Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization basicity/ CONF89 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.7733,-.1139,.0091;.2206,-.7131,.6533;.229,.1601,-.8375;-1.3162,-.2286,4.4835;-1.2737,.0456,-2.2392;-1.1027,3.7744,-2.0097;2.9901,-1.3227,-.5961;3.1434,-1.6781,-1.4753;-.6011,-1.5465,1.5048;-1.0095,-1.1582,2.3135;3.8243,-.9467,-.303;-.28,-2.4203,1.7381;-.4629,.5212,-2.0419;-.6369,1.4736,-2.2333;-1.7469,-.533,3.682;-2.6578,-.7266,3.9138;-1.0576,3.0413,-2.6275;-.8367,3.417,-3.483;1.6328,-.5595,-.2475; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187973/Gau-24994.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187973/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF89 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 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 (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 1 1 1 2 3 4 5 6 7 7 7 9 9 10 13 14 15 17 2 3 19 9 13 15 13 17 8 11 19 10 12 15 14 17 16 18 1.039 1.0431 1.0016 1.4474 1.4352 0.9594 0.9605 0.9597 0.9607 0.9608 1.5957 0.9857 0.9597 1.6755 0.9869 1.6703 0.9597 0.9601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 2 2 10 3 3 5 4 4 10 6 6 14 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 10 16 16 14 18 18 112.1586 111.031 110.8939 106.5866 120.8335 118.9955 119.4113 118.5093 107.3304 117.0495 119.3716 106.8064 127.0968 106.756 122.6622 125.2266 106.5865 121.3053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 9 13 1 1 1 9 13 1 2 3 10 14 19 2 3 10 14 19 9 13 15 17 7 9 13 15 17 7 5 8 6 4 12 5 8 6 4 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.2658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2548 180.7565 181.6946 177.1784 180.1006 180.8013 178.1928 185.3988 180.8373 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 19 19 2 2 19 19 2 2 12 12 3 3 5 5 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 13 13 13 13 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 109.3354 -114.168 -15.7532 120.7435 -102.219 122.5567 133.6584 -1.5659 -13.4668 119.0055 110.9086 -116.619 -68.0126 136.3135 71.2881 -84.3858 -19.7916 129.4333 115.0276 -95.7475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 216 A 210 A 320 216 269.7188361230 19 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= 210 RedAO= T EigKep= 5.12D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 27 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00064 0.00106 0.00136 0.00223 0.00229 0.00231 0.00252 0.00463 0.00489 0.01201 0.01308 0.01526 0.01611 0.01828 0.01938 0.02253 0.02742 0.02979 0.03260 0.03593 0.03965 0.07116 0.07504 0.08487 0.10072 0.12003 0.13186 0.13607 0.13782 0.14416 0.15063 0.15583 0.15755 0.16052 0.16107 0.16247 0.17542 0.37642 0.41701 0.46648 0.49897 0.50350 0.55209 0.55324 0.55400 0.55505 0.55578 0.55763 0.56068 0.57067 -2.02058344e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.94620 1.94904 1.88604 2.79351 2.78744 1.81992 1.81802 1.81985 1.82071 1.82120 3.05591 1.86102 1.81779 3.22657 1.86117 3.22589 1.82011 1.82016 1.99239 1.97522 1.97048 1.87064 2.21900 2.15452 2.15097 2.18059 1.88691 2.16695 2.14127 1.88634 2.22519 1.86393 2.19013 2.22876 1.86405 2.18744 3.12310 3.11218 3.14050 3.16356 3.13839 3.19618 3.19026 3.12098 3.12493 3.20221 1.61108 -1.85683 -0.70665 2.10863 -1.95523 1.59364 2.02682 -0.70750 -0.47552 2.19107 1.82201 -1.79459 -1.33552 1.91764 1.45332 -1.57671 -1.26510 1.97003 1.46731 -1.58075 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00003 0.00001 -0.00005 -0.00009 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00016 0.00001 -0.00000 -0.00008 0.00000 -0.00004 0.00000 0.00002 -0.00002 -0.00005 -0.00003 -0.00003 0.00009 0.00015 0.00023 0.00017 -0.00004 0.00003 0.00023 -0.00001 -0.00005 0.00004 -0.00005 0.00004 -0.00001 0.00007 0.00014 -0.00002 0.00009 0.00012 0.00000 0.00003 0.00009 0.00004 0.00005 0.00031 -0.00094 -0.00003 -0.00095 -0.00003 0.00097 -0.00010 0.00104 -0.00003 -0.00034 0.00033 -0.00044 0.00023 -0.00069 0.00016 0.00027 0.00112 0.00023 -0.00134 0.00082 -0.00075 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00007 -0.00000 -0.00009 -0.00001 -0.00002 0.00003 0.00004 0.00003 -0.00002 -0.00000 0.00004 0.00002 0.00002 -0.00006 -0.00006 0.00006 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00006 0.00007 -0.00006 0.00004 0.00001 0.00007 -0.00004 0.00001 0.00007 -0.00004 -0.00007 -0.00001 -0.00018 -0.00012 0.00008 0.00015 -0.00006 0.00001 -0.00006 -0.00015 0.00007 -0.00002 0.00017 0.00002 0.00011 -0.00005 0.00005 -0.00001 -0.00002 -0.00007 -0.00002 0.00001 0.00000 -0.00004 -0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00015 0.00001 -0.00000 -0.00015 0.00000 -0.00012 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00008 0.00019 0.00025 0.00019 -0.00011 -0.00003 0.00029 -0.00003 -0.00005 0.00003 -0.00004 0.00003 0.00002 0.00006 0.00008 0.00005 0.00004 0.00016 0.00001 0.00010 0.00005 0.00005 0.00012 0.00027 -0.00101 -0.00004 -0.00112 -0.00015 0.00104 0.00005 0.00098 -0.00002 -0.00040 0.00018 -0.00037 0.00021 -0.00052 0.00018 0.00038 0.00107 0.00027 -0.00135 0.00080 -0.00082 1.94617 1.94906 1.88604 2.79347 2.78734 1.81992 1.81801 1.81985 1.82071 1.82121 3.05576 1.86103 1.81779 3.22642 1.86117 3.22577 1.82010 1.82016 1.99239 1.97521 1.97049 1.87059 2.21908 2.15471 2.15122 2.18078 1.88680 2.16692 2.14156 1.88631 2.22514 1.86396 2.19009 2.22879 1.86407 2.18750 3.12318 3.11224 3.14053 3.16372 3.13841 3.19628 3.19031 3.12103 3.12505 3.20248 1.61007 -1.85687 -0.70777 2.10848 -1.95419 1.59369 2.02780 -0.70751 -0.47592 2.19125 1.82163 -1.79438 -1.33604 1.91783 1.45369 -1.57563 -1.26483 1.96868 1.46811 -1.58157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001554 0.000582 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.134242e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 7 9 9 10 13 14 15 17 2 3 19 9 13 15 13 17 8 11 19 10 12 15 14 17 16 18 1.0299 1.0314 0.998 1.4783 1.475 0.9631 0.9621 0.963 0.9635 0.9637 1.6171 0.9848 0.9619 1.7074 0.9849 1.7071 0.9632 0.9632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 8 8 11 2 2 10 3 3 5 4 4 10 6 6 14 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 10 16 16 14 18 18 114.1553 113.1716 112.9003 107.18 127.1391 123.4447 123.2417 124.9387 108.112 124.1572 122.6857 108.0793 127.4938 106.7954 125.485 127.6985 106.8022 125.3313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 9 13 1 1 1 9 13 2 3 10 14 19 2 3 10 14 9 13 15 17 7 9 13 15 17 5 8 6 4 12 5 8 6 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.9406 -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 = 0.0 178.315 179.9372 181.2586 179.8166 183.1277 182.7886 178.8192 179.0455 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 19 19 2 2 19 19 2 2 12 12 3 3 5 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 13 13 13 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 92.3079 -106.3888 -40.4879 120.8153 -112.0262 91.309 116.1282 -40.5366 -27.2452 125.5392 104.3933 -102.8223 -76.5196 109.8728 83.2689 -90.3386 -72.485 112.8742 84.0707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0112588151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.7733,-.1139,.0091;.2206,-.7131,.6533;.229,.1601,-.8375;-1.3162,-.2286,4.4835;-1.2737,.0456,-2.2392;-1.1027,3.7744,-2.0098;2.9901,-1.3227,-.5961;3.1434,-1.6781,-1.4753;-.6011,-1.5465,1.5048;-1.0095,-1.1582,2.3135;3.8243,-.9467,-.303;-.28,-2.4203,1.7381;-.4629,.5212,-2.042;-.6369,1.4736,-2.2333;-1.7469,-.533,3.682;-2.6578,-.7266,3.9138;-1.0576,3.0413,-2.6275;-.8367,3.417,-3.483;1.6328,-.5595,-.2476; 0.000000 1.038953 0.000000 1.043122 1.727730 0.000000 4.939573 4.155387 5.554486 0.000000 3.044755 3.342884 2.058169 6.728437 0.000000 4.765883 5.383288 4.026172 7.630977 3.739700 0.000000 2.596500 3.098866 3.143369 6.748618 4.769970 6.687984 0.000000 3.204319 3.742323 3.504205 7.582662 4.802665 6.931377 0.960683 0.000000 2.485622 1.447358 3.014672 3.334823 4.123688 6.396506 4.166631 4.787439 0.000000 3.095027 2.113693 3.633344 2.380549 4.716618 6.559708 4.948735 5.645541 0.985717 0.000000 3.178013 3.735780 3.799583 7.060566 5.542869 7.033928 0.960772 1.540442 4.817921 5.500623 0.000000 3.068884 2.083732 3.681234 3.662644 4.784039 7.286767 4.164925 4.753517 0.959730 1.567267 4.814844 0.000000 2.477545 3.042155 1.435166 6.623606 0.960514 3.315641 4.172951 4.261799 4.107793 4.699954 4.853687 4.793168 0.000000 3.088232 3.721437 2.103141 6.962343 1.563599 2.357999 4.863652 4.979817 4.805803 5.266777 5.430114 5.573311 0.986945 0.000000 4.474029 3.616158 4.981046 0.959403 5.968212 7.166892 6.431552 7.198887 2.660898 1.675526 6.862191 3.081057 5.960192 6.344223 0.000000 5.233912 4.349250 5.629811 1.540217 6.353831 7.600332 7.252100 7.975034 3.271912 2.337497 7.736098 3.640952 6.468808 6.834556 0.959659 0.000000 4.500999 5.147071 3.627713 7.831061 3.028441 0.959709 6.289251 6.422481 6.191290 6.484744 6.718615 7.035045 2.654694 1.670289 7.284259 7.716590 0.000000 5.220501 5.939991 4.329081 8.774111 3.619930 1.539116 6.741111 6.769872 7.040554 7.386585 7.132882 7.851301 3.256029 2.319081 8.232107 8.671644 0.960094 0.000000 1.001595 1.682115 1.684196 5.584729 3.575015 5.419424 1.595707 2.245133 3.005892 3.728200 2.226137 3.326282 2.963021 3.637052 5.183090 5.979439 5.086027 5.690180 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0066,.7274,-.329;-.9012,.4426,.0886;.8181,.2853,.1548;-4.1384,-1.8028,-1.2327;1.8219,-.67,1.6766;3.4659,-2.4387,-1.1791;.1662,3.319,-.348;.7693,3.7883,.2341;-2.1307,.01,.7177;-2.6828,-.6786,.2788;.1819,3.7816,-1.1899;-2.7275,.6771,1.064;1.967,-.2595,.8204;2.581,-.8494,.3214;-3.6374,-1.8669,-.417;-4.0262,-2.5822,.091;3.6466,-1.9193,-.3925;4.594,-1.764,-.3784;.0988,1.7247,-.3426; 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0.000000 1.029884 0.000000 1.031389 1.730249 0.000000 5.088567 4.299551 5.798717 0.000000 3.159943 3.536250 2.166757 7.340201 0.000000 5.056556 5.693715 4.275765 8.470828 3.759342 0.000000 2.614304 3.159183 3.183741 6.647181 4.915483 6.845589 0.000000 3.299015 3.816181 3.690042 7.449145 5.103941 7.299305 0.963480 0.000000 2.507347 1.478260 3.066123 3.370129 4.434006 6.734434 4.306592 4.899442 0.000000 3.147672 2.179715 3.747614 2.417553 5.146665 7.038911 4.992767 5.673339 0.984807 0.000000 3.235112 3.802620 3.871957 6.865647 5.700697 7.219238 0.963740 1.551008 4.926070 5.491610 0.000000 3.169983 2.176998 3.695860 3.750177 4.868979 7.524253 4.561184 5.017968 0.961935 1.576122 5.232998 0.000000 2.505626 3.097268 1.475049 6.988072 0.962052 3.373755 4.277892 4.576268 4.230265 4.904289 4.979568 4.789825 0.000000 3.140570 3.814075 2.171368 7.443134 1.575957 2.419103 4.876800 5.217315 4.970155 5.535436 5.461178 5.618365 0.984888 0.000000 4.567414 3.720694 5.170048 0.963060 6.545788 7.835143 6.387184 7.153840 2.692122 1.707430 6.725924 3.125176 6.269420 6.746866 0.000000 5.229384 4.395420 5.704780 1.546356 6.850989 7.980237 7.229815 7.986030 3.340219 2.398385 7.601377 3.743351 6.653483 7.072960 0.963159 0.000000 4.553647 5.278063 3.708065 8.476656 3.127617 0.963023 6.145448 6.519898 6.428311 6.853047 6.558036 7.164085 2.691742 1.707068 7.831711 8.069733 0.000000 5.228024 6.031153 4.390863 9.357588 3.743132 1.546415 6.503081 6.793146 7.253155 7.719828 6.863425 7.963144 3.336358 2.396565 8.736249 9.004291 0.963186 0.000000 0.998048 1.692829 1.691443 5.612221 3.688586 5.656360 1.617117 2.329105 3.063696 3.756796 2.293843 3.542846 3.020955 3.666141 5.199351 5.951716 5.050509 5.593404 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0013,.6382,-.1351;-.9041,.3535,.2647;.818,.1923,.3097;-4.5492,-1.3423,-1.2597;2.0918,-.7224,1.8049;3.8296,-2.5555,-.9793;.207,3.2273,-.4334;.5714,3.872,.183;-2.1892,-.1259,.8161;-2.8296,-.6675,.2999;.1602,3.6535,-1.2965;-2.6645,.2862,1.5438;2.031,-.4059,.8985;2.7011,-.8875,.361;-3.9398,-1.6288,-.5712;-4.1296,-2.5575,-.4003;3.8917,-1.6894,-.563;4.7918,-1.3767,-.7036;.0984,1.6277,-.2222; 1.3943554 0.6422571 0.4799990 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= 215 215 215 215 215 MxSgAt= 19 MxSgA2= 19. 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 -8.67315477e-02 1.90811023e-01 -4.66536972e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.000475070 -0.000149481 -0.000182570 0.000938694 0.001224062 -0.001247164 0.001355087 -0.000452447 0.001566597 0.001858403 0.001533451 0.003215181 -0.002426373 -0.001761942 -0.001507187 -0.000775865 0.002928649 0.002431158 -0.002254307 0.000781194 0.001057378 0.000782235 -0.002186709 -0.003259167 -0.000404921 0.001103194 -0.000276970 -0.000639934 -0.000004428 0.000949807 0.003646963 0.000843081 0.001543358 0.000351620 -0.003594973 0.000549407 0.000456936 0.000359329 0.000055575 -0.000397033 0.000698784 -0.000563217 0.001240613 -0.000427891 -0.002882245 -0.003913913 -0.000473904 0.000856927 0.000454550 -0.002653112 0.000632216 0.000445830 0.001522517 -0.003529092 -0.001193654 0.000710626 0.000590008 0.003913913 0.001670436 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.209287460142 -459.209289634373 -0.000002174230 -459.209289635074 -0.000000000701 -459.209289662123 -0.000000027049 -459.209289663339 -0.000000001216 -459.209289663367 -0.000000000028 -459.209289663376 -0.000000000010 -459.209289663 7 4.577445735101e+02 -1.607878772509e+03 4.254706111343e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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) PT7738.700S Tue Jul 18 19:24:57 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.694361 0.514959 0.523943 0.311348 0.298648 0.308246 -0.597765 0.311253 -0.723322 0.487848 0.313222 0.304470 -0.706917 0.475967 -0.615581 0.308088 -0.607180 0.307420 0.479715 1.00000 -19.31395 -19.29331 -19.27233 -19.27224 -19.27126 -19.27125 -1.21927 -1.18071 -1.16735 -1.16511 -1.15444 -1.15173 -0.73239 -0.73050 -0.70302 -0.68875 -0.68832 -0.68225 -0.68214 -0.59301 -0.56259 -0.56043 -0.53696 -0.52027 -0.51405 -0.48520 -0.46991 -0.46941 -0.46377 -0.46367 -0.12463 -0.10485 -0.10432 -0.07711 -0.06459 -0.03171 -0.02245 -0.01806 -0.01599 -0.01327 -0.00756 -0.00205 0.02362 0.02580 0.02978 0.03741 0.04286 0.05505 0.05797 0.06410 0.07947 0.09117 0.09538 0.10383 0.10851 0.11245 0.12766 0.13851 0.14983 0.15479 0.16067 0.17183 0.17659 0.18963 0.19739 0.20563 0.24505 0.35049 0.36023 0.36285 0.36840 0.37224 0.37975 0.38163 0.38406 0.44226 0.44431 0.46410 0.48916 0.51848 0.75383 0.78091 0.78328 0.78827 0.79351 0.82179 0.83718 0.83966 0.85280 0.86512 0.86564 0.86851 0.88507 0.89380 0.91444 0.92631 0.94696 0.95294 1.09577 1.09957 1.10436 1.12016 1.12029 1.14273 1.15358 1.15401 1.19631 1.21930 1.22518 1.24813 1.26064 1.26598 1.31629 1.32404 1.34782 1.36092 1.38154 1.39809 1.40743 1.45998 1.47606 1.49038 1.53183 1.56001 1.57458 1.59509 1.60151 1.79725 1.80458 1.82935 1.84345 1.84478 1.89364 1.89789 1.90277 1.93514 1.94769 1.96701 2.14695 2.15650 2.21136 2.21890 2.22736 2.23851 2.25960 2.26285 2.33025 2.33611 2.42187 2.42385 2.42522 2.55283 2.58161 2.58888 2.62096 2.62299 2.93173 2.93286 2.93320 2.97706 2.98381 2.99806 2.99985 3.00007 3.01324 3.01452 3.12134 3.13081 3.15428 3.16667 3.17601 3.18679 3.19862 3.53015 3.55045 3.55226 3.56953 3.57980 3.60170 3.70031 3.71689 3.71854 3.72588 3.73742 3.74457 3.75940 4.78014 4.79427 4.79521 4.80749 4.82284 4.86738 5.17343 5.17589 5.21538 5.21993 5.26915 5.46478 5.48097 5.48232 5.53813 5.54253 5.66658 5.74452 49.68518 49.71340 49.71701 49.74258 49.76962 49.78384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714702 0.542585 0.538351 0.311941 0.308850 0.311918 -0.624710 0.317924 -0.743857 0.488099 0.318570 0.309805 -0.739731 0.487831 -0.623039 0.309469 -0.623006 0.309450 0.514251 1.00000 9.59376204e-03 1.94930461e-01 -1.58363960e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0244 0.4955 -0.4025 0.6388 19.8104 -1.4137 -28.1894 1.2494 0.1042 1.2240 23.0746 1.8505 -24.9252 1.2494 0.1042 1.2240 -1.7884 55.9257 6.6786 11.2489 -106.9947 -45.4111 -4.2042 4.4645 -26.2282 -0.2650 -345.5320 -181.1666 -101.2792 9.3049 7.7529 81.4334 -17.1199 15.3042 -14.7794 -131.0404 -190.3236 -87.7588 115.7864 -19.0711 -15.9454 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2092897 1.446E-9 7.322E-6 -3.9377981,-5.4046295,9.3424276,-6.4919042,-6.8716888,-12.8894558 C01 [X(H13O6)] 0.247536 0.0289426 0.0325164 0.000000539 -0.000005721 0.000008886 0.000003281 -0.000001486 -0.000005490 -0.000004369 -0.000006319 -0.000007360 0.000001219 -0.000001077 -0.000002483 -0.000000113 -0.000001191 0.000002472 -0.000000935 -0.000001390 0.000003387 -0.000016462 0.000009806 0.000009484 0.000005693 0.000001320 0.000001572 0.000012126 0.000015783 -0.000020575 -0.000006961 -0.000010724 0.000014724 0.000006968 -0.000006026 -0.000006230 -0.000005455 0.000000976 0.000013554 0.000013289 0.000010279 0.000011727 -0.000008767 0.000005581 -0.000008724 -0.000000652 -0.000000021 -0.000003012 0.000000697 -0.000001468 -0.000001618 -0.000000613 -0.000004791 -0.000001572 0.000002805 -0.000001224 -0.000000982 -0.000002290 -0.000002310 -0.000007761 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.6128,-.1811,-.0399;.0832,-.7835,.6061;.0859,.1027,-.8799;-.9806,-.6508,4.7699;-1.3203,.061,-2.5278;-1.3694,3.8184,-2.4156;3.0191,-1.0823,-.5217;3.308,-1.66,-1.2367;-.7255,-1.5911,1.5437;-1.0009,-1.2708,2.4333;3.8084,-.6732,-.1497;-.7727,-2.5519,1.544;-.6059,.5469,-2.1046;-.694,1.4964,-2.3511;-1.5094,-.7223,3.9682;-2.4151,-.5027,4.2116;-.8191,3.1351,-2.8127;-.3936,3.5315,-3.5805;1.5209,-.5362,-.2527; Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization basicity/ CONF89 gas EM64L-G16RevC.01 51 C1[X(H13O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.6128,-.1811,-.0399;.0832,-.7835,.6061;.0859,.1027,-.8799;-.9806,-.6508,4.7699;-1.3203,.061,-2.5278;-1.3694,3.8184,-2.4156;3.0191,-1.0823,-.5217;3.308,-1.66,-1.2367;-.7255,-1.5911,1.5437;-1.0009,-1.2708,2.4333;3.8084,-.6732,-.1497;-.7727,-2.5519,1.544;-.6059,.5469,-2.1046;-.694,1.4964,-2.3511;-1.5094,-.7223,3.9682;-2.4151,-.5027,4.2116;-.8191,3.1351,-2.8127;-.3936,3.5315,-3.5805;1.5209,-.5362,-.2527; Optimization basicity/ CONF89 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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-solo/basicity/gas/CONF89/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 7 9 9 10 13 14 15 17 2 3 19 9 13 15 13 17 8 11 19 10 12 15 14 17 16 18 1.0299 1.0314 0.998 1.4783 1.475 0.9631 0.9621 0.963 0.9635 0.9637 1.6171 0.9848 0.9619 1.7074 0.9849 1.7071 0.9632 0.9632 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 2 2 10 3 3 5 4 4 10 6 6 14 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 10 16 16 14 18 18 114.1553 113.1716 112.9003 107.18 127.1391 123.4447 123.2417 124.9387 108.112 124.1572 122.6857 108.0793 127.4938 106.7954 125.485 127.6985 106.8022 125.3313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 9 13 1 1 1 9 13 1 2 3 10 14 19 2 3 10 14 19 9 13 15 17 7 9 13 15 17 7 5 8 6 4 12 5 8 6 4 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.9406 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.315 179.9372 181.2586 179.8166 183.1277 182.7886 178.8192 179.0455 183.4734 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 19 19 2 2 19 19 2 2 12 12 3 3 5 5 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 13 13 13 13 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 92.3079 -106.3888 -40.4879 120.8153 -112.0262 91.309 116.1282 -40.5366 -27.2452 125.5392 104.3933 -102.8223 -76.5196 109.8728 83.2689 -90.3386 -72.485 112.8742 84.0707 -90.5701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00034 0.00038 0.00052 0.00058 0.00106 0.00109 0.00116 0.00171 0.00190 0.00551 0.01099 0.01236 0.01373 0.01488 0.01518 0.01708 0.01932 0.01982 0.02051 0.02080 0.02172 0.02324 0.02465 0.02502 0.02753 0.02918 0.03054 0.03188 0.03711 0.04445 0.07339 0.07899 0.09284 0.09345 0.10328 0.10356 0.10360 0.35352 0.36233 0.42740 0.46361 0.46425 0.53387 0.53515 0.53517 0.53829 0.54020 0.54024 0.54111 0.54155 Angle between quadratic step and forces= 75.19 degrees. 1 2 0.00075259 0.00000056 0.00000033 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.94620 1.94904 1.88604 2.79351 2.78744 1.81992 1.81802 1.81985 1.82071 1.82120 3.05591 1.86102 1.81779 3.22657 1.86117 3.22589 1.82011 1.82016 1.99239 1.97522 1.97048 1.87064 2.21900 2.15452 2.15097 2.18059 1.88691 2.16695 2.14127 1.88634 2.22519 1.86393 2.19013 2.22876 1.86405 2.18744 3.12310 3.11218 3.14050 3.16356 3.13839 3.19618 3.19026 3.12098 3.12493 3.20221 1.61108 -1.85683 -0.70665 2.10863 -1.95523 1.59364 2.02682 -0.70750 -0.47552 2.19107 1.82201 -1.79459 -1.33552 1.91764 1.45332 -1.57671 -1.26510 1.97003 1.46731 -1.58075 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 -0.00001 0.00006 -0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00016 0.00003 0.00000 -0.00031 0.00003 -0.00045 -0.00000 -0.00000 0.00013 0.00009 0.00010 -0.00008 0.00004 0.00033 0.00029 0.00018 -0.00018 -0.00032 0.00076 -0.00002 -0.00017 0.00003 0.00012 -0.00004 0.00006 0.00012 0.00007 0.00012 0.00013 0.00020 0.00004 0.00016 -0.00001 0.00003 0.00017 0.00029 -0.00160 -0.00034 -0.00210 -0.00085 0.00114 0.00031 0.00070 -0.00013 -0.00153 -0.00046 -0.00114 -0.00007 0.00006 0.00031 0.00078 0.00104 0.00035 -0.00172 0.00122 -0.00085 -0.00006 0.00005 -0.00001 0.00006 -0.00026 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00016 0.00003 0.00000 -0.00031 0.00003 -0.00045 -0.00000 -0.00000 0.00013 0.00009 0.00010 -0.00008 0.00004 0.00033 0.00029 0.00018 -0.00018 -0.00032 0.00076 -0.00002 -0.00017 0.00003 0.00012 -0.00004 0.00006 0.00012 0.00007 0.00012 0.00013 0.00020 0.00004 0.00016 -0.00001 0.00003 0.00017 0.00029 -0.00160 -0.00034 -0.00210 -0.00085 0.00114 0.00031 0.00070 -0.00013 -0.00153 -0.00046 -0.00114 -0.00007 0.00006 0.00031 0.00078 0.00104 0.00035 -0.00172 0.00122 -0.00085 1.94614 1.94909 1.88602 2.79356 2.78718 1.81992 1.81802 1.81985 1.82072 1.82121 3.05575 1.86105 1.81780 3.22627 1.86120 3.22544 1.82010 1.82016 1.99252 1.97531 1.97058 1.87056 2.21904 2.15484 2.15126 2.18077 1.88673 2.16663 2.14203 1.88632 2.22502 1.86396 2.19025 2.22871 1.86411 2.18757 3.12317 3.11230 3.14063 3.16376 3.13844 3.19634 3.19026 3.12101 3.12510 3.20251 1.60948 -1.85718 -0.70875 2.10778 -1.95409 1.59395 2.02752 -0.70763 -0.47705 2.19062 1.82086 -1.79466 -1.33546 1.91796 1.45410 -1.57567 -1.26475 1.96831 1.46853 -1.58159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.002487 0.000752 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.337015e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4651616498 19 19 19 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) -0.0108634482 0.000000 1.029884 0.000000 1.031389 1.730249 0.000000 5.088567 4.299551 5.798717 0.000000 3.159943 3.536250 2.166757 7.340201 0.000000 5.056556 5.693715 4.275765 8.470828 3.759342 0.000000 2.614304 3.159183 3.183741 6.647181 4.915483 6.845589 0.000000 3.299015 3.816181 3.690042 7.449145 5.103941 7.299305 0.963480 0.000000 2.507347 1.478260 3.066123 3.370129 4.434006 6.734434 4.306592 4.899442 0.000000 3.147672 2.179715 3.747614 2.417553 5.146665 7.038911 4.992767 5.673339 0.984807 0.000000 3.235112 3.802620 3.871957 6.865647 5.700697 7.219238 0.963740 1.551008 4.926070 5.491610 0.000000 3.169983 2.176998 3.695860 3.750177 4.868979 7.524253 4.561184 5.017968 0.961935 1.576122 5.232998 0.000000 2.505626 3.097268 1.475049 6.988072 0.962052 3.373755 4.277892 4.576268 4.230265 4.904289 4.979568 4.789825 0.000000 3.140570 3.814075 2.171368 7.443134 1.575957 2.419103 4.876800 5.217315 4.970155 5.535436 5.461178 5.618365 0.984888 0.000000 4.567414 3.720694 5.170048 0.963060 6.545788 7.835143 6.387184 7.153840 2.692122 1.707430 6.725924 3.125176 6.269420 6.746866 0.000000 5.229384 4.395420 5.704780 1.546356 6.850989 7.980237 7.229815 7.986030 3.340219 2.398385 7.601377 3.743351 6.653483 7.072960 0.963159 0.000000 4.553647 5.278063 3.708065 8.476656 3.127617 0.963023 6.145448 6.519898 6.428311 6.853047 6.558036 7.164085 2.691742 1.707068 7.831711 8.069733 0.000000 5.228024 6.031153 4.390863 9.357588 3.743132 1.546415 6.503081 6.793146 7.253155 7.719828 6.863425 7.963144 3.336358 2.396565 8.736249 9.004291 0.963186 0.000000 0.998048 1.692829 1.691443 5.612221 3.688586 5.656360 1.617117 2.329105 3.063696 3.756796 2.293843 3.542846 3.020955 3.666141 5.199351 5.951716 5.050509 5.593404 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0013,.6382,-.1351;-.9041,.3535,.2647;.818,.1923,.3097;-4.5492,-1.3423,-1.2597;2.0918,-.7224,1.8049;3.8296,-2.5555,-.9793;.207,3.2273,-.4334;.5714,3.872,.183;-2.1892,-.1259,.8161;-2.8296,-.6675,.2999;.1602,3.6535,-1.2965;-2.6645,.2862,1.5438;2.031,-.4059,.8985;2.7011,-.8875,.361;-3.9398,-1.6288,-.5712;-4.1296,-2.5575,-.4003;3.8917,-1.6894,-.563;4.7918,-1.3767,-.7036;.0984,1.6277,-.2222; 1.3943554 0.6422571 0.4799990 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289663373 -459.209289663 1 4.577445743845e+02 -1.607878771314e+03 4.254706090648e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5810 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805398. 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= 22155 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.15D+01 1.35D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 7.46D-01 1.71D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 5.58D-03 9.28D-03. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.87D-05 5.02D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.07D-08 2.26D-05. 25 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 1.32D-11 4.34D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 8.73D-15 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 313 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 52.862 0.504 49.588 -0.010 0.244 43.590 55.743 0.931 55.582 0.386 0.486 52.631 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1896.400S Tue Jul 18 19:28:56 2023 -19.31395 -19.29331 -19.27233 -19.27224 -19.27126 -19.27125 -1.21927 -1.18071 -1.16735 -1.16511 -1.15444 -1.15173 -0.73239 -0.73050 -0.70302 -0.68875 -0.68832 -0.68225 -0.68214 -0.59301 -0.56259 -0.56043 -0.53696 -0.52027 -0.51405 -0.48520 -0.46991 -0.46941 -0.46377 -0.46367 -0.12463 -0.10485 -0.10432 -0.07711 -0.06459 -0.03171 -0.02245 -0.01806 -0.01599 -0.01327 -0.00756 -0.00205 0.02362 0.02580 0.02978 0.03741 0.04286 0.05505 0.05797 0.06410 0.07947 0.09117 0.09538 0.10383 0.10851 0.11245 0.12766 0.13851 0.14983 0.15479 0.16067 0.17183 0.17659 0.18963 0.19739 0.20563 0.24505 0.35049 0.36023 0.36285 0.36840 0.37224 0.37975 0.38163 0.38406 0.44226 0.44431 0.46410 0.48916 0.51848 0.75383 0.78091 0.78328 0.78827 0.79351 0.82179 0.83718 0.83966 0.85280 0.86512 0.86564 0.86851 0.88507 0.89380 0.91444 0.92631 0.94696 0.95294 1.09577 1.09957 1.10436 1.12016 1.12029 1.14273 1.15358 1.15401 1.19631 1.21930 1.22518 1.24813 1.26064 1.26598 1.31629 1.32404 1.34782 1.36092 1.38154 1.39809 1.40743 1.45998 1.47606 1.49038 1.53183 1.56001 1.57458 1.59509 1.60151 1.79725 1.80458 1.82935 1.84345 1.84478 1.89364 1.89789 1.90277 1.93514 1.94769 1.96701 2.14695 2.15650 2.21136 2.21890 2.22736 2.23851 2.25960 2.26285 2.33025 2.33611 2.42187 2.42385 2.42522 2.55283 2.58161 2.58888 2.62096 2.62299 2.93173 2.93286 2.93320 2.97706 2.98381 2.99806 2.99985 3.00007 3.01324 3.01452 3.12134 3.13081 3.15428 3.16667 3.17601 3.18679 3.19862 3.53015 3.55045 3.55226 3.56953 3.57980 3.60170 3.70031 3.71689 3.71854 3.72588 3.73742 3.74457 3.75940 4.78014 4.79427 4.79521 4.80749 4.82284 4.86738 5.17343 5.17589 5.21538 5.21993 5.26915 5.46478 5.48097 5.48232 5.53813 5.54253 5.66658 5.74452 49.68518 49.71340 49.71701 49.74258 49.76962 49.78384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714702 0.542585 0.538351 0.311941 0.308850 0.311918 -0.624710 0.317924 -0.743857 0.488099 0.318570 0.309805 -0.739731 0.487831 -0.623039 0.309469 -0.623006 0.309451 0.514251 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.880485 0.011784 0.054047 0.056950 -0.001629 -0.001638 1.00000 9.59369472e-03 1.94930450e-01 -1.58364178e-01 5.28616102e+01 5.03967648e-01 4.95879615e+01 -9.55558945e-03 2.43870893e-01 4.35899095e+01 -1.1531 0.0004 0.0007 0.0009 1.2238 1.5758 14.7177 18.3202 34.3131 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7171 18.3171 34.3131 49.0036 62.4033 67.3100 73.5742 92.8564 96.7770 107.8209 180.8445 185.4389 201.8402 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AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.6128,-.1811,-.0399;.0832,-.7835,.6061;.0859,.1027,-.8799;-.9806,-.6508,4.7699;-1.3203,.061,-2.5278;-1.3694,3.8184,-2.4156;3.0191,-1.0823,-.5217;3.308,-1.66,-1.2367;-.7255,-1.5911,1.5437;-1.0009,-1.2708,2.4333;3.8084,-.6732,-.1497;-.7727,-2.5519,1.544;-.6059,.5469,-2.1046;-.694,1.4964,-2.3511;-1.5094,-.7223,3.9682;-2.4151,-.5027,4.2116;-.8191,3.1351,-2.8127;-.3936,3.5315,-3.5805;1.5209,-.5362,-.2527; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.6128,-.1811,-.0399;.0832,-.7835,.6061;.0859,.1027,-.8799;-.9806,-.6508,4.7699;-1.3203,.061,-2.5278;-1.3694,3.8184,-2.4156;3.0191,-1.0823,-.5217;3.308,-1.66,-1.2367;-.7255,-1.5911,1.5437;-1.0009,-1.2708,2.4333;3.8084,-.6732,-.1497;-.7727,-2.5519,1.544;-.6059,.5469,-2.1046;-.694,1.4964,-2.3511;-1.5094,-.7223,3.9682;-2.4151,-.5027,4.2116;-.8191,3.1351,-2.8127;-.3936,3.5315,-3.5805;1.5209,-.5362,-.2527; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF89 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 216 A 210 A 210 320 216 30 30 265.4651616498 19 19 19 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) -0.0108634482 0.000000 1.029884 0.000000 1.031389 1.730249 0.000000 5.088567 4.299551 5.798717 0.000000 3.159943 3.536250 2.166757 7.340201 0.000000 5.056556 5.693715 4.275765 8.470828 3.759342 0.000000 2.614304 3.159183 3.183741 6.647181 4.915483 6.845589 0.000000 3.299015 3.816181 3.690042 7.449145 5.103941 7.299305 0.963480 0.000000 2.507347 1.478260 3.066123 3.370129 4.434006 6.734434 4.306592 4.899442 0.000000 3.147672 2.179715 3.747614 2.417553 5.146665 7.038911 4.992767 5.673339 0.984807 0.000000 3.235112 3.802620 3.871957 6.865647 5.700697 7.219238 0.963740 1.551008 4.926070 5.491610 0.000000 3.169983 2.176998 3.695860 3.750177 4.868979 7.524253 4.561184 5.017968 0.961935 1.576122 5.232998 0.000000 2.505626 3.097268 1.475049 6.988072 0.962052 3.373755 4.277892 4.576268 4.230265 4.904289 4.979568 4.789825 0.000000 3.140570 3.814075 2.171368 7.443134 1.575957 2.419103 4.876800 5.217315 4.970155 5.535436 5.461178 5.618365 0.984888 0.000000 4.567414 3.720694 5.170048 0.963060 6.545788 7.835143 6.387184 7.153840 2.692122 1.707430 6.725924 3.125176 6.269420 6.746866 0.000000 5.229384 4.395420 5.704780 1.546356 6.850989 7.980237 7.229815 7.986030 3.340219 2.398385 7.601377 3.743351 6.653483 7.072960 0.963159 0.000000 4.553647 5.278063 3.708065 8.476656 3.127617 0.963023 6.145448 6.519898 6.428311 6.853047 6.558036 7.164085 2.691742 1.707068 7.831711 8.069733 0.000000 5.228024 6.031153 4.390863 9.357588 3.743132 1.546415 6.503081 6.793146 7.253155 7.719828 6.863425 7.963144 3.336358 2.396565 8.736249 9.004291 0.963186 0.000000 0.998048 1.692829 1.691443 5.612221 3.688586 5.656360 1.617117 2.329105 3.063696 3.756796 2.293843 3.542846 3.020955 3.666141 5.199351 5.951716 5.050509 5.593404 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0013,.6382,-.1351;-.9041,.3535,.2647;.818,.1923,.3097;-4.5492,-1.3423,-1.2597;2.0918,-.7224,1.8049;3.8296,-2.5555,-.9793;.207,3.2273,-.4334;.5714,3.872,.183;-2.1892,-.1259,.8161;-2.8296,-.6675,.2999;.1602,3.6535,-1.2965;-2.6645,.2862,1.5438;2.031,-.4059,.8985;2.7011,-.8875,.361;-3.9398,-1.6288,-.5712;-4.1296,-2.5575,-.4003;3.8917,-1.6894,-.563;4.7918,-1.3767,-.7036;.0984,1.6277,-.2222; 1.3943554 0.6422571 0.4799990 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289663366 -459.209289663 1 4.577445727737e+02 -1.607878770732e+03 4.254706100936e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT38.300S Tue Jul 18 19:29:02 2023 -19.31395 -19.29331 -19.27233 -19.27224 -19.27126 -19.27125 -1.21927 -1.18071 -1.16735 -1.16511 -1.15444 -1.15173 -0.73239 -0.73050 -0.70302 -0.68875 -0.68832 -0.68225 -0.68214 -0.59301 -0.56259 -0.56043 -0.53696 -0.52027 -0.51405 -0.48520 -0.46991 -0.46941 -0.46377 -0.46367 -0.12463 -0.10485 -0.10432 -0.07711 -0.06459 -0.03171 -0.02245 -0.01806 -0.01599 -0.01327 -0.00756 -0.00205 0.02362 0.02580 0.02978 0.03741 0.04286 0.05505 0.05797 0.06410 0.07947 0.09117 0.09538 0.10383 0.10851 0.11245 0.12766 0.13851 0.14983 0.15479 0.16067 0.17183 0.17659 0.18963 0.19739 0.20563 0.24505 0.35049 0.36023 0.36285 0.36840 0.37224 0.37975 0.38163 0.38406 0.44226 0.44431 0.46410 0.48916 0.51848 0.75383 0.78091 0.78328 0.78827 0.79351 0.82179 0.83718 0.83966 0.85280 0.86512 0.86564 0.86851 0.88507 0.89380 0.91444 0.92631 0.94696 0.95294 1.09577 1.09957 1.10436 1.12016 1.12029 1.14273 1.15358 1.15401 1.19631 1.21930 1.22518 1.24813 1.26064 1.26598 1.31629 1.32404 1.34782 1.36092 1.38154 1.39809 1.40743 1.45998 1.47606 1.49038 1.53183 1.56001 1.57458 1.59509 1.60151 1.79725 1.80458 1.82935 1.84345 1.84478 1.89364 1.89789 1.90277 1.93514 1.94769 1.96701 2.14695 2.15650 2.21136 2.21890 2.22736 2.23851 2.25960 2.26285 2.33025 2.33611 2.42187 2.42385 2.42522 2.55283 2.58161 2.58888 2.62096 2.62299 2.93173 2.93286 2.93320 2.97706 2.98381 2.99806 2.99985 3.00007 3.01324 3.01452 3.12134 3.13081 3.15428 3.16667 3.17601 3.18679 3.19862 3.53015 3.55045 3.55226 3.56953 3.57980 3.60170 3.70031 3.71689 3.71854 3.72588 3.73742 3.74457 3.75940 4.78014 4.79427 4.79521 4.80749 4.82284 4.86738 5.17343 5.17589 5.21538 5.21993 5.26915 5.46478 5.48097 5.48232 5.53813 5.54253 5.66658 5.74452 49.68518 49.71340 49.71701 49.74258 49.76962 49.78384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714702 0.542585 0.538351 0.311941 0.308850 0.311918 -0.624710 0.317924 -0.743857 0.488099 0.318570 0.309805 -0.739732 0.487831 -0.623039 0.309469 -0.623006 0.309450 0.514251 1.00000 0.0244 0.4955 -0.4025 0.6388 19.8104 -1.4137 -28.1894 1.2494 0.1042 1.2240 23.0746 1.8505 -24.9252 1.2494 0.1042 1.2240 -1.7884 55.9257 6.6786 11.2489 -106.9947 -45.4111 -4.2042 4.4645 -26.2282 -0.2650 -345.5322 -181.1666 -101.2792 9.3049 7.7529 81.4334 -17.1199 15.3042 -14.7794 -131.0405 -190.3236 -87.7588 115.7863 -19.0711 -15.9454 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF89 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092897 RMSD=1.443e-09 Dipole=0.2475361,0.0289425,0.0325164 Quadrupole=-3.9377974,-5.4046299,9.3424273,-6.4919042,-6.8716881,-12.8894556 PG=C01 [X(H13O6)] 0 0.6127745772 -0.1811314918 -0.0399006357 0 0.0832460239 -0.7835271252 0.6061492488 0 0.0858894841 0.1027279634 -0.8798878688 0 -0.9806391584 -0.6507629592 4.7698808263 0 -1.3203115589 0.0610424901 -2.527825039 0 -1.3693635393 3.818387197 -2.4155564736 0 3.0190668169 -1.0823452855 -0.5217262249 0 3.3080032568 -1.6599658304 -1.2366841994 0 -0.7255347032 -1.5911065512 1.5436681199 0 -1.0009110583 -1.2707585265 2.4332689409 0 3.8083588881 -0.6732054366 -0.1496825613 0 -0.7727208581 -2.5518838964 1.5439950969 0 -0.6059130665 0.5468938861 -2.1045898507 0 -0.694010519 1.4963626506 -2.3510700879 0 -1.5094355015 -0.7223063211 3.9681692486 0 -2.4150736531 -0.5026720404 4.2115940499 0 -0.8191002207 3.1350689503 -2.8126705587 0 -0.3936155309 3.5315197047 -3.5804700007 0 1.5209275168 -0.5362161013 -0.2526745328 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.6128,-.1811,-.0399;.0832,-.7835,.6061;.0859,.1027,-.8799;-.9806,-.6508,4.7699;-1.3203,.061,-2.5278;-1.3694,3.8184,-2.4156;3.0191,-1.0823,-.5217;3.308,-1.66,-1.2367;-.7255,-1.5911,1.5437;-1.0009,-1.2708,2.4333;3.8084,-.6732,-.1497;-.7727,-2.5519,1.544;-.6059,.5469,-2.1046;-.694,1.4964,-2.3511;-1.5094,-.7223,3.9682;-2.4151,-.5027,4.2116;-.8191,3.1351,-2.8127;-.3936,3.5315,-3.5805;1.5209,-.5362,-.2527; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF89 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 216 A 210 A 210 320 216 30 30 265.4651616498 19 19 19 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) -0.0108634482 0.000000 1.029884 0.000000 1.031389 1.730249 0.000000 5.088567 4.299551 5.798717 0.000000 3.159943 3.536250 2.166757 7.340201 0.000000 5.056556 5.693715 4.275765 8.470828 3.759342 0.000000 2.614304 3.159183 3.183741 6.647181 4.915483 6.845589 0.000000 3.299015 3.816181 3.690042 7.449145 5.103941 7.299305 0.963480 0.000000 2.507347 1.478260 3.066123 3.370129 4.434006 6.734434 4.306592 4.899442 0.000000 3.147672 2.179715 3.747614 2.417553 5.146665 7.038911 4.992767 5.673339 0.984807 0.000000 3.235112 3.802620 3.871957 6.865647 5.700697 7.219238 0.963740 1.551008 4.926070 5.491610 0.000000 3.169983 2.176998 3.695860 3.750177 4.868979 7.524253 4.561184 5.017968 0.961935 1.576122 5.232998 0.000000 2.505626 3.097268 1.475049 6.988072 0.962052 3.373755 4.277892 4.576268 4.230265 4.904289 4.979568 4.789825 0.000000 3.140570 3.814075 2.171368 7.443134 1.575957 2.419103 4.876800 5.217315 4.970155 5.535436 5.461178 5.618365 0.984888 0.000000 4.567414 3.720694 5.170048 0.963060 6.545788 7.835143 6.387184 7.153840 2.692122 1.707430 6.725924 3.125176 6.269420 6.746866 0.000000 5.229384 4.395420 5.704780 1.546356 6.850989 7.980237 7.229815 7.986030 3.340219 2.398385 7.601377 3.743351 6.653483 7.072960 0.963159 0.000000 4.553647 5.278063 3.708065 8.476656 3.127617 0.963023 6.145448 6.519898 6.428311 6.853047 6.558036 7.164085 2.691742 1.707068 7.831711 8.069733 0.000000 5.228024 6.031153 4.390863 9.357588 3.743132 1.546415 6.503081 6.793146 7.253155 7.719828 6.863425 7.963144 3.336358 2.396565 8.736249 9.004291 0.963186 0.000000 0.998048 1.692829 1.691443 5.612221 3.688586 5.656360 1.617117 2.329105 3.063696 3.756796 2.293843 3.542846 3.020955 3.666141 5.199351 5.951716 5.050509 5.593404 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0013,.6382,-.1351;-.9041,.3535,.2647;.818,.1923,.3097;-4.5492,-1.3423,-1.2597;2.0918,-.7224,1.8049;3.8296,-2.5555,-.9793;.207,3.2273,-.4334;.5714,3.872,.183;-2.1892,-.1259,.8161;-2.8296,-.6675,.2999;.1602,3.6535,-1.2965;-2.6645,.2862,1.5438;2.031,-.4059,.8985;2.7011,-.8875,.361;-3.9398,-1.6288,-.5712;-4.1296,-2.5575,-.4003;3.8917,-1.6894,-.563;4.7918,-1.3767,-.7036;.0984,1.6277,-.2222; 1.3943554 0.6422571 0.4799990 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289663366 -459.209289663 1 4.577445727737e+02 -1.607878770732e+03 4.254706100936e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT223.400S Tue Jul 18 19:29:33 2023 -19.31395 -19.29331 -19.27233 -19.27224 -19.27126 -19.27125 -1.21927 -1.18071 -1.16735 -1.16511 -1.15444 -1.15173 -0.73239 -0.73050 -0.70302 -0.68875 -0.68832 -0.68225 -0.68214 -0.59301 -0.56259 -0.56043 -0.53696 -0.52027 -0.51405 -0.48520 -0.46991 -0.46941 -0.46377 -0.46367 -0.12463 -0.10485 -0.10432 -0.07711 -0.06459 -0.03171 -0.02245 -0.01806 -0.01599 -0.01327 -0.00756 -0.00205 0.02362 0.02580 0.02978 0.03741 0.04286 0.05505 0.05797 0.06410 0.07947 0.09117 0.09538 0.10383 0.10851 0.11245 0.12766 0.13851 0.14983 0.15479 0.16067 0.17183 0.17659 0.18963 0.19739 0.20563 0.24505 0.35049 0.36023 0.36285 0.36840 0.37224 0.37975 0.38163 0.38406 0.44226 0.44431 0.46410 0.48916 0.51848 0.75383 0.78091 0.78328 0.78827 0.79351 0.82179 0.83718 0.83966 0.85280 0.86512 0.86564 0.86851 0.88507 0.89380 0.91444 0.92631 0.94696 0.95294 1.09577 1.09957 1.10436 1.12016 1.12029 1.14273 1.15358 1.15401 1.19631 1.21930 1.22518 1.24813 1.26064 1.26598 1.31629 1.32404 1.34782 1.36092 1.38154 1.39809 1.40743 1.45998 1.47606 1.49038 1.53183 1.56001 1.57458 1.59509 1.60151 1.79725 1.80458 1.82935 1.84345 1.84478 1.89364 1.89789 1.90277 1.93514 1.94769 1.96701 2.14695 2.15650 2.21136 2.21890 2.22736 2.23851 2.25960 2.26285 2.33025 2.33611 2.42187 2.42385 2.42522 2.55283 2.58161 2.58888 2.62096 2.62299 2.93173 2.93286 2.93320 2.97706 2.98381 2.99806 2.99985 3.00007 3.01324 3.01452 3.12134 3.13081 3.15428 3.16667 3.17601 3.18679 3.19862 3.53015 3.55045 3.55226 3.56953 3.57980 3.60170 3.70031 3.71689 3.71854 3.72588 3.73742 3.74457 3.75940 4.78014 4.79427 4.79521 4.80749 4.82284 4.86738 5.17343 5.17589 5.21538 5.21993 5.26915 5.46478 5.48097 5.48232 5.53813 5.54253 5.66658 5.74452 49.68518 49.71340 49.71701 49.74258 49.76962 49.78384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714702 0.542585 0.538351 0.311941 0.308850 0.311918 -0.624710 0.317924 -0.743857 0.488099 0.318570 0.309805 -0.739732 0.487831 -0.623039 0.309469 -0.623006 0.309450 0.514251 1.00000 0.0244 0.4955 -0.4025 0.6388 19.8104 -1.4137 -28.1894 1.2494 0.1042 1.2240 23.0746 1.8505 -24.9252 1.2494 0.1042 1.2240 -1.7884 55.9257 6.6786 11.2489 -106.9947 -45.4111 -4.2042 4.4645 -26.2282 -0.2650 -345.5322 -181.1666 -101.2792 9.3049 7.7529 81.4334 -17.1199 15.3042 -14.7794 -131.0405 -190.3236 -87.7588 115.7863 -19.0711 -15.9454 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF89 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092897 RMSD=1.443e-09 Dipole=0.2475361,0.0289425,0.0325164 Quadrupole=-3.9377974,-5.4046299,9.3424273,-6.4919042,-6.8716881,-12.8894556 PG=C01 [X(H13O6)] 0 0.6127745772 -0.1811314918 -0.0399006357 0 0.0832460239 -0.7835271252 0.6061492488 0 0.0858894841 0.1027279634 -0.8798878688 0 -0.9806391584 -0.6507629592 4.7698808263 0 -1.3203115589 0.0610424901 -2.527825039 0 -1.3693635393 3.818387197 -2.4155564736 0 3.0190668169 -1.0823452855 -0.5217262249 0 3.3080032568 -1.6599658304 -1.2366841994 0 -0.7255347032 -1.5911065512 1.5436681199 0 -1.0009110583 -1.2707585265 2.4332689409 0 3.8083588881 -0.6732054366 -0.1496825613 0 -0.7727208581 -2.5518838964 1.5439950969 0 -0.6059130665 0.5468938861 -2.1045898507 0 -0.694010519 1.4963626506 -2.3510700879 0 -1.5094355015 -0.7223063211 3.9681692486 0 -2.4150736531 -0.5026720404 4.2115940499 0 -0.8191002207 3.1350689503 -2.8126705587 0 -0.3936155309 3.5315197047 -3.5804700007 0 1.5209275168 -0.5362161013 -0.2526745328 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.6128,-.1811,-.0399;.0832,-.7835,.6061;.0859,.1027,-.8799;-.9806,-.6508,4.7699;-1.3203,.061,-2.5278;-1.3694,3.8184,-2.4156;3.0191,-1.0823,-.5217;3.308,-1.66,-1.2367;-.7255,-1.5911,1.5437;-1.0009,-1.2708,2.4333;3.8084,-.6732,-.1497;-.7727,-2.5519,1.544;-.6059,.5469,-2.1046;-.694,1.4964,-2.3511;-1.5094,-.7223,3.9682;-2.4151,-.5027,4.2116;-.8191,3.1351,-2.8127;-.3936,3.5315,-3.5805;1.5209,-.5362,-.2527; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF89 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 387 A 351 A 351 491 387 30 30 265.4651616498 19 19 19 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) -0.0108634482 0.000000 1.029884 0.000000 1.031389 1.730249 0.000000 5.088567 4.299551 5.798717 0.000000 3.159943 3.536250 2.166757 7.340201 0.000000 5.056556 5.693715 4.275765 8.470828 3.759342 0.000000 2.614304 3.159183 3.183741 6.647181 4.915483 6.845589 0.000000 3.299015 3.816181 3.690042 7.449145 5.103941 7.299305 0.963480 0.000000 2.507347 1.478260 3.066123 3.370129 4.434006 6.734434 4.306592 4.899442 0.000000 3.147672 2.179715 3.747614 2.417553 5.146665 7.038911 4.992767 5.673339 0.984807 0.000000 3.235112 3.802620 3.871957 6.865647 5.700697 7.219238 0.963740 1.551008 4.926070 5.491610 0.000000 3.169983 2.176998 3.695860 3.750177 4.868979 7.524253 4.561184 5.017968 0.961935 1.576122 5.232998 0.000000 2.505626 3.097268 1.475049 6.988072 0.962052 3.373755 4.277892 4.576268 4.230265 4.904289 4.979568 4.789825 0.000000 3.140570 3.814075 2.171368 7.443134 1.575957 2.419103 4.876800 5.217315 4.970155 5.535436 5.461178 5.618365 0.984888 0.000000 4.567414 3.720694 5.170048 0.963060 6.545788 7.835143 6.387184 7.153840 2.692122 1.707430 6.725924 3.125176 6.269420 6.746866 0.000000 5.229384 4.395420 5.704780 1.546356 6.850989 7.980237 7.229815 7.986030 3.340219 2.398385 7.601377 3.743351 6.653483 7.072960 0.963159 0.000000 4.553647 5.278063 3.708065 8.476656 3.127617 0.963023 6.145448 6.519898 6.428311 6.853047 6.558036 7.164085 2.691742 1.707068 7.831711 8.069733 0.000000 5.228024 6.031153 4.390863 9.357588 3.743132 1.546415 6.503081 6.793146 7.253155 7.719828 6.863425 7.963144 3.336358 2.396565 8.736249 9.004291 0.963186 0.000000 0.998048 1.692829 1.691443 5.612221 3.688586 5.656360 1.617117 2.329105 3.063696 3.756796 2.293843 3.542846 3.020955 3.666141 5.199351 5.951716 5.050509 5.593404 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0013,.6382,-.1351;-.9041,.3535,.2647;.818,.1923,.3097;-4.5492,-1.3423,-1.2597;2.0918,-.7224,1.8049;3.8296,-2.5555,-.9793;.207,3.2273,-.4334;.5714,3.872,.183;-2.1892,-.1259,.8161;-2.8296,-.6675,.2999;.1602,3.6535,-1.2965;-2.6645,.2862,1.5438;2.031,-.4059,.8985;2.7011,-.8875,.361;-3.9398,-1.6288,-.5712;-4.1296,-2.5575,-.4003;3.8917,-1.6894,-.563;4.7918,-1.3767,-.7036;.0984,1.6277,-.2222; 1.3943554 0.6422571 0.4799990 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= 351 RedAO= T EigKep= 4.68D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 376 376 376 376 376 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.214949683283 -459.227383712823 -0.012434029540 -459.227428788549 -0.000045075726 -459.227460274791 -0.000031486243 -459.227468410668 -0.000008135877 -459.227468505710 -0.000000095042 -459.227468535026 -0.000000029317 -459.227468535497 -0.000000000471 -459.227468535501 -0.000000000004 -459.227468536 9 4.577001599301e+02 -1.607851792025e+03 4.254698653577e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415271020 LenY= 1415120810 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. PT574.900S Tue Jul 18 19:30:46 2023 -19.31503 -19.29343 -19.27221 -19.27214 -19.27213 -19.27205 -1.21977 -1.18000 -1.16698 -1.16447 -1.15380 -1.15129 -0.73264 -0.73079 -0.70213 -0.68868 -0.68827 -0.68098 -0.68090 -0.59360 -0.56300 -0.56078 -0.53792 -0.52079 -0.51575 -0.48647 -0.47179 -0.47118 -0.46473 -0.46465 -0.12614 -0.10562 -0.10524 -0.07796 -0.06574 -0.03375 -0.02405 -0.01990 -0.01766 -0.01372 -0.00858 -0.00290 0.02225 0.02463 0.02918 0.03625 0.04057 0.05229 0.05540 0.06223 0.07823 0.08984 0.09248 0.09973 0.10633 0.10846 0.12292 0.13318 0.14533 0.14633 0.15588 0.16580 0.17235 0.18389 0.19109 0.20032 0.23925 0.33611 0.34367 0.34852 0.35019 0.35410 0.36392 0.36661 0.36715 0.41564 0.42077 0.43401 0.45654 0.46188 0.47528 0.49189 0.49460 0.49841 0.50032 0.51189 0.53697 0.53746 0.57426 0.58381 0.60266 0.60961 0.61560 0.62083 0.63505 0.64749 0.65490 0.66179 0.67478 0.68114 0.72120 0.73251 0.74469 0.77050 0.77989 0.80420 0.80696 0.81431 0.82690 0.83403 0.84448 0.86365 0.86686 0.87315 0.88044 0.88425 0.89948 0.90611 0.90979 0.96011 0.96667 0.97378 0.98445 0.98788 0.99788 1.01019 1.01453 1.02522 1.03397 1.03779 1.05060 1.05544 1.06410 1.06774 1.07376 1.09623 1.12766 1.14231 1.15843 1.18317 1.20596 1.22485 1.22772 1.24654 1.25832 1.27745 1.31112 1.33210 1.34346 1.35096 1.36002 1.38372 1.39604 1.41205 1.41572 1.45560 1.47157 1.49006 1.50877 1.51723 1.54820 1.58122 1.60604 1.61478 1.62405 1.76239 1.78126 1.80606 2.06633 2.08302 2.08947 2.13478 2.15770 2.55065 2.55184 2.55393 2.59582 2.59784 2.60945 2.63385 2.64386 2.66523 2.73145 2.75493 2.78373 2.86023 2.90244 2.91160 2.91326 2.96499 2.97801 3.03040 3.03998 3.07794 3.09432 3.10635 3.11116 3.11290 3.13097 3.14505 3.14951 3.16414 3.17874 3.19071 3.20449 3.20733 3.21077 3.23537 3.25188 3.27403 3.28062 3.36054 3.36349 3.37957 3.43845 3.44739 3.53788 3.55262 3.55588 3.65301 3.65723 3.70445 3.78914 3.81181 3.81244 3.82375 3.83659 3.85767 3.87340 3.87508 3.88174 3.90343 3.94842 4.01999 4.03216 4.07630 4.08120 4.09939 4.14828 4.15948 4.23586 4.25038 4.42654 4.44244 4.44439 4.49047 4.52378 4.56888 4.62744 4.64961 4.64988 4.76648 4.77435 4.77890 4.79336 4.84770 4.84887 4.86575 4.89736 4.91300 4.96726 4.97741 4.98257 5.00960 5.05695 5.06162 5.07442 5.08931 5.09371 5.09548 5.09684 5.11616 5.15552 5.16784 5.19803 5.22361 5.26924 5.30256 5.31244 5.31801 5.32418 5.33006 5.33152 5.36578 5.37657 5.39423 5.42566 5.43828 5.44247 5.44542 5.44556 5.46197 5.55329 5.55457 5.61655 5.63020 5.64045 5.64204 5.66861 5.68097 5.71378 5.74698 6.54582 6.60408 6.77260 6.80271 6.82387 6.85675 6.87891 6.88033 6.88062 6.88133 6.89773 6.94212 6.96434 14.17729 14.18823 14.18888 14.19297 14.20068 14.20794 14.21093 14.21352 14.22016 14.22555 14.25308 14.25912 14.30693 14.33824 14.34369 14.36028 14.37320 14.41803 14.51547 14.53367 14.53497 14.54896 14.55256 14.68604 14.74497 14.92577 14.92877 14.93170 14.95511 14.95542 49.78810 49.83556 49.83754 49.84908 49.89677 49.92950 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.747099 0.567554 0.569181 0.253607 0.239832 0.253400 -0.496467 0.254643 -0.654776 0.452997 0.255010 0.239193 -0.656046 0.454313 -0.497555 0.251819 -0.497539 0.251875 0.506060 1.00000 0.0288 0.5278 -0.3952 0.6600 18.7055 -2.0515 -28.1841 1.2426 0.1310 1.1553 22.5489 1.7918 -24.3407 1.2426 0.1310 1.1553 -1.2206 54.6452 6.7306 10.6591 -103.6076 -43.8803 -4.2344 4.6175 -25.3740 -0.0756 -377.9182 -192.8269 -101.3599 9.5153 8.1047 79.2248 -16.2419 15.2943 -15.0190 -138.7997 -192.3469 -88.4458 111.8085 -18.7627 -15.8190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF89 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2274685 RMSD=3.350e-09 Dipole=0.2572852,0.0217033,0.0274752 Quadrupole=-3.8278382,-5.321627,9.1494651,-6.3229915,-6.7047347,-12.5889644 PG=C01 [X(H13O6)] 0 0.6127745772 -0.1811314918 -0.0399006357 0 0.0832460239 -0.7835271252 0.6061492488 0 0.0858894841 0.1027279634 -0.8798878688 0 -0.9806391584 -0.6507629592 4.7698808263 0 -1.3203115589 0.0610424901 -2.527825039 0 -1.3693635393 3.818387197 -2.4155564736 0 3.0190668169 -1.0823452855 -0.5217262249 0 3.3080032568 -1.6599658304 -1.2366841994 0 -0.7255347032 -1.5911065512 1.5436681199 0 -1.0009110583 -1.2707585265 2.4332689409 0 3.8083588881 -0.6732054366 -0.1496825613 0 -0.7727208581 -2.5518838964 1.5439950969 0 -0.6059130665 0.5468938861 -2.1045898507 0 -0.694010519 1.4963626506 -2.3510700879 0 -1.5094355015 -0.7223063211 3.9681692486 0 -2.4150736531 -0.5026720404 4.2115940499 0 -0.8191002207 3.1350689503 -2.8126705587 0 -0.3936155309 3.5315197047 -3.5804700007 0 1.5209275168 -0.5362161013 -0.2526745328