1F3H13O6)] 0 -0.6856459699 0.1459086764 0.3532381098 0 -0.907224192 -1.1841672522 0.6676365638 0 -0.2788412661 0.8938134098 1.465622115 0 0.2883585833 0.2405624001 -0.6748585499 0 -1.9561910901 0.7663575793 -0.1650150716 0 -2.7322731827 0.1017852307 -0.6450450162 0 1.9029175317 0.2368792047 -0.4542167291 0 1.3662759948 0.9674885846 2.380214455 0 4.3746680099 2.7957843001 -1.4455894517 0 -3.2844816671 -3.7741985444 0.0499148652 0 2.8132412537 0.2950015173 -0.0659332299 0 3.4092591609 0.9293038512 -0.58147543 0 -3.6071404081 -0.6928513956 -1.1412381788 0 -3.4223690921 -1.6412977502 -0.8742954053 0 2.7115957203 0.545595805 0.9386696763 0 -3.7437272826 -0.6516157192 -2.0948319271 0 4.379352057 1.8341074929 -1.3848919489 0 5.1430457142 1.5111348113 -1.8764975422 0 2.3345834021 0.9345124849 2.2993095176 0 2.697839087 0.5343295438 3.0971905491 0 -2.814429878 -3.0228187246 -0.3261894078 0 -2.0392990934 -2.8472616451 0.2244819821 0 -2.3344599529 1.4306956201 0.4238321957 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:-.6856,.1459,.3532;-.9072,-1.1842,.6676;-.2788,.8938,1.4656;.2884,.2406,-.6749;-1.9562,.7664,-.165;-2.7323,.1018,-.645;1.9029,.2369,-.4542;1.3663,.9675,2.3802;4.3747,2.7958,-1.4456;-3.2845,-3.7742,.0499;2.8132,.295,-.0659;3.4093,.9293,-.5815;-3.6071,-.6929,-1.1412;-3.4224,-1.6413,-.8743;2.7116,.5456,.9387;-3.7437,-.6516,-2.0948;4.3794,1.8341,-1.3849;5.143,1.5111,-1.8765;2.3346,.9345,2.2993;2.6978,.5343,3.0972;-2.8144,-3.0228,-.3262;-2.0393,-2.8473,.2245;-2.3345,1.4307,.4238; 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/ CONF104 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 46 654.6225667709 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) -0.0194517526 0.000000 1.384574 0.000000 1.400803 2.312931 0.000000 1.419376 2.293810 2.308703 0.000000 1.505931 2.366049 2.342803 2.361018 0.000000 2.277542 2.589906 3.331899 3.023965 1.128888 0.000000 2.713102 3.342877 2.979499 1.629570 3.905983 4.641084 0.000000 2.999002 3.568102 1.883698 3.320211 4.190159 5.167179 2.975865 0.000000 5.988689 6.942919 5.809285 4.880687 6.770393 7.642455 3.693287 5.199025 0.000000 4.713087 3.569481 5.729611 5.422987 4.735737 3.976324 6.576626 7.038710 10.201166 0.000000 3.527059 4.070372 3.502172 2.597843 4.793692 5.579017 0.991379 2.920545 3.255061 7.331714 0.000000 4.272663 4.965790 4.218288 3.197359 5.384055 6.197358 1.662742 3.598172 2.272104 8.205349 1.011613 0.000000 3.387050 3.286787 4.515617 4.032826 2.409966 1.281814 5.630021 6.316029 8.716219 3.319285 6.584333 7.223198 0.000000 3.491504 2.985377 4.667309 4.165414 2.906813 1.888684 5.662393 6.350490 8.989319 2.328614 6.579175 7.305127 1.002472 0.000000 3.470408 4.020124 3.056411 2.927217 4.801572 5.686900 1.639939 2.016415 3.676119 7.443350 1.040364 1.716044 6.766550 6.759798 0.000000 3.997618 3.995071 5.202943 4.366924 2.988332 1.921597 5.946902 6.982813 8.843892 3.815936 6.928662 7.480292 0.964208 1.603886 7.232333 0.000000 5.614741 6.424231 5.541511 4.447444 6.539671 7.356869 3.090311 4.899559 0.963602 9.604484 2.561484 1.550880 8.380271 8.556051 3.136975 8.524509 0.000000 6.388209 7.095283 6.399040 5.160066 7.340506 8.094652 3.760989 5.716567 1.557694 10.132573 3.191412 2.240898 9.053393 9.181970 3.843095 9.148765 0.963958 0.000000 3.678434 4.202437 2.743479 3.676177 4.950951 5.919096 2.873140 0.972241 4.653015 7.668483 2.496490 3.074716 7.056186 7.060387 1.464491 7.666169 4.308560 5.065305 0.000000 4.373570 4.674660 3.413484 4.485560 5.688218 6.608899 3.651420 1.573131 5.344416 7.977309 3.174263 3.767586 7.695649 7.613344 2.158594 8.358070 4.960441 5.627678 0.963699 0.000000 3.877393 2.829446 4.997980 4.516472 3.888497 3.141905 5.735450 6.381652 9.316240 0.962795 6.538069 7.376906 2.592574 1.605805 6.698538 3.100692 8.744203 9.288789 7.004716 7.399861 0.000000 3.287556 2.060064 4.316860 3.970071 3.635500 3.151693 5.051102 5.549544 8.704716 1.562103 5.788377 6.678233 2.994128 2.138818 5.881543 3.620104 8.105824 8.660012 6.143091 6.490616 0.966896 0.000000 2.091470 2.988971 2.366250 3.082647 0.964973 1.751216 4.489046 4.211584 7.097225 5.304081 5.294195 5.852550 2.928927 3.507966 5.148897 3.558894 6.964876 7.823751 5.056044 5.768392 4.541662 4.292759 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:.5794,.3024,.3988;1.2879,.6593,-.7359;-.151,1.3744,.9277;-.2935,-.7763,.1005;1.5307,-.1644,1.4688;2.5314,-.588,1.1629;-1.7862,-.639,-.5386;-1.7415,2.2012,.3487;-5.0047,-1.8165,.8381;4.523,.2262,-2.181;-2.6665,-.2995,-.8432;-3.4337,-.8599,-.4958;3.6748,-1.0196,.7764;3.8631,-.7401,-.1677;-2.7286,.7028,-.5712;3.8379,-1.9656,.8667;-4.6343,-1.7333,-.0475;-5.1803,-2.2558,-.646;-2.6125,2.0714,-.0631;-2.8337,2.8588,-.5728;3.8174,-.1913,-1.6761;3.0059,.3145,-1.8193;1.5833,.4272,2.2293; 1.3752018 0.3632116 0.3448304 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= 4.51D-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 -783.907680389758 -783.944512210963 -0.036831821205 -783.944680236727 -0.000168025764 -783.944891941532 -0.000211704805 -783.944903628931 -0.000011687400 -783.944904616383 -0.000000987452 -783.944904667029 -0.000000050646 -783.944904676595 -0.000000009566 -783.944904676643 -0.000000000048 -783.944904677 9 7.814145424158e+02 -3.156305924501e+03 9.363433623904e+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. PT892.900S Wed Jun 28 10:30:32 2023 -24.79026 -24.78595 -24.77599 -19.33989 -19.30779 -19.30377 -19.29569 -19.29139 -19.26735 -6.99837 -1.34203 -1.30124 -1.29486 -1.24313 -1.20768 -1.19073 -1.18182 -1.17639 -1.15228 -0.75817 -0.74666 -0.73514 -0.72605 -0.71312 -0.70661 -0.70471 -0.68298 -0.66483 -0.64606 -0.63726 -0.59881 -0.58651 -0.56564 -0.56044 -0.55484 -0.54868 -0.54006 -0.53743 -0.53000 -0.51877 -0.50943 -0.49761 -0.49669 -0.49232 -0.48974 -0.46240 -0.13435 -0.12148 -0.10586 -0.09331 -0.07356 -0.06609 -0.04703 -0.03641 -0.02926 -0.02488 -0.00917 -0.00248 0.00575 0.00869 0.01655 0.02095 0.02555 0.03555 0.04049 0.04544 0.05152 0.05598 0.06152 0.06923 0.07587 0.07863 0.08354 0.08814 0.09470 0.09604 0.09912 0.11499 0.12061 0.13395 0.13782 0.14098 0.14457 0.15314 0.16577 0.16823 0.17067 0.18069 0.18354 0.19690 0.20064 0.20838 0.21565 0.22639 0.22938 0.24975 0.25973 0.27647 0.27992 0.29442 0.30436 0.32975 0.33017 0.33589 0.34462 0.34867 0.35699 0.35951 0.36380 0.37425 0.37580 0.38563 0.39559 0.40348 0.41322 0.43737 0.43939 0.45355 0.46612 0.47117 0.47826 0.48896 0.50400 0.51283 0.52488 0.53163 0.54006 0.56803 0.57118 0.58890 0.60167 0.60462 0.61799 0.62773 0.64433 0.65407 0.65803 0.67126 0.68704 0.69239 0.71150 0.72329 0.73065 0.73653 0.74539 0.75106 0.75801 0.78431 0.78629 0.81435 0.83029 0.83880 0.84103 0.84520 0.85462 0.86045 0.87702 0.88324 0.89097 0.90013 0.91730 0.91969 0.92479 0.94399 0.95391 0.96284 0.97236 0.97841 0.99450 0.99848 1.00932 1.01389 1.02327 1.03601 1.04906 1.05525 1.06070 1.07000 1.07594 1.08065 1.08779 1.09917 1.11035 1.11415 1.12525 1.13166 1.14321 1.15850 1.17157 1.18661 1.19181 1.20766 1.21004 1.21627 1.23350 1.24339 1.25029 1.26328 1.27229 1.27891 1.28314 1.30786 1.31973 1.32414 1.32676 1.35083 1.35647 1.36680 1.36840 1.37342 1.39041 1.41212 1.42343 1.42720 1.44650 1.46086 1.46640 1.47824 1.50654 1.52151 1.53066 1.53821 1.54629 1.55507 1.56909 1.60349 1.62314 1.64095 1.65523 1.67290 1.67978 1.70787 1.72658 1.75560 1.78769 1.80483 1.83108 1.86497 1.92427 1.94181 1.96354 2.03169 2.05973 2.08541 2.11051 2.11808 2.16212 2.18316 2.21701 2.33537 2.36880 2.43817 2.47599 2.50933 2.54473 2.56182 2.58457 2.58744 2.60587 2.61368 2.62798 2.64367 2.65746 2.67496 2.72889 2.76411 2.77201 2.81391 2.85195 2.89082 2.90516 2.94299 2.98243 3.01616 3.02885 3.05671 3.08070 3.09363 3.11200 3.12049 3.12684 3.13996 3.16475 3.16621 3.17602 3.19747 3.21557 3.24040 3.24609 3.26241 3.26701 3.28010 3.28643 3.29125 3.31237 3.33475 3.34867 3.36684 3.38096 3.38726 3.42506 3.45291 3.54022 3.60136 3.62352 3.66492 3.66750 3.68275 3.77487 3.81071 3.82261 3.82976 3.83934 3.85078 3.85081 3.91014 3.93774 3.94505 3.95851 3.96947 4.00780 4.08015 4.09669 4.13409 4.18079 4.18749 4.19025 4.20127 4.23176 4.33675 4.41267 4.44933 4.46908 4.49724 4.50109 4.52415 4.54185 4.54779 4.55475 4.58659 4.58761 4.60170 4.61816 4.62053 4.63231 4.66336 4.68149 4.69092 4.73075 4.73536 4.77882 4.79275 4.81134 4.82525 4.83684 4.85561 4.86702 4.91174 4.92230 4.93964 4.96817 4.96837 4.97754 4.99252 4.99924 5.02297 5.05269 5.06732 5.07159 5.07421 5.07821 5.09287 5.09709 5.10176 5.13127 5.13541 5.15241 5.18470 5.19060 5.21769 5.24964 5.25661 5.28714 5.29664 5.30275 5.31341 5.31726 5.33816 5.37928 5.38426 5.39168 5.40707 5.42478 5.46109 5.46730 5.47384 5.53680 5.56631 5.57358 5.58850 5.61102 5.63403 5.64281 5.65030 5.65263 5.69633 5.70133 5.79654 6.00930 6.25614 6.31069 6.33606 6.37555 6.44007 6.44171 6.50791 6.51430 6.52123 6.52258 6.53603 6.53797 6.55972 6.57490 6.60130 6.62011 6.64737 6.68266 6.73951 6.74794 6.77077 6.79788 6.83569 6.84779 6.85163 6.86502 6.87389 6.89257 6.90148 6.91982 6.96500 6.97025 7.03252 7.04146 7.09454 7.21637 7.23899 7.28112 7.32768 7.33732 7.58168 7.89291 7.91565 14.16170 14.17434 14.20320 14.22012 14.22769 14.23285 14.24304 14.25416 14.27036 14.27711 14.28834 14.30156 14.30695 14.31373 14.31628 14.33532 14.37540 14.43330 14.52018 14.52671 14.52970 14.54703 14.61895 14.66997 14.75871 14.80278 14.84670 14.89593 14.92261 14.93946 15.87006 19.20624 19.21437 19.22249 19.22765 19.24165 19.25226 19.26581 19.29657 19.33943 19.37736 19.41391 19.44823 19.46240 19.50244 19.52496 49.79158 49.83980 49.84742 49.88665 49.89304 49.99290 66.84178 66.93062 66.95424 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 1.136133 -0.378279 -0.417681 -0.447161 -0.857043 0.678699 0.406755 0.358538 0.252408 0.265147 -0.684425 0.560283 -0.677902 0.499300 0.581892 0.257146 -0.494039 0.258276 -0.593230 0.268422 -0.581380 0.341035 0.267107 1.00000 -3.7715 -1.3744 0.0530 4.0144 23.3334 -38.1364 -47.0853 6.2222 -0.3316 -5.0045 43.9629 -17.5070 -26.4559 6.2222 -0.3316 -5.0045 -127.7220 6.6548 4.7720 -48.0069 -98.9935 -35.9653 20.6240 5.5232 -5.3655 -6.2395 -887.2348 -330.9761 -284.3449 430.1919 -185.3769 -47.8016 -29.7936 -36.8472 -7.3465 -156.6432 -327.3032 -124.1297 -82.3297 58.2317 47.9371 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF104 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9449047 RMSD=8.412e-09 Dipole=1.3812681,0.6154626,-0.4558532 Quadrupole=24.5471804,-11.1433064,-13.403874,19.4060789,-0.3888555,-4.2036086 PG=C01 [X(B1F3H13O6)] 0 -0.6856459699 0.1459086764 0.3532381098 0 -0.907224192 -1.1841672522 0.6676365638 0 -0.2788412661 0.8938134098 1.465622115 0 0.2883585833 0.2405624001 -0.6748585499 0 -1.9561910901 0.7663575793 -0.1650150716 0 -2.7322731827 0.1017852307 -0.6450450162 0 1.9029175317 0.2368792047 -0.4542167291 0 1.3662759948 0.9674885846 2.380214455 0 4.3746680099 2.7957843001 -1.4455894517 0 -3.2844816671 -3.7741985444 0.0499148652 0 2.8132412537 0.2950015173 -0.0659332299 0 3.4092591609 0.9293038512 -0.58147543 0 -3.6071404081 -0.6928513956 -1.1412381788 0 -3.4223690921 -1.6412977502 -0.8742954053 0 2.7115957203 0.545595805 0.9386696763 0 -3.7437272826 -0.6516157192 -2.0948319271 0 4.379352057 1.8341074929 -1.3848919489 0 5.1430457142 1.5111348113 -1.8764975422 0 2.3345834021 0.9345124849 2.2993095176 0 2.697839087 0.5343295438 3.0971905491 0 -2.814429878 -3.0228187246 -0.3261894078 0 -2.0392990934 -2.8472616451 0.2244819821 0 -2.3344599529 1.4306956201 0.4238321957