Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization basicity/ CONF60 water EM64L-G16RevC.01 29-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 scrf=(smd,Solvent=Water) 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:.2335,-.1965,-.7514;-1.0718,-.3721,-1.2999;.4512,1.1575,-.5033;.2965,-.9163,.4415;1.2315,-.632,-1.7275;-2.4346,.2441,-.4793;2.5808,-.4891,-1.4109;4.1312,-1.9359,1.3241;-1.0374,2.715,.3103;-3.6007,-1.4052,1.9893;3.6135,-.4032,-1.1538;3.8792,.5232,-1.2569;-3.1221,.7586,.0028;-2.6652,1.6525,.2773;3.7079,-.6542,-.1505;-3.3914,.2322,.8603;-1.945,2.8958,.5875;-1.8956,2.9827,1.5474;3.7625,-1.0459,1.2684;2.8474,-1.1405,1.5619;-3.7844,-.4626,2.0877;-4.744,-.4061,2.1734;1.0875,-1.5317,-2.0466; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5142608/Gau-19588.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5142608/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF60 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4267 1.3937 1.3947 1.4623 1.7061 1.3933 0.9655 0.9847 1.0676 0.9649 0.9661 0.9653 0.9692 1.0386 1.0408 1.0416 1.4699 1.473 1.4641 0.9652 0.9657 0.9651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 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 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.3251 107.8587 109.3341 110.0042 107.548 112.7354 120.097 118.6004 113.3468 108.3662 108.4514 107.5287 107.9887 105.7398 108.6354 109.2889 103.9691 104.7209 108.1224 108.3647 104.7288 106.4803 109.0821 104.8032 108.2757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 4 9 20 1 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.2576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.9326 176.3631 177.0332 181.1766 178.038 178.9218 177.7488 178.2985 178.3002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -54.1879 65.4065 -171.6812 177.2444 -53.9836 58.6391 -172.5888 -62.795 65.977 39.1123 -76.1993 -77.2071 39.4035 152.2569 -91.1325 104.218 -7.3437 -139.2732 109.1652 -6.6424 -117.3284 109.7077 -0.9783 -24.1084 -137.8845 -139.1099 107.1139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 653.4233347516 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= 2.39D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 51 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00038 0.00098 0.00199 0.00326 0.00687 0.00995 0.01438 0.01868 0.02051 0.02341 0.02627 0.02828 0.03102 0.03500 0.03871 0.04492 0.04659 0.05091 0.05553 0.06283 0.06340 0.06669 0.07655 0.08506 0.09178 0.10453 0.10847 0.11315 0.11792 0.12441 0.12615 0.13000 0.14518 0.15335 0.15473 0.15798 0.16057 0.16116 0.17472 0.20841 0.22213 0.23857 0.31160 0.33587 0.38778 0.40131 0.40858 0.41459 0.45684 0.45848 0.47749 0.52423 0.53736 0.53899 0.54306 0.54417 0.54479 0.55220 0.58148 0.64195 1.24393 2.55735 -2.43355492e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.70516 2.67413 2.69104 2.73597 3.23565 2.72970 1.82552 1.86318 1.99261 1.82715 1.84013 1.82800 1.83397 1.95610 1.95530 1.94314 2.85264 2.85222 2.87990 1.82723 1.83992 1.82792 1.90932 1.87117 1.93586 1.89273 1.88489 1.96902 2.04385 1.99011 1.96778 1.91561 1.90573 1.83467 1.89903 1.84013 1.89295 1.90736 1.77368 1.84419 1.93616 1.94525 1.84423 1.77027 1.94275 1.83780 1.93400 2.88237 3.02987 3.01727 2.96858 3.14099 3.11108 3.13307 3.07187 3.10098 3.11641 -1.05564 0.99339 -3.13305 -3.13093 -0.93134 1.06020 -3.02340 -1.03140 1.16818 0.51315 -1.47783 -1.58664 0.42992 2.49726 -1.76938 2.01953 0.09080 -2.25663 2.09783 -0.08226 -2.02386 1.93283 -0.00878 -0.50519 -2.54938 -2.50010 1.73889 -0.00007 -0.00003 -0.00009 0.00003 -0.00003 0.00005 -0.00005 -0.00007 0.00004 -0.00009 -0.00002 -0.00007 -0.00006 0.00005 -0.00002 -0.00003 -0.00005 -0.00004 -0.00001 -0.00005 -0.00007 -0.00006 0.00009 -0.00001 -0.00030 -0.00007 0.00006 0.00024 0.00010 0.00033 -0.00016 -0.00005 -0.00006 0.00026 -0.00010 -0.00023 0.00009 0.00021 -0.00009 0.00006 0.00002 -0.00003 -0.00004 0.00002 -0.00001 -0.00004 0.00007 -0.00029 0.00025 -0.00030 0.00020 0.00006 -0.00021 -0.00021 -0.00025 0.00004 0.00008 0.00021 0.00016 0.00027 -0.00002 0.00006 0.00001 0.00009 -0.00008 -0.00000 0.00023 0.00010 -0.00008 0.00001 -0.00010 -0.00001 -0.00006 -0.00004 0.00002 0.00004 0.00001 0.00001 0.00005 0.00004 -0.00004 -0.00000 0.00004 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 2.70516 2.67413 2.69104 2.73597 3.23565 2.72970 1.82552 1.86318 1.99261 1.82715 1.84013 1.82800 1.83397 1.95610 1.95530 1.94314 2.85265 2.85222 2.87990 1.82723 1.83992 1.82792 1.90932 1.87117 1.93586 1.89273 1.88489 1.96902 2.04386 1.99011 1.96778 1.91561 1.90572 1.83467 1.89904 1.84013 1.89295 1.90736 1.77368 1.84419 1.93616 1.94525 1.84423 1.77028 1.94274 1.83780 1.93401 2.88237 3.02988 3.01727 2.96858 3.14099 3.11109 3.13307 3.07188 3.10098 3.11641 -1.05564 0.99340 -3.13305 -3.13093 -0.93134 1.06021 -3.02339 -1.03140 1.16819 0.51314 -1.47784 -1.58664 0.42991 2.49725 -1.76938 2.01953 0.09080 -2.25663 2.09782 -0.08226 -2.02386 1.93282 -0.00878 -0.50516 -2.54936 -2.50008 1.73891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000334 0.000123 0.000043 0.000011 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.798862e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4315 1.4151 1.424 1.4478 1.7122 1.4445 0.966 0.986 1.0544 0.9669 0.9738 0.9673 0.9705 1.0351 1.0347 1.0283 1.5096 1.5093 1.524 0.9669 0.9736 0.9673 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 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 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.3958 107.2104 110.9169 108.4455 107.9965 112.8165 117.1041 114.0249 112.7454 109.7564 109.19 105.119 108.8067 105.4317 108.4578 109.2839 101.6242 105.6643 110.9337 111.4547 105.6665 101.4293 111.3111 105.2979 110.8103 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 5 13 11 13 2 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 9 20 1 1 4 9 20 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 165.1475 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 173.599 172.8771 170.0873 179.9654 178.2517 179.5116 176.0054 177.673 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 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -60.484 56.9172 -179.5108 -179.3891 -53.3621 60.7452 -173.2278 -59.0951 66.9319 29.4014 -84.6735 -90.9075 24.6325 143.0822 -101.3778 115.7106 5.2025 -129.2952 120.1967 -4.713 -115.9587 110.7427 -0.5029 -28.945 -146.0689 -143.2452 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194086263 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:.2335,-.1965,-.7514;-1.0718,-.3721,-1.2999;.4512,1.1575,-.5033;.2965,-.9163,.4415;1.2315,-.632,-1.7275;-2.4346,.2441,-.4793;2.5808,-.4891,-1.4109;4.1312,-1.9359,1.3241;-1.0374,2.715,.3103;-3.6007,-1.4052,1.9894;3.6135,-.4032,-1.1538;3.8792,.5232,-1.2569;-3.1222,.7586,.0028;-2.6652,1.6525,.2773;3.7079,-.6542,-.1505;-3.3914,.2322,.8603;-1.945,2.8958,.5875;-1.8956,2.9827,1.5475;3.7625,-1.0459,1.2684;2.8474,-1.1405,1.5619;-3.7844,-.4626,2.0877;-4.744,-.4061,2.1734;1.0875,-1.5317,-2.0466; 0.000000 1.426717 0.000000 1.393687 2.300851 0.000000 1.394654 2.280569 2.284134 0.000000 1.462330 2.356989 2.304283 2.379046 0.000000 2.717966 1.706055 3.027069 3.107046 3.970669 0.000000 2.455701 3.656164 2.840832 2.971896 1.393328 5.153699 0.000000 4.746045 6.033394 5.143026 4.064895 4.406926 7.149486 3.460800 0.000000 3.349526 3.481993 2.302969 3.870748 4.527978 2.946354 5.130334 7.026579 0.000000 4.865539 4.275724 5.403577 4.221709 6.145149 3.189673 7.114211 7.778574 5.134747 0.000000 3.410083 4.687617 3.585884 3.716257 2.460748 6.119936 1.067623 2.959280 5.787646 7.932671 0.000000 3.750276 5.031459 3.566678 4.218122 2.926813 6.367670 1.653569 3.573857 5.606489 8.378872 0.969250 0.000000 3.569525 2.679468 3.631035 3.832080 4.886898 0.984733 6.006605 7.849653 2.875512 2.976080 6.932234 7.117667 0.000000 3.588807 3.020877 3.250602 3.923908 4.941880 1.615265 5.912465 7.756468 1.944166 3.627025 6.759821 6.816010 1.040824 0.000000 3.555568 4.924061 3.743358 3.472317 2.936041 6.216621 1.698913 1.999095 5.837937 7.652365 1.038553 1.624741 6.976343 6.791179 0.000000 3.990165 3.226844 4.181086 3.885235 5.367946 1.646237 6.430112 7.842523 3.465293 1.999868 7.316315 7.578188 1.041582 1.698363 7.225499 0.000000 4.012659 3.873560 3.154953 4.424716 5.281571 2.899880 5.994584 7.798006 0.966122 4.817167 6.694213 6.553843 2.509083 1.469948 6.715889 3.043251 0.000000 4.463772 4.476717 3.611726 4.607644 5.793958 3.449342 6.390925 7.782333 1.529321 4.728196 7.007904 6.874730 2.972740 1.993707 6.892700 3.205414 0.965159 0.000000 4.153909 5.515511 4.354171 3.565644 3.943752 6.566870 2.980815 0.964913 6.172656 7.407137 2.510481 2.975428 7.228888 7.041234 1.472995 7.278653 6.969756 6.951411 0.000000 3.615883 4.913268 3.909901 2.795064 3.700022 5.829526 3.055018 1.528893 5.614483 6.467612 2.916466 3.431983 6.455409 6.311792 1.977229 6.426394 6.341008 6.284610 0.965726 0.000000 4.926945 4.340775 5.222908 4.423740 6.304256 2.985077 7.263409 8.087673 4.561010 0.965281 8.077083 8.419570 2.505313 3.000618 7.821844 1.464117 4.112585 3.966079 7.613658 6.687024 0.000000 5.777024 5.054738 6.049811 5.354101 7.139661 3.576695 8.155207 9.046034 5.191511 1.529427 8.995418 9.326864 2.949304 3.486316 8.769103 1.990271 4.610031 4.470933 8.578430 7.651272 0.965067 0.000000 2.046831 2.562138 3.165198 2.682364 0.965460 4.244458 1.929039 4.559499 5.301367 6.187360 2.907105 3.555282 5.212129 5.442625 3.351428 5.623327 5.978109 6.495828 4.287308 4.033804 6.478436 7.285690 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:-.4747,-.3385,-.5843;.6319,-.5956,-1.4474;-.336,-1.0915,.5802;-.4698,1.0217,-.2762;-1.7099,-.7649,-1.2406;2.227,-.4005,-.8746;-2.9095,-.6545,-.5406;-4.1984,2.3017,.7149;1.5868,-1.5459,1.7634;3.442,2.5449,-.7244;-3.83,-.5433,-.0113;-3.8983,-1.2587,.6391;3.0897,-.3924,-.3998;2.9024,-.8141,.5332;-3.787,.3567,.5052;3.3921,.5966,-.2759;2.5475,-1.4541,1.808;2.7004,-.8169,2.5166;-3.6588,1.656,1.1871;-2.7489,1.949,1.0497;3.8453,1.9721,-.0604;4.792,2.011,-.2434;-1.8317,-.3765,-2.1161; 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0.000000 1.431512 0.000000 1.415090 2.323178 0.000000 1.424035 2.298569 2.303376 0.000000 1.447812 2.371761 2.316164 2.392287 0.000000 2.685970 1.712233 3.048106 2.973646 3.964771 0.000000 2.426035 3.680227 2.816527 2.895356 1.444494 5.111528 0.000000 4.261510 5.530854 4.530630 3.341834 4.331652 6.239031 3.487973 0.000000 2.877678 3.242574 1.886198 3.150974 4.119219 2.870262 4.582531 5.297525 0.000000 5.050523 4.393043 5.720474 4.363311 6.237519 3.264741 7.170801 6.921243 5.224609 0.000000 3.315824 4.654280 3.488211 3.518106 2.495114 5.979666 1.054444 3.046255 5.096830 7.869199 0.000000 3.755182 5.085521 3.583601 4.146690 2.986294 6.367987 1.651196 3.651998 5.139336 8.499274 0.970493 0.000000 3.489523 2.676912 3.591137 3.602313 4.845952 0.985953 5.897194 6.696628 2.850960 3.047097 6.699481 7.042370 0.000000 3.402691 2.969027 3.127252 3.509357 4.814500 1.607985 5.682214 6.332301 1.954307 3.698194 6.386382 6.629341 1.034699 0.000000 3.290705 4.698631 3.414745 3.108518 2.884595 5.806418 1.659127 2.068936 4.754675 7.405974 1.035123 1.631269 6.432241 6.056800 0.000000 3.956677 3.228195 4.236194 3.707501 5.323171 1.634439 6.316966 6.657434 3.458873 2.080815 7.071150 7.509839 1.028263 1.682457 6.696789 0.000000 3.642743 3.733359 2.810605 3.779296 4.969605 2.890727 5.516585 5.990516 0.973757 4.946328 6.041344 6.105024 2.538021 1.509553 5.650164 3.084639 0.000000 4.107725 4.359829 3.339653 3.926369 5.444538 3.482478 5.830730 5.726478 1.546477 4.931528 6.233970 6.327729 3.052545 2.063180 5.694492 3.318253 0.966927 0.000000 3.565475 4.903638 3.647943 2.824891 3.720369 5.622614 2.895073 0.966884 4.448369 6.699090 2.534766 3.032177 6.079414 5.641369 1.509329 6.159390 5.198498 5.003718 0.000000 2.849739 4.090974 3.114002 1.905481 3.269928 4.722964 2.827404 1.546376 3.856691 5.746480 2.828333 3.425348 5.185744 4.821931 1.951529 5.226739 4.561988 4.409533 0.973645 0.000000 4.972349 4.384542 5.408922 4.332215 6.284195 3.020166 7.169716 6.877747 4.624913 0.967336 7.838403 8.384168 2.552058 3.042509 7.334964 1.523979 4.217989 4.146315 6.568007 5.633697 0.000000 5.844493 5.163279 6.198476 5.276404 7.173313 3.664314 8.092550 7.796672 5.248326 1.537900 8.771461 9.289260 3.033071 3.530620 8.269374 2.074996 4.701549 4.616946 7.481968 6.559922 0.967292 0.000000 2.027531 2.569032 3.176042 2.689585 0.966025 4.217583 1.990762 4.619400 4.879648 6.177905 2.967901 3.611935 5.158604 5.299463 3.376795 5.534094 5.664106 6.125054 4.178224 3.689598 6.372027 7.267574 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:-.5658,-.7814,-.2633;.5474,-1.578,-.6824;-.5781,-.6973,1.1492;-.3703,.5267,-.791;-1.8158,-1.3766,-.6868;2.1092,-1.0239,-.2518;-2.9859,-.618,-.3099;-2.7681,2.8487,-.6275;.8601,.095,2.0776;3.7325,1.0505,-2.1806;-3.7729,.0323,-.046;-4.1149,-.2186,.8269;2.8881,-.6366,.2122;2.5098,-.2082,1.0747;-3.3376,.9689,.0227;3.2899,.0986,-.3841;1.7871,.2897,2.303;1.8428,1.2527,2.37;-2.4803,2.2111,.04;-1.6291,1.8624,-.2791;3.884,1.2116,-1.2389;4.8453,1.247,-1.1374;-1.8387,-1.5628,-1.6345; 1.2190022 0.4499703 0.4333218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.25D-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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 1.67155755e-02 2.42235317e+00 4.71906092e-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 0.004310890 -0.002598776 -0.006743234 -0.006963229 -0.001341357 -0.003276108 0.000400076 0.010564707 0.002734617 0.001345718 -0.005224488 0.008204895 0.000523514 -0.001147477 -0.001831080 0.000270937 -0.000160501 -0.000375575 -0.001283225 0.000517529 -0.000037252 0.002149753 -0.002332676 0.000674607 0.003981899 -0.001275222 -0.002193372 0.001311321 -0.002595229 0.000246916 0.001395654 0.000326787 0.000408801 0.000727847 0.001090666 -0.000408290 0.000012521 -0.000405988 0.000008950 -0.001850901 -0.002104192 -0.000819878 -0.000081919 0.000118842 -0.001988719 0.001393978 0.001907975 -0.002733461 -0.000533836 0.001843061 0.000064209 -0.000440290 0.001173212 0.002714794 0.000297490 0.000578195 0.000865794 -0.002849255 0.000678809 0.001279932 0.000085769 -0.000033868 0.001324514 -0.002867932 0.000533361 0.001263587 -0.001336780 -0.000113368 0.000615354 0.010564707 0.002592699 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.017108160805 -784.017127787760 -0.000019626956 -784.017127906934 -0.000000119174 -784.017127966645 -0.000000059711 -784.017127972955 -0.000000006309 -784.017127973060 -0.000000000105 -784.017127973087 -0.000000000027 -784.017127973 7 7.814076335332e+02 -3.195431550876e+03 9.551875246118e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT19881.300S Thu Jun 29 22:46:05 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.011365 -0.474463 -0.456066 -0.444212 -0.831592 0.379074 0.604607 0.340328 0.348078 0.344984 -0.648349 0.363583 -0.677390 0.539616 0.542992 0.571463 -0.612724 0.331530 -0.616184 0.338170 -0.640679 0.349351 0.336517 1.00000 -24.66032 -24.65556 -24.65251 -19.19679 -19.19330 -19.15683 -19.15280 -19.15189 -19.13952 -6.86897 -1.21112 -1.16989 -1.16431 -1.09811 -1.09637 -1.04361 -1.03970 -1.03727 -1.02514 -0.60093 -0.59598 -0.58953 -0.58280 -0.58121 -0.56060 -0.55570 -0.55268 -0.53685 -0.51310 -0.50774 -0.45964 -0.44830 -0.43358 -0.43061 -0.42771 -0.41780 -0.41311 -0.40872 -0.39880 -0.39815 -0.38277 -0.37670 -0.35601 -0.35171 -0.34800 -0.34096 -0.01021 0.01018 0.02091 0.02854 0.05003 0.06628 0.08450 0.08923 0.11074 0.11563 0.12292 0.12537 0.13473 0.13794 0.14184 0.14871 0.15872 0.16106 0.16392 0.17438 0.17701 0.18234 0.18335 0.19051 0.20077 0.20585 0.21621 0.21953 0.22029 0.23083 0.23731 0.25129 0.26031 0.26266 0.26486 0.26827 0.27558 0.27860 0.28022 0.29712 0.30574 0.31210 0.32724 0.33248 0.33733 0.34100 0.34878 0.36878 0.37351 0.39488 0.41555 0.43157 0.45488 0.46562 0.47713 0.48629 0.48914 0.49581 0.49947 0.51731 0.52015 0.52364 0.52626 0.53536 0.54621 0.55329 0.56651 0.58727 0.59662 0.62791 0.63142 0.65933 0.67646 0.74183 0.88508 0.91186 0.92531 0.93380 0.94221 0.95396 0.95525 0.97047 0.98285 0.99172 1.00627 1.01820 1.02785 1.03453 1.04568 1.06115 1.06933 1.08893 1.09810 1.16690 1.17168 1.18427 1.20727 1.21662 1.23846 1.26194 1.27934 1.29505 1.29893 1.30273 1.33896 1.34751 1.36630 1.37361 1.38240 1.39368 1.40420 1.41367 1.42379 1.42559 1.43391 1.45483 1.46592 1.48131 1.48626 1.49965 1.55999 1.56816 1.57390 1.59668 1.59957 1.61598 1.63766 1.65135 1.68501 1.72049 1.72679 1.77576 1.79316 1.81964 1.84565 1.87131 1.90715 1.94010 1.95999 1.97048 1.99379 2.00191 2.01789 2.04039 2.05677 2.10709 2.15638 2.17501 2.18102 2.20493 2.24753 2.27405 2.29882 2.36461 2.37702 2.39747 2.46091 2.55912 2.56454 2.56879 2.59800 2.63119 2.66935 2.68725 2.70633 2.70962 2.75855 2.77443 2.80562 2.82660 3.10391 3.10932 3.11390 3.11956 3.12996 3.13450 3.18292 3.19381 3.21228 3.25409 3.25841 3.28028 3.28108 3.29034 3.31139 3.32330 3.47417 3.49111 3.50576 3.65140 3.68021 3.68864 3.76613 3.79230 3.79672 3.80524 3.81483 3.82417 3.82730 3.84599 3.84961 3.85770 3.86399 3.87565 3.87970 3.90803 3.91134 3.94560 3.95684 4.08355 4.20071 4.23003 4.35513 4.63199 4.65273 4.94637 4.95493 4.95860 5.00954 5.09983 5.11083 5.25452 5.33020 5.34939 5.37313 5.51717 5.58120 5.60130 5.60590 5.65433 5.67541 5.74520 5.76136 6.28493 6.32283 6.36692 6.41344 6.45318 6.51592 6.57444 6.60094 6.62207 14.52955 49.83117 49.83325 49.86590 49.87635 49.89209 49.93183 66.82033 66.82730 66.84729 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 0.965171 -0.445144 -0.450575 -0.433753 -0.781005 0.377412 0.557756 0.343397 0.331274 0.343685 -0.583544 0.369849 -0.629422 0.527418 0.520297 0.562087 -0.626389 0.327737 -0.648400 0.338849 -0.654416 0.349571 0.338146 1.00000 2.93911233e-01 2.14760438e+00 -1.49909543e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7470 5.4587 -3.8103 6.6988 12.7210 -54.3519 -48.1306 5.2200 -11.1504 0.6071 42.6415 -24.4314 -18.2101 5.2200 -11.1504 0.6071 74.5890 31.7558 -32.8179 -17.5452 55.0700 -48.2622 13.8475 13.8480 -12.5471 6.6084 -762.6959 -477.0445 -404.2420 173.8626 -381.1515 -65.9831 -27.9909 -83.3209 19.6079 -343.0741 -258.2434 -124.1940 -65.6620 53.7573 58.2686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.017128 3.663E-9 5.678E-5 27.7095847,-15.1643309,-12.5452538,2.4135004,-16.102902,0.6616531 C01 [X(B1F3H13O6)] 0.0476382 -1.6466161 2.0572461 0.000001026 -0.000111064 0.000142893 0.000130643 -0.000106074 0.000066322 -0.000035885 -0.000040716 0.000093279 -0.000074202 0.000035999 -0.000072573 0.000041249 0.000031210 -0.000044734 -0.000032116 0.000060562 -0.000022896 0.000019264 0.000114785 -0.000050585 -0.000061956 0.000053986 -0.000049520 -0.000065679 -0.000011324 -0.000065310 -0.000018144 0.000073431 0.000017723 -0.000024440 -0.000043276 0.000022717 0.000018561 -0.000084383 -0.000014565 0.000040187 -0.000104064 -0.000015110 -0.000013439 0.000058952 0.000001421 -0.000028238 0.000031874 0.000089047 0.000007698 0.000053583 0.000010381 0.000068822 -0.000026418 -0.000009774 -0.000018362 0.000006795 -0.000064727 0.000060315 -0.000015549 0.000025483 0.000070891 0.000003388 0.000035733 -0.000053969 0.000033520 -0.000025950 0.000024702 -0.000083356 -0.000029131 -0.000056928 0.000068139 -0.000040126 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:.24,-.1651,-.9934;-1.0953,-.3478,-1.4757;.4978,1.2174,-.836;.3145,-.7858,.2861;1.2059,-.6962,-1.9321;-2.3676,.2371,-.4903;2.5787,-.5592,-1.5041;3.2332,-1.1802,1.8652;-.5151,2.2528,.3722;-3.6725,-1.6434,1.8377;3.5406,-.4706,-1.0813;3.9385,.3674,-1.3667;-2.9334,.7637,.1218;-2.3239,1.5203,.4778;3.3837,-.4343,-.0588;-3.2168,.1595,.904;-1.3104,2.5833,.8266;-1.0994,2.5631,1.77;2.8975,-.4206,1.37;1.945,-.5843,1.2512;-3.6249,-.71,2.0872;-4.5143,-.4814,2.3911;1.0284,-1.6153,-2.1707; Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization basicity/ CONF60 water 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:.24,-.1651,-.9934;-1.0953,-.3478,-1.4757;.4978,1.2174,-.836;.3145,-.7858,.2861;1.2059,-.6962,-1.9321;-2.3676,.2371,-.4903;2.5787,-.5592,-1.5041;3.2332,-1.1802,1.8652;-.5151,2.2528,.3722;-3.6725,-1.6434,1.8377;3.5406,-.4706,-1.0813;3.9385,.3674,-1.3667;-2.9334,.7637,.1218;-2.3239,1.5203,.4778;3.3837,-.4343,-.0588;-3.2168,.1595,.904;-1.3104,2.5833,.8266;-1.0994,2.5631,1.77;2.8975,-.4206,1.37;1.945,-.5843,1.2512;-3.6249,-.71,2.0872;-4.5143,-.4814,2.3911;1.0284,-1.6153,-2.1707; Optimization basicity/ CONF60 water 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/water/CONF60/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4315 1.4151 1.424 1.4478 1.7122 1.4445 0.966 0.986 1.0544 0.9669 0.9738 0.9673 0.9705 1.0351 1.0347 1.0283 1.5096 1.5093 1.524 0.9669 0.9736 0.9673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 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 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.3958 107.2104 110.9169 108.4455 107.9965 112.8165 117.1041 114.0249 112.7454 109.7564 109.19 105.119 108.8067 105.4317 108.4578 109.2839 101.6242 105.6643 110.9337 111.4547 105.6665 101.4293 111.3111 105.2979 110.8103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 20 1 1 4 9 20 1 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.1475 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.599 172.8771 170.0873 179.9654 178.2517 179.5116 176.0054 177.673 178.5574 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -60.484 56.9172 -179.5108 -179.3891 -53.3621 60.7452 -173.2278 -59.0951 66.9319 29.4014 -84.6735 -90.9075 24.6325 143.0822 -101.3778 115.7106 5.2025 -129.2952 120.1967 -4.713 -115.9587 110.7427 -0.5029 -28.945 -146.0689 -143.2452 99.6309 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01425 -0.00214 -0.00007 0.00138 0.00154 0.00276 0.00374 0.00528 0.00963 0.01080 0.01198 0.01439 0.01641 0.01703 0.01897 0.02022 0.02233 0.02552 0.02650 0.02789 0.02905 0.03105 0.03205 0.03331 0.03513 0.03659 0.03912 0.03955 0.04351 0.04940 0.05063 0.05959 0.07399 0.07462 0.07720 0.08160 0.08387 0.08677 0.08790 0.09428 0.09698 0.13724 0.15994 0.17854 0.23371 0.25832 0.28554 0.30104 0.34148 0.34297 0.35772 0.38129 0.43487 0.47432 0.48357 0.50833 0.51980 0.52127 0.52146 0.52171 0.52180 0.59761 0.66382 Angle between NR and scaled steps= 17.95 degrees. Angle between quadratic step and forces= 71.35 degrees. 1 2 3 4 0.09133711 0.00419878 0.00000983 0.00000000 0.00209000 0.00003729 0.00003712 0.00003712 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.70516 2.67413 2.69104 2.73597 3.23565 2.72970 1.82552 1.86318 1.99261 1.82715 1.84013 1.82800 1.83397 1.95610 1.95530 1.94314 2.85264 2.85222 2.87990 1.82723 1.83992 1.82792 1.90932 1.87117 1.93586 1.89273 1.88489 1.96902 2.04385 1.99011 1.96778 1.91561 1.90573 1.83467 1.89903 1.84013 1.89295 1.90736 1.77368 1.84419 1.93616 1.94525 1.84423 1.77027 1.94275 1.83780 1.93400 2.88237 3.02987 3.01727 2.96858 3.14099 3.11108 3.13307 3.07187 3.10098 3.11641 -1.05564 0.99339 -3.13305 -3.13093 -0.93134 1.06020 -3.02340 -1.03140 1.16818 0.51315 -1.47783 -1.58664 0.42992 2.49726 -1.76938 2.01953 0.09080 -2.25663 2.09783 -0.08226 -2.02386 1.93283 -0.00878 -0.50519 -2.54938 -2.50010 1.73889 -0.00007 -0.00003 -0.00009 0.00003 -0.00003 0.00005 -0.00005 -0.00007 0.00004 -0.00009 -0.00002 -0.00007 -0.00006 0.00005 -0.00002 -0.00003 -0.00005 -0.00004 -0.00001 -0.00005 -0.00007 -0.00006 0.00009 -0.00001 -0.00030 -0.00007 0.00006 0.00024 0.00010 0.00033 -0.00016 -0.00005 -0.00006 0.00026 -0.00010 -0.00023 0.00009 0.00021 -0.00009 0.00006 0.00002 -0.00003 -0.00004 0.00002 -0.00001 -0.00004 0.00007 -0.00029 0.00025 -0.00030 0.00020 0.00006 -0.00021 -0.00021 -0.00025 0.00004 0.00008 0.00021 0.00016 0.00027 -0.00002 0.00006 0.00001 0.00009 -0.00008 -0.00000 0.00023 0.00010 -0.00008 0.00001 -0.00010 -0.00001 -0.00006 -0.00004 0.00002 0.00004 0.00001 0.00001 0.00005 0.00004 -0.00004 -0.00000 0.00004 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00081 0.00317 -0.00144 0.00050 -0.00549 0.00442 -0.00017 0.00017 -0.00210 0.00015 0.00142 -0.00006 -0.00015 0.00138 0.00081 -0.00089 -0.00593 -0.00637 0.00248 -0.00010 -0.00034 -0.00008 0.00355 0.00249 -0.00468 -0.00227 -0.00067 0.00174 0.04523 0.01141 -0.00490 0.00050 0.00374 0.00463 0.00698 -0.00481 0.00020 0.00738 -0.01571 -0.00022 -0.00036 -0.01057 -0.00302 0.00138 -0.00176 -0.00048 0.00202 -0.00429 -0.00646 -0.01748 0.00775 0.00130 -0.01372 -0.01203 -0.01332 -0.01155 0.00666 0.06415 0.06473 0.06562 0.02668 0.03279 0.02553 0.03165 0.02775 0.03386 0.04458 0.03671 -0.11807 -0.10358 -0.11833 -0.10385 0.04959 0.05617 0.06468 0.07125 -0.00194 0.00826 -0.00341 0.00680 -0.00902 -0.00721 -0.00802 -0.00622 -0.00081 0.00317 -0.00144 0.00050 -0.00549 0.00442 -0.00017 0.00017 -0.00210 0.00015 0.00142 -0.00006 -0.00015 0.00138 0.00081 -0.00089 -0.00593 -0.00637 0.00248 -0.00010 -0.00034 -0.00008 0.00355 0.00249 -0.00468 -0.00228 -0.00067 0.00174 0.04523 0.01140 -0.00490 0.00050 0.00353 0.00452 0.00688 -0.00485 0.00027 0.00738 -0.01571 -0.00022 -0.00036 -0.01057 -0.00302 0.00138 -0.00175 -0.00046 0.00202 -0.00429 -0.00646 -0.01745 0.00771 0.00127 -0.01372 -0.01202 -0.01334 -0.01152 0.00665 0.06415 0.06473 0.06562 0.02668 0.03279 0.02553 0.03165 0.02775 0.03387 0.04458 0.03671 -0.11808 -0.10357 -0.11835 -0.10383 0.04951 0.05609 0.06476 0.07133 -0.00190 0.00831 -0.00345 0.00676 -0.00898 -0.00717 -0.00807 -0.00625 2.70436 2.67730 2.68959 2.73646 3.23016 2.73412 1.82536 1.86335 1.99051 1.82730 1.84155 1.82794 1.83381 1.95748 1.95611 1.94224 2.84671 2.84585 2.88239 1.82713 1.83958 1.82783 1.91287 1.87366 1.93119 1.89045 1.88422 1.97076 2.08908 2.00151 1.96288 1.91611 1.90926 1.83919 1.90592 1.83528 1.89322 1.91474 1.75797 1.84397 1.93580 1.93468 1.84120 1.77166 1.94100 1.83733 1.93603 2.87808 3.02341 2.99982 2.97630 3.14226 3.09736 3.12105 3.05853 3.08946 3.12307 -0.99150 1.05812 -3.06744 -3.10426 -0.89855 1.08573 -2.99175 -1.00366 1.20205 0.55773 -1.44112 -1.70472 0.32635 2.37891 -1.87321 2.06904 0.14689 -2.19187 2.16916 -0.08416 -2.01555 1.92937 -0.00202 -0.51417 -2.55655 -2.50817 1.73264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000334 0.000123 0.310093 0.092048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.116220e-04 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 674.8285266837 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) -0.0209648635 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.431512 0.000000 1.415090 2.323178 0.000000 1.424035 2.298569 2.303376 0.000000 1.447812 2.371761 2.316164 2.392287 0.000000 2.685970 1.712233 3.048106 2.973646 3.964771 0.000000 2.426035 3.680227 2.816527 2.895356 1.444494 5.111528 0.000000 4.261510 5.530854 4.530630 3.341834 4.331652 6.239031 3.487973 0.000000 2.877678 3.242574 1.886198 3.150974 4.119219 2.870262 4.582531 5.297525 0.000000 5.050523 4.393043 5.720474 4.363311 6.237519 3.264741 7.170801 6.921243 5.224609 0.000000 3.315824 4.654280 3.488211 3.518106 2.495114 5.979666 1.054444 3.046255 5.096830 7.869199 0.000000 3.755182 5.085521 3.583601 4.146690 2.986294 6.367987 1.651196 3.651998 5.139336 8.499274 0.970493 0.000000 3.489523 2.676912 3.591137 3.602313 4.845952 0.985953 5.897194 6.696628 2.850960 3.047097 6.699481 7.042370 0.000000 3.402691 2.969027 3.127252 3.509357 4.814500 1.607985 5.682214 6.332301 1.954307 3.698194 6.386382 6.629341 1.034699 0.000000 3.290705 4.698631 3.414745 3.108518 2.884595 5.806418 1.659127 2.068936 4.754675 7.405974 1.035123 1.631269 6.432241 6.056800 0.000000 3.956677 3.228195 4.236194 3.707501 5.323171 1.634439 6.316966 6.657434 3.458873 2.080815 7.071150 7.509839 1.028263 1.682457 6.696789 0.000000 3.642743 3.733359 2.810605 3.779296 4.969605 2.890727 5.516585 5.990516 0.973757 4.946328 6.041344 6.105024 2.538021 1.509553 5.650164 3.084639 0.000000 4.107725 4.359829 3.339653 3.926369 5.444538 3.482478 5.830730 5.726478 1.546477 4.931528 6.233970 6.327729 3.052545 2.063180 5.694492 3.318253 0.966927 0.000000 3.565475 4.903638 3.647943 2.824891 3.720369 5.622614 2.895073 0.966884 4.448369 6.699090 2.534766 3.032177 6.079414 5.641369 1.509329 6.159390 5.198498 5.003718 0.000000 2.849739 4.090974 3.114002 1.905481 3.269928 4.722964 2.827404 1.546376 3.856691 5.746480 2.828333 3.425348 5.185744 4.821931 1.951529 5.226739 4.561988 4.409533 0.973645 0.000000 4.972349 4.384542 5.408922 4.332215 6.284195 3.020166 7.169716 6.877747 4.624913 0.967336 7.838403 8.384168 2.552058 3.042509 7.334964 1.523979 4.217989 4.146315 6.568007 5.633697 0.000000 5.844493 5.163279 6.198476 5.276404 7.173313 3.664314 8.092550 7.796672 5.248326 1.537900 8.771461 9.289260 3.033071 3.530620 8.269374 2.074996 4.701549 4.616946 7.481968 6.559922 0.967292 0.000000 2.027531 2.569032 3.176042 2.689585 0.966025 4.217583 1.990762 4.619400 4.879648 6.177905 2.967901 3.611935 5.158604 5.299463 3.376795 5.534094 5.664106 6.125054 4.178224 3.689598 6.372027 7.267574 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:-.5658,-.7814,-.2633;.5474,-1.578,-.6824;-.5781,-.6973,1.1492;-.3703,.5267,-.791;-1.8158,-1.3766,-.6868;2.1092,-1.0239,-.2518;-2.9859,-.618,-.3099;-2.7681,2.8487,-.6275;.8601,.095,2.0776;3.7325,1.0505,-2.1806;-3.7729,.0323,-.046;-4.1149,-.2186,.8269;2.8881,-.6366,.2122;2.5098,-.2082,1.0747;-3.3376,.9689,.0227;3.2899,.0986,-.3841;1.7871,.2897,2.303;1.8428,1.2527,2.37;-2.4803,2.2111,.04;-1.6291,1.8624,-.2791;3.884,1.2116,-1.2389;4.8453,1.247,-1.1374;-1.8387,-1.5628,-1.6345; 1.2190022 0.4499703 0.4333218 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.25D-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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017127973125 -784.017127973 1 7.814076373365e+02 -3.195431561084e+03 9.551875310168e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 1415577600 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= 2.81D+01 9.40D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.52D+00 1.23D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.88D-02 1.73D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.96D-05 1.03D-03. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.08D-07 3.92D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.32D-10 8.43D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 1.16D-13 3.17D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.35D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 398 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.345 1.365 78.338 -3.055 1.229 76.466 76.011 1.150 74.357 -2.673 1.127 73.832 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3311.300S Thu Jun 29 22:53:04 2023 -24.66032 -24.65556 -24.65251 -19.19679 -19.19330 -19.15683 -19.15280 -19.15189 -19.13952 -6.86897 -1.21112 -1.16989 -1.16431 -1.09811 -1.09637 -1.04361 -1.03970 -1.03727 -1.02514 -0.60093 -0.59598 -0.58953 -0.58280 -0.58121 -0.56060 -0.55570 -0.55268 -0.53685 -0.51310 -0.50774 -0.45964 -0.44830 -0.43358 -0.43061 -0.42771 -0.41780 -0.41311 -0.40872 -0.39880 -0.39815 -0.38277 -0.37670 -0.35601 -0.35171 -0.34800 -0.34096 -0.01021 0.01018 0.02091 0.02854 0.05003 0.06628 0.08450 0.08923 0.11074 0.11563 0.12292 0.12537 0.13473 0.13794 0.14184 0.14871 0.15872 0.16106 0.16392 0.17438 0.17701 0.18234 0.18335 0.19051 0.20077 0.20585 0.21621 0.21953 0.22029 0.23083 0.23731 0.25129 0.26031 0.26266 0.26486 0.26827 0.27558 0.27860 0.28022 0.29712 0.30574 0.31210 0.32724 0.33248 0.33733 0.34100 0.34878 0.36878 0.37351 0.39488 0.41555 0.43157 0.45488 0.46562 0.47713 0.48629 0.48914 0.49581 0.49947 0.51731 0.52015 0.52364 0.52626 0.53536 0.54621 0.55329 0.56651 0.58727 0.59662 0.62791 0.63142 0.65933 0.67646 0.74183 0.88508 0.91186 0.92531 0.93380 0.94221 0.95396 0.95525 0.97047 0.98285 0.99172 1.00627 1.01820 1.02785 1.03453 1.04568 1.06115 1.06933 1.08893 1.09810 1.16690 1.17168 1.18427 1.20727 1.21662 1.23846 1.26194 1.27934 1.29505 1.29893 1.30273 1.33896 1.34751 1.36630 1.37361 1.38240 1.39368 1.40420 1.41367 1.42379 1.42559 1.43391 1.45483 1.46592 1.48131 1.48626 1.49965 1.55999 1.56816 1.57390 1.59668 1.59957 1.61598 1.63766 1.65135 1.68501 1.72049 1.72679 1.77576 1.79316 1.81964 1.84565 1.87131 1.90715 1.94010 1.95999 1.97048 1.99379 2.00191 2.01789 2.04039 2.05677 2.10709 2.15638 2.17501 2.18102 2.20493 2.24753 2.27405 2.29882 2.36461 2.37702 2.39747 2.46091 2.55912 2.56454 2.56879 2.59800 2.63119 2.66935 2.68725 2.70633 2.70962 2.75855 2.77443 2.80562 2.82660 3.10391 3.10932 3.11390 3.11956 3.12996 3.13450 3.18292 3.19381 3.21228 3.25409 3.25841 3.28028 3.28108 3.29034 3.31139 3.32330 3.47417 3.49111 3.50576 3.65139 3.68021 3.68864 3.76613 3.79230 3.79672 3.80524 3.81483 3.82417 3.82730 3.84599 3.84961 3.85770 3.86399 3.87565 3.87970 3.90803 3.91134 3.94560 3.95684 4.08355 4.20071 4.23003 4.35513 4.63199 4.65273 4.94637 4.95493 4.95860 5.00954 5.09983 5.11083 5.25452 5.33020 5.34939 5.37313 5.51717 5.58120 5.60130 5.60590 5.65433 5.67541 5.74520 5.76136 6.28493 6.32283 6.36692 6.41344 6.45318 6.51592 6.57444 6.60094 6.62207 14.52955 49.83117 49.83325 49.86590 49.87635 49.89209 49.93183 66.82033 66.82730 66.84729 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 0.965172 -0.445144 -0.450575 -0.433753 -0.781006 0.377412 0.557756 0.343397 0.331275 0.343685 -0.583544 0.369849 -0.629422 0.527418 0.520296 0.562087 -0.626389 0.327737 -0.648400 0.338849 -0.654416 0.349571 0.338146 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 0.965172 -0.445144 -0.450575 -0.433753 -0.442859 0.864357 0.837495 0.032622 0.033846 0.038839 1.00000 2.93911228e-01 2.14760474e+00 -1.49909565e+00 8.03447719e+01 1.36492850e+00 7.83378659e+01 -3.05513946e+00 1.22875241e+00 7.64659136e+01 -49.7368 -33.2401 -28.2240 -10.4133 0.0008 0.0009 0.0010 18.2474 26.1411 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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0.178020e+07 6.250469 14.392236 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7470 5.4587 -3.8103 6.6988 12.7210 -54.3519 -48.1306 5.2200 -11.1504 0.6071 42.6415 -24.4314 -18.2101 5.2200 -11.1504 0.6071 74.5890 31.7558 -32.8179 -17.5452 55.0700 -48.2622 13.8475 13.8480 -12.5471 6.6084 -762.6958 -477.0445 -404.2419 173.8626 -381.1515 -65.9830 -27.9909 -83.3209 19.6080 -343.0741 -258.2434 -124.1940 -65.6620 53.7573 58.2686 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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 -784.017128 1.567E-9 5.678E-5 0.170563 0.1869616 -783.8301663 -783.8292222 -783.8901481 27.709585,-15.1643315,-12.5452535,2.4135023,-16.1029012,0.6616539 C01 [X(B1F3H13O6)] 0.0476382 -1.6466163 2.0572465 2.4178578 -0.0893783 -0.1141022 -0.1640762 2.2568173 0.0325072 -0.0587422 0.0236309 2.3032092 -1.4888012 0.0401932 -0.0685507 0.0220753 -0.6111446 -0.0785019 -0.078654 -0.0902729 -0.7282362 -0.6557601 -0.0425997 0.0462591 -0.0014154 -1.3168387 -0.1473624 0.0636684 -0.1670736 -0.6557121 -0.7364336 0.0277183 -0.068457 0.040434 -0.71111 0.2443357 -0.1106103 0.2594665 -1.2413172 -1.6054958 0.166717 0.0955359 0.1692351 -0.8245583 -0.1953837 0.1086774 -0.2026709 -1.1365183 0.7210769 -0.1581842 -0.2066409 -0.207725 0.4666566 0.1600498 -0.2835197 0.1688192 0.6533049 1.7052575 0.168237 0.4420884 0.1991252 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-0.000043277 0.000022700 0.000018559 -0.000084385 -0.000014565 0.000040164 -0.000104036 -0.000015124 -0.000013429 0.000058959 0.000001430 -0.000028239 0.000031875 0.000089057 0.000007688 0.000053560 0.000010416 0.000068780 -0.000026387 -0.000009798 -0.000018357 0.000006788 -0.000064681 0.000060304 -0.000015572 0.000025480 0.000070912 0.000003392 0.000035742 -0.000053971 0.000033533 -0.000025954 0.000024710 -0.000083358 -0.000029129 -0.000056928 0.000068098 -0.000040138 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:.24,-.1651,-.9934;-1.0953,-.3478,-1.4757;.4978,1.2174,-.836;.3145,-.7858,.2861;1.2059,-.6962,-1.9321;-2.3676,.2371,-.4903;2.5787,-.5592,-1.5041;3.2332,-1.1802,1.8652;-.5151,2.2528,.3722;-3.6725,-1.6434,1.8377;3.5406,-.4706,-1.0813;3.9385,.3674,-1.3667;-2.9334,.7637,.1218;-2.3239,1.5203,.4778;3.3837,-.4343,-.0588;-3.2168,.1595,.904;-1.3104,2.5833,.8266;-1.0994,2.5631,1.77;2.8975,-.4206,1.37;1.945,-.5843,1.2512;-3.6249,-.71,2.0872;-4.5143,-.4814,2.3911;1.0284,-1.6153,-2.1707; Gaussian 16 29-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.24,-.1651,-.9934;-1.0953,-.3478,-1.4757;.4978,1.2174,-.836;.3145,-.7858,.2861;1.2059,-.6962,-1.9321;-2.3676,.2371,-.4903;2.5787,-.5592,-1.5041;3.2332,-1.1802,1.8652;-.5151,2.2528,.3722;-3.6725,-1.6434,1.8377;3.5406,-.4706,-1.0813;3.9385,.3674,-1.3667;-2.9334,.7637,.1218;-2.3239,1.5203,.4778;3.3837,-.4343,-.0588;-3.2168,.1595,.904;-1.3104,2.5833,.8266;-1.0994,2.5631,1.77;2.8975,-.4206,1.37;1.945,-.5843,1.2512;-3.6249,-.71,2.0872;-4.5143,-.4814,2.3911;1.0284,-1.6153,-2.1707; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF60 water 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 46 674.8285266837 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) -0.0209648635 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431512 0.000000 1.415090 2.323178 0.000000 1.424035 2.298569 2.303376 0.000000 1.447812 2.371761 2.316164 2.392287 0.000000 2.685970 1.712233 3.048106 2.973646 3.964771 0.000000 2.426035 3.680227 2.816527 2.895356 1.444494 5.111528 0.000000 4.261510 5.530854 4.530630 3.341834 4.331652 6.239031 3.487973 0.000000 2.877678 3.242574 1.886198 3.150974 4.119219 2.870262 4.582531 5.297525 0.000000 5.050523 4.393043 5.720474 4.363311 6.237519 3.264741 7.170801 6.921243 5.224609 0.000000 3.315824 4.654280 3.488211 3.518106 2.495114 5.979666 1.054444 3.046255 5.096830 7.869199 0.000000 3.755182 5.085521 3.583601 4.146690 2.986294 6.367987 1.651196 3.651998 5.139336 8.499274 0.970493 0.000000 3.489523 2.676912 3.591137 3.602313 4.845952 0.985953 5.897194 6.696628 2.850960 3.047097 6.699481 7.042370 0.000000 3.402691 2.969027 3.127252 3.509357 4.814500 1.607985 5.682214 6.332301 1.954307 3.698194 6.386382 6.629341 1.034699 0.000000 3.290705 4.698631 3.414745 3.108518 2.884595 5.806418 1.659127 2.068936 4.754675 7.405974 1.035123 1.631269 6.432241 6.056800 0.000000 3.956677 3.228195 4.236194 3.707501 5.323171 1.634439 6.316966 6.657434 3.458873 2.080815 7.071150 7.509839 1.028263 1.682457 6.696789 0.000000 3.642743 3.733359 2.810605 3.779296 4.969605 2.890727 5.516585 5.990516 0.973757 4.946328 6.041344 6.105024 2.538021 1.509553 5.650164 3.084639 0.000000 4.107725 4.359829 3.339653 3.926369 5.444538 3.482478 5.830730 5.726478 1.546477 4.931528 6.233970 6.327729 3.052545 2.063180 5.694492 3.318253 0.966927 0.000000 3.565475 4.903638 3.647943 2.824891 3.720369 5.622614 2.895073 0.966884 4.448369 6.699090 2.534766 3.032177 6.079414 5.641369 1.509329 6.159390 5.198498 5.003718 0.000000 2.849739 4.090974 3.114002 1.905481 3.269928 4.722964 2.827404 1.546376 3.856691 5.746480 2.828333 3.425348 5.185744 4.821931 1.951529 5.226739 4.561988 4.409533 0.973645 0.000000 4.972349 4.384542 5.408922 4.332215 6.284195 3.020166 7.169716 6.877747 4.624913 0.967336 7.838403 8.384168 2.552058 3.042509 7.334964 1.523979 4.217989 4.146315 6.568007 5.633697 0.000000 5.844493 5.163279 6.198476 5.276404 7.173313 3.664314 8.092550 7.796672 5.248326 1.537900 8.771461 9.289260 3.033071 3.530620 8.269374 2.074996 4.701549 4.616946 7.481968 6.559922 0.967292 0.000000 2.027531 2.569032 3.176042 2.689585 0.966025 4.217583 1.990762 4.619400 4.879648 6.177905 2.967901 3.611935 5.158604 5.299463 3.376795 5.534094 5.664106 6.125054 4.178224 3.689598 6.372027 7.267574 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:-.5658,-.7814,-.2633;.5474,-1.578,-.6824;-.5781,-.6973,1.1492;-.3703,.5267,-.791;-1.8158,-1.3766,-.6868;2.1092,-1.0239,-.2518;-2.9859,-.618,-.3099;-2.7681,2.8487,-.6275;.8601,.095,2.0776;3.7325,1.0505,-2.1806;-3.7729,.0323,-.046;-4.1149,-.2186,.8269;2.8881,-.6366,.2122;2.5098,-.2082,1.0747;-3.3376,.9689,.0227;3.2899,.0986,-.3841;1.7871,.2897,2.303;1.8428,1.2527,2.37;-2.4803,2.2111,.04;-1.6291,1.8624,-.2791;3.884,1.2116,-1.2389;4.8453,1.247,-1.1374;-1.8387,-1.5628,-1.6345; 1.2190022 0.4499703 0.4333218 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.25D-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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017127973120 -784.017127973 1 7.814076319682e+02 -3.195431559148e+03 9.551875344482e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT64.300S Thu Jun 29 22:53:12 2023 -24.66032 -24.65556 -24.65251 -19.19679 -19.19330 -19.15683 -19.15280 -19.15189 -19.13952 -6.86897 -1.21112 -1.16989 -1.16431 -1.09811 -1.09637 -1.04361 -1.03970 -1.03727 -1.02514 -0.60093 -0.59598 -0.58953 -0.58280 -0.58121 -0.56060 -0.55570 -0.55268 -0.53685 -0.51310 -0.50774 -0.45964 -0.44830 -0.43358 -0.43061 -0.42771 -0.41780 -0.41311 -0.40872 -0.39880 -0.39815 -0.38277 -0.37670 -0.35601 -0.35171 -0.34800 -0.34096 -0.01021 0.01018 0.02091 0.02854 0.05003 0.06628 0.08450 0.08923 0.11074 0.11563 0.12292 0.12537 0.13473 0.13794 0.14184 0.14871 0.15872 0.16106 0.16392 0.17438 0.17701 0.18234 0.18335 0.19051 0.20077 0.20585 0.21621 0.21953 0.22029 0.23083 0.23731 0.25129 0.26031 0.26266 0.26486 0.26827 0.27558 0.27860 0.28022 0.29712 0.30574 0.31210 0.32724 0.33248 0.33733 0.34100 0.34878 0.36878 0.37351 0.39488 0.41555 0.43157 0.45488 0.46562 0.47713 0.48629 0.48914 0.49581 0.49947 0.51731 0.52015 0.52364 0.52626 0.53536 0.54621 0.55329 0.56651 0.58727 0.59662 0.62791 0.63142 0.65933 0.67646 0.74183 0.88508 0.91186 0.92531 0.93380 0.94221 0.95396 0.95525 0.97047 0.98285 0.99172 1.00627 1.01820 1.02785 1.03453 1.04568 1.06115 1.06933 1.08893 1.09810 1.16690 1.17168 1.18427 1.20727 1.21662 1.23846 1.26194 1.27934 1.29505 1.29893 1.30273 1.33896 1.34751 1.36630 1.37361 1.38240 1.39368 1.40420 1.41367 1.42379 1.42559 1.43391 1.45483 1.46592 1.48131 1.48626 1.49965 1.55999 1.56816 1.57390 1.59668 1.59957 1.61598 1.63766 1.65135 1.68501 1.72049 1.72679 1.77576 1.79316 1.81964 1.84565 1.87131 1.90715 1.94010 1.95999 1.97048 1.99379 2.00191 2.01789 2.04039 2.05677 2.10709 2.15638 2.17501 2.18102 2.20493 2.24753 2.27405 2.29882 2.36461 2.37702 2.39747 2.46091 2.55912 2.56454 2.56879 2.59800 2.63119 2.66935 2.68725 2.70633 2.70962 2.75855 2.77443 2.80562 2.82660 3.10391 3.10932 3.11390 3.11956 3.12996 3.13450 3.18292 3.19381 3.21228 3.25409 3.25841 3.28028 3.28108 3.29034 3.31139 3.32330 3.47417 3.49111 3.50576 3.65140 3.68021 3.68864 3.76613 3.79230 3.79672 3.80524 3.81483 3.82417 3.82730 3.84599 3.84961 3.85770 3.86399 3.87566 3.87970 3.90803 3.91134 3.94560 3.95684 4.08355 4.20071 4.23003 4.35513 4.63199 4.65273 4.94637 4.95493 4.95860 5.00954 5.09983 5.11083 5.25453 5.33020 5.34939 5.37313 5.51717 5.58120 5.60130 5.60590 5.65433 5.67541 5.74520 5.76136 6.28493 6.32283 6.36692 6.41344 6.45318 6.51592 6.57444 6.60094 6.62207 14.52955 49.83117 49.83325 49.86590 49.87635 49.89209 49.93183 66.82033 66.82730 66.84729 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 0.965171 -0.445144 -0.450575 -0.433753 -0.781005 0.377412 0.557756 0.343397 0.331274 0.343685 -0.583544 0.369849 -0.629422 0.527418 0.520297 0.562087 -0.626389 0.327737 -0.648400 0.338849 -0.654417 0.349571 0.338146 1.00000 0.7470 5.4587 -3.8103 6.6988 12.7210 -54.3519 -48.1306 5.2201 -11.1504 0.6071 42.6415 -24.4314 -18.2101 5.2201 -11.1504 0.6071 74.5890 31.7558 -32.8179 -17.5452 55.0700 -48.2622 13.8475 13.8480 -12.5471 6.6084 -762.6959 -477.0445 -404.2420 173.8626 -381.1515 -65.9831 -27.9910 -83.3209 19.6079 -343.0741 -258.2434 -124.1940 -65.6620 53.7573 58.2686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF60 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.017128 RMSD=2.115e-09 Dipole=0.0476381,-1.6466158,2.057246 Quadrupole=27.7095844,-15.1643305,-12.5452538,2.4134992,-16.1029029,0.6616527 PG=C01 [X(B1F3H13O6)] 0 0.2400403047 -0.1651055181 -0.9933538856 0 -1.0953189358 -0.3477863809 -1.4757116956 0 0.4978428827 1.2173733196 -0.8359732391 0 0.3144740135 -0.7858352638 0.286110252 0 1.205891509 -0.6962166221 -1.9320831143 0 -2.3675637777 0.2371139443 -0.4903052148 0 2.5787183663 -0.5592405525 -1.504124786 0 3.2331999545 -1.1801993956 1.8651509976 0 -0.5150899386 2.2527583509 0.3722026115 0 -3.6724728581 -1.6433743999 1.837678472 0 3.5405946708 -0.4705528822 -1.0813009418 0 3.9384864837 0.3673601163 -1.3666778198 0 -2.9333680524 0.7637369493 0.1217703691 0 -2.3238502605 1.5202626449 0.4778040497 0 3.3837363713 -0.4343123895 -0.0587736161 0 -3.2168221098 0.1595254637 0.9040156065 0 -1.3103789314 2.5832579141 0.8266124754 0 -1.099366695 2.5631108416 1.7700193714 0 2.8974544084 -0.4206123743 1.3700079494 0 1.9450490095 -0.5843302999 1.2512417761 0 -3.6248610424 -0.7099910737 2.0872130917 0 -4.5142572288 -0.4813815587 2.3911293552 0 1.0284099479 -1.6153175822 -2.1707412653 Gaussian 16 29-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 scrf=(smd,Solvent=Water) 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:.24,-.1651,-.9934;-1.0953,-.3478,-1.4757;.4978,1.2174,-.836;.3145,-.7858,.2861;1.2059,-.6962,-1.9321;-2.3676,.2371,-.4903;2.5787,-.5592,-1.5041;3.2332,-1.1802,1.8652;-.5151,2.2528,.3722;-3.6725,-1.6434,1.8377;3.5406,-.4706,-1.0813;3.9385,.3674,-1.3667;-2.9334,.7637,.1218;-2.3239,1.5203,.4778;3.3837,-.4343,-.0588;-3.2168,.1595,.904;-1.3104,2.5833,.8266;-1.0994,2.5631,1.77;2.8975,-.4206,1.37;1.945,-.5843,1.2512;-3.6249,-.71,2.0872;-4.5143,-.4814,2.3911;1.0284,-1.6153,-2.1707; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF60 water 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 46 674.8285266837 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) -0.0209648635 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431512 0.000000 1.415090 2.323178 0.000000 1.424035 2.298569 2.303376 0.000000 1.447812 2.371761 2.316164 2.392287 0.000000 2.685970 1.712233 3.048106 2.973646 3.964771 0.000000 2.426035 3.680227 2.816527 2.895356 1.444494 5.111528 0.000000 4.261510 5.530854 4.530630 3.341834 4.331652 6.239031 3.487973 0.000000 2.877678 3.242574 1.886198 3.150974 4.119219 2.870262 4.582531 5.297525 0.000000 5.050523 4.393043 5.720474 4.363311 6.237519 3.264741 7.170801 6.921243 5.224609 0.000000 3.315824 4.654280 3.488211 3.518106 2.495114 5.979666 1.054444 3.046255 5.096830 7.869199 0.000000 3.755182 5.085521 3.583601 4.146690 2.986294 6.367987 1.651196 3.651998 5.139336 8.499274 0.970493 0.000000 3.489523 2.676912 3.591137 3.602313 4.845952 0.985953 5.897194 6.696628 2.850960 3.047097 6.699481 7.042370 0.000000 3.402691 2.969027 3.127252 3.509357 4.814500 1.607985 5.682214 6.332301 1.954307 3.698194 6.386382 6.629341 1.034699 0.000000 3.290705 4.698631 3.414745 3.108518 2.884595 5.806418 1.659127 2.068936 4.754675 7.405974 1.035123 1.631269 6.432241 6.056800 0.000000 3.956677 3.228195 4.236194 3.707501 5.323171 1.634439 6.316966 6.657434 3.458873 2.080815 7.071150 7.509839 1.028263 1.682457 6.696789 0.000000 3.642743 3.733359 2.810605 3.779296 4.969605 2.890727 5.516585 5.990516 0.973757 4.946328 6.041344 6.105024 2.538021 1.509553 5.650164 3.084639 0.000000 4.107725 4.359829 3.339653 3.926369 5.444538 3.482478 5.830730 5.726478 1.546477 4.931528 6.233970 6.327729 3.052545 2.063180 5.694492 3.318253 0.966927 0.000000 3.565475 4.903638 3.647943 2.824891 3.720369 5.622614 2.895073 0.966884 4.448369 6.699090 2.534766 3.032177 6.079414 5.641369 1.509329 6.159390 5.198498 5.003718 0.000000 2.849739 4.090974 3.114002 1.905481 3.269928 4.722964 2.827404 1.546376 3.856691 5.746480 2.828333 3.425348 5.185744 4.821931 1.951529 5.226739 4.561988 4.409533 0.973645 0.000000 4.972349 4.384542 5.408922 4.332215 6.284195 3.020166 7.169716 6.877747 4.624913 0.967336 7.838403 8.384168 2.552058 3.042509 7.334964 1.523979 4.217989 4.146315 6.568007 5.633697 0.000000 5.844493 5.163279 6.198476 5.276404 7.173313 3.664314 8.092550 7.796672 5.248326 1.537900 8.771461 9.289260 3.033071 3.530620 8.269374 2.074996 4.701549 4.616946 7.481968 6.559922 0.967292 0.000000 2.027531 2.569032 3.176042 2.689585 0.966025 4.217583 1.990762 4.619400 4.879648 6.177905 2.967901 3.611935 5.158604 5.299463 3.376795 5.534094 5.664106 6.125054 4.178224 3.689598 6.372027 7.267574 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:-.5658,-.7814,-.2633;.5474,-1.578,-.6824;-.5781,-.6973,1.1492;-.3703,.5267,-.791;-1.8158,-1.3766,-.6868;2.1092,-1.0239,-.2518;-2.9859,-.618,-.3099;-2.7681,2.8487,-.6275;.8601,.095,2.0776;3.7325,1.0505,-2.1806;-3.7729,.0323,-.046;-4.1149,-.2186,.8269;2.8881,-.6366,.2122;2.5098,-.2082,1.0747;-3.3376,.9689,.0227;3.2899,.0986,-.3841;1.7871,.2897,2.303;1.8428,1.2527,2.37;-2.4803,2.2111,.04;-1.6291,1.8624,-.2791;3.884,1.2116,-1.2389;4.8453,1.247,-1.1374;-1.8387,-1.5628,-1.6345; 1.2190022 0.4499703 0.4333218 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.25D-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= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.017127973120 -784.017127973 1 7.814076319682e+02 -3.195431559148e+03 9.551875344482e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT951.400S Thu Jun 29 22:55:28 2023 -24.66032 -24.65556 -24.65251 -19.19679 -19.19330 -19.15683 -19.15280 -19.15189 -19.13952 -6.86897 -1.21112 -1.16989 -1.16431 -1.09811 -1.09637 -1.04361 -1.03970 -1.03727 -1.02514 -0.60093 -0.59598 -0.58953 -0.58280 -0.58121 -0.56060 -0.55570 -0.55268 -0.53685 -0.51310 -0.50774 -0.45964 -0.44830 -0.43358 -0.43061 -0.42771 -0.41780 -0.41311 -0.40872 -0.39880 -0.39815 -0.38277 -0.37670 -0.35601 -0.35171 -0.34800 -0.34096 -0.01021 0.01018 0.02091 0.02854 0.05003 0.06628 0.08450 0.08923 0.11074 0.11563 0.12292 0.12537 0.13473 0.13794 0.14184 0.14871 0.15872 0.16106 0.16392 0.17438 0.17701 0.18234 0.18335 0.19051 0.20077 0.20585 0.21621 0.21953 0.22029 0.23083 0.23731 0.25129 0.26031 0.26266 0.26486 0.26827 0.27558 0.27860 0.28022 0.29712 0.30574 0.31210 0.32724 0.33248 0.33733 0.34100 0.34878 0.36878 0.37351 0.39488 0.41555 0.43157 0.45488 0.46562 0.47713 0.48629 0.48914 0.49581 0.49947 0.51731 0.52015 0.52364 0.52626 0.53536 0.54621 0.55329 0.56651 0.58727 0.59662 0.62791 0.63142 0.65933 0.67646 0.74183 0.88508 0.91186 0.92531 0.93380 0.94221 0.95396 0.95525 0.97047 0.98285 0.99172 1.00627 1.01820 1.02785 1.03453 1.04568 1.06115 1.06933 1.08893 1.09810 1.16690 1.17168 1.18427 1.20727 1.21662 1.23846 1.26194 1.27934 1.29505 1.29893 1.30273 1.33896 1.34751 1.36630 1.37361 1.38240 1.39368 1.40420 1.41367 1.42379 1.42559 1.43391 1.45483 1.46592 1.48131 1.48626 1.49965 1.55999 1.56816 1.57390 1.59668 1.59957 1.61598 1.63766 1.65135 1.68501 1.72049 1.72679 1.77576 1.79316 1.81964 1.84565 1.87131 1.90715 1.94010 1.95999 1.97048 1.99379 2.00191 2.01789 2.04039 2.05677 2.10709 2.15638 2.17501 2.18102 2.20493 2.24753 2.27405 2.29882 2.36461 2.37702 2.39747 2.46091 2.55912 2.56454 2.56879 2.59800 2.63119 2.66935 2.68725 2.70633 2.70962 2.75855 2.77443 2.80562 2.82660 3.10391 3.10932 3.11390 3.11956 3.12996 3.13450 3.18292 3.19381 3.21228 3.25409 3.25841 3.28028 3.28108 3.29034 3.31139 3.32330 3.47417 3.49111 3.50576 3.65140 3.68021 3.68864 3.76613 3.79230 3.79672 3.80524 3.81483 3.82417 3.82730 3.84599 3.84961 3.85770 3.86399 3.87566 3.87970 3.90803 3.91134 3.94560 3.95684 4.08355 4.20071 4.23003 4.35513 4.63199 4.65273 4.94637 4.95493 4.95860 5.00954 5.09983 5.11083 5.25453 5.33020 5.34939 5.37313 5.51717 5.58120 5.60130 5.60590 5.65433 5.67541 5.74520 5.76136 6.28493 6.32283 6.36692 6.41344 6.45318 6.51592 6.57444 6.60094 6.62207 14.52955 49.83117 49.83325 49.86590 49.87635 49.89209 49.93183 66.82033 66.82730 66.84729 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 0.965171 -0.445144 -0.450575 -0.433753 -0.781005 0.377412 0.557756 0.343397 0.331274 0.343685 -0.583544 0.369849 -0.629422 0.527418 0.520297 0.562087 -0.626389 0.327737 -0.648400 0.338849 -0.654417 0.349571 0.338146 1.00000 0.7470 5.4587 -3.8103 6.6988 12.7210 -54.3519 -48.1306 5.2201 -11.1504 0.6071 42.6415 -24.4314 -18.2101 5.2201 -11.1504 0.6071 74.5890 31.7558 -32.8179 -17.5452 55.0700 -48.2622 13.8475 13.8480 -12.5471 6.6084 -762.6959 -477.0445 -404.2420 173.8626 -381.1515 -65.9831 -27.9910 -83.3209 19.6079 -343.0741 -258.2434 -124.1940 -65.6620 53.7573 58.2686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 29-Jun-2023 0 Wavefunction basicity/ CONF60 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.017128 RMSD=2.115e-09 Dipole=0.0476381,-1.6466158,2.057246 Quadrupole=27.7095844,-15.1643305,-12.5452538,2.4134992,-16.1029029,0.6616527 PG=C01 [X(B1F3H13O6)] 0 0.2400403047 -0.1651055181 -0.9933538856 0 -1.0953189358 -0.3477863809 -1.4757116956 0 0.4978428827 1.2173733196 -0.8359732391 0 0.3144740135 -0.7858352638 0.286110252 0 1.205891509 -0.6962166221 -1.9320831143 0 -2.3675637777 0.2371139443 -0.4903052148 0 2.5787183663 -0.5592405525 -1.504124786 0 3.2331999545 -1.1801993956 1.8651509976 0 -0.5150899386 2.2527583509 0.3722026115 0 -3.6724728581 -1.6433743999 1.837678472 0 3.5405946708 -0.4705528822 -1.0813009418 0 3.9384864837 0.3673601163 -1.3666778198 0 -2.9333680524 0.7637369493 0.1217703691 0 -2.3238502605 1.5202626449 0.4778040497 0 3.3837363713 -0.4343123895 -0.0587736161 0 -3.2168221098 0.1595254637 0.9040156065 0 -1.3103789314 2.5832579141 0.8266124754 0 -1.099366695 2.5631108416 1.7700193714 0 2.8974544084 -0.4206123743 1.3700079494 0 1.9450490095 -0.5843302999 1.2512417761 0 -3.6248610424 -0.7099910737 2.0872130917 0 -4.5142572288 -0.4813815587 2.3911293552 0 1.0284099479 -1.6153175822 -2.1707412653 Gaussian 16 29-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 scrf=(smd,Solvent=Water) 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:.24,-.1651,-.9934;-1.0953,-.3478,-1.4757;.4978,1.2174,-.836;.3145,-.7858,.2861;1.2059,-.6962,-1.9321;-2.3676,.2371,-.4903;2.5787,-.5592,-1.5041;3.2332,-1.1802,1.8652;-.5151,2.2528,.3722;-3.6725,-1.6434,1.8377;3.5406,-.4706,-1.0813;3.9385,.3674,-1.3667;-2.9334,.7637,.1218;-2.3239,1.5203,.4778;3.3837,-.4343,-.0588;-3.2168,.1595,.904;-1.3104,2.5833,.8266;-1.0994,2.5631,1.77;2.8975,-.4206,1.37;1.945,-.5843,1.2512;-3.6249,-.71,2.0872;-4.5143,-.4814,2.3911;1.0284,-1.6153,-2.1707; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF60 water 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 46 674.8285266837 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) -0.0209648635 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431512 0.000000 1.415090 2.323178 0.000000 1.424035 2.298569 2.303376 0.000000 1.447812 2.371761 2.316164 2.392287 0.000000 2.685970 1.712233 3.048106 2.973646 3.964771 0.000000 2.426035 3.680227 2.816527 2.895356 1.444494 5.111528 0.000000 4.261510 5.530854 4.530630 3.341834 4.331652 6.239031 3.487973 0.000000 2.877678 3.242574 1.886198 3.150974 4.119219 2.870262 4.582531 5.297525 0.000000 5.050523 4.393043 5.720474 4.363311 6.237519 3.264741 7.170801 6.921243 5.224609 0.000000 3.315824 4.654280 3.488211 3.518106 2.495114 5.979666 1.054444 3.046255 5.096830 7.869199 0.000000 3.755182 5.085521 3.583601 4.146690 2.986294 6.367987 1.651196 3.651998 5.139336 8.499274 0.970493 0.000000 3.489523 2.676912 3.591137 3.602313 4.845952 0.985953 5.897194 6.696628 2.850960 3.047097 6.699481 7.042370 0.000000 3.402691 2.969027 3.127252 3.509357 4.814500 1.607985 5.682214 6.332301 1.954307 3.698194 6.386382 6.629341 1.034699 0.000000 3.290705 4.698631 3.414745 3.108518 2.884595 5.806418 1.659127 2.068936 4.754675 7.405974 1.035123 1.631269 6.432241 6.056800 0.000000 3.956677 3.228195 4.236194 3.707501 5.323171 1.634439 6.316966 6.657434 3.458873 2.080815 7.071150 7.509839 1.028263 1.682457 6.696789 0.000000 3.642743 3.733359 2.810605 3.779296 4.969605 2.890727 5.516585 5.990516 0.973757 4.946328 6.041344 6.105024 2.538021 1.509553 5.650164 3.084639 0.000000 4.107725 4.359829 3.339653 3.926369 5.444538 3.482478 5.830730 5.726478 1.546477 4.931528 6.233970 6.327729 3.052545 2.063180 5.694492 3.318253 0.966927 0.000000 3.565475 4.903638 3.647943 2.824891 3.720369 5.622614 2.895073 0.966884 4.448369 6.699090 2.534766 3.032177 6.079414 5.641369 1.509329 6.159390 5.198498 5.003718 0.000000 2.849739 4.090974 3.114002 1.905481 3.269928 4.722964 2.827404 1.546376 3.856691 5.746480 2.828333 3.425348 5.185744 4.821931 1.951529 5.226739 4.561988 4.409533 0.973645 0.000000 4.972349 4.384542 5.408922 4.332215 6.284195 3.020166 7.169716 6.877747 4.624913 0.967336 7.838403 8.384168 2.552058 3.042509 7.334964 1.523979 4.217989 4.146315 6.568007 5.633697 0.000000 5.844493 5.163279 6.198476 5.276404 7.173313 3.664314 8.092550 7.796672 5.248326 1.537900 8.771461 9.289260 3.033071 3.530620 8.269374 2.074996 4.701549 4.616946 7.481968 6.559922 0.967292 0.000000 2.027531 2.569032 3.176042 2.689585 0.966025 4.217583 1.990762 4.619400 4.879648 6.177905 2.967901 3.611935 5.158604 5.299463 3.376795 5.534094 5.664106 6.125054 4.178224 3.689598 6.372027 7.267574 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:-.5658,-.7814,-.2633;.5474,-1.578,-.6824;-.5781,-.6973,1.1492;-.3703,.5267,-.791;-1.8158,-1.3766,-.6868;2.1092,-1.0239,-.2518;-2.9859,-.618,-.3099;-2.7681,2.8487,-.6275;.8601,.095,2.0776;3.7325,1.0505,-2.1806;-3.7729,.0323,-.046;-4.1149,-.2186,.8269;2.8881,-.6366,.2122;2.5098,-.2082,1.0747;-3.3376,.9689,.0227;3.2899,.0986,-.3841;1.7871,.2897,2.303;1.8428,1.2527,2.37;-2.4803,2.2111,.04;-1.6291,1.8624,-.2791;3.884,1.2116,-1.2389;4.8453,1.247,-1.1374;-1.8387,-1.5628,-1.6345; 1.2190022 0.4499703 0.4333218 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= 5.86D-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= 553 553 553 553 553 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.022073466967 -784.055590204825 -0.033516737858 -784.055739722027 -0.000149517202 -784.055891882554 -0.000152160527 -784.055899471626 -0.000007589073 -784.055900263963 -0.000000792337 -784.055900284224 -0.000000020261 -784.055900291993 -0.000000007769 -784.055900292050 -0.000000000058 -784.055900292 9 7.812949441797e+02 -3.195636419012e+03 9.554663097820e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT1183.300S Thu Jun 29 22:57:56 2023 -24.65849 -24.65362 -24.65048 -19.19618 -19.19266 -19.15651 -19.15248 -19.15158 -19.13778 -6.85884 -1.20736 -1.16692 -1.16130 -1.09693 -1.09522 -1.04253 -1.03843 -1.03606 -1.02254 -0.59886 -0.59442 -0.58791 -0.58088 -0.57981 -0.55889 -0.55453 -0.55127 -0.53401 -0.51015 -0.50475 -0.45868 -0.44799 -0.43293 -0.42950 -0.42666 -0.41746 -0.41272 -0.40881 -0.39823 -0.39726 -0.38196 -0.37564 -0.35629 -0.35183 -0.34815 -0.34038 -0.01104 0.00978 0.02014 0.02765 0.04848 0.06440 0.08223 0.08690 0.10827 0.11306 0.11793 0.12238 0.13226 0.13521 0.13954 0.14645 0.15496 0.15742 0.15994 0.16941 0.17484 0.17596 0.17977 0.18521 0.19574 0.20225 0.21175 0.21499 0.21769 0.22758 0.23309 0.23820 0.24666 0.25444 0.25606 0.26399 0.26969 0.27155 0.27419 0.28962 0.29670 0.30200 0.30654 0.32255 0.32535 0.32766 0.34141 0.35764 0.36418 0.38033 0.38851 0.40085 0.40410 0.41713 0.43142 0.45550 0.46125 0.46876 0.47478 0.48100 0.48962 0.49574 0.50115 0.50636 0.51259 0.51859 0.52695 0.54197 0.55438 0.56136 0.57540 0.57943 0.58759 0.59591 0.61466 0.61874 0.62877 0.63740 0.65912 0.66537 0.67763 0.69063 0.70609 0.71218 0.71926 0.73849 0.75207 0.77706 0.79264 0.79854 0.80604 0.81518 0.82429 0.83444 0.83702 0.84594 0.85167 0.88016 0.88370 0.89566 0.90844 0.93051 0.93779 0.94000 0.94840 0.95852 0.97507 0.98460 0.99304 0.99570 1.01128 1.01801 1.02613 1.03994 1.04564 1.05379 1.06616 1.07454 1.07951 1.08944 1.11380 1.12979 1.13361 1.14109 1.14726 1.15758 1.16177 1.17936 1.18487 1.19848 1.20410 1.20650 1.21293 1.22214 1.23018 1.24610 1.26632 1.27207 1.27665 1.29307 1.29878 1.30503 1.31914 1.33132 1.33618 1.35119 1.35623 1.36294 1.38652 1.39292 1.40442 1.41984 1.43496 1.43927 1.44246 1.45803 1.47199 1.49146 1.49845 1.49992 1.51804 1.52231 1.53530 1.54944 1.55581 1.57056 1.59510 1.60280 1.60910 1.62558 1.63660 1.64075 1.65771 1.67208 1.68011 1.70038 1.70270 1.72122 1.73612 1.74586 1.75588 1.76750 1.79370 1.82173 1.86558 1.87825 1.92690 1.93155 1.95869 1.97392 1.97994 2.01588 2.03869 2.07519 2.18227 2.19006 2.22170 2.22905 2.24741 2.26692 2.28013 2.33120 2.35555 2.43724 2.50013 2.53400 2.58461 2.66426 2.66557 2.70047 2.71813 2.73436 2.74520 2.75627 2.77778 2.78324 2.78817 2.81699 2.85554 2.90078 2.91116 2.94564 2.98490 3.00673 3.05390 3.09986 3.13203 3.13643 3.16198 3.16962 3.18781 3.20227 3.21376 3.28133 3.28943 3.30764 3.31028 3.32890 3.34143 3.35266 3.36662 3.37188 3.40003 3.41266 3.43650 3.43962 3.44633 3.45814 3.47604 3.49053 3.52000 3.52508 3.54341 3.55415 3.62845 3.66019 3.70605 3.73171 3.75214 3.77332 3.86141 3.89731 3.91684 3.96643 3.98793 4.01182 4.01613 4.02335 4.03396 4.08020 4.08532 4.13014 4.13851 4.15218 4.17859 4.21736 4.22552 4.29510 4.30212 4.30953 4.32456 4.35549 4.40225 4.53631 4.54583 4.58845 4.60814 4.63353 4.64618 4.66287 4.67385 4.69299 4.71501 4.72946 4.74118 4.75695 4.76622 4.77908 4.81439 4.82469 4.84161 4.86167 4.88114 4.90219 4.91034 4.91920 4.93517 4.95355 4.96413 5.00400 5.02360 5.02891 5.05382 5.06705 5.07816 5.08771 5.10838 5.12545 5.13856 5.14760 5.15451 5.17650 5.18806 5.19975 5.20959 5.21878 5.23735 5.26712 5.28161 5.28743 5.29549 5.30998 5.36604 5.38358 5.38747 5.39648 5.41124 5.42171 5.44080 5.45371 5.47649 5.50148 5.52354 5.57079 5.57347 5.58792 5.60515 5.61151 5.62948 5.63977 5.64603 5.69279 5.71648 5.71745 5.73733 5.74139 5.75782 5.78566 5.84400 5.88797 5.93625 5.94195 6.15707 6.40140 6.44853 6.46731 6.50418 6.56530 6.59155 6.64518 6.65031 6.65301 6.66091 6.68255 6.69188 6.70312 6.70981 6.73618 6.76380 6.78096 6.78676 6.81657 6.84990 6.87886 6.92538 6.94203 6.96707 6.97731 6.99289 6.99925 7.01428 7.03963 7.06805 7.07759 7.10063 7.13362 7.16167 7.21401 7.31791 7.35351 7.37648 7.43333 7.47032 7.66332 8.05227 8.06100 14.35243 14.36570 14.37473 14.38457 14.38561 14.38633 14.39151 14.39682 14.39704 14.40844 14.41848 14.42002 14.43139 14.44039 14.46673 14.47590 14.48939 14.52948 14.64229 14.65931 14.66581 14.67965 14.81390 14.82391 14.90550 14.92638 14.96703 15.04360 15.04616 15.04676 16.02649 19.33513 19.34594 19.34811 19.36821 19.39606 19.40313 19.41230 19.42227 19.46142 19.52813 19.54309 19.54704 19.57527 19.62087 19.63940 49.94357 49.95471 49.98736 50.02616 50.02961 50.16117 66.97742 67.05139 67.06328 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 1.313365 -0.475203 -0.497448 -0.471370 -1.070121 0.411985 0.700252 0.304690 0.387825 0.312625 -0.678695 0.309083 -0.775013 0.655942 0.641400 0.673042 -0.699726 0.294294 -0.712769 0.394647 -0.645668 0.317916 0.308950 1.00000 0.7500 5.3698 -3.6062 6.5117 13.2381 -53.7764 -47.7497 5.0199 -10.6785 0.6154 42.6674 -24.3470 -18.3204 5.0199 -10.6785 0.6154 71.5730 31.4748 -31.2841 -17.2338 54.7398 -45.9297 14.0296 13.3529 -12.0805 6.0441 -755.2908 -474.4353 -400.6820 169.2298 -369.0434 -66.2762 -26.5707 -78.7312 18.9329 -339.4076 -257.7568 -124.0631 -64.3793 52.4046 56.5462 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 29-Jun-2023 0 Single Point basicity/ CONF60 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0559003 RMSD=7.474e-09 Dipole=0.0500431,-1.5639009,2.0285434 Quadrupole=27.6984436,-15.1452981,-12.5531455,2.0573971,-15.9702588,0.739912 PG=C01 [X(B1F3H13O6)] 0 0.2400403047 -0.1651055181 -0.9933538856 0 -1.0953189358 -0.3477863809 -1.4757116956 0 0.4978428827 1.2173733196 -0.8359732391 0 0.3144740135 -0.7858352638 0.286110252 0 1.205891509 -0.6962166221 -1.9320831143 0 -2.3675637777 0.2371139443 -0.4903052148 0 2.5787183663 -0.5592405525 -1.504124786 0 3.2331999545 -1.1801993956 1.8651509976 0 -0.5150899386 2.2527583509 0.3722026115 0 -3.6724728581 -1.6433743999 1.837678472 0 3.5405946708 -0.4705528822 -1.0813009418 0 3.9384864837 0.3673601163 -1.3666778198 0 -2.9333680524 0.7637369493 0.1217703691 0 -2.3238502605 1.5202626449 0.4778040497 0 3.3837363713 -0.4343123895 -0.0587736161 0 -3.2168221098 0.1595254637 0.9040156065 0 -1.3103789314 2.5832579141 0.8266124754 0 -1.099366695 2.5631108416 1.7700193714 0 2.8974544084 -0.4206123743 1.3700079494 0 1.9450490095 -0.5843302999 1.2512417761 0 -3.6248610424 -0.7099910737 2.0872130917 0 -4.5142572288 -0.4813815587 2.3911293552 0 1.0284099479 -1.6153175822 -2.1707412653