Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF43 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:.0491,-.6263,.4143;-.9795,-1.2429,-.2672;.1993,.7074,-.0173;-.1558,-.68,1.7781;1.3678,-1.2939,.0962;-1.2111,1.6337,.2067;1.9488,-1.0129,-.8132;5.7922,-.1729,-1.933;-2.2937,1.5322,3.5433;-4.4949,.4492,-1.0786;2.6541,-.7332,-1.8515;2.2113,-.166,-2.4903;-2.1376,1.8519,.464;-2.2637,1.5374,1.4506;3.5663,-.3635,-1.6883;-2.7627,1.3185,-.1623;-2.3706,.9577,2.7755;-1.7182,.2515,2.8734;5.0406,.2422,-1.5025;5.3654,.6309,-.6868;-3.5338,.4704,-1.0914;-3.2193,-.4379,-1.1535;1.3767,-2.2482,.241; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141276/Gau-2599.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141276/" 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/ CONF43 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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3794 1.4098 1.3801 1.5119 1.7022 1.1152 0.9653 0.986 1.286 0.9605 0.962 0.9614 0.9622 0.9977 1.0431 1.0332 1.4502 1.6047 1.4755 0.9664 0.9602 0.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.5526 111.1098 110.4283 110.8022 105.0916 108.6768 112.7191 120.9852 114.4021 111.4992 158.9569 114.3177 116.736 108.1161 107.0821 107.2255 110.1572 118.986 107.5544 109.5619 120.2564 106.9212 124.1903 121.7869 107.8457 114.3291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 21 1 9 1 21 1 9 1 -1 -1 -1 -1 -2 -2 -2 -2 182.2516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8404 182.137 174.3204 181.344 182.1468 182.04 181.8427 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 58.9737 -64.6614 178.1292 84.1795 -53.7104 -35.0591 -172.9489 -153.7074 68.4028 -0.1348 -9.7382 118.5644 129.3927 -102.3047 51.5188 -66.6912 127.134 -17.1629 -102.0505 113.6526 99.3929 -24.3484 -146.354 89.9047 178.7092 46.1313 64.0786 -68.4993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 657.4269605796 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.82D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 49 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00078 0.00147 0.00183 0.00207 0.00255 0.00314 0.00507 0.00616 0.00917 0.01133 0.01451 0.01513 0.01791 0.02102 0.03041 0.03633 0.03809 0.04257 0.04648 0.04794 0.05231 0.05842 0.06776 0.07519 0.08227 0.09383 0.09863 0.11276 0.11564 0.11876 0.12489 0.13259 0.13673 0.13996 0.14230 0.15296 0.15605 0.16088 0.16272 0.16615 0.17873 0.23680 0.24555 0.29289 0.31027 0.38920 0.41595 0.42752 0.46244 0.46994 0.48320 0.50766 0.51461 0.54242 0.54429 0.55048 0.55112 0.55397 0.55487 0.56058 0.58413 1.07197 -4.70323063e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63996 2.65363 2.63205 2.86358 3.34087 2.03709 1.82496 1.85899 2.56836 1.82063 1.82037 1.81929 1.81958 1.87120 1.95195 1.94973 2.81116 3.14358 2.82210 1.83151 1.82001 1.83268 1.91575 1.95178 1.90513 1.94323 1.87872 1.86685 2.06430 2.08054 1.99092 1.95952 2.60553 2.08882 2.12319 1.90553 1.85979 1.84665 1.90460 2.22587 1.90730 1.96327 2.17495 1.86842 2.23874 2.25654 1.91417 1.98612 3.17929 2.97142 3.16907 2.93775 3.15627 3.19541 3.09883 3.19261 1.18364 -0.98706 -3.02790 0.63776 -1.74449 -1.44068 2.46025 2.75247 0.37021 -0.06210 -0.52110 1.98757 1.87447 -1.90004 1.05850 -0.96724 2.01997 -1.06211 -1.68840 1.51271 1.90814 -0.53173 -2.43943 1.40389 -3.02387 0.70505 1.31767 -1.23660 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00003 0.00000 -0.00004 0.00007 -0.00006 -0.00000 -0.00001 0.00006 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00004 -0.00003 -0.00020 -0.00004 0.00008 -0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00005 0.00003 -0.00003 -0.00004 -0.00020 0.00031 0.00005 -0.00000 -0.00005 0.00002 0.00027 -0.00003 0.00008 0.00003 0.00010 -0.00004 0.00002 0.00002 0.00004 -0.00001 -0.00007 0.00008 0.00004 -0.00010 0.00007 0.00001 0.00014 0.00009 0.00010 -0.00009 0.00009 -0.00002 -0.00021 -0.00020 -0.00016 0.00086 0.00042 0.00083 0.00040 0.00083 0.00039 -0.00007 -0.00084 -0.00031 -0.00043 0.00010 0.00003 -0.00013 -0.00069 0.00021 -0.00025 0.00064 0.00011 0.00010 0.00022 0.00021 0.00034 0.00027 0.00018 0.00011 0.00000 -0.00003 -0.00000 0.00003 -0.00028 -0.00005 0.00000 0.00002 0.00008 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00002 -0.00002 -0.00002 -0.00010 -0.00017 -0.00005 -0.00004 0.00037 0.00024 0.00007 -0.00001 -0.00004 -0.00004 0.00002 -0.00005 -0.00002 -0.00005 0.00003 0.00001 -0.00004 0.00007 0.00000 0.00014 0.00002 -0.00009 -0.00009 -0.00012 -0.00008 0.00001 0.00013 -0.00005 -0.00001 -0.00000 0.00002 -0.00016 0.00018 -0.00015 0.00019 -0.00015 0.00019 0.00037 -0.00010 0.00040 -0.00039 0.00010 -0.00026 -0.00024 -0.00035 -0.00044 0.00012 0.00003 -0.00016 0.00007 -0.00024 0.00000 -0.00002 -0.00045 0.00007 -0.00036 -0.00001 -0.00000 -0.00000 -0.00001 -0.00021 -0.00010 0.00000 0.00001 0.00014 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00006 -0.00005 -0.00023 0.00000 0.00011 -0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00010 0.00006 -0.00006 -0.00006 -0.00030 0.00013 0.00000 -0.00004 0.00031 0.00026 0.00033 -0.00004 0.00004 -0.00001 0.00012 -0.00010 0.00001 -0.00003 0.00008 -0.00000 -0.00011 0.00015 0.00004 0.00005 0.00010 -0.00007 0.00004 -0.00003 0.00002 -0.00007 0.00022 -0.00007 -0.00022 -0.00021 -0.00014 0.00070 0.00060 0.00068 0.00059 0.00067 0.00058 0.00030 -0.00094 0.00008 -0.00082 0.00020 -0.00023 -0.00037 -0.00103 -0.00023 -0.00013 0.00067 -0.00006 0.00018 -0.00002 0.00022 0.00032 -0.00018 0.00025 -0.00025 2.63995 2.65363 2.63205 2.86357 3.34065 2.03699 1.82496 1.85900 2.56850 1.82063 1.82036 1.81928 1.81958 1.87120 1.95201 1.94968 2.81093 3.14358 2.82221 1.83151 1.82001 1.83266 1.91574 1.95174 1.90523 1.94329 1.87866 1.86679 2.06399 2.08067 1.99092 1.95948 2.60584 2.08908 2.12352 1.90549 1.85982 1.84664 1.90472 2.22578 1.90730 1.96324 2.17503 1.86842 2.23863 2.25669 1.91421 1.98617 3.17938 2.97135 3.16911 2.93773 3.15629 3.19534 3.09905 3.19254 1.18342 -0.98727 -3.02804 0.63846 -1.74389 -1.44000 2.46084 2.75315 0.37079 -0.06180 -0.52205 1.98765 1.87365 -1.89984 1.05827 -0.96761 2.01893 -1.06234 -1.68852 1.51339 1.90808 -0.53155 -2.43945 1.40410 -3.02356 0.70487 1.31791 -1.23684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000008 0.001501 0.000570 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.329101e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.397 1.4042 1.3928 1.5153 1.7679 1.078 0.9657 0.9837 1.3591 0.9634 0.9633 0.9627 0.9629 0.9902 1.0329 1.0318 1.4876 1.6635 1.4934 0.9692 0.9631 0.9698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.7643 111.8286 109.1561 111.3391 107.6426 106.9626 118.2756 119.2061 114.0713 112.2724 149.2857 119.6803 121.6496 109.1789 106.5578 105.8051 109.1258 127.5332 109.2801 112.4869 124.6155 107.0526 128.2705 129.2903 109.6737 113.7964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 21 1 9 1 21 1 9 -1 -1 -1 -1 -2 -2 -2 182.1597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.2499 181.5742 168.3208 180.8408 183.0836 177.5499 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 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 67.8175 -56.5543 -173.486 36.5412 -99.9521 -82.5447 140.962 157.705 21.2117 -3.558 -29.857 113.8792 107.3995 -108.8644 60.6473 -55.4187 115.7357 -60.8544 -96.7379 86.672 109.3281 -30.4661 -139.769 80.4368 -173.2552 40.3961 75.4969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0196640842 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:.0491,-.6263,.4143;-.9795,-1.2429,-.2672;.1993,.7074,-.0173;-.1558,-.68,1.7781;1.3678,-1.2939,.0962;-1.2111,1.6337,.2067;1.9489,-1.0129,-.8132;5.7922,-.1729,-1.933;-2.2937,1.5322,3.5433;-4.4949,.4492,-1.0786;2.6541,-.7332,-1.8515;2.2113,-.166,-2.4903;-2.1376,1.8519,.464;-2.2637,1.5374,1.4506;3.5663,-.3635,-1.6883;-2.7627,1.3185,-.1623;-2.3706,.9577,2.7755;-1.7182,.2515,2.8734;5.0406,.2422,-1.5025;5.3654,.6309,-.6868;-3.5338,.4704,-1.0914;-3.2193,-.4379,-1.1535;1.3767,-2.2482,.241; 0.000000 1.379384 0.000000 1.409817 2.292533 0.000000 1.380117 2.275674 2.296589 0.000000 1.511888 2.375776 2.320196 2.350936 0.000000 2.595922 2.924567 1.702217 2.989334 3.903034 0.000000 2.294684 2.987684 2.579536 3.354928 1.115221 4.246230 0.000000 6.220837 7.055164 5.977038 7.029101 4.994997 7.542426 4.090323 0.000000 4.465178 4.893687 4.424128 3.546813 5.768445 3.509297 6.592111 9.913523 0.000000 4.902365 3.984893 4.819635 5.316311 6.228100 3.720010 6.612890 10.341241 5.232610 0.000000 3.454250 3.996608 3.386154 4.590522 2.400587 4.977838 1.285963 3.188750 7.662699 7.287259 0.000000 3.650176 4.035182 3.305527 4.907796 2.945124 4.714372 1.897034 3.624018 7.718956 6.880714 0.962245 0.000000 3.305302 3.384257 2.646213 3.473360 4.724219 0.985960 5.151431 8.527961 3.099766 3.147096 5.916484 5.631333 0.000000 3.332299 3.511422 2.984934 3.076865 4.799775 1.632297 5.419828 8.903392 2.092940 3.543933 6.343858 6.201374 1.043108 0.000000 4.106179 4.843207 3.908406 5.096073 2.980514 5.513941 1.950243 2.247419 8.080974 8.124966 0.997682 1.586917 6.486472 6.888718 0.000000 3.467132 3.122756 3.027912 3.815115 4.894118 1.625753 5.297018 8.862623 3.741303 2.143764 6.033689 5.688920 1.033243 1.702489 6.724159 0.000000 3.733521 4.004529 3.803540 2.929532 5.120915 2.898325 5.951507 9.491027 0.961975 4.430060 7.036829 7.070011 2.489345 1.450160 7.544399 2.985781 0.000000 3.152874 3.555581 3.498645 2.123280 4.429892 3.046095 5.351370 8.926777 1.555661 4.833910 6.512424 6.662115 2.922634 1.993823 7.008048 3.383007 0.966388 0.000000 5.416996 6.322424 5.085305 6.214141 4.290141 6.628847 3.407258 0.960473 8.995297 9.547188 2.601685 3.024495 7.614742 7.984394 1.604728 7.990409 8.587162 8.051693 0.000000 5.572797 6.629071 5.209840 6.186902 4.505424 6.712265 3.793518 1.543122 8.795852 9.869765 3.250929 3.719692 7.688279 7.974503 2.286639 8.174010 8.481748 7.937005 0.960153 0.000000 4.038206 3.184206 3.891817 4.579100 5.343095 2.904011 5.686609 9.385975 4.913820 0.961409 6.349587 5.947106 2.505423 3.035359 7.173792 1.475458 4.067372 4.366157 8.587320 8.909860 0.000000 3.629843 2.539700 3.780150 4.247080 4.830673 3.189749 5.211144 9.048980 5.176692 1.555552 5.922085 5.599254 3.004904 3.405359 6.806993 2.067810 4.255049 4.352479 8.295178 8.663520 0.963243 0.000000 2.103210 2.611689 3.191995 2.677874 0.965299 4.665595 1.721797 5.341284 6.218427 6.594960 2.881910 3.534400 5.404707 5.389526 3.473902 5.479012 5.544803 4.770430 4.760859 5.005909 5.768876 5.132769 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:-.0071,-.3392,.6477;.6336,.653,1.3602;-.0747,-.0019,-.7195;.6168,-1.558,.8216;-1.4462,-.464,1.094;1.4607,.2381,-1.4141;-2.2378,.1982,.6716;-6.0513,-.0263,-.7906;3.534,-2.5522,-.9338;3.9192,2.5532,.1462;-3.1871,.9412,.2237;-2.8905,1.6815,-.3146;2.4428,.2977,-1.4777;2.8296,-.5871,-1.0831;-3.9263,.4803,-.2628;2.7383,1.1033,-.9023;3.2659,-1.7934,-.4069;2.5767,-2.0902,.2021;-5.1449,-.1909,-1.0624;-5.1221,-1.074,-1.4388;3.022,2.2477,-.0152;2.564,2.2164,.8316;-1.5596,-.589,2.0445; 1.3055399 0.3740267 0.3518067 -24.79256 -24.77530 -24.77359 -19.33330 -19.30819 -19.30385 -19.30221 -19.29646 -19.28803 -7.00015 -1.34484 -1.30172 -1.29165 -1.24115 -1.21191 -1.19545 -1.18882 -1.18584 -1.17202 -0.74639 -0.74220 -0.73730 -0.72564 -0.71424 -0.71279 -0.71100 -0.69907 -0.67079 -0.64238 -0.64054 -0.60419 -0.59135 -0.56612 -0.56095 -0.55731 -0.55296 -0.54223 -0.53164 -0.53007 -0.52133 -0.50419 -0.49721 -0.49652 -0.49551 -0.49076 -0.48129 -0.13677 -0.12431 -0.10546 -0.09986 -0.08432 -0.06104 -0.04588 -0.03997 -0.02846 -0.01893 -0.01129 -0.00020 0.00308 0.00954 0.01330 0.02077 0.02694 0.03253 0.04206 0.04315 0.05283 0.05906 0.06168 0.06725 0.07192 0.07556 0.08780 0.09662 0.09787 0.10374 0.11626 0.12071 0.12526 0.13372 0.14361 0.14416 0.15064 0.15434 0.15962 0.16297 0.18465 0.19137 0.20090 0.20366 0.21593 0.22091 0.23004 0.24221 0.25241 0.25472 0.26752 0.30334 0.31160 0.33532 0.34401 0.35453 0.35567 0.36604 0.37276 0.38245 0.38252 0.39566 0.41560 0.42064 0.42523 0.43435 0.44921 0.45461 0.46125 0.48505 0.49473 0.50387 0.51535 0.62603 0.75386 0.77564 0.79124 0.79946 0.80162 0.81174 0.82098 0.83151 0.83843 0.86118 0.86455 0.86646 0.87965 0.89001 0.89361 0.90330 0.90966 0.93319 0.96678 1.03022 1.05649 1.07840 1.10259 1.11322 1.11441 1.12350 1.14244 1.15865 1.16810 1.18327 1.22004 1.23066 1.23279 1.24670 1.24932 1.26329 1.26987 1.27207 1.29767 1.30729 1.31491 1.32953 1.33941 1.34335 1.35919 1.37697 1.39407 1.39874 1.43108 1.45093 1.45366 1.45780 1.48857 1.50465 1.53292 1.55798 1.57989 1.60197 1.66296 1.69836 1.70138 1.74007 1.76364 1.81904 1.83538 1.83834 1.85280 1.88933 1.90356 1.91415 1.92974 1.95670 1.97157 1.98275 2.06228 2.07659 2.08309 2.09794 2.16361 2.18258 2.20030 2.23376 2.24709 2.27946 2.30833 2.35871 2.36321 2.43783 2.44894 2.47542 2.49235 2.55008 2.59197 2.59399 2.67839 2.70422 2.96133 2.96590 2.98684 2.99763 3.00105 3.02316 3.03652 3.07163 3.09020 3.10436 3.12337 3.13204 3.14976 3.15985 3.18231 3.19490 3.33027 3.44025 3.51761 3.53354 3.54136 3.54401 3.63624 3.64511 3.66274 3.66576 3.67472 3.67986 3.69980 3.70119 3.70622 3.72180 3.73531 3.73800 3.74399 3.76812 3.78506 3.84270 3.85126 3.96559 4.12139 4.15017 4.26369 4.51395 4.52760 4.78741 4.79129 4.79783 4.83527 4.88193 4.95279 5.13449 5.14713 5.21891 5.23184 5.34989 5.46696 5.46871 5.47724 5.54697 5.56046 5.68537 5.80719 6.15852 6.16956 6.25885 6.26784 6.30317 6.36409 6.43224 6.45707 6.49376 14.42446 49.69402 49.70399 49.72449 49.74206 49.75154 49.77382 66.69438 66.70378 66.71490 1-A. -1.8511 -0.0874 -1.0835 2.1467 26.2569 -39.8568 -52.6943 5.3351 2.2556 5.4680 48.3550 -17.7588 -30.5962 5.3351 2.2556 5.4680 -186.6093 -6.6220 13.0467 46.5438 -9.9597 -50.1620 -8.3572 -11.1647 -8.1515 15.7324 -361.3272 -406.9592 -320.5352 265.8408 230.4578 -33.1926 49.8917 -13.5968 4.3974 -217.1799 -435.2815 -124.6301 117.9249 18.9470 20.8227 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:.0377,-.3768,.501;-.6434,-.7621,-.6562;.176,1.0204,.5277;-.5904,-.846,1.6522;1.4295,-.9758,.4815;-1.2799,2.0023,.7317;1.9557,-1.0533,-.4561;5.7634,-.2818,-2.1807;-3.0211,.7371,3.6678;-3.7526,.5627,-1.6582;2.654,-1.1856,-1.6146;2.1817,-1.3096,-2.4445;-2.2583,2.0562,.8187;-2.5087,1.5185,1.6643;3.4807,-.6678,-1.785;-2.6411,1.5781,-.0116;-2.7338,.547,2.7682;-2.0648,-.1539,2.7873;4.906,.1425,-2.0662;5.0541,1.0934,-2.1043;-2.9144,.7472,-1.222;-2.3233,-.016,-1.3144;1.5236,-1.7713,1.0209; 0.000000 1.397005 0.000000 1.404242 2.291341 0.000000 1.392823 2.310537 2.309822 0.000000 1.515343 2.374280 2.357543 2.338322 0.000000 2.729370 3.158065 1.767911 3.071684 4.033922 0.000000 2.247769 2.623054 2.904338 3.312265 1.077982 4.606162 0.000000 6.323254 6.603164 6.344245 7.441804 5.133319 7.956571 4.250570 0.000000 4.541548 5.157311 4.490237 3.532246 5.735379 3.640469 6.706790 10.602361 0.000000 4.462247 3.525086 4.519016 4.789819 5.813773 3.728048 6.053230 9.567670 5.378789 0.000000 3.460472 3.459881 3.949156 4.616703 2.436618 5.580605 1.359119 3.287163 7.987945 6.640994 0.000000 3.760650 3.388024 4.276066 4.968143 3.039508 5.747944 2.017511 3.735577 8.283563 6.272087 0.962883 0.000000 3.360420 3.567409 2.661511 3.449535 4.786125 0.983736 5.390025 8.877513 3.230975 3.255566 6.368750 6.456795 0.000000 3.380847 3.750433 2.957716 3.044808 4.809435 1.616736 5.571539 9.298028 2.210637 3.674253 6.687113 6.846920 1.032928 0.000000 4.143011 4.276819 4.372550 5.331082 3.072336 6.010523 2.059132 2.348687 8.601173 7.338278 0.990195 1.591879 6.865537 7.249219 0.000000 3.355640 3.143679 2.921933 3.584592 4.830645 1.607835 5.315277 8.876862 3.793340 2.231129 6.184251 6.125029 1.031752 1.682203 6.757551 0.000000 3.697973 4.220192 3.702859 2.789247 4.988127 2.894631 5.911775 9.868169 0.963296 4.542121 7.158172 7.401402 2.510834 1.487600 7.799202 2.966278 0.000000 3.114012 3.774599 3.392023 1.985169 4.266393 3.080669 5.243360 9.272359 1.576011 4.808793 6.535106 6.836583 2.966053 2.062804 7.205683 3.341493 0.969192 0.000000 5.528171 5.796786 5.465523 6.709328 4.452800 7.039392 3.567413 0.963434 9.801637 8.678414 2.653155 3.110231 7.956938 8.413638 1.663511 7.952407 9.050004 8.499187 0.000000 5.840665 6.164580 5.543340 7.052211 4.909723 6.999227 4.113949 1.549190 9.932445 8.834007 3.345742 3.760443 7.933655 8.460521 2.383168 7.989392 9.202820 8.727071 0.963107 0.000000 3.598298 2.784941 3.561863 4.024983 4.974034 2.839700 5.248532 8.791047 4.890970 0.962725 5.907388 5.629829 2.511691 3.015066 6.573929 1.493392 3.999298 4.196245 7.889100 8.024747 0.000000 3.000084 1.952418 3.273193 3.534478 4.269697 3.057574 4.485831 8.137269 5.086890 1.579882 5.121644 4.821285 2.974671 3.355931 5.859352 2.083147 4.141641 4.112152 7.270010 7.502069 0.969811 0.000000 2.103012 2.920091 3.138898 2.392501 0.965726 4.709914 1.698176 5.517623 5.826899 6.361076 2.926894 3.557378 5.384589 5.243746 3.594576 5.443234 5.153009 4.314221 4.963223 5.517030 5.574032 4.830448 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:.0728,-.5253,.2972;.1418,.5896,1.1361;.2169,-.1227,-1.0404;1.0163,-1.4908,.6403;-1.2911,-1.1703,.4383;1.7836,.5101,-1.5604;-2.1571,-.5439,.5788;-6.1239,-.0217,-.8564;4.3018,-1.9295,-.5804;2.7617,2.9474,1.0855;-3.2769,.2017,.7717;-3.2139,1.0474,1.2278;2.7047,.7749,-1.3385;3.1733,-.0692,-.9713;-3.9909,.2536,.0875;2.6222,1.4717,-.582;3.6443,-1.2957,-.2737;2.9242,-1.7703,.1685;-5.2319,.3041,-1.0191;-5.205,.6097,-1.9321;2.2225,2.3484,.559;1.5154,1.9768,1.109;-1.3026,-1.9453,1.0143; 1.4027155 0.3735781 0.3486290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.83D-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 -7.28280375e-01 -3.43927819e-02 -4.26281972e-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 0.004801616 -0.003245575 0.000491893 -0.006561882 -0.001208254 -0.004857294 0.000621716 0.005988235 -0.003022335 -0.003117477 0.001178465 0.007822372 0.001340078 -0.002055615 0.000093572 0.000661549 0.000551763 -0.000285879 -0.002144781 -0.000218576 0.002379194 0.003228532 -0.001144585 -0.001906558 -0.000849019 0.001250487 0.002980207 -0.003296596 0.000130110 -0.001085674 0.001556733 0.000533824 -0.001475009 -0.000818904 0.000920163 -0.002081005 0.000107103 -0.000282948 -0.000261066 0.000063938 0.000763821 -0.002135031 -0.000687524 -0.000091186 -0.000397393 0.001238006 0.001375990 0.001473441 -0.000577153 0.000593281 -0.000927218 0.003461640 -0.003782771 0.000097973 -0.002267165 -0.000535389 -0.000524149 0.001375365 0.002133538 0.002853258 0.000654992 0.000838489 0.000232278 0.002033185 -0.003684435 -0.000267069 -0.000823953 -0.000008832 0.000801491 0.007822372 0.002303349 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902066132071 -783.902068708240 -0.000002576169 -783.902068683988 0.000000024251 -783.902068757707 -0.000000073719 -783.902068758025 -0.000000000318 -783.902068758151 -0.000000000126 -783.902068758142 0.000000000010 -783.902068758 7 7.815343177259e+02 -3.167181127008e+03 9.415104077753e+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) PT17337.900S Wed Jun 28 09:33:34 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 0.978849 -0.357425 -0.429623 -0.415690 -0.726719 0.352345 0.602445 0.316277 0.322315 0.323134 -0.684398 0.307118 -0.602675 0.492891 0.499219 0.528875 -0.581951 0.335609 -0.610352 0.311378 -0.586208 0.319654 0.304935 1.00000 -24.79355 -24.79170 -24.78844 -19.34125 -19.32500 -19.29528 -19.29261 -19.28899 -19.27962 -7.01560 -1.35177 -1.30851 -1.30488 -1.24745 -1.22181 -1.18402 -1.17957 -1.17898 -1.16393 -0.75206 -0.74903 -0.74457 -0.73381 -0.70860 -0.70775 -0.70633 -0.68962 -0.67916 -0.65438 -0.64593 -0.60331 -0.59133 -0.56888 -0.56277 -0.55949 -0.55398 -0.54637 -0.53925 -0.53353 -0.52727 -0.51550 -0.50832 -0.49004 -0.48823 -0.48641 -0.47133 -0.13578 -0.12085 -0.10521 -0.09785 -0.07462 -0.07239 -0.04043 -0.03395 -0.03004 -0.01654 -0.00533 -0.00198 0.00491 0.01186 0.01428 0.01942 0.02765 0.03689 0.03943 0.04440 0.05193 0.05831 0.06451 0.06692 0.07475 0.07736 0.08147 0.09091 0.09351 0.10620 0.11450 0.11743 0.12214 0.12633 0.13401 0.14707 0.14940 0.15642 0.15909 0.16452 0.17836 0.18108 0.19194 0.20124 0.20688 0.22713 0.22854 0.23618 0.24364 0.25709 0.28762 0.30141 0.33368 0.33579 0.34530 0.35580 0.36729 0.36825 0.37534 0.37832 0.39003 0.39736 0.41078 0.41858 0.42127 0.43113 0.44592 0.46344 0.46612 0.48129 0.48812 0.50489 0.52384 0.62720 0.75616 0.76881 0.78792 0.79278 0.80892 0.81816 0.83316 0.84301 0.84506 0.86064 0.87026 0.87484 0.88339 0.88919 0.90127 0.90745 0.91312 0.92824 0.95572 1.00904 1.06285 1.08606 1.11383 1.11813 1.12667 1.12939 1.14073 1.15790 1.18065 1.19597 1.20027 1.22730 1.23400 1.25215 1.25807 1.26699 1.27260 1.28392 1.29120 1.30290 1.30556 1.31762 1.33006 1.34334 1.35745 1.36506 1.38075 1.38963 1.39819 1.42723 1.44716 1.47325 1.48341 1.49450 1.54551 1.56111 1.57758 1.60395 1.67247 1.71192 1.71870 1.73063 1.78696 1.79763 1.83988 1.85090 1.86111 1.88018 1.89961 1.92228 1.93567 1.95959 2.00615 2.02962 2.08431 2.09213 2.10219 2.12447 2.13591 2.18505 2.20392 2.21338 2.24845 2.26568 2.32036 2.33541 2.34882 2.42718 2.45973 2.50889 2.51749 2.54561 2.58702 2.59335 2.67776 2.70082 2.92220 2.97583 2.97932 2.98450 2.99028 2.99352 3.01325 3.03588 3.07438 3.08398 3.09545 3.11772 3.13535 3.16455 3.18971 3.20208 3.31200 3.43968 3.54336 3.55914 3.56336 3.57653 3.61121 3.62988 3.65005 3.65578 3.65848 3.67196 3.68161 3.69303 3.70092 3.71820 3.72712 3.75137 3.75314 3.75984 3.76680 3.82640 3.84074 3.95081 4.10104 4.11857 4.23870 4.50141 4.52122 4.78843 4.79237 4.79712 4.81957 4.87911 4.94946 5.12733 5.14182 5.20809 5.21783 5.33484 5.47821 5.48105 5.48966 5.51837 5.54032 5.63580 5.74170 6.15868 6.16273 6.24129 6.25829 6.32601 6.34623 6.41841 6.47092 6.48493 14.39491 49.70007 49.70622 49.73479 49.73986 49.74467 49.77924 66.68211 66.69322 66.70263 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 1.037120 -0.409843 -0.374178 -0.455874 -0.758496 0.336937 0.620518 0.314440 0.338623 0.337696 -0.727132 0.311047 -0.500353 0.482850 0.503303 0.484366 -0.614419 0.336239 -0.627302 0.316415 -0.627596 0.328957 0.346684 1.00000 -8.84314449e-01 1.45080386e-01 -5.96628708e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2477 0.3688 -0.1516 2.2828 23.1951 -39.5724 -50.5074 -3.2977 5.9652 3.5498 45.4900 -17.2775 -28.2125 -3.2977 5.9652 3.5498 -193.7547 2.3777 -6.8496 42.0472 -5.3117 -69.1671 -22.6405 10.4978 22.5666 26.3753 -379.7881 -388.1341 -274.7427 -167.6395 340.4050 29.1731 43.8421 66.2177 4.0098 -320.2244 -328.8726 -101.7739 51.4989 15.5245 -14.0237 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9020688 1.578E-9 1.042E-5 25.2658235,-21.6501592,-3.6156643,-5.0811527,-17.8292425,1.8078291 C01 [X(B1F3H13O6)] 0.7614914 -0.0586138 -0.4725624 0.000020512 0.000019413 -0.000005260 -0.000019979 0.000003780 -0.000008977 0.000005724 -0.000008057 0.000005679 0.000000303 -0.000016004 0.000003066 0.000006128 0.000003109 0.000017907 -0.000005687 -0.000019790 -0.000027879 0.000000637 -0.000003661 0.000004453 0.000003040 -0.000001948 -0.000000400 0.000000926 -0.000001732 0.000001947 -0.000000267 -0.000000064 -0.000004482 -0.000031309 0.000010116 0.000007553 0.000015411 -0.000002493 -0.000012003 -0.000000040 0.000022298 0.000014728 -0.000003257 -0.000015134 0.000021988 0.000004812 0.000003128 -0.000007270 0.000008494 0.000004280 -0.000008420 -0.000006867 0.000011708 -0.000006493 0.000005313 -0.000003765 -0.000000396 0.000010397 -0.000011447 -0.000000410 -0.000010560 0.000004739 0.000000968 -0.000000923 0.000006823 0.000012169 0.000001377 -0.000003362 -0.000006813 -0.000004184 -0.000001937 -0.000001655 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:.0377,-.3768,.501;-.6434,-.7621,-.6562;.176,1.0204,.5277;-.5904,-.846,1.6522;1.4295,-.9758,.4815;-1.2799,2.0023,.7317;1.9557,-1.0533,-.4561;5.7634,-.2818,-2.1807;-3.0211,.7371,3.6678;-3.7526,.5627,-1.6582;2.654,-1.1856,-1.6146;2.1817,-1.3096,-2.4445;-2.2583,2.0562,.8187;-2.5087,1.5185,1.6643;3.4807,-.6678,-1.785;-2.6411,1.5781,-.0116;-2.7338,.547,2.7682;-2.0648,-.1539,2.7873;4.906,.1425,-2.0662;5.0541,1.0934,-2.1043;-2.9144,.7472,-1.222;-2.3233,-.016,-1.3144;1.5236,-1.7713,1.0209; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF43 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:.0377,-.3768,.501;-.6434,-.7621,-.6562;.176,1.0204,.5277;-.5904,-.846,1.6522;1.4295,-.9758,.4815;-1.2799,2.0023,.7317;1.9557,-1.0533,-.4561;5.7634,-.2818,-2.1807;-3.0211,.7371,3.6678;-3.7526,.5627,-1.6582;2.654,-1.1856,-1.6146;2.1817,-1.3096,-2.4445;-2.2583,2.0562,.8187;-2.5087,1.5185,1.6643;3.4807,-.6678,-1.785;-2.6411,1.5781,-.0116;-2.7338,.547,2.7682;-2.0648,-.1539,2.7873;4.906,.1425,-2.0662;5.0541,1.0934,-2.1043;-2.9144,.7472,-1.222;-2.3233,-.016,-1.3144;1.5236,-1.7713,1.0209; Optimization basicity/ CONF43 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/CONF43/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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.397 1.4042 1.3928 1.5153 1.7679 1.078 0.9657 0.9837 1.3591 0.9634 0.9633 0.9627 0.9629 0.9902 1.0329 1.0318 1.4876 1.6635 1.4934 0.9692 0.9631 0.9698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.7643 111.8286 109.1561 111.3391 107.6426 106.9626 118.2756 119.2061 114.0713 112.2724 149.2857 119.6803 121.6496 109.1789 106.5578 105.8051 109.1258 127.5332 109.2801 112.4869 124.6155 107.0526 128.2705 129.2903 109.6737 113.7964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 21 1 9 1 21 1 9 1 -1 -1 -1 -1 -2 -2 -2 -2 182.1597 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2499 181.5742 168.3208 180.8408 183.0836 177.5499 182.9232 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 67.8175 -56.5543 -173.486 36.5412 -99.9521 -82.5447 140.962 157.705 21.2117 -3.558 -29.857 113.8792 107.3995 -108.8644 60.6473 -55.4187 115.7357 -60.8544 -96.7379 86.672 109.3281 -30.4661 -139.769 80.4368 -173.2552 40.3961 75.4969 -70.8517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00045 0.00085 0.00090 0.00096 0.00125 0.00163 0.00208 0.00331 0.00416 0.00492 0.00988 0.00999 0.01126 0.01524 0.01728 0.01976 0.02032 0.02228 0.02702 0.02839 0.03031 0.03145 0.03269 0.03529 0.03576 0.03993 0.04505 0.04595 0.04961 0.05147 0.06477 0.07675 0.08011 0.08888 0.09110 0.09709 0.09800 0.10377 0.10415 0.11292 0.13487 0.15420 0.18044 0.25581 0.28334 0.29430 0.30055 0.33134 0.36220 0.39632 0.40328 0.44635 0.44850 0.50763 0.51111 0.52699 0.53480 0.53741 0.53834 0.53945 0.53966 0.82639 Angle between quadratic step and forces= 76.00 degrees. 1 2 3 0.00428010 0.00000919 0.00000000 0.00000467 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63996 2.65363 2.63205 2.86358 3.34087 2.03709 1.82496 1.85899 2.56836 1.82063 1.82037 1.81929 1.81958 1.87120 1.95195 1.94973 2.81116 3.14358 2.82210 1.83151 1.82001 1.83268 1.91575 1.95178 1.90513 1.94323 1.87872 1.86685 2.06430 2.08054 1.99092 1.95952 2.60553 2.08882 2.12319 1.90553 1.85979 1.84665 1.90460 2.22587 1.90730 1.96327 2.17495 1.86842 2.23874 2.25654 1.91417 1.98612 3.17929 2.97142 3.16907 2.93775 3.15627 3.19541 3.09883 3.19261 1.18364 -0.98706 -3.02790 0.63776 -1.74449 -1.44068 2.46025 2.75247 0.37021 -0.06210 -0.52110 1.98757 1.87447 -1.90004 1.05850 -0.96724 2.01997 -1.06211 -1.68840 1.51271 1.90814 -0.53173 -2.43943 1.40389 -3.02387 0.70505 1.31767 -1.23660 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00003 -0.00001 0.00011 -0.00117 -0.00052 0.00002 0.00005 0.00087 -0.00000 0.00001 -0.00001 -0.00004 -0.00003 0.00022 -0.00018 -0.00062 0.00014 0.00051 0.00004 0.00001 -0.00005 0.00004 -0.00014 0.00037 0.00020 -0.00030 -0.00017 -0.00087 -0.00010 -0.00007 -0.00014 0.00155 0.00189 0.00098 0.00011 -0.00007 -0.00011 0.00008 -0.00028 -0.00002 -0.00012 0.00095 0.00006 -0.00095 0.00108 0.00007 0.00041 0.00023 0.00012 -0.00052 -0.00049 -0.00027 -0.00011 0.00030 -0.00006 -0.00266 -0.00265 -0.00237 0.00421 0.00465 0.00413 0.00458 0.00415 0.00459 0.00601 -0.00412 0.00120 -0.00433 0.00099 -0.00435 -0.00436 -0.00440 -0.00607 0.00074 -0.00092 -0.00011 0.00068 -0.00019 0.00060 0.00244 -0.00087 0.00268 -0.00063 -0.00006 -0.00003 -0.00001 0.00011 -0.00117 -0.00052 0.00002 0.00005 0.00087 -0.00000 0.00001 -0.00001 -0.00004 -0.00003 0.00022 -0.00018 -0.00062 0.00014 0.00051 0.00004 0.00001 -0.00005 0.00004 -0.00014 0.00037 0.00020 -0.00030 -0.00017 -0.00087 -0.00010 -0.00007 -0.00014 0.00155 0.00189 0.00097 0.00010 -0.00007 -0.00011 0.00008 -0.00028 -0.00002 -0.00012 0.00095 0.00006 -0.00095 0.00108 0.00007 0.00041 0.00023 0.00012 -0.00052 -0.00049 -0.00027 -0.00011 0.00030 -0.00006 -0.00266 -0.00265 -0.00237 0.00421 0.00465 0.00413 0.00458 0.00415 0.00459 0.00601 -0.00413 0.00120 -0.00433 0.00100 -0.00435 -0.00436 -0.00440 -0.00607 0.00074 -0.00092 -0.00011 0.00068 -0.00019 0.00060 0.00244 -0.00087 0.00268 -0.00063 2.63990 2.65361 2.63204 2.86369 3.33969 2.03657 1.82497 1.85904 2.56923 1.82062 1.82037 1.81928 1.81955 1.87116 1.95217 1.94954 2.81053 3.14372 2.82261 1.83154 1.82002 1.83263 1.91579 1.95164 1.90550 1.94344 1.87842 1.86668 2.06343 2.08044 1.99085 1.95939 2.60708 2.09070 2.12416 1.90563 1.85971 1.84654 1.90469 2.22559 1.90728 1.96315 2.17590 1.86848 2.23779 2.25762 1.91423 1.98653 3.17951 2.97154 3.16855 2.93727 3.15600 3.19530 3.09913 3.19255 1.18098 -0.98971 -3.03027 0.64198 -1.73984 -1.43654 2.46483 2.75662 0.37480 -0.05609 -0.52523 1.98877 1.87014 -1.89904 1.05415 -0.97160 2.01557 -1.06817 -1.68765 1.51179 1.90802 -0.53105 -2.43962 1.40449 -3.02143 0.70418 1.32035 -1.23723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000008 0.011257 0.004285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.527562e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 660.2542505595 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) -0.0199178113 0.000000 1.397005 0.000000 1.404242 2.291341 0.000000 1.392823 2.310537 2.309822 0.000000 1.515343 2.374280 2.357543 2.338322 0.000000 2.729370 3.158065 1.767911 3.071684 4.033922 0.000000 2.247769 2.623054 2.904338 3.312265 1.077982 4.606162 0.000000 6.323254 6.603164 6.344245 7.441804 5.133319 7.956571 4.250570 0.000000 4.541548 5.157311 4.490237 3.532246 5.735379 3.640469 6.706790 10.602361 0.000000 4.462247 3.525086 4.519016 4.789819 5.813773 3.728048 6.053230 9.567670 5.378789 0.000000 3.460472 3.459881 3.949156 4.616703 2.436618 5.580605 1.359119 3.287163 7.987945 6.640994 0.000000 3.760650 3.388024 4.276066 4.968143 3.039508 5.747944 2.017511 3.735577 8.283563 6.272087 0.962883 0.000000 3.360420 3.567409 2.661511 3.449535 4.786125 0.983736 5.390025 8.877513 3.230975 3.255566 6.368750 6.456795 0.000000 3.380847 3.750433 2.957716 3.044808 4.809435 1.616736 5.571539 9.298028 2.210637 3.674253 6.687113 6.846920 1.032928 0.000000 4.143011 4.276819 4.372550 5.331082 3.072336 6.010523 2.059132 2.348687 8.601173 7.338278 0.990195 1.591879 6.865537 7.249219 0.000000 3.355640 3.143679 2.921933 3.584592 4.830645 1.607835 5.315277 8.876862 3.793340 2.231129 6.184251 6.125029 1.031752 1.682203 6.757551 0.000000 3.697973 4.220192 3.702859 2.789247 4.988127 2.894631 5.911775 9.868169 0.963296 4.542121 7.158172 7.401402 2.510834 1.487600 7.799202 2.966278 0.000000 3.114012 3.774599 3.392023 1.985169 4.266393 3.080669 5.243360 9.272359 1.576011 4.808793 6.535106 6.836583 2.966053 2.062804 7.205683 3.341493 0.969192 0.000000 5.528171 5.796786 5.465523 6.709328 4.452800 7.039392 3.567413 0.963434 9.801637 8.678414 2.653155 3.110231 7.956938 8.413638 1.663511 7.952407 9.050004 8.499187 0.000000 5.840665 6.164580 5.543340 7.052211 4.909723 6.999227 4.113949 1.549190 9.932445 8.834007 3.345742 3.760443 7.933655 8.460521 2.383168 7.989392 9.202820 8.727071 0.963107 0.000000 3.598298 2.784941 3.561863 4.024983 4.974034 2.839700 5.248532 8.791047 4.890970 0.962725 5.907388 5.629829 2.511691 3.015066 6.573929 1.493392 3.999298 4.196245 7.889100 8.024747 0.000000 3.000084 1.952418 3.273193 3.534478 4.269697 3.057574 4.485831 8.137269 5.086890 1.579882 5.121644 4.821285 2.974671 3.355931 5.859352 2.083147 4.141641 4.112152 7.270010 7.502069 0.969811 0.000000 2.103012 2.920091 3.138898 2.392501 0.965726 4.709914 1.698176 5.517623 5.826899 6.361076 2.926894 3.557378 5.384589 5.243746 3.594576 5.443234 5.153009 4.314221 4.963223 5.517030 5.574032 4.830448 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:.0728,-.5253,.2972;.1418,.5896,1.1361;.2169,-.1227,-1.0404;1.0163,-1.4908,.6403;-1.2911,-1.1703,.4383;1.7836,.5101,-1.5604;-2.1571,-.5439,.5788;-6.1239,-.0217,-.8564;4.3018,-1.9295,-.5804;2.7617,2.9474,1.0855;-3.2769,.2017,.7717;-3.2139,1.0474,1.2278;2.7047,.7749,-1.3385;3.1733,-.0692,-.9713;-3.9909,.2536,.0875;2.6222,1.4717,-.582;3.6443,-1.2957,-.2737;2.9242,-1.7703,.1685;-5.2319,.3041,-1.0191;-5.205,.6097,-1.9321;2.2225,2.3484,.559;1.5154,1.9768,1.109;-1.3026,-1.9453,1.0143; 1.4027155 0.3735781 0.3486290 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.83D-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 -783.902068758136 -783.902068758 1 7.815343131174e+02 -3.167181128081e+03 9.415104134570e+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= 2.76D+01 1.14D+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= 1.94D+00 1.90D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.65D-02 1.79D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.89D-05 9.31D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.01D-07 2.58D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.06D-11 1.42D-06. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.80D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.317 -2.516 61.644 0.236 0.840 56.255 75.213 -2.048 73.090 0.120 0.435 69.582 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2786.300S Wed Jun 28 09:39:39 2023 -24.79355 -24.79170 -24.78844 -19.34125 -19.32500 -19.29528 -19.29261 -19.28899 -19.27962 -7.01560 -1.35177 -1.30851 -1.30488 -1.24745 -1.22181 -1.18402 -1.17957 -1.17898 -1.16393 -0.75206 -0.74903 -0.74457 -0.73381 -0.70860 -0.70775 -0.70633 -0.68962 -0.67916 -0.65438 -0.64593 -0.60331 -0.59133 -0.56888 -0.56277 -0.55949 -0.55398 -0.54637 -0.53925 -0.53353 -0.52727 -0.51550 -0.50832 -0.49004 -0.48823 -0.48641 -0.47132 -0.13578 -0.12085 -0.10521 -0.09785 -0.07462 -0.07239 -0.04043 -0.03395 -0.03004 -0.01654 -0.00533 -0.00198 0.00491 0.01186 0.01428 0.01942 0.02765 0.03689 0.03943 0.04440 0.05193 0.05831 0.06451 0.06692 0.07475 0.07736 0.08147 0.09091 0.09351 0.10620 0.11450 0.11743 0.12214 0.12633 0.13401 0.14707 0.14940 0.15642 0.15909 0.16452 0.17836 0.18108 0.19194 0.20124 0.20688 0.22713 0.22854 0.23618 0.24364 0.25709 0.28762 0.30141 0.33368 0.33579 0.34530 0.35580 0.36729 0.36825 0.37534 0.37832 0.39003 0.39736 0.41078 0.41858 0.42127 0.43113 0.44592 0.46344 0.46612 0.48129 0.48812 0.50489 0.52384 0.62720 0.75616 0.76881 0.78792 0.79278 0.80892 0.81816 0.83316 0.84301 0.84506 0.86064 0.87026 0.87484 0.88339 0.88919 0.90127 0.90745 0.91312 0.92824 0.95572 1.00904 1.06285 1.08606 1.11383 1.11813 1.12667 1.12939 1.14073 1.15790 1.18065 1.19597 1.20027 1.22730 1.23400 1.25215 1.25807 1.26699 1.27260 1.28392 1.29120 1.30290 1.30556 1.31762 1.33006 1.34334 1.35745 1.36506 1.38075 1.38963 1.39819 1.42723 1.44716 1.47325 1.48341 1.49450 1.54551 1.56111 1.57758 1.60395 1.67247 1.71192 1.71870 1.73063 1.78696 1.79763 1.83988 1.85090 1.86111 1.88018 1.89961 1.92228 1.93567 1.95959 2.00615 2.02962 2.08431 2.09213 2.10219 2.12447 2.13591 2.18505 2.20392 2.21338 2.24845 2.26568 2.32036 2.33541 2.34882 2.42718 2.45973 2.50889 2.51749 2.54561 2.58702 2.59335 2.67776 2.70082 2.92220 2.97583 2.97932 2.98450 2.99028 2.99352 3.01325 3.03588 3.07438 3.08398 3.09545 3.11772 3.13535 3.16455 3.18971 3.20208 3.31200 3.43968 3.54336 3.55914 3.56336 3.57653 3.61121 3.62988 3.65005 3.65578 3.65848 3.67196 3.68161 3.69303 3.70092 3.71820 3.72712 3.75137 3.75314 3.75984 3.76680 3.82640 3.84074 3.95081 4.10104 4.11857 4.23870 4.50141 4.52122 4.78843 4.79237 4.79712 4.81957 4.87911 4.94946 5.12733 5.14182 5.20809 5.21783 5.33484 5.47821 5.48105 5.48966 5.51837 5.54032 5.63580 5.74170 6.15868 6.16273 6.24129 6.25829 6.32601 6.34623 6.41841 6.47092 6.48493 14.39491 49.70007 49.70622 49.73479 49.73986 49.74467 49.77924 66.68211 66.69322 66.70263 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 1.037120 -0.409843 -0.374178 -0.455874 -0.758496 0.336937 0.620518 0.314440 0.338623 0.337696 -0.727133 0.311047 -0.500353 0.482850 0.503303 0.484366 -0.614420 0.336239 -0.627302 0.316415 -0.627596 0.328957 0.346684 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 1.037120 -0.409843 -0.374178 -0.455874 0.208705 0.087218 0.803799 0.060442 0.003553 0.039058 1.00000 -8.84314208e-01 1.45080524e-01 -5.96630518e-02 7.03174858e+01 -2.51602502e+00 6.16439401e+01 2.36341210e-01 8.39734413e-01 5.62546397e+01 -4.8778 0.0003 0.0006 0.0009 1.3100 2.3270 10.6006 18.1372 33.7988 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 -783.9020688 1.315E-9 1.042E-5 0.1723864 0.1923462 -783.7097225 -783.7087783 -783.7812828 25.2658218,-21.6501589,-3.6156629,-5.0811538,-17.8292424,1.8078293 C01 [X(B1F3H13O6)] 0.7614912 -0.0586135 -0.4725624 2.1019153 -0.170906 -0.1436078 -0.2518264 1.817824 0.0876473 -0.0000622 0.0045111 1.8215612 -0.8003121 0.0250969 -0.2376617 0.018309 -0.5002459 -0.1214797 -0.3053916 -0.0831477 -0.8299468 -0.6538734 0.0797858 0.0488994 0.1905257 -1.0633201 -0.0735407 0.0281694 -0.0318807 -0.4414851 -0.7360652 0.0121725 0.3300941 -0.0095714 -0.5180939 0.1292028 0.3277363 0.0979643 -0.908707 -1.2737261 0.2595107 0.3494637 0.2617786 -0.5216329 -0.0803814 0.4163364 -0.0292144 -1.0205602 0.7174498 -0.1619189 -0.0625737 -0.1156344 0.4582463 0.0268786 -0.0444274 0.0266414 0.2888108 0.7912675 -0.0415675 -0.6446558 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internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 660.2542505595 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) -0.0199178113 0.000000 1.397005 0.000000 1.404242 2.291341 0.000000 1.392823 2.310537 2.309822 0.000000 1.515343 2.374280 2.357543 2.338322 0.000000 2.729370 3.158065 1.767911 3.071684 4.033922 0.000000 2.247769 2.623054 2.904338 3.312265 1.077982 4.606162 0.000000 6.323254 6.603164 6.344245 7.441804 5.133319 7.956571 4.250570 0.000000 4.541548 5.157311 4.490237 3.532246 5.735379 3.640469 6.706790 10.602361 0.000000 4.462247 3.525086 4.519016 4.789819 5.813773 3.728048 6.053230 9.567670 5.378789 0.000000 3.460472 3.459881 3.949156 4.616703 2.436618 5.580605 1.359119 3.287163 7.987945 6.640994 0.000000 3.760650 3.388024 4.276066 4.968143 3.039508 5.747944 2.017511 3.735577 8.283563 6.272087 0.962883 0.000000 3.360420 3.567409 2.661511 3.449535 4.786125 0.983736 5.390025 8.877513 3.230975 3.255566 6.368750 6.456795 0.000000 3.380847 3.750433 2.957716 3.044808 4.809435 1.616736 5.571539 9.298028 2.210637 3.674253 6.687113 6.846920 1.032928 0.000000 4.143011 4.276819 4.372550 5.331082 3.072336 6.010523 2.059132 2.348687 8.601173 7.338278 0.990195 1.591879 6.865537 7.249219 0.000000 3.355640 3.143679 2.921933 3.584592 4.830645 1.607835 5.315277 8.876862 3.793340 2.231129 6.184251 6.125029 1.031752 1.682203 6.757551 0.000000 3.697973 4.220192 3.702859 2.789247 4.988127 2.894631 5.911775 9.868169 0.963296 4.542121 7.158172 7.401402 2.510834 1.487600 7.799202 2.966278 0.000000 3.114012 3.774599 3.392023 1.985169 4.266393 3.080669 5.243360 9.272359 1.576011 4.808793 6.535106 6.836583 2.966053 2.062804 7.205683 3.341493 0.969192 0.000000 5.528171 5.796786 5.465523 6.709328 4.452800 7.039392 3.567413 0.963434 9.801637 8.678414 2.653155 3.110231 7.956938 8.413638 1.663511 7.952407 9.050004 8.499187 0.000000 5.840665 6.164580 5.543340 7.052211 4.909723 6.999227 4.113949 1.549190 9.932445 8.834007 3.345742 3.760443 7.933655 8.460521 2.383168 7.989392 9.202820 8.727071 0.963107 0.000000 3.598298 2.784941 3.561863 4.024983 4.974034 2.839700 5.248532 8.791047 4.890970 0.962725 5.907388 5.629829 2.511691 3.015066 6.573929 1.493392 3.999298 4.196245 7.889100 8.024747 0.000000 3.000084 1.952418 3.273193 3.534478 4.269697 3.057574 4.485831 8.137269 5.086890 1.579882 5.121644 4.821285 2.974671 3.355931 5.859352 2.083147 4.141641 4.112152 7.270010 7.502069 0.969811 0.000000 2.103012 2.920091 3.138898 2.392501 0.965726 4.709914 1.698176 5.517623 5.826899 6.361076 2.926894 3.557378 5.384589 5.243746 3.594576 5.443234 5.153009 4.314221 4.963223 5.517030 5.574032 4.830448 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:.0728,-.5253,.2972;.1418,.5896,1.1361;.2169,-.1227,-1.0404;1.0163,-1.4908,.6403;-1.2911,-1.1703,.4383;1.7836,.5101,-1.5604;-2.1571,-.5439,.5788;-6.1239,-.0217,-.8564;4.3018,-1.9295,-.5804;2.7617,2.9474,1.0855;-3.2769,.2017,.7717;-3.2139,1.0474,1.2278;2.7047,.7749,-1.3385;3.1733,-.0692,-.9713;-3.9909,.2536,.0875;2.6222,1.4717,-.582;3.6443,-1.2957,-.2737;2.9242,-1.7703,.1685;-5.2319,.3041,-1.0191;-5.205,.6097,-1.9321;2.2225,2.3484,.559;1.5154,1.9768,1.109;-1.3026,-1.9453,1.0143; 1.4027155 0.3735781 0.3486290 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.83D-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 -783.902068758152 -783.902068758 1 7.815343196904e+02 -3.167181130771e+03 9.415104095747e+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. PT33.200S Wed Jun 28 09:39:44 2023 -24.79355 -24.79170 -24.78844 -19.34125 -19.32500 -19.29528 -19.29261 -19.28899 -19.27963 -7.01560 -1.35177 -1.30851 -1.30488 -1.24745 -1.22181 -1.18402 -1.17957 -1.17898 -1.16393 -0.75206 -0.74903 -0.74457 -0.73381 -0.70860 -0.70775 -0.70633 -0.68962 -0.67916 -0.65438 -0.64593 -0.60331 -0.59133 -0.56888 -0.56277 -0.55949 -0.55398 -0.54637 -0.53925 -0.53353 -0.52727 -0.51550 -0.50832 -0.49004 -0.48823 -0.48641 -0.47133 -0.13578 -0.12085 -0.10521 -0.09785 -0.07462 -0.07239 -0.04043 -0.03395 -0.03004 -0.01654 -0.00533 -0.00198 0.00491 0.01186 0.01428 0.01942 0.02765 0.03689 0.03943 0.04440 0.05193 0.05831 0.06451 0.06692 0.07475 0.07736 0.08147 0.09091 0.09351 0.10620 0.11450 0.11743 0.12214 0.12633 0.13401 0.14707 0.14940 0.15642 0.15909 0.16452 0.17836 0.18108 0.19194 0.20124 0.20688 0.22713 0.22854 0.23618 0.24364 0.25709 0.28762 0.30141 0.33368 0.33579 0.34530 0.35580 0.36729 0.36825 0.37534 0.37832 0.39003 0.39736 0.41078 0.41858 0.42127 0.43113 0.44592 0.46344 0.46612 0.48129 0.48812 0.50489 0.52384 0.62720 0.75616 0.76881 0.78792 0.79278 0.80892 0.81816 0.83316 0.84301 0.84506 0.86064 0.87026 0.87484 0.88339 0.88919 0.90127 0.90745 0.91312 0.92824 0.95572 1.00904 1.06285 1.08606 1.11383 1.11813 1.12667 1.12939 1.14073 1.15790 1.18065 1.19597 1.20027 1.22730 1.23400 1.25215 1.25807 1.26699 1.27260 1.28392 1.29120 1.30290 1.30556 1.31762 1.33006 1.34334 1.35745 1.36506 1.38075 1.38963 1.39819 1.42723 1.44716 1.47325 1.48341 1.49450 1.54551 1.56111 1.57758 1.60395 1.67247 1.71192 1.71870 1.73063 1.78696 1.79763 1.83988 1.85090 1.86111 1.88018 1.89961 1.92228 1.93567 1.95959 2.00615 2.02962 2.08431 2.09213 2.10219 2.12447 2.13591 2.18505 2.20392 2.21338 2.24845 2.26568 2.32036 2.33541 2.34882 2.42718 2.45973 2.50889 2.51749 2.54561 2.58702 2.59335 2.67776 2.70082 2.92220 2.97583 2.97932 2.98450 2.99028 2.99352 3.01325 3.03588 3.07438 3.08398 3.09545 3.11772 3.13535 3.16455 3.18971 3.20208 3.31200 3.43968 3.54336 3.55914 3.56336 3.57653 3.61121 3.62988 3.65005 3.65578 3.65848 3.67196 3.68161 3.69303 3.70092 3.71820 3.72712 3.75137 3.75314 3.75984 3.76680 3.82640 3.84074 3.95081 4.10104 4.11857 4.23870 4.50141 4.52122 4.78843 4.79237 4.79712 4.81957 4.87911 4.94946 5.12733 5.14182 5.20809 5.21783 5.33484 5.47821 5.48105 5.48966 5.51837 5.54032 5.63580 5.74170 6.15868 6.16273 6.24129 6.25829 6.32601 6.34623 6.41841 6.47092 6.48493 14.39491 49.70007 49.70622 49.73479 49.73986 49.74467 49.77924 66.68211 66.69322 66.70263 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 1.037120 -0.409843 -0.374178 -0.455874 -0.758496 0.336937 0.620518 0.314440 0.338623 0.337696 -0.727132 0.311047 -0.500354 0.482850 0.503303 0.484366 -0.614419 0.336239 -0.627302 0.316415 -0.627596 0.328957 0.346684 1.00000 -2.2477 0.3688 -0.1516 2.2828 23.1951 -39.5724 -50.5074 -3.2977 5.9652 3.5498 45.4900 -17.2775 -28.2125 -3.2977 5.9652 3.5498 -193.7548 2.3777 -6.8496 42.0472 -5.3117 -69.1671 -22.6405 10.4978 22.5666 26.3753 -379.7879 -388.1341 -274.7427 -167.6395 340.4051 29.1731 43.8421 66.2177 4.0098 -320.2244 -328.8726 -101.7739 51.4989 15.5245 -14.0237 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF43 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9020688 RMSD=1.639e-09 Dipole=0.7614914,-0.0586138,-0.4725624 Quadrupole=25.2658253,-21.65016,-3.6156652,-5.0811527,-17.829243,1.8078288 PG=C01[X(B1F3H13O6)] 0 0.0377395174 -0.3768038825 0.5010407738 0 -0.6434154157 -0.762137899 -0.6561836993 0 0.1760094575 1.0203604136 0.5276606593 0 -0.590447174 -0.84596671 1.6522243606 0 1.4295471574 -0.9757665278 0.4815311867 0 -1.2799112945 2.002282089 0.7317037722 0 1.9557431766 -1.0532683257 -0.4561027712 0 5.7633798458 -0.2818272918 -2.1806686699 0 -3.021126668 0.7371048316 3.6677747271 0 -3.7526144322 0.562664271 -1.6581870407 0 2.6539927555 -1.185560966 -1.6146144442 0 2.1816598654 -1.3095558533 -2.444475921 0 -2.2583059086 2.0562368287 0.8187051947 0 -2.5087355295 1.5185371574 1.6643435444 0 3.4806543463 -0.6678061655 -1.7850457469 0 -2.6410532279 1.5780878295 -0.0115895248 0 -2.7338354766 0.5470269461 2.7681782612 0 -2.0647606107 -0.1539055863 2.7872783383 0 4.9060110288 0.1424738777 -2.0662450759 0 5.0541474349 1.0933604647 -2.1042691896 0 -2.9144401768 0.747223877 -1.2220211768 0 -2.3232826789 -0.0160108887 -1.3144221144 0 1.5236030677 -1.7713067 1.020879513 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:.0377,-.3768,.501;-.6434,-.7621,-.6562;.176,1.0204,.5277;-.5904,-.846,1.6522;1.4295,-.9758,.4815;-1.2799,2.0023,.7317;1.9557,-1.0533,-.4561;5.7634,-.2818,-2.1807;-3.0211,.7371,3.6678;-3.7526,.5627,-1.6582;2.654,-1.1856,-1.6146;2.1817,-1.3096,-2.4445;-2.2583,2.0562,.8187;-2.5087,1.5185,1.6643;3.4807,-.6678,-1.785;-2.6411,1.5781,-.0116;-2.7338,.547,2.7682;-2.0648,-.1539,2.7873;4.906,.1425,-2.0662;5.0541,1.0934,-2.1043;-2.9144,.7472,-1.222;-2.3233,-.016,-1.3144;1.5236,-1.7713,1.0209; 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/ CONF43 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 46 660.2542505595 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) -0.0199178113 0.000000 1.397005 0.000000 1.404242 2.291341 0.000000 1.392823 2.310537 2.309822 0.000000 1.515343 2.374280 2.357543 2.338322 0.000000 2.729370 3.158065 1.767911 3.071684 4.033922 0.000000 2.247769 2.623054 2.904338 3.312265 1.077982 4.606162 0.000000 6.323254 6.603164 6.344245 7.441804 5.133319 7.956571 4.250570 0.000000 4.541548 5.157311 4.490237 3.532246 5.735379 3.640469 6.706790 10.602361 0.000000 4.462247 3.525086 4.519016 4.789819 5.813773 3.728048 6.053230 9.567670 5.378789 0.000000 3.460472 3.459881 3.949156 4.616703 2.436618 5.580605 1.359119 3.287163 7.987945 6.640994 0.000000 3.760650 3.388024 4.276066 4.968143 3.039508 5.747944 2.017511 3.735577 8.283563 6.272087 0.962883 0.000000 3.360420 3.567409 2.661511 3.449535 4.786125 0.983736 5.390025 8.877513 3.230975 3.255566 6.368750 6.456795 0.000000 3.380847 3.750433 2.957716 3.044808 4.809435 1.616736 5.571539 9.298028 2.210637 3.674253 6.687113 6.846920 1.032928 0.000000 4.143011 4.276819 4.372550 5.331082 3.072336 6.010523 2.059132 2.348687 8.601173 7.338278 0.990195 1.591879 6.865537 7.249219 0.000000 3.355640 3.143679 2.921933 3.584592 4.830645 1.607835 5.315277 8.876862 3.793340 2.231129 6.184251 6.125029 1.031752 1.682203 6.757551 0.000000 3.697973 4.220192 3.702859 2.789247 4.988127 2.894631 5.911775 9.868169 0.963296 4.542121 7.158172 7.401402 2.510834 1.487600 7.799202 2.966278 0.000000 3.114012 3.774599 3.392023 1.985169 4.266393 3.080669 5.243360 9.272359 1.576011 4.808793 6.535106 6.836583 2.966053 2.062804 7.205683 3.341493 0.969192 0.000000 5.528171 5.796786 5.465523 6.709328 4.452800 7.039392 3.567413 0.963434 9.801637 8.678414 2.653155 3.110231 7.956938 8.413638 1.663511 7.952407 9.050004 8.499187 0.000000 5.840665 6.164580 5.543340 7.052211 4.909723 6.999227 4.113949 1.549190 9.932445 8.834007 3.345742 3.760443 7.933655 8.460521 2.383168 7.989392 9.202820 8.727071 0.963107 0.000000 3.598298 2.784941 3.561863 4.024983 4.974034 2.839700 5.248532 8.791047 4.890970 0.962725 5.907388 5.629829 2.511691 3.015066 6.573929 1.493392 3.999298 4.196245 7.889100 8.024747 0.000000 3.000084 1.952418 3.273193 3.534478 4.269697 3.057574 4.485831 8.137269 5.086890 1.579882 5.121644 4.821285 2.974671 3.355931 5.859352 2.083147 4.141641 4.112152 7.270010 7.502069 0.969811 0.000000 2.103012 2.920091 3.138898 2.392501 0.965726 4.709914 1.698176 5.517623 5.826899 6.361076 2.926894 3.557378 5.384589 5.243746 3.594576 5.443234 5.153009 4.314221 4.963223 5.517030 5.574032 4.830448 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:.0728,-.5253,.2972;.1418,.5896,1.1361;.2169,-.1227,-1.0404;1.0163,-1.4908,.6403;-1.2911,-1.1703,.4383;1.7836,.5101,-1.5604;-2.1571,-.5439,.5788;-6.1239,-.0217,-.8564;4.3018,-1.9295,-.5804;2.7617,2.9474,1.0855;-3.2769,.2017,.7717;-3.2139,1.0474,1.2278;2.7047,.7749,-1.3385;3.1733,-.0692,-.9713;-3.9909,.2536,.0875;2.6222,1.4717,-.582;3.6443,-1.2957,-.2737;2.9242,-1.7703,.1685;-5.2319,.3041,-1.0191;-5.205,.6097,-1.9321;2.2225,2.3484,.559;1.5154,1.9768,1.109;-1.3026,-1.9453,1.0143; 1.4027155 0.3735781 0.3486290 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.83D-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 -783.902068758152 -783.902068758 1 7.815343196904e+02 -3.167181130771e+03 9.415104095747e+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. PT914S Wed Jun 28 09:41:54 2023 -24.79355 -24.79170 -24.78844 -19.34125 -19.32500 -19.29528 -19.29261 -19.28899 -19.27963 -7.01560 -1.35177 -1.30851 -1.30488 -1.24745 -1.22181 -1.18402 -1.17957 -1.17898 -1.16393 -0.75206 -0.74903 -0.74457 -0.73381 -0.70860 -0.70775 -0.70633 -0.68962 -0.67916 -0.65438 -0.64593 -0.60331 -0.59133 -0.56888 -0.56277 -0.55949 -0.55398 -0.54637 -0.53925 -0.53353 -0.52727 -0.51550 -0.50832 -0.49004 -0.48823 -0.48641 -0.47133 -0.13578 -0.12085 -0.10521 -0.09785 -0.07462 -0.07239 -0.04043 -0.03395 -0.03004 -0.01654 -0.00533 -0.00198 0.00491 0.01186 0.01428 0.01942 0.02765 0.03689 0.03943 0.04440 0.05193 0.05831 0.06451 0.06692 0.07475 0.07736 0.08147 0.09091 0.09351 0.10620 0.11450 0.11743 0.12214 0.12633 0.13401 0.14707 0.14940 0.15642 0.15909 0.16452 0.17836 0.18108 0.19194 0.20124 0.20688 0.22713 0.22854 0.23618 0.24364 0.25709 0.28762 0.30141 0.33368 0.33579 0.34530 0.35580 0.36729 0.36825 0.37534 0.37832 0.39003 0.39736 0.41078 0.41858 0.42127 0.43113 0.44592 0.46344 0.46612 0.48129 0.48812 0.50489 0.52384 0.62720 0.75616 0.76881 0.78792 0.79278 0.80892 0.81816 0.83316 0.84301 0.84506 0.86064 0.87026 0.87484 0.88339 0.88919 0.90127 0.90745 0.91312 0.92824 0.95572 1.00904 1.06285 1.08606 1.11383 1.11813 1.12667 1.12939 1.14073 1.15790 1.18065 1.19597 1.20027 1.22730 1.23400 1.25215 1.25807 1.26699 1.27260 1.28392 1.29120 1.30290 1.30556 1.31762 1.33006 1.34334 1.35745 1.36506 1.38075 1.38963 1.39819 1.42723 1.44716 1.47325 1.48341 1.49450 1.54551 1.56111 1.57758 1.60395 1.67247 1.71192 1.71870 1.73063 1.78696 1.79763 1.83988 1.85090 1.86111 1.88018 1.89961 1.92228 1.93567 1.95959 2.00615 2.02962 2.08431 2.09213 2.10219 2.12447 2.13591 2.18505 2.20392 2.21338 2.24845 2.26568 2.32036 2.33541 2.34882 2.42718 2.45973 2.50889 2.51749 2.54561 2.58702 2.59335 2.67776 2.70082 2.92220 2.97583 2.97932 2.98450 2.99028 2.99352 3.01325 3.03588 3.07438 3.08398 3.09545 3.11772 3.13535 3.16455 3.18971 3.20208 3.31200 3.43968 3.54336 3.55914 3.56336 3.57653 3.61121 3.62988 3.65005 3.65578 3.65848 3.67196 3.68161 3.69303 3.70092 3.71820 3.72712 3.75137 3.75314 3.75984 3.76680 3.82640 3.84074 3.95081 4.10104 4.11857 4.23870 4.50141 4.52122 4.78843 4.79237 4.79712 4.81957 4.87911 4.94946 5.12733 5.14182 5.20809 5.21783 5.33484 5.47821 5.48105 5.48966 5.51837 5.54032 5.63580 5.74170 6.15868 6.16273 6.24129 6.25829 6.32601 6.34623 6.41841 6.47092 6.48493 14.39491 49.70007 49.70622 49.73479 49.73986 49.74467 49.77924 66.68211 66.69322 66.70263 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 1.037120 -0.409843 -0.374178 -0.455874 -0.758496 0.336937 0.620518 0.314440 0.338623 0.337696 -0.727132 0.311047 -0.500354 0.482850 0.503303 0.484366 -0.614419 0.336239 -0.627302 0.316415 -0.627596 0.328957 0.346684 1.00000 -2.2477 0.3688 -0.1516 2.2828 23.1951 -39.5724 -50.5074 -3.2977 5.9652 3.5498 45.4900 -17.2775 -28.2125 -3.2977 5.9652 3.5498 -193.7548 2.3777 -6.8496 42.0472 -5.3117 -69.1671 -22.6405 10.4978 22.5666 26.3753 -379.7879 -388.1341 -274.7427 -167.6395 340.4051 29.1731 43.8421 66.2177 4.0098 -320.2244 -328.8726 -101.7739 51.4989 15.5245 -14.0237 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF43 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9020688 RMSD=1.639e-09 Dipole=0.7614914,-0.0586138,-0.4725624 Quadrupole=25.2658253,-21.65016,-3.6156652,-5.0811527,-17.829243,1.8078288 PG=C01 [X(B1F3H13O6)] 0 0.0377395174 -0.3768038825 0.5010407738 0 -0.6434154157 -0.762137899 -0.6561836993 0 0.1760094575 1.0203604136 0.5276606593 0 -0.590447174 -0.84596671 1.6522243606 0 1.4295471574 -0.9757665278 0.4815311867 0 -1.2799112945 2.002282089 0.7317037722 0 1.9557431766 -1.0532683257 -0.4561027712 0 5.7633798458 -0.2818272918 -2.1806686699 0 -3.021126668 0.7371048316 3.6677747271 0 -3.7526144322 0.562664271 -1.6581870407 0 2.6539927555 -1.185560966 -1.6146144442 0 2.1816598654 -1.3095558533 -2.444475921 0 -2.2583059086 2.0562368287 0.8187051947 0 -2.5087355295 1.5185371574 1.6643435444 0 3.4806543463 -0.6678061655 -1.7850457469 0 -2.6410532279 1.5780878295 -0.0115895248 0 -2.7338354766 0.5470269461 2.7681782612 0 -2.0647606107 -0.1539055863 2.7872783383 0 4.9060110288 0.1424738777 -2.0662450759 0 5.0541474349 1.0933604647 -2.1042691896 0 -2.9144401768 0.747223877 -1.2220211768 0 -2.3232826789 -0.0160108887 -1.3144221144 0 1.5236030677 -1.7713067 1.020879513 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:.0377,-.3768,.501;-.6434,-.7621,-.6562;.176,1.0204,.5277;-.5904,-.846,1.6522;1.4295,-.9758,.4815;-1.2799,2.0023,.7317;1.9557,-1.0533,-.4561;5.7634,-.2818,-2.1807;-3.0211,.7371,3.6678;-3.7526,.5627,-1.6582;2.654,-1.1856,-1.6146;2.1817,-1.3096,-2.4445;-2.2583,2.0562,.8187;-2.5087,1.5185,1.6643;3.4807,-.6678,-1.785;-2.6411,1.5781,-.0116;-2.7338,.547,2.7682;-2.0648,-.1539,2.7873;4.906,.1425,-2.0662;5.0541,1.0934,-2.1043;-2.9144,.7472,-1.222;-2.3233,-.016,-1.3144;1.5236,-1.7713,1.0209; 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/ CONF43 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 46 660.2542505595 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) -0.0199178113 0.000000 1.397005 0.000000 1.404242 2.291341 0.000000 1.392823 2.310537 2.309822 0.000000 1.515343 2.374280 2.357543 2.338322 0.000000 2.729370 3.158065 1.767911 3.071684 4.033922 0.000000 2.247769 2.623054 2.904338 3.312265 1.077982 4.606162 0.000000 6.323254 6.603164 6.344245 7.441804 5.133319 7.956571 4.250570 0.000000 4.541548 5.157311 4.490237 3.532246 5.735379 3.640469 6.706790 10.602361 0.000000 4.462247 3.525086 4.519016 4.789819 5.813773 3.728048 6.053230 9.567670 5.378789 0.000000 3.460472 3.459881 3.949156 4.616703 2.436618 5.580605 1.359119 3.287163 7.987945 6.640994 0.000000 3.760650 3.388024 4.276066 4.968143 3.039508 5.747944 2.017511 3.735577 8.283563 6.272087 0.962883 0.000000 3.360420 3.567409 2.661511 3.449535 4.786125 0.983736 5.390025 8.877513 3.230975 3.255566 6.368750 6.456795 0.000000 3.380847 3.750433 2.957716 3.044808 4.809435 1.616736 5.571539 9.298028 2.210637 3.674253 6.687113 6.846920 1.032928 0.000000 4.143011 4.276819 4.372550 5.331082 3.072336 6.010523 2.059132 2.348687 8.601173 7.338278 0.990195 1.591879 6.865537 7.249219 0.000000 3.355640 3.143679 2.921933 3.584592 4.830645 1.607835 5.315277 8.876862 3.793340 2.231129 6.184251 6.125029 1.031752 1.682203 6.757551 0.000000 3.697973 4.220192 3.702859 2.789247 4.988127 2.894631 5.911775 9.868169 0.963296 4.542121 7.158172 7.401402 2.510834 1.487600 7.799202 2.966278 0.000000 3.114012 3.774599 3.392023 1.985169 4.266393 3.080669 5.243360 9.272359 1.576011 4.808793 6.535106 6.836583 2.966053 2.062804 7.205683 3.341493 0.969192 0.000000 5.528171 5.796786 5.465523 6.709328 4.452800 7.039392 3.567413 0.963434 9.801637 8.678414 2.653155 3.110231 7.956938 8.413638 1.663511 7.952407 9.050004 8.499187 0.000000 5.840665 6.164580 5.543340 7.052211 4.909723 6.999227 4.113949 1.549190 9.932445 8.834007 3.345742 3.760443 7.933655 8.460521 2.383168 7.989392 9.202820 8.727071 0.963107 0.000000 3.598298 2.784941 3.561863 4.024983 4.974034 2.839700 5.248532 8.791047 4.890970 0.962725 5.907388 5.629829 2.511691 3.015066 6.573929 1.493392 3.999298 4.196245 7.889100 8.024747 0.000000 3.000084 1.952418 3.273193 3.534478 4.269697 3.057574 4.485831 8.137269 5.086890 1.579882 5.121644 4.821285 2.974671 3.355931 5.859352 2.083147 4.141641 4.112152 7.270010 7.502069 0.969811 0.000000 2.103012 2.920091 3.138898 2.392501 0.965726 4.709914 1.698176 5.517623 5.826899 6.361076 2.926894 3.557378 5.384589 5.243746 3.594576 5.443234 5.153009 4.314221 4.963223 5.517030 5.574032 4.830448 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:.0728,-.5253,.2972;.1418,.5896,1.1361;.2169,-.1227,-1.0404;1.0163,-1.4908,.6403;-1.2911,-1.1703,.4383;1.7836,.5101,-1.5604;-2.1571,-.5439,.5788;-6.1239,-.0217,-.8564;4.3018,-1.9295,-.5804;2.7617,2.9474,1.0855;-3.2769,.2017,.7717;-3.2139,1.0474,1.2278;2.7047,.7749,-1.3385;3.1733,-.0692,-.9713;-3.9909,.2536,.0875;2.6222,1.4717,-.582;3.6443,-1.2957,-.2737;2.9242,-1.7703,.1685;-5.2319,.3041,-1.0191;-5.205,.6097,-1.9321;2.2225,2.3484,.559;1.5154,1.9768,1.109;-1.3026,-1.9453,1.0143; 1.4027155 0.3735781 0.3486290 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.44D-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 -783.907563678269 -783.925739562445 -0.018175884176 -783.944066116938 -0.018326554492 -783.944269773916 -0.000203656979 -783.944281594056 -0.000011820139 -783.944282527293 -0.000000933238 -783.944282572927 -0.000000045634 -783.944282580806 -0.000000007879 -783.944282580881 -0.000000000074 -783.944282581 9 7.814117103171e+02 -3.167317514084e+03 9.417271884379e+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. PT875.300S Wed Jun 28 09:43:44 2023 -24.79127 -24.78875 -24.78570 -19.34019 -19.32317 -19.29422 -19.29175 -19.28890 -19.27908 -7.00437 -1.34697 -1.30451 -1.30088 -1.24530 -1.21947 -1.18205 -1.17848 -1.17710 -1.16255 -0.74882 -0.74662 -0.74258 -0.73121 -0.70637 -0.70566 -0.70535 -0.68806 -0.67546 -0.65076 -0.64218 -0.60251 -0.59005 -0.56690 -0.56120 -0.55810 -0.55284 -0.54551 -0.53831 -0.53260 -0.52615 -0.51429 -0.50779 -0.48991 -0.48903 -0.48652 -0.47195 -0.13586 -0.12074 -0.10523 -0.09810 -0.07527 -0.07321 -0.04145 -0.03538 -0.03094 -0.01762 -0.00723 -0.00496 0.00419 0.00969 0.01182 0.01878 0.02555 0.03128 0.03637 0.04170 0.04993 0.05622 0.06116 0.06462 0.06923 0.07500 0.07893 0.08731 0.08742 0.09958 0.10631 0.10689 0.11467 0.12273 0.13163 0.13996 0.14222 0.14984 0.15534 0.15875 0.17308 0.17540 0.18599 0.18900 0.19809 0.20877 0.22155 0.22782 0.22886 0.24570 0.26119 0.26861 0.29334 0.30039 0.31216 0.32286 0.33524 0.34672 0.35299 0.35736 0.35932 0.36347 0.37428 0.37738 0.38324 0.39047 0.39724 0.40459 0.40801 0.41834 0.43700 0.44900 0.46247 0.46821 0.48719 0.49628 0.49867 0.50530 0.51749 0.53366 0.54395 0.55279 0.55849 0.57961 0.58704 0.59838 0.61032 0.61870 0.62159 0.65022 0.66510 0.66873 0.67349 0.68810 0.69116 0.71666 0.72616 0.73505 0.73918 0.74714 0.76758 0.78821 0.79203 0.80619 0.81590 0.83276 0.83736 0.84939 0.85985 0.87487 0.88586 0.88884 0.89967 0.90663 0.91267 0.92568 0.92695 0.93686 0.95640 0.96389 0.97735 0.98037 0.98996 1.00217 1.00524 1.01292 1.02312 1.03103 1.03669 1.05370 1.05890 1.06393 1.07211 1.08206 1.09585 1.10154 1.11161 1.12235 1.12846 1.13521 1.15171 1.16480 1.17692 1.17999 1.19594 1.20288 1.20819 1.21376 1.22511 1.22773 1.23963 1.25113 1.25392 1.26087 1.27664 1.29133 1.30384 1.31486 1.32036 1.34122 1.35793 1.36333 1.36895 1.37955 1.39611 1.40717 1.41935 1.43470 1.44363 1.44511 1.46667 1.47749 1.49007 1.50663 1.50799 1.52652 1.53854 1.55814 1.57980 1.59394 1.60234 1.61477 1.63835 1.66929 1.68232 1.70671 1.70854 1.75627 1.78470 1.80148 1.85779 1.87791 1.89309 1.91017 1.97362 2.03616 2.03793 2.09140 2.10089 2.11816 2.13798 2.14714 2.18708 2.19266 2.35422 2.42528 2.45681 2.47020 2.54051 2.55310 2.57698 2.58947 2.59408 2.61514 2.63099 2.65350 2.66726 2.68706 2.71372 2.75217 2.80167 2.82367 2.83606 2.89043 2.90602 2.92287 2.99128 3.00235 3.01305 3.03400 3.04113 3.10600 3.11641 3.11989 3.13667 3.14848 3.15634 3.17707 3.19234 3.19745 3.21602 3.22528 3.23193 3.24844 3.25781 3.27472 3.28552 3.29419 3.30302 3.32919 3.34285 3.36343 3.38005 3.39832 3.40937 3.47294 3.55529 3.62178 3.62580 3.64251 3.66356 3.67398 3.79070 3.80671 3.81073 3.82128 3.85553 3.87453 3.89338 3.90242 3.92266 3.93556 3.96690 3.98397 4.04107 4.06201 4.11033 4.13283 4.14440 4.15802 4.16695 4.20596 4.20874 4.39160 4.41964 4.44344 4.46372 4.49303 4.49779 4.51642 4.52908 4.54134 4.56911 4.58029 4.59349 4.60907 4.62024 4.63323 4.64328 4.65293 4.66502 4.70174 4.74648 4.75063 4.77186 4.78379 4.83344 4.83521 4.84002 4.85300 4.85383 4.87471 4.91516 4.91660 4.92367 4.93149 4.96502 4.98292 4.99528 5.01983 5.04295 5.06335 5.06605 5.07172 5.08868 5.09091 5.09974 5.11353 5.12358 5.13147 5.13898 5.16495 5.19082 5.21728 5.23438 5.24804 5.27977 5.30126 5.30765 5.31097 5.32369 5.32568 5.34471 5.36177 5.37452 5.41046 5.43675 5.44018 5.44335 5.45231 5.48030 5.49333 5.56110 5.59685 5.61641 5.64644 5.64810 5.66445 5.67962 5.72313 5.73022 5.78609 6.03767 6.25953 6.27920 6.32671 6.39106 6.41928 6.44684 6.50239 6.51118 6.51249 6.51622 6.52939 6.53970 6.54800 6.57100 6.61839 6.62043 6.65533 6.66629 6.73628 6.75485 6.76978 6.79237 6.81377 6.85799 6.86759 6.87499 6.88132 6.88750 6.89888 6.91162 6.94036 6.97388 7.02268 7.04261 7.09379 7.21421 7.21930 7.28361 7.32393 7.32915 7.55707 7.89065 7.90923 14.18526 14.19344 14.20148 14.20270 14.22196 14.22433 14.23781 14.24271 14.24606 14.26565 14.27397 14.28998 14.29968 14.31226 14.32341 14.34464 14.35444 14.46559 14.53194 14.53802 14.54139 14.55367 14.60072 14.67616 14.78611 14.80951 14.88571 14.90769 14.91349 14.94922 15.87042 19.20295 19.20992 19.21634 19.23033 19.23910 19.25323 19.26986 19.27469 19.35377 19.37040 19.40744 19.41972 19.47280 19.48412 19.49906 49.80913 49.82883 49.86391 49.87419 49.89585 49.96880 66.84553 66.93237 66.94574 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 1.189171 -0.452871 -0.410247 -0.374230 -0.869752 0.332334 0.663741 0.253552 0.278296 0.271624 -0.653249 0.240107 -0.575415 0.553161 0.474784 0.538214 -0.583708 0.339060 -0.498138 0.254103 -0.568122 0.323274 0.274312 1.00000 -2.1670 0.4286 -0.2083 2.2187 23.0451 -39.4307 -50.1778 -2.8416 5.3935 3.2632 45.2329 -17.2429 -27.9900 -2.8416 5.3935 3.2632 -186.7184 3.2414 -7.0811 41.6678 -4.8215 -67.4144 -21.7499 10.3758 21.9258 25.3824 -402.1312 -387.0716 -273.4587 -161.3027 323.4300 31.7631 42.0672 62.6510 2.9731 -321.5294 -330.2999 -102.0743 49.1121 14.3367 -13.3094 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF43 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9442826 RMSD=6.494e-09 Dipole=0.7319408,-0.0242421,-0.4750444 Quadrupole=25.0609623,-21.193409,-3.8675532,-5.5012611,-17.6316878,1.8365226 PG=C01 [X(B1F3H13O6)] 0 0.0377395174 -0.3768038825 0.5010407738 0 -0.6434154157 -0.762137899 -0.6561836993 0 0.1760094575 1.0203604136 0.5276606593 0 -0.590447174 -0.84596671 1.6522243606 0 1.4295471574 -0.9757665278 0.4815311867 0 -1.2799112945 2.002282089 0.7317037722 0 1.9557431766 -1.0532683257 -0.4561027712 0 5.7633798458 -0.2818272918 -2.1806686699 0 -3.021126668 0.7371048316 3.6677747271 0 -3.7526144322 0.562664271 -1.6581870407 0 2.6539927555 -1.185560966 -1.6146144442 0 2.1816598654 -1.3095558533 -2.444475921 0 -2.2583059086 2.0562368287 0.8187051947 0 -2.5087355295 1.5185371574 1.6643435444 0 3.4806543463 -0.6678061655 -1.7850457469 0 -2.6410532279 1.5780878295 -0.0115895248 0 -2.7338354766 0.5470269461 2.7681782612 0 -2.0647606107 -0.1539055863 2.7872783383 0 4.9060110288 0.1424738777 -2.0662450759 0 5.0541474349 1.0933604647 -2.1042691896 0 -2.9144401768 0.747223877 -1.2220211768 0 -2.3232826789 -0.0160108887 -1.3144221144 0 1.5236030677 -1.7713067 1.020879513