Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF83 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.9462,1.0362,1.0608;-2.2065,.5787,1.507;-2.7116,1.9672,1.1228;3.3913,.7364,.0724;-.3729,-1.7873,-.2008;-.7321,-2.6795,-.2178;-1.5424,.5188,-1.3749;-2.1593,.7164,-.6466;.563,-1.8583,-.5185;-1.1788,-.3486,-1.1241;2.8205,.7274,-.702;1.9773,1.1356,-.3951;2.1403,-1.8487,-1.0832;2.055,-1.943,-2.0371;2.4183,-.9101,-.9506;-.6488,-.211,1.9967;-.5398,-.6834,2.8273;-.5295,-.8784,1.2864;.4797,1.7951,.1396;.2933,1.2838,.9401;-.1795,1.4494,-.4946; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071476/Gau-34678.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071476/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF8 #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 7H2O-solo/ CONF83 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 (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 2 4 5 5 5 5 7 7 7 9 11 11 12 13 13 16 16 19 19 2 3 8 16 11 6 9 10 18 8 10 21 13 12 15 19 14 15 17 18 20 21 0.9775 0.9621 1.9071 1.8138 0.9621 0.962 0.991 1.89 1.7499 0.9747 0.9734 1.8705 1.6753 0.9858 1.7044 1.7216 0.9623 0.9879 0.9617 0.982 0.968 0.9778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 6 6 6 9 9 10 8 8 10 1 5 4 4 12 9 9 14 2 2 17 12 12 20 1 1 1 5 5 5 5 5 5 7 7 7 8 10 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 9 10 18 10 18 18 10 21 21 7 7 12 15 15 14 15 15 17 18 18 20 21 21 103.8223 91.0253 96.8508 106.2902 122.5605 117.6065 107.4949 113.2182 88.9491 102.9769 90.4972 92.8557 164.6116 164.4786 104.6542 105.4486 103.9709 104.4844 103.0142 104.5428 122.9824 101.8267 106.0864 102.8269 104.4532 102.6999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 5 11 11 5 7 1 5 11 11 5 7 2 9 12 15 18 21 2 9 12 15 18 21 16 13 19 13 16 19 16 13 19 13 16 19 7 19 5 1 4 2 7 19 5 1 4 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.1395 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 175.7716 178.0345 177.2501 176.2546 168.2832 176.5399 181.6612 179.9963 179.7745 168.6938 173.0677 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3 3 8 8 2 3 6 6 10 10 18 18 6 9 18 6 6 9 9 10 10 10 21 8 21 8 8 10 10 4 4 12 12 4 4 15 15 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 16 8 8 13 13 13 13 13 13 10 10 10 16 16 16 16 16 16 8 8 10 10 19 19 19 19 13 13 13 13 19 19 19 19 17 18 17 18 7 7 14 15 14 15 14 15 7 7 7 2 17 2 17 2 17 1 1 5 5 12 20 12 20 9 14 9 14 20 21 20 21 109.8567 -131.606 -154.5279 -35.9906 -19.5212 84.5317 75.9947 -175.5712 -56.9058 51.5282 -151.98 -43.5459 136.5817 -100.0357 14.0211 -91.0742 39.6609 140.9479 -88.3171 34.098 164.833 56.2594 -36.7861 -52.9103 38.2593 155.3752 50.7989 52.3813 -52.1951 104.3547 -147.1732 -5.2252 103.2469 -50.3164 -156.9924 59.7627 -46.9133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 238 A 364 245 385.9287680652 21 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= 238 RedAO= T EigKep= 2.66D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 32 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00111 0.00267 0.00338 0.00471 0.00532 0.00788 0.01008 0.01132 0.01244 0.01414 0.01588 0.01675 0.02001 0.02161 0.02894 0.03003 0.03189 0.03585 0.04462 0.04736 0.04950 0.05204 0.05423 0.05701 0.05950 0.06667 0.06865 0.07219 0.07512 0.07875 0.08217 0.08472 0.08909 0.09394 0.09787 0.09921 0.11149 0.11899 0.13784 0.15261 0.20302 0.28995 0.47747 0.48074 0.49035 0.49205 0.49862 0.50515 0.51060 0.53398 0.54592 0.55031 0.55044 0.55152 0.56670 0.65330 -6.50153882e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 1.85262 1.82378 3.57555 3.44499 1.82347 1.82357 1.86750 3.51536 3.35764 1.84784 1.84783 3.59155 3.28499 1.86574 3.30994 3.31822 1.82389 1.86477 1.82300 1.85977 1.84365 1.85057 1.83227 1.58104 1.89774 1.85579 2.11868 2.05434 1.98421 1.92866 1.50523 1.80337 1.59168 1.60193 2.88181 2.93110 1.83945 1.94622 1.84158 1.92625 1.79603 1.83754 2.18177 1.79336 1.85767 1.84582 1.81257 1.78522 2.90272 3.02797 3.08318 3.05942 3.05426 2.89512 3.17745 3.11515 3.19160 3.15072 2.92814 2.96093 1.60530 -2.58888 -2.80986 -0.72085 -0.02563 1.82527 1.11742 3.06200 -1.29213 0.65245 -2.90973 -0.96515 2.30041 -1.73383 0.19937 -1.49131 0.85680 2.59545 -1.33962 0.63567 2.98377 0.75397 -0.85377 -0.89524 0.70440 2.76242 0.90053 0.95736 -0.90453 2.18884 -2.08583 0.21154 2.22006 -1.25389 -3.11738 0.81309 -1.05040 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00003 -0.00022 -0.00000 -0.00000 -0.00000 0.00034 0.00045 0.00001 -0.00002 -0.00058 -0.00015 -0.00003 -0.00017 0.00033 -0.00000 0.00001 -0.00000 -0.00003 0.00004 0.00004 0.00001 -0.00007 0.00001 0.00003 0.00070 -0.00068 0.00016 -0.00029 -0.00003 0.00003 -0.00024 -0.00006 0.00007 0.00017 0.00000 0.00002 -0.00015 0.00022 0.00015 0.00004 -0.00063 0.00022 0.00007 -0.00024 0.00029 -0.00006 0.00011 -0.00011 0.00004 0.00001 -0.00014 0.00042 0.00002 -0.00004 0.00003 0.00000 -0.00032 -0.00009 -0.00011 -0.00018 -0.00009 -0.00017 0.00013 0.00012 0.00025 0.00046 -0.00096 -0.00075 -0.00081 -0.00061 -0.00135 -0.00039 -0.00071 -0.00063 -0.00118 0.00011 -0.00044 -0.00000 -0.00055 -0.00031 -0.00019 0.00089 0.00063 -0.00006 0.00014 -0.00010 0.00010 0.00046 0.00079 0.00053 0.00086 -0.00019 -0.00016 -0.00022 -0.00019 -0.00000 0.00000 -0.00009 -0.00006 0.00001 0.00001 0.00001 -0.00022 0.00001 0.00000 0.00002 -0.00012 0.00001 0.00003 -0.00002 -0.00014 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00017 -0.00024 -0.00005 -0.00009 0.00011 -0.00001 -0.00002 0.00009 0.00012 0.00009 0.00000 -0.00008 -0.00021 -0.00004 -0.00012 0.00002 -0.00031 -0.00013 0.00002 -0.00005 -0.00003 -0.00005 0.00016 -0.00021 -0.00002 -0.00010 0.00009 0.00008 -0.00001 0.00022 0.00003 0.00025 -0.00001 -0.00002 0.00002 0.00017 0.00030 0.00069 0.00045 0.00047 0.00022 0.00028 0.00035 0.00000 -0.00015 0.00019 0.00005 0.00008 -0.00007 0.00003 -0.00016 -0.00014 -0.00010 -0.00030 -0.00005 -0.00025 -0.00010 -0.00030 -0.00001 -0.00003 0.00005 0.00015 -0.00001 -0.00019 -0.00012 -0.00030 -0.00003 -0.00042 0.00005 -0.00034 0.00023 0.00027 0.00009 0.00014 0.00002 0.00000 -0.00006 -0.00028 0.00001 0.00000 0.00001 0.00012 0.00046 0.00001 -0.00000 -0.00070 -0.00015 0.00000 -0.00019 0.00019 -0.00000 0.00002 0.00001 -0.00003 0.00004 0.00006 0.00004 0.00010 -0.00023 -0.00002 0.00062 -0.00057 0.00015 -0.00032 0.00006 0.00015 -0.00014 -0.00005 -0.00001 -0.00004 -0.00003 -0.00010 -0.00013 -0.00009 0.00002 0.00006 -0.00068 0.00019 0.00002 -0.00008 0.00008 -0.00009 0.00001 -0.00002 0.00012 0.00001 0.00008 0.00045 0.00028 -0.00005 0.00001 0.00002 -0.00015 0.00021 0.00058 0.00027 0.00037 0.00006 0.00041 0.00047 0.00026 0.00031 -0.00076 -0.00070 -0.00074 -0.00068 -0.00133 -0.00055 -0.00085 -0.00072 -0.00147 0.00006 -0.00069 -0.00010 -0.00085 -0.00031 -0.00023 0.00094 0.00078 -0.00007 -0.00005 -0.00022 -0.00020 0.00043 0.00037 0.00058 0.00053 0.00004 0.00011 -0.00013 -0.00006 1.85263 1.82378 3.57549 3.44472 1.82348 1.82357 1.86751 3.51548 3.35810 1.84785 1.84783 3.59085 3.28484 1.86574 3.30975 3.31841 1.82389 1.86479 1.82300 1.85974 1.84369 1.85063 1.83231 1.58115 1.89751 1.85577 2.11930 2.05377 1.98436 1.92834 1.50529 1.80351 1.59153 1.60187 2.88180 2.93105 1.83942 1.94612 1.84145 1.92617 1.79605 1.83760 2.18109 1.79355 1.85768 1.84574 1.81265 1.78513 2.90273 3.02796 3.08330 3.05943 3.05434 2.89557 3.17772 3.11510 3.19162 3.15073 2.92799 2.96114 1.60588 -2.58861 -2.80949 -0.72080 -0.02521 1.82574 1.11767 3.06232 -1.29289 0.65175 -2.91047 -0.96583 2.29908 -1.73437 0.19851 -1.49203 0.85532 2.59552 -1.34031 0.63557 2.98292 0.75366 -0.85400 -0.89430 0.70519 2.76235 0.90048 0.95714 -0.90473 2.18926 -2.08546 0.21213 2.22059 -1.25385 -3.11727 0.81296 -1.05046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.001595 0.000360 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.123014e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 5 5 7 7 7 9 11 11 12 13 13 16 16 19 19 2 3 8 16 11 6 9 10 18 8 10 21 13 12 15 19 14 15 17 18 20 21 0.9804 0.9651 1.8921 1.823 0.9649 0.965 0.9882 1.8602 1.7768 0.9778 0.9778 1.9006 1.7383 0.9873 1.7515 1.7559 0.9652 0.9868 0.9647 0.9841 0.9756 0.9793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 6 6 6 9 9 10 8 8 10 1 5 4 4 12 9 9 14 2 2 17 12 12 20 1 1 1 5 5 5 5 5 5 7 7 7 8 10 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 9 10 18 10 18 18 10 21 21 7 7 12 15 15 14 15 15 17 18 18 20 21 21 104.9813 90.5871 108.7326 106.3289 121.3915 117.7049 113.6871 110.5039 86.2436 103.3253 91.1963 91.7836 165.1154 167.9394 105.3926 111.5104 105.5147 110.3661 102.905 105.2833 125.0062 102.7517 106.4365 105.7579 103.8524 102.2854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 5 11 11 5 7 1 5 11 11 5 2 9 12 15 18 21 2 9 12 15 18 16 13 19 13 16 19 16 13 19 13 16 7 19 5 1 4 2 7 19 5 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.3139 -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 = 0.0 173.49 176.6531 175.2916 174.9961 165.8779 182.0544 178.4849 182.8653 180.5229 167.7701 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3 3 8 8 2 3 6 6 10 10 18 18 6 9 18 6 6 9 9 10 10 10 21 8 21 8 8 10 10 4 4 12 12 4 4 15 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 16 16 16 16 8 8 13 13 13 13 13 13 10 10 10 16 16 16 16 16 16 8 8 10 10 19 19 19 19 13 13 13 13 19 19 19 17 18 17 18 7 7 14 15 14 15 14 15 7 7 7 2 17 2 17 2 17 1 1 5 5 12 20 12 20 9 14 9 14 20 21 20 91.9769 -148.3317 -160.9932 -41.3018 -1.4682 104.5803 64.0233 175.4399 -74.0337 37.3829 -166.7155 -55.2989 131.8037 -99.341 11.4228 -85.4459 49.0907 148.7086 -76.7547 36.421 170.9576 43.1993 -48.9177 -51.2933 40.3594 158.2751 51.5967 54.8527 -51.8256 125.4111 -119.5094 12.1206 127.2001 -71.8426 -178.6127 46.5866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0182310779 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.9462,1.0362,1.0608;-2.2065,.5787,1.507;-2.7116,1.9672,1.1228;3.3913,.7364,.0724;-.3729,-1.7873,-.2008;-.7321,-2.6795,-.2178;-1.5424,.5188,-1.3749;-2.1594,.7164,-.6466;.563,-1.8583,-.5185;-1.1788,-.3486,-1.1241;2.8205,.7274,-.702;1.9773,1.1356,-.3951;2.1403,-1.8487,-1.0832;2.055,-1.943,-2.0371;2.4183,-.9101,-.9506;-.6488,-.211,1.9967;-.5398,-.6834,2.8273;-.5295,-.8784,1.2864;.4797,1.7951,.1396;.2933,1.2838,.9401;-.1795,1.4494,-.4946; 0.000000 0.977508 0.000000 0.962123 1.526626 0.000000 6.421163 5.780836 6.313766 0.000000 4.023115 3.446195 4.617062 4.540199 0.000000 4.510411 3.970514 5.225676 5.362461 0.961992 0.000000 2.858548 2.958020 3.115016 5.146288 2.839804 3.496404 0.000000 1.907057 2.158495 2.236131 5.597093 3.107802 3.708511 0.974709 0.000000 4.815329 4.208554 5.296375 3.883425 0.990990 1.562789 3.288958 3.749255 0.000000 3.132960 2.972984 3.572222 4.847119 1.889955 2.540541 0.973376 1.524343 2.383291 0.000000 6.038050 5.492909 5.955744 0.962095 4.095496 4.946018 4.419469 4.980178 3.437417 4.162938 0.000000 5.135275 4.629483 4.998144 1.541834 3.755665 4.682757 3.705339 4.165490 3.313482 3.563048 0.985777 0.000000 6.228315 5.612093 6.554997 3.095709 2.664340 3.112865 4.387770 5.025632 1.675303 3.642542 2.691546 3.066963 0.000000 6.594259 6.089250 6.927770 3.662615 3.048117 3.408840 4.409086 5.173579 2.130513 3.719229 3.082097 3.489958 0.962290 0.000000 6.050798 5.444706 6.236469 2.168889 3.020426 3.686934 4.231967 4.867541 2.127909 3.644802 1.704368 2.165153 0.987903 1.542523 0.000000 2.776560 1.813765 3.124618 4.574189 2.718390 3.317356 3.563567 3.182576 3.241680 3.168470 4.494412 3.798765 4.466200 5.155719 4.310745 0.000000 3.444968 2.472602 3.827186 5.005899 3.227288 3.646131 4.484294 4.080439 3.713612 4.016680 5.073252 4.475306 4.881879 5.655198 4.803558 0.961706 0.000000 3.091433 2.232506 3.589671 4.410743 1.749886 2.355349 3.171872 2.989339 2.326254 2.552002 4.213692 3.628796 3.699222 4.342600 3.700664 0.981974 1.553221 0.000000 3.627875 3.250342 3.343720 3.098886 3.698161 4.649599 2.830478 2.957394 3.713158 2.990410 2.706969 1.721561 4.186897 4.603517 3.502110 2.957517 3.795538 3.079219 0.000000 3.251174 2.658400 3.086988 3.263518 3.343220 4.254469 3.051968 2.975737 3.474669 3.015379 3.064808 2.154250 4.161481 4.730671 3.592175 2.058718 2.850482 2.339283 0.968023 0.000000 3.200818 2.978805 3.048891 3.685174 3.255802 4.174995 1.870491 2.116704 3.390157 2.151189 3.092594 2.181794 4.074962 4.345127 3.538887 3.030518 3.964064 2.951875 0.977826 1.519672 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.2924,.1009,-.0843;-2.6548,-.0664,.6375;-3.3638,1.06,-.1103;2.8122,1.7798,.9866;.2379,-1.8269,-.0024;.1713,-2.7863,.0209;-1.0516,-.0963,-1.8482;-1.9103,-.0598,-1.3885;1.206,-1.6153,-.0006;-.5693,-.7838,-1.3561;2.5694,1.539,.0874;1.5939,1.6751,.0475;2.8113,-1.1383,-.0468;3.0893,-1.3161,-.9507;2.7524,-.1536,.0055;-1.2062,-.2835,1.7071;-1.262,-.6417,2.5979;-.6682,-.922,1.1903;-.1169,1.8542,-.0223;-.4164,1.3628,.7561;-.3929,1.2758,-.7609; 1.6284680 0.8169198 0.7271307 -19.12587 -19.12555 -19.12285 -19.12228 -19.12203 -19.12128 -19.11441 -1.02924 -1.02026 -1.01767 -1.00930 -1.00863 -0.99868 -0.99542 -0.54372 -0.53789 -0.53114 -0.53072 -0.52656 -0.52395 -0.52082 -0.43471 -0.43063 -0.41008 -0.40460 -0.39457 -0.38924 -0.37349 -0.32968 -0.32576 -0.32488 -0.32247 -0.32177 -0.31930 -0.31446 0.00719 0.04013 0.05438 0.06286 0.08165 0.09252 0.10168 0.11441 0.12280 0.13391 0.13924 0.14111 0.15453 0.15937 0.16848 0.17737 0.18800 0.18871 0.19638 0.20098 0.21448 0.21670 0.22084 0.23159 0.23991 0.24782 0.25249 0.25469 0.26297 0.26548 0.27623 0.28369 0.28840 0.29507 0.30367 0.36599 0.37255 0.41552 0.42633 0.44421 0.47065 0.47774 0.49313 0.51082 0.53411 0.54313 0.55111 0.55736 0.56689 0.59653 0.60451 0.61154 0.61699 0.64086 0.65846 0.66518 0.91805 0.92891 0.95450 0.96777 0.96966 0.98448 0.99497 1.01025 1.01998 1.02559 1.03076 1.03806 1.04639 1.06024 1.07555 1.08938 1.09327 1.10358 1.11215 1.13309 1.14729 1.19923 1.21850 1.23827 1.25481 1.27863 1.30416 1.31329 1.32409 1.33223 1.34398 1.36361 1.37528 1.38798 1.40586 1.42675 1.43803 1.44017 1.47546 1.50985 1.51737 1.54163 1.58477 1.58791 1.60841 1.61984 1.63305 1.66718 1.68009 1.71316 1.72554 1.74057 1.77087 1.78958 1.82742 1.83866 2.01853 2.03060 2.03576 2.05240 2.07193 2.15577 2.23174 2.28894 2.30698 2.32419 2.33797 2.35041 2.39172 2.45967 2.51791 2.56180 2.58066 2.62164 2.63830 2.66545 2.69261 2.70043 2.72688 2.74426 2.76076 2.81307 2.82295 2.82611 3.06939 3.08638 3.09218 3.10398 3.11150 3.11704 3.12256 3.12896 3.14737 3.16273 3.16631 3.17789 3.18290 3.20106 3.29760 3.29962 3.32085 3.33435 3.34362 3.34751 3.41458 3.65281 3.67836 3.71392 3.72312 3.74001 3.75382 3.80209 3.90011 3.90095 3.92145 3.92996 3.93970 3.94162 3.95950 4.99006 5.00510 5.01240 5.02105 5.02754 5.03938 5.05751 5.35712 5.39675 5.40745 5.41057 5.43583 5.48636 5.51387 5.65976 5.66573 5.66881 5.67662 5.68973 5.72463 5.72998 49.88052 49.88820 49.89327 49.90616 49.92874 49.94320 49.97176 1-A. 1.3882 -3.4042 4.8950 6.1218 -57.9798 -43.9035 -45.8828 -5.0377 -6.0353 3.4853 -8.7244 5.3518 3.3726 -5.0377 -6.0353 3.4853 27.3941 -47.4671 45.3185 -8.2675 20.3400 3.5652 10.1494 -4.6104 7.0170 23.8389 -1411.5452 -439.8536 -297.3146 -76.1677 -24.5342 -14.3911 17.9797 -53.1034 -14.7985 -269.3955 -217.0824 -117.2237 49.5371 3.9002 8.5146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.0198,.9908,1.079;-2.2331,.6057,1.5194;-3.0125,1.9236,1.3263;3.5315,.9115,-.1973;-.4292,-1.7549,-.3202;-.8492,-2.6223,-.3698;-1.5695,.6172,-1.3437;-2.1894,.8036,-.6108;.518,-1.8903,-.5674;-1.2011,-.258,-1.1101;2.8117,.7234,-.8117;2.0076,1.1267,-.4048;2.2188,-1.9455,-.9223;2.3628,-2.2315,-1.8328;2.4787,-.9937,-.9044;-.6454,-.1928,1.9256;-.4498,-.6457,2.7546;-.5513,-.8643,1.2124;.5047,1.7731,.233;.2705,1.2024,.9888;-.1631,1.5174,-.4361; 0.000000 0.980362 0.000000 0.965102 1.543275 0.000000 6.674951 6.022631 6.794898 0.000000 4.025841 3.494396 4.787057 4.776223 0.000000 4.456954 3.988016 5.312424 5.631002 0.964992 0.000000 2.848219 2.939073 3.304248 5.236520 2.823894 3.458522 0.000000 1.892100 2.139898 2.384189 5.736862 3.119088 3.686614 0.977833 0.000000 4.850440 4.260684 5.531404 4.131397 0.988240 1.563350 3.353716 3.819543 0.000000 3.107930 2.953942 3.738569 4.959748 1.860247 2.502364 0.977830 1.533967 2.431921 0.000000 6.136148 5.558628 6.319283 0.964937 4.109344 4.979020 4.414613 5.005749 3.485948 4.141829 0.000000 5.243567 4.685955 5.369719 1.552941 3.774769 4.713543 3.733210 4.214476 3.368618 3.565254 0.987307 0.000000 6.330080 5.682494 6.884299 3.226694 2.722301 3.189977 4.593054 5.204535 1.738342 3.818249 2.736184 3.122658 0.000000 6.916225 6.356905 7.492640 3.730867 3.211018 3.551092 4.880296 5.606076 2.262997 4.137486 3.158382 3.666468 0.965159 0.000000 6.172980 5.534876 6.606133 2.288767 3.062139 3.743387 4.379022 5.010784 2.182158 3.758305 1.751545 2.228860 0.986796 1.551579 0.000000 2.784816 1.823013 3.231342 4.813849 2.744231 3.348582 3.492623 3.132143 3.232687 3.086917 4.503769 3.769678 4.403042 5.227995 4.290804 0.000000 3.477115 2.504343 3.899857 5.195211 3.268849 3.718637 4.432229 4.056211 3.677167 3.956162 5.023029 4.377500 4.725594 5.609865 4.699611 0.964687 0.000000 3.090762 2.254758 3.720695 4.670164 1.776787 2.383791 3.124981 2.964781 2.315960 2.486846 4.234102 3.623223 3.660535 4.431106 3.698478 0.984147 1.560909 0.000000 3.708110 3.242496 3.686363 3.176313 3.691212 4.638522 2.850345 2.984999 3.749821 2.973108 2.741417 1.755928 4.254529 4.874115 3.584095 2.837706 3.622233 3.005121 0.000000 3.298282 2.627858 3.378186 3.482249 3.308889 4.210430 3.027940 2.961200 3.470996 2.950252 3.151064 2.228359 4.166298 4.912375 3.644702 1.913904 2.655664 2.235366 0.975618 0.000000 3.276193 2.990033 3.374949 3.751579 3.285144 4.196685 1.900568 2.155438 3.477560 2.164254 3.101757 2.205825 4.231058 4.731345 3.674830 2.955491 3.865456 2.922511 0.979280 1.522302 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.3481,.0244,-.0188;-2.6732,-.0626,.6869;-3.6901,.9222,.0723;2.991,1.9842,.7095;.2299,-1.816,-.1548;.1168,-2.7737,-.1905;-1.1432,.0035,-1.8217;-1.9944,.021,-1.3408;1.2024,-1.6533,-.0895;-.6366,-.6926,-1.358;2.5976,1.5411,-.052;1.6248,1.6865,.0338;2.8658,-1.1786,.0828;3.3751,-1.4529,-.6898;2.8208,-.1943,.0286;-1.1471,-.2848,1.659;-1.1119,-.6044,2.5686;-.6365,-.9288,1.1176;-.1224,1.8498,.095;-.4166,1.2768,.8277;-.4318,1.3566,-.6924; 1.6484213 0.7975850 0.7055993 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 3.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 5.46142958e-01 -1.33932400e+00 1.92582549e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.002129561 -0.001154267 -0.001597631 0.002555004 -0.001810939 0.001259152 -0.000474492 0.003804904 0.000334833 0.002732755 0.000466742 0.002386345 -0.001320785 0.002570769 -0.000000092 -0.001377428 -0.002593929 -0.000068743 0.000396034 0.001834530 -0.002371097 -0.002101421 0.000674041 0.001729877 0.000282670 -0.000518696 -0.000120064 0.001625723 -0.003270303 0.001133708 0.001269758 -0.000442482 -0.002310633 -0.001835185 0.001297035 0.000413575 0.000889033 -0.001586107 0.001369633 0.000263798 -0.001208886 -0.003345453 0.000702729 0.001297529 0.000099544 -0.000323887 0.003703294 -0.000770710 0.000333709 -0.001146264 0.002764016 0.000578085 -0.001410941 -0.002016968 0.001237312 0.002331111 -0.000821501 -0.001363594 -0.002179981 0.003785014 -0.001940258 -0.000657160 -0.001852806 0.003804904 0.001761695 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.359603220770 -535.359603836652 -0.000000615882 -535.359603835570 0.000000001082 -535.359603844632 -0.000000009062 -535.359603844775 -0.000000000144 -535.359603844798 -0.000000000023 -535.359603845 6 5.335115754861e+02 -2.032954024485e+03 5.805638406001e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT7024.700S Mon Apr 24 18:40:49 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 O H H H O H O H H H O H O H H O H H O H H -0.687577 0.394632 0.300876 0.318078 -0.791838 0.343394 -0.729915 0.358460 0.454481 0.370934 -0.765899 0.441904 -0.747664 0.314004 0.434285 -0.760930 0.353013 0.404118 -0.685916 0.334699 0.346859 -0.00000 -19.12926 -19.12904 -19.12366 -19.12295 -19.12237 -19.11777 -19.11246 -1.02806 -1.01841 -1.01491 -1.00870 -1.00679 -0.99857 -0.99240 -0.54565 -0.53988 -0.53135 -0.52915 -0.52832 -0.51949 -0.51843 -0.43552 -0.42879 -0.40853 -0.40423 -0.39202 -0.38630 -0.37127 -0.33043 -0.32836 -0.32432 -0.32311 -0.32223 -0.31776 -0.31246 0.00756 0.03963 0.05417 0.06386 0.07729 0.09273 0.10342 0.11269 0.12445 0.13139 0.13850 0.14050 0.15206 0.16220 0.16707 0.17696 0.18516 0.18665 0.19198 0.20138 0.21623 0.22084 0.22353 0.22732 0.23651 0.24132 0.25641 0.26055 0.26463 0.26721 0.27368 0.27608 0.28746 0.28888 0.29247 0.33627 0.35043 0.40833 0.42164 0.44293 0.46921 0.47677 0.49885 0.50922 0.52336 0.53416 0.55144 0.56038 0.56480 0.58517 0.58776 0.60517 0.60855 0.63516 0.64976 0.66020 0.91884 0.94181 0.96392 0.96688 0.97484 0.98354 0.99562 1.01884 1.02329 1.02804 1.03387 1.04557 1.04900 1.06165 1.07920 1.08037 1.09192 1.09913 1.10631 1.12877 1.14813 1.20016 1.22057 1.24542 1.24930 1.28757 1.30260 1.30752 1.31424 1.33149 1.33577 1.35601 1.36872 1.38696 1.39108 1.41314 1.41993 1.42924 1.45965 1.49711 1.50831 1.55508 1.56591 1.58169 1.60042 1.60708 1.64152 1.66892 1.67348 1.70636 1.73188 1.74702 1.77501 1.79262 1.82195 1.84572 2.01803 2.02678 2.03387 2.04474 2.06065 2.19135 2.22411 2.27795 2.29115 2.31892 2.32093 2.33757 2.36877 2.43058 2.51166 2.56134 2.56444 2.57778 2.60644 2.65112 2.67926 2.69689 2.71711 2.73151 2.76187 2.77862 2.80291 2.81619 3.07006 3.07674 3.08865 3.09855 3.10410 3.11470 3.11805 3.13233 3.14532 3.15173 3.16617 3.17193 3.17610 3.19089 3.29363 3.29706 3.31042 3.32845 3.33263 3.34392 3.41747 3.66675 3.68366 3.70384 3.72020 3.72360 3.73762 3.79227 3.89851 3.90012 3.90641 3.91647 3.92613 3.93942 3.95304 4.98897 4.99414 5.01388 5.01529 5.01815 5.03400 5.05254 5.34623 5.37995 5.40434 5.40936 5.43693 5.47822 5.50095 5.64858 5.65365 5.65978 5.66616 5.67935 5.71628 5.71973 49.86993 49.87822 49.88576 49.90363 49.91964 49.92968 49.96963 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 O H H H O H O H H H O H O H H O H H O H H -0.706693 0.393371 0.309706 0.322105 -0.774919 0.342792 -0.747592 0.372798 0.441330 0.384562 -0.763496 0.432292 -0.747825 0.319674 0.428925 -0.745333 0.351788 0.396150 -0.695291 0.349898 0.335759 0.00000 6.70589878e-01 -1.33893879e+00 1.98371684e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7045 -3.4032 5.0421 6.3174 -48.9106 -42.4130 -47.9379 -5.4098 -7.0648 4.6191 -2.4901 4.0075 -1.5174 -5.4098 -7.0648 4.6191 32.6550 -45.3441 46.3381 2.7766 27.8048 4.2385 5.6211 -5.4303 3.8323 23.1742 -1235.9626 -428.7619 -288.1116 -112.3593 -41.5970 1.7113 25.7384 -52.1370 -12.4301 -244.1949 -246.4219 -121.8971 66.4545 5.0762 6.0706 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3596038 6.104E-9 1.368E-5 -5.7436877,3.1947181,2.5489695,0.3361896,-2.3543171,5.6431943 C01 [X(H14O7)] 0.7550553 -1.7651334 1.578536 0.000011031 -0.000012874 -0.000004300 -0.000000630 -0.000010908 0.000017451 -0.000004112 -0.000001219 0.000006682 0.000006221 0.000000744 0.000022675 -0.000030314 0.000017891 -0.000022536 0.000001062 -0.000003975 -0.000023789 -0.000007955 0.000012641 0.000033084 -0.000013189 0.000024694 -0.000003529 0.000008018 0.000001804 -0.000010994 0.000035248 -0.000000639 -0.000025650 0.000011291 -0.000003413 -0.000003054 -0.000013553 0.000007496 0.000022584 0.000006541 0.000002060 -0.000007092 -0.000003031 0.000008734 -0.000015839 -0.000000032 0.000008928 0.000001203 -0.000008086 -0.000011101 -0.000019496 -0.000015541 -0.000026651 0.000002806 0.000009348 -0.000004850 0.000002033 0.000016350 0.000007212 0.000011950 -0.000003901 -0.000006962 0.000014489 -0.000004767 -0.000009610 0.000001322 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.0198,.9908,1.079;-2.2331,.6057,1.5194;-3.0125,1.9236,1.3263;3.5315,.9115,-.1973;-.4292,-1.7549,-.3202;-.8492,-2.6223,-.3698;-1.5695,.6172,-1.3437;-2.1894,.8036,-.6108;.518,-1.8903,-.5674;-1.2011,-.258,-1.1102;2.8117,.7234,-.8117;2.0076,1.1267,-.4048;2.2188,-1.9455,-.9223;2.3628,-2.2315,-1.8328;2.4787,-.9937,-.9044;-.6454,-.1928,1.9256;-.4498,-.6457,2.7546;-.5513,-.8643,1.2124;.5047,1.7731,.233;.2705,1.2024,.9888;-.1631,1.5174,-.4361; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF83 water EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.0198,.9908,1.079;-2.2331,.6057,1.5194;-3.0125,1.9236,1.3263;3.5315,.9115,-.1973;-.4292,-1.7549,-.3202;-.8492,-2.6223,-.3698;-1.5695,.6172,-1.3437;-2.1894,.8036,-.6108;.518,-1.8903,-.5674;-1.2011,-.258,-1.1101;2.8117,.7234,-.8117;2.0076,1.1267,-.4048;2.2188,-1.9455,-.9223;2.3628,-2.2315,-1.8328;2.4787,-.9937,-.9044;-.6454,-.1928,1.9256;-.4498,-.6457,2.7546;-.5513,-.8643,1.2124;.5047,1.7731,.233;.2705,1.2024,.9888;-.1631,1.5174,-.4361; Optimization 7H2O-solo/ CONF83 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 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/7H2O/7H2O-solo/water/CONF83/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 2 4 5 5 5 5 7 7 7 9 11 11 12 13 13 16 16 19 19 2 3 8 16 11 6 9 10 18 8 10 21 13 12 15 19 14 15 17 18 20 21 0.9804 0.9651 1.8921 1.823 0.9649 0.965 0.9882 1.8602 1.7768 0.9778 0.9778 1.9006 1.7383 0.9873 1.7515 1.7559 0.9652 0.9868 0.9647 0.9841 0.9756 0.9793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 3 6 6 6 9 9 10 8 8 10 1 5 4 4 12 9 9 14 2 2 17 12 12 20 1 1 1 5 5 5 5 5 5 7 7 7 8 10 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 9 10 18 10 18 18 10 21 21 7 7 12 15 15 14 15 15 17 18 18 20 21 21 104.9813 90.5871 108.7326 106.3289 121.3915 117.7049 113.6871 110.5039 86.2436 103.3253 91.1963 91.7836 165.1154 167.9394 105.3926 111.5104 105.5147 110.3661 102.905 105.2833 125.0062 102.7517 106.4365 105.7579 103.8524 102.2854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 5 11 11 5 7 1 5 11 11 5 7 2 9 12 15 18 21 2 9 12 15 18 21 16 13 19 13 16 19 16 13 19 13 16 19 7 19 5 1 4 2 7 19 5 1 4 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 166.3139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.49 176.6531 175.2916 174.9961 165.8779 182.0544 178.4849 182.8653 180.5229 167.7701 169.6488 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 3 3 8 8 2 3 6 6 10 10 18 18 6 9 18 6 6 9 9 10 10 10 21 8 21 8 8 10 10 4 4 12 12 4 4 15 15 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 16 8 8 13 13 13 13 13 13 10 10 10 16 16 16 16 16 16 8 8 10 10 19 19 19 19 13 13 13 13 19 19 19 19 17 18 17 18 7 7 14 15 14 15 14 15 7 7 7 2 17 2 17 2 17 1 1 5 5 12 20 12 20 9 14 9 14 20 21 20 21 91.9769 -148.3317 -160.9932 -41.3018 -1.4682 104.5803 64.0233 175.4399 -74.0337 37.3829 -166.7155 -55.2989 131.8037 -99.341 11.4228 -85.4459 49.0907 148.7086 -76.7547 36.421 170.9576 43.1993 -48.9177 -51.2933 40.3594 158.2751 51.5967 54.8527 -51.8256 125.4111 -119.5094 12.1206 127.2001 -71.8426 -178.6127 46.5866 -60.1836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00026 0.00052 0.00081 0.00174 0.00208 0.00222 0.00288 0.00358 0.00488 0.00532 0.00548 0.00634 0.00738 0.00828 0.00863 0.00945 0.00991 0.01067 0.01196 0.01319 0.01351 0.01454 0.01512 0.01522 0.01529 0.01655 0.01771 0.01840 0.01907 0.01960 0.01997 0.02128 0.02622 0.04099 0.04882 0.05427 0.05641 0.06347 0.06624 0.08376 0.08667 0.17173 0.42452 0.43079 0.43812 0.44641 0.45278 0.46314 0.46492 0.47044 0.47474 0.52645 0.52713 0.52717 0.52777 0.52834 Angle between quadratic step and forces= 71.60 degrees. 1 2 3 0.00125283 0.00000246 0.00000000 0.00000564 0.00000114 0.00000114 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 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 1.85262 1.82378 3.57555 3.44499 1.82347 1.82357 1.86750 3.51536 3.35764 1.84784 1.84783 3.59155 3.28499 1.86574 3.30994 3.31822 1.82389 1.86477 1.82300 1.85977 1.84365 1.85057 1.83227 1.58104 1.89774 1.85579 2.11868 2.05434 1.98421 1.92866 1.50523 1.80337 1.59168 1.60193 2.88181 2.93110 1.83945 1.94622 1.84158 1.92625 1.79603 1.83754 2.18177 1.79336 1.85767 1.84582 1.81257 1.78522 2.90272 3.02797 3.08318 3.05942 3.05426 2.89512 3.17745 3.11515 3.19160 3.15072 2.92814 2.96093 1.60530 -2.58888 -2.80986 -0.72085 -0.02563 1.82527 1.11742 3.06200 -1.29213 0.65245 -2.90973 -0.96515 2.30041 -1.73383 0.19937 -1.49131 0.85680 2.59545 -1.33962 0.63567 2.98377 0.75397 -0.85377 -0.89524 0.70440 2.76242 0.90053 0.95736 -0.90453 2.18884 -2.08583 0.21154 2.22006 -1.25389 -3.11738 0.81309 -1.05040 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00001 -0.00080 -0.00093 0.00002 0.00002 0.00002 -0.00057 0.00064 0.00004 0.00003 -0.00235 0.00016 0.00006 0.00006 -0.00036 0.00001 0.00001 0.00003 -0.00003 -0.00010 0.00013 0.00011 0.00039 0.00003 -0.00011 0.00057 -0.00020 0.00057 -0.00133 0.00037 0.00024 0.00095 -0.00004 -0.00003 -0.00103 -0.00006 -0.00005 -0.00020 -0.00067 -0.00020 0.00000 -0.00350 -0.00063 -0.00014 -0.00012 0.00032 0.00008 -0.00019 0.00020 0.00011 0.00001 0.00024 0.00080 0.00062 0.00019 -0.00026 -0.00018 0.00022 0.00120 0.00296 -0.00042 0.00305 -0.00033 -0.00053 -0.00027 -0.00001 -0.00034 -0.00113 -0.00146 -0.00125 -0.00158 -0.00478 -0.00371 -0.00495 -0.00009 -0.00513 0.00158 -0.00347 0.00081 -0.00424 0.00183 0.00164 0.00404 0.00502 -0.00125 -0.00146 -0.00142 -0.00163 0.00089 0.00004 0.00106 0.00021 0.00067 0.00048 0.00045 0.00026 0.00009 0.00001 -0.00080 -0.00093 0.00002 0.00002 0.00002 -0.00058 0.00064 0.00004 0.00003 -0.00235 0.00016 0.00006 0.00007 -0.00036 0.00001 0.00001 0.00003 -0.00003 -0.00010 0.00013 0.00011 0.00039 0.00002 -0.00011 0.00057 -0.00020 0.00057 -0.00133 0.00037 0.00024 0.00095 -0.00004 -0.00003 -0.00103 -0.00006 -0.00005 -0.00020 -0.00067 -0.00020 0.00000 -0.00350 -0.00063 -0.00015 -0.00012 0.00032 0.00008 -0.00019 0.00020 0.00011 0.00001 0.00024 0.00080 0.00062 0.00019 -0.00026 -0.00018 0.00022 0.00120 0.00295 -0.00041 0.00304 -0.00032 -0.00053 -0.00027 -0.00001 -0.00034 -0.00113 -0.00146 -0.00125 -0.00158 -0.00478 -0.00371 -0.00495 -0.00009 -0.00513 0.00158 -0.00347 0.00081 -0.00424 0.00183 0.00164 0.00404 0.00502 -0.00125 -0.00146 -0.00143 -0.00163 0.00089 0.00004 0.00106 0.00021 0.00067 0.00048 0.00045 0.00026 1.85271 1.82378 3.57475 3.44407 1.82349 1.82359 1.86753 3.51478 3.35828 1.84788 1.84786 3.58920 3.28515 1.86580 3.31001 3.31786 1.82390 1.86478 1.82302 1.85974 1.84355 1.85070 1.83238 1.58143 1.89777 1.85568 2.11925 2.05414 1.98478 1.92733 1.50560 1.80360 1.59263 1.60189 2.88178 2.93007 1.83939 1.94617 1.84138 1.92558 1.79583 1.83754 2.17827 1.79272 1.85752 1.84570 1.81289 1.78529 2.90253 3.02817 3.08328 3.05943 3.05450 2.89591 3.17807 3.11534 3.19134 3.15054 2.92836 2.96213 1.60825 -2.58929 -2.80682 -0.72118 -0.02616 1.82500 1.11741 3.06166 -1.29326 0.65099 -2.91099 -0.96673 2.29563 -1.73753 0.19442 -1.49140 0.85166 2.59703 -1.34309 0.63648 2.97954 0.75580 -0.85214 -0.89120 0.70942 2.76117 0.89908 0.95594 -0.90616 2.18973 -2.08579 0.21260 2.22027 -1.25322 -3.11690 0.81354 -1.05014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.005408 0.001254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.237791e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 383.5281791355 21 21 21 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) -0.0178700807 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.980362 0.000000 0.965102 1.543275 0.000000 6.674951 6.022631 6.794898 0.000000 4.025841 3.494396 4.787057 4.776223 0.000000 4.456954 3.988016 5.312424 5.631002 0.964992 0.000000 2.848219 2.939073 3.304248 5.236520 2.823894 3.458522 0.000000 1.892100 2.139898 2.384189 5.736862 3.119088 3.686614 0.977833 0.000000 4.850440 4.260684 5.531404 4.131397 0.988240 1.563350 3.353716 3.819543 0.000000 3.107930 2.953942 3.738569 4.959748 1.860247 2.502364 0.977830 1.533967 2.431921 0.000000 6.136148 5.558628 6.319283 0.964937 4.109344 4.979020 4.414613 5.005749 3.485948 4.141829 0.000000 5.243567 4.685955 5.369719 1.552941 3.774769 4.713543 3.733210 4.214476 3.368618 3.565254 0.987307 0.000000 6.330080 5.682494 6.884299 3.226694 2.722301 3.189977 4.593054 5.204535 1.738342 3.818249 2.736184 3.122658 0.000000 6.916225 6.356905 7.492640 3.730867 3.211018 3.551092 4.880296 5.606076 2.262997 4.137486 3.158382 3.666468 0.965159 0.000000 6.172980 5.534876 6.606133 2.288767 3.062139 3.743387 4.379022 5.010784 2.182158 3.758305 1.751545 2.228860 0.986796 1.551579 0.000000 2.784816 1.823013 3.231342 4.813849 2.744231 3.348582 3.492623 3.132143 3.232687 3.086917 4.503769 3.769678 4.403042 5.227995 4.290804 0.000000 3.477115 2.504343 3.899857 5.195211 3.268849 3.718637 4.432229 4.056211 3.677167 3.956162 5.023029 4.377500 4.725594 5.609865 4.699611 0.964687 0.000000 3.090762 2.254758 3.720695 4.670164 1.776787 2.383791 3.124981 2.964781 2.315960 2.486846 4.234102 3.623223 3.660535 4.431106 3.698478 0.984147 1.560909 0.000000 3.708110 3.242496 3.686363 3.176313 3.691212 4.638522 2.850345 2.984999 3.749821 2.973108 2.741417 1.755928 4.254529 4.874115 3.584095 2.837706 3.622233 3.005121 0.000000 3.298282 2.627858 3.378186 3.482249 3.308889 4.210430 3.027940 2.961200 3.470996 2.950252 3.151064 2.228359 4.166298 4.912375 3.644702 1.913904 2.655664 2.235366 0.975618 0.000000 3.276193 2.990033 3.374949 3.751579 3.285144 4.196685 1.900568 2.155438 3.477560 2.164254 3.101757 2.205825 4.231058 4.731345 3.674830 2.955491 3.865456 2.922511 0.979280 1.522302 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.3481,.0244,-.0188;-2.6732,-.0626,.6869;-3.6901,.9222,.0723;2.991,1.9842,.7095;.2299,-1.816,-.1548;.1168,-2.7737,-.1905;-1.1432,.0035,-1.8217;-1.9944,.021,-1.3408;1.2024,-1.6533,-.0895;-.6366,-.6926,-1.358;2.5976,1.5411,-.052;1.6248,1.6865,.0338;2.8658,-1.1786,.0828;3.3751,-1.4529,-.6898;2.8208,-.1943,.0286;-1.1471,-.2848,1.659;-1.1119,-.6044,2.5686;-.6365,-.9288,1.1176;-.1224,1.8498,.095;-.4166,1.2768,.8277;-.4318,1.3566,-.6924; 1.6484213 0.7975850 0.7055993 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= 238 RedAO= T EigKep= 3.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.359603844800 -535.359603845 1 5.335115740805e+02 -2.032954000810e+03 5.805638183301e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.05D+01 1.17D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.12D+00 1.56D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.13D-02 1.39D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.54D-05 6.65D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.06D-08 2.24D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.47D-11 7.07D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.59D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.310 -0.851 75.354 0.154 0.546 72.906 72.672 -1.265 70.333 0.096 0.678 68.544 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1840.400S Mon Apr 24 18:44:49 2023 -19.12926 -19.12904 -19.12366 -19.12295 -19.12237 -19.11777 -19.11246 -1.02806 -1.01841 -1.01491 -1.00870 -1.00679 -0.99857 -0.99240 -0.54565 -0.53988 -0.53135 -0.52915 -0.52832 -0.51949 -0.51843 -0.43552 -0.42879 -0.40853 -0.40423 -0.39202 -0.38630 -0.37126 -0.33043 -0.32836 -0.32432 -0.32311 -0.32223 -0.31776 -0.31246 0.00756 0.03963 0.05417 0.06386 0.07729 0.09273 0.10342 0.11269 0.12445 0.13139 0.13850 0.14050 0.15206 0.16220 0.16707 0.17696 0.18516 0.18665 0.19198 0.20138 0.21623 0.22084 0.22353 0.22732 0.23651 0.24132 0.25641 0.26055 0.26463 0.26721 0.27368 0.27608 0.28746 0.28888 0.29247 0.33627 0.35043 0.40833 0.42164 0.44293 0.46921 0.47677 0.49885 0.50922 0.52336 0.53416 0.55144 0.56038 0.56480 0.58517 0.58776 0.60517 0.60855 0.63516 0.64976 0.66020 0.91884 0.94181 0.96392 0.96688 0.97484 0.98354 0.99562 1.01884 1.02329 1.02804 1.03387 1.04557 1.04900 1.06165 1.07920 1.08037 1.09192 1.09913 1.10631 1.12877 1.14813 1.20016 1.22057 1.24542 1.24930 1.28757 1.30260 1.30752 1.31424 1.33149 1.33577 1.35601 1.36872 1.38696 1.39108 1.41314 1.41993 1.42924 1.45965 1.49711 1.50831 1.55508 1.56591 1.58169 1.60042 1.60708 1.64152 1.66892 1.67348 1.70636 1.73188 1.74702 1.77501 1.79262 1.82195 1.84572 2.01803 2.02678 2.03387 2.04474 2.06065 2.19135 2.22411 2.27795 2.29115 2.31892 2.32093 2.33757 2.36877 2.43058 2.51166 2.56134 2.56444 2.57778 2.60644 2.65112 2.67926 2.69689 2.71711 2.73151 2.76187 2.77862 2.80291 2.81619 3.07006 3.07674 3.08865 3.09855 3.10410 3.11470 3.11805 3.13233 3.14532 3.15173 3.16617 3.17193 3.17610 3.19089 3.29363 3.29706 3.31042 3.32845 3.33263 3.34392 3.41747 3.66675 3.68366 3.70384 3.72020 3.72360 3.73762 3.79227 3.89851 3.90012 3.90641 3.91647 3.92613 3.93942 3.95304 4.98897 4.99414 5.01388 5.01529 5.01815 5.03400 5.05254 5.34623 5.37995 5.40434 5.40936 5.43693 5.47822 5.50095 5.64858 5.65365 5.65978 5.66616 5.67935 5.71628 5.71973 49.86993 49.87822 49.88576 49.90363 49.91964 49.92968 49.96963 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 O H H H O H O H H H O H O H H O H H O H H -0.706693 0.393371 0.309706 0.322105 -0.774919 0.342792 -0.747592 0.372798 0.441330 0.384562 -0.763496 0.432292 -0.747825 0.319674 0.428925 -0.745333 0.351788 0.396150 -0.695291 0.349898 0.335759 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.003617 0.009202 0.009768 -0.009099 0.000775 0.002605 -0.009634 0.00000 6.70589864e-01 -1.33893895e+00 1.98371669e+00 7.93103583e+01 -8.50788836e-01 7.53538421e+01 1.54281278e-01 5.46302368e-01 7.29059808e+01 -7.8980 -0.0007 -0.0003 0.0006 13.3231 13.8493 38.3163 46.1436 47.3229 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.6983 46.0633 47.1671 65.9745 71.4283 98.4769 138.5728 168.9075 174.0835 182.4343 195.2331 205.6554 219.5290 230.1432 235.6760 251.0322 264.4875 274.7457 283.5336 293.7217 366.2341 414.0836 439.2231 444.7067 484.4400 511.8702 517.8561 567.1747 606.7004 680.1496 719.2420 741.7772 757.7004 772.7634 817.0068 848.4352 1590.8537 1610.5537 1614.7146 1624.7913 1632.9905 1654.9611 1667.2733 3290.2146 3330.3463 3383.3912 3411.0879 3485.4543 3510.7223 3556.7549 3570.7139 3609.1853 3827.5408 3830.0198 3830.4992 3832.8203 3835.8729 5.0658 5.3371 5.4157 7.1821 7.4806 7.2455 2.5920 3.6636 5.4782 4.8932 4.6353 3.1167 2.8437 3.1084 1.2392 1.2128 3.3528 5.6516 1.1501 1.1436 1.0671 1.0945 1.0564 1.0444 1.0485 1.0754 1.0412 1.0379 1.0501 1.0585 1.0434 1.0495 1.0509 1.0369 1.0359 1.0375 1.0765 1.0766 1.0737 1.0724 1.0695 1.0709 1.0750 1.0664 1.0658 1.0651 1.0649 1.0619 1.0579 1.0519 1.0830 1.0701 1.0663 1.0674 1.0668 1.0668 1.0679 0.0042 0.0067 0.0071 0.0184 0.0225 0.0414 0.0293 0.0616 0.0978 0.0960 0.1041 0.0777 0.0807 0.0970 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.0198,.9908,1.079;-2.2331,.6057,1.5194;-3.0125,1.9236,1.3263;3.5315,.9115,-.1973;-.4292,-1.7549,-.3202;-.8492,-2.6223,-.3698;-1.5695,.6172,-1.3437;-2.1894,.8036,-.6108;.518,-1.8903,-.5674;-1.2011,-.258,-1.1102;2.8117,.7234,-.8117;2.0076,1.1267,-.4048;2.2188,-1.9455,-.9223;2.3628,-2.2315,-1.8328;2.4787,-.9937,-.9044;-.6454,-.1928,1.9256;-.4498,-.6457,2.7546;-.5513,-.8643,1.2124;.5047,1.7731,.233;.2705,1.2024,.9888;-.1631,1.5174,-.4361; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.0198,.9908,1.079;-2.2331,.6057,1.5194;-3.0125,1.9236,1.3263;3.5315,.9115,-.1973;-.4292,-1.7549,-.3202;-.8492,-2.6223,-.3698;-1.5695,.6172,-1.3437;-2.1894,.8036,-.6108;.518,-1.8903,-.5674;-1.2011,-.258,-1.1101;2.8117,.7234,-.8117;2.0076,1.1267,-.4048;2.2188,-1.9455,-.9223;2.3628,-2.2315,-1.8328;2.4787,-.9937,-.9044;-.6454,-.1928,1.9256;-.4498,-.6457,2.7546;-.5513,-.8643,1.2124;.5047,1.7731,.233;.2705,1.2024,.9888;-.1631,1.5174,-.4361; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF83 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 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 245 A 238 A 238 364 245 35 35 383.5281791355 21 21 21 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) -0.0178700807 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980362 0.000000 0.965102 1.543275 0.000000 6.674951 6.022631 6.794898 0.000000 4.025841 3.494396 4.787057 4.776223 0.000000 4.456954 3.988016 5.312424 5.631002 0.964992 0.000000 2.848219 2.939073 3.304248 5.236520 2.823894 3.458522 0.000000 1.892100 2.139898 2.384189 5.736862 3.119088 3.686614 0.977833 0.000000 4.850440 4.260684 5.531404 4.131397 0.988240 1.563350 3.353716 3.819543 0.000000 3.107930 2.953942 3.738569 4.959748 1.860247 2.502364 0.977830 1.533967 2.431921 0.000000 6.136148 5.558628 6.319283 0.964937 4.109344 4.979020 4.414613 5.005749 3.485948 4.141829 0.000000 5.243567 4.685955 5.369719 1.552941 3.774769 4.713543 3.733210 4.214476 3.368618 3.565254 0.987307 0.000000 6.330080 5.682494 6.884299 3.226694 2.722301 3.189977 4.593054 5.204535 1.738342 3.818249 2.736184 3.122658 0.000000 6.916225 6.356905 7.492640 3.730867 3.211018 3.551092 4.880296 5.606076 2.262997 4.137486 3.158382 3.666468 0.965159 0.000000 6.172980 5.534876 6.606133 2.288767 3.062139 3.743387 4.379022 5.010784 2.182158 3.758305 1.751545 2.228860 0.986796 1.551579 0.000000 2.784816 1.823013 3.231342 4.813849 2.744231 3.348582 3.492623 3.132143 3.232687 3.086917 4.503769 3.769678 4.403042 5.227995 4.290804 0.000000 3.477115 2.504343 3.899857 5.195211 3.268849 3.718637 4.432229 4.056211 3.677167 3.956162 5.023029 4.377500 4.725594 5.609865 4.699611 0.964687 0.000000 3.090762 2.254758 3.720695 4.670164 1.776787 2.383791 3.124981 2.964781 2.315960 2.486846 4.234102 3.623223 3.660535 4.431106 3.698478 0.984147 1.560909 0.000000 3.708110 3.242496 3.686363 3.176313 3.691212 4.638522 2.850345 2.984999 3.749821 2.973108 2.741417 1.755928 4.254529 4.874115 3.584095 2.837706 3.622233 3.005121 0.000000 3.298282 2.627858 3.378186 3.482249 3.308889 4.210430 3.027940 2.961200 3.470996 2.950252 3.151064 2.228359 4.166298 4.912375 3.644702 1.913904 2.655664 2.235366 0.975618 0.000000 3.276193 2.990033 3.374949 3.751579 3.285144 4.196685 1.900568 2.155438 3.477560 2.164254 3.101757 2.205825 4.231058 4.731345 3.674830 2.955491 3.865456 2.922511 0.979280 1.522302 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.3481,.0244,-.0188;-2.6732,-.0626,.6869;-3.6901,.9222,.0723;2.991,1.9842,.7095;.2299,-1.816,-.1548;.1168,-2.7737,-.1905;-1.1432,.0035,-1.8217;-1.9944,.021,-1.3408;1.2024,-1.6533,-.0895;-.6366,-.6926,-1.358;2.5976,1.5411,-.052;1.6248,1.6865,.0338;2.8658,-1.1786,.0828;3.3751,-1.4529,-.6898;2.8208,-.1943,.0286;-1.1471,-.2848,1.659;-1.1119,-.6044,2.5686;-.6365,-.9288,1.1176;-.1224,1.8498,.095;-.4166,1.2768,.8277;-.4318,1.3566,-.6924; 1.6484213 0.7975850 0.7055993 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= 238 RedAO= T EigKep= 3.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.359603844799 -535.359603845 1 5.335115762051e+02 -2.032954001556e+03 5.805638169517e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT74.800S Mon Apr 24 18:45:00 2023 -19.12926 -19.12904 -19.12366 -19.12295 -19.12237 -19.11777 -19.11246 -1.02806 -1.01841 -1.01491 -1.00870 -1.00679 -0.99857 -0.99240 -0.54565 -0.53988 -0.53135 -0.52915 -0.52832 -0.51949 -0.51843 -0.43552 -0.42879 -0.40853 -0.40423 -0.39202 -0.38630 -0.37127 -0.33043 -0.32836 -0.32432 -0.32311 -0.32223 -0.31776 -0.31246 0.00756 0.03963 0.05417 0.06386 0.07729 0.09273 0.10342 0.11269 0.12445 0.13139 0.13850 0.14050 0.15206 0.16220 0.16707 0.17696 0.18516 0.18665 0.19198 0.20138 0.21623 0.22084 0.22353 0.22732 0.23651 0.24132 0.25641 0.26055 0.26463 0.26721 0.27368 0.27608 0.28746 0.28888 0.29247 0.33627 0.35043 0.40833 0.42164 0.44293 0.46921 0.47677 0.49885 0.50922 0.52336 0.53416 0.55144 0.56038 0.56480 0.58517 0.58776 0.60517 0.60855 0.63516 0.64976 0.66020 0.91884 0.94181 0.96392 0.96688 0.97484 0.98354 0.99562 1.01884 1.02329 1.02804 1.03387 1.04557 1.04900 1.06165 1.07920 1.08037 1.09192 1.09913 1.10631 1.12877 1.14813 1.20016 1.22057 1.24542 1.24930 1.28757 1.30260 1.30752 1.31424 1.33149 1.33577 1.35601 1.36872 1.38696 1.39108 1.41314 1.41993 1.42924 1.45965 1.49711 1.50831 1.55508 1.56591 1.58169 1.60042 1.60708 1.64152 1.66892 1.67348 1.70636 1.73188 1.74702 1.77501 1.79262 1.82195 1.84572 2.01803 2.02678 2.03387 2.04474 2.06065 2.19135 2.22411 2.27795 2.29115 2.31892 2.32093 2.33757 2.36877 2.43058 2.51166 2.56134 2.56444 2.57778 2.60644 2.65112 2.67926 2.69689 2.71711 2.73151 2.76187 2.77862 2.80291 2.81619 3.07006 3.07674 3.08865 3.09855 3.10410 3.11470 3.11805 3.13233 3.14532 3.15173 3.16617 3.17193 3.17610 3.19089 3.29363 3.29706 3.31042 3.32845 3.33263 3.34392 3.41747 3.66675 3.68366 3.70384 3.72020 3.72360 3.73762 3.79227 3.89851 3.90012 3.90641 3.91647 3.92613 3.93942 3.95304 4.98897 4.99414 5.01388 5.01529 5.01815 5.03400 5.05254 5.34623 5.37995 5.40434 5.40936 5.43693 5.47822 5.50095 5.64858 5.65365 5.65978 5.66616 5.67935 5.71628 5.71973 49.86993 49.87822 49.88576 49.90363 49.91964 49.92968 49.96963 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 O H H H O H O H H H O H O H H O H H O H H -0.706693 0.393371 0.309706 0.322105 -0.774919 0.342792 -0.747592 0.372798 0.441330 0.384562 -0.763496 0.432292 -0.747825 0.319674 0.428925 -0.745333 0.351788 0.396150 -0.695290 0.349898 0.335759 -0.00000 1.7045 -3.4032 5.0421 6.3174 -48.9106 -42.4130 -47.9379 -5.4098 -7.0648 4.6191 -2.4901 4.0075 -1.5174 -5.4098 -7.0648 4.6191 32.6550 -45.3441 46.3381 2.7766 27.8048 4.2385 5.6211 -5.4303 3.8323 23.1742 -1235.9626 -428.7619 -288.1116 -112.3593 -41.5970 1.7113 25.7384 -52.1370 -12.4301 -244.1949 -246.4219 -121.8971 66.4545 5.0762 6.0706 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF83 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3596038 RMSD=1.018e-09 Dipole=0.7550555,-1.7651333,1.578536 Quadrupole=-5.7436883,3.1947184,2.5489699,0.3361897,-2.3543169,5.6431947 PG=C01[X(H14O7)] 0 -3.0197787565 0.9907592031 1.0789892279 0 -2.2331193732 0.6056981958 1.5194487053 0 -3.0125423917 1.9236092257 1.3262966261 0 3.531537761 0.9115484928 -0.1973116459 0 -0.429194917 -1.7548710837 -0.3202185428 0 -0.8491694193 -2.6222658417 -0.369784251 0 -1.5694712733 0.6171839777 -1.3436950568 0 -2.1893842417 0.803642703 -0.610825637 0 0.5180047676 -1.8902524929 -0.5674092795 0 -1.2011161317 -0.2579860916 -1.1101501138 0 2.8116870102 0.7233958787 -0.8117359902 0 2.0076355317 1.1267238256 -0.404793359 0 2.2188328172 -1.9454984306 -0.9223241314 0 2.3628497195 -2.2314822676 -1.8328210581 0 2.4787273378 -0.9937099748 -0.9044417904 0 -0.6453953842 -0.1927518333 1.9256323724 0 -0.4498328545 -0.6456867401 2.7546239816 0 -0.551260115 -0.864345983 1.2124384996 0 0.5047413461 1.7731282548 0.2329784016 0 0.270467009 1.202441522 0.9887975572 0 -0.1630869989 1.5174278348 -0.4360600581 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.0198,.9908,1.079;-2.2331,.6057,1.5194;-3.0125,1.9236,1.3263;3.5315,.9115,-.1973;-.4292,-1.7549,-.3202;-.8492,-2.6223,-.3698;-1.5695,.6172,-1.3437;-2.1894,.8036,-.6108;.518,-1.8903,-.5674;-1.2011,-.258,-1.1101;2.8117,.7234,-.8117;2.0076,1.1267,-.4048;2.2188,-1.9455,-.9223;2.3628,-2.2315,-1.8328;2.4787,-.9937,-.9044;-.6454,-.1928,1.9256;-.4498,-.6457,2.7546;-.5513,-.8643,1.2124;.5047,1.7731,.233;.2705,1.2024,.9888;-.1631,1.5174,-.4361; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF83 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 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 245 A 238 A 238 364 245 35 35 383.5281791355 21 21 21 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) -0.0178700807 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980362 0.000000 0.965102 1.543275 0.000000 6.674951 6.022631 6.794898 0.000000 4.025841 3.494396 4.787057 4.776223 0.000000 4.456954 3.988016 5.312424 5.631002 0.964992 0.000000 2.848219 2.939073 3.304248 5.236520 2.823894 3.458522 0.000000 1.892100 2.139898 2.384189 5.736862 3.119088 3.686614 0.977833 0.000000 4.850440 4.260684 5.531404 4.131397 0.988240 1.563350 3.353716 3.819543 0.000000 3.107930 2.953942 3.738569 4.959748 1.860247 2.502364 0.977830 1.533967 2.431921 0.000000 6.136148 5.558628 6.319283 0.964937 4.109344 4.979020 4.414613 5.005749 3.485948 4.141829 0.000000 5.243567 4.685955 5.369719 1.552941 3.774769 4.713543 3.733210 4.214476 3.368618 3.565254 0.987307 0.000000 6.330080 5.682494 6.884299 3.226694 2.722301 3.189977 4.593054 5.204535 1.738342 3.818249 2.736184 3.122658 0.000000 6.916225 6.356905 7.492640 3.730867 3.211018 3.551092 4.880296 5.606076 2.262997 4.137486 3.158382 3.666468 0.965159 0.000000 6.172980 5.534876 6.606133 2.288767 3.062139 3.743387 4.379022 5.010784 2.182158 3.758305 1.751545 2.228860 0.986796 1.551579 0.000000 2.784816 1.823013 3.231342 4.813849 2.744231 3.348582 3.492623 3.132143 3.232687 3.086917 4.503769 3.769678 4.403042 5.227995 4.290804 0.000000 3.477115 2.504343 3.899857 5.195211 3.268849 3.718637 4.432229 4.056211 3.677167 3.956162 5.023029 4.377500 4.725594 5.609865 4.699611 0.964687 0.000000 3.090762 2.254758 3.720695 4.670164 1.776787 2.383791 3.124981 2.964781 2.315960 2.486846 4.234102 3.623223 3.660535 4.431106 3.698478 0.984147 1.560909 0.000000 3.708110 3.242496 3.686363 3.176313 3.691212 4.638522 2.850345 2.984999 3.749821 2.973108 2.741417 1.755928 4.254529 4.874115 3.584095 2.837706 3.622233 3.005121 0.000000 3.298282 2.627858 3.378186 3.482249 3.308889 4.210430 3.027940 2.961200 3.470996 2.950252 3.151064 2.228359 4.166298 4.912375 3.644702 1.913904 2.655664 2.235366 0.975618 0.000000 3.276193 2.990033 3.374949 3.751579 3.285144 4.196685 1.900568 2.155438 3.477560 2.164254 3.101757 2.205825 4.231058 4.731345 3.674830 2.955491 3.865456 2.922511 0.979280 1.522302 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.3481,.0244,-.0188;-2.6732,-.0626,.6869;-3.6901,.9222,.0723;2.991,1.9842,.7095;.2299,-1.816,-.1548;.1168,-2.7737,-.1905;-1.1432,.0035,-1.8217;-1.9944,.021,-1.3408;1.2024,-1.6533,-.0895;-.6366,-.6926,-1.358;2.5976,1.5411,-.052;1.6248,1.6865,.0338;2.8658,-1.1786,.0828;3.3751,-1.4529,-.6898;2.8208,-.1943,.0286;-1.1471,-.2848,1.659;-1.1119,-.6044,2.5686;-.6365,-.9288,1.1176;-.1224,1.8498,.095;-.4166,1.2768,.8277;-.4318,1.3566,-.6924; 1.6484213 0.7975850 0.7055993 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= 238 RedAO= T EigKep= 3.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.359603844799 -535.359603845 1 5.335115762051e+02 -2.032954001556e+03 5.805638169517e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. 1 Singlet-A 7.8244 158.46 0.0457 0.000 35 36 0.68789 -535.072063871 2 Singlet-A 7.9341 156.27 0.0486 0.000 34 36 0.68399 3 Singlet-A 8.0442 154.13 0.0448 0.000 29 36 -0.10937 32 36 0.64740 32 37 0.15692 33 36 -0.12636 4 Singlet-A 8.0669 153.70 0.0176 0.000 31 37 -0.15763 32 36 0.12791 33 36 0.63186 5 Singlet-A 8.1232 152.63 0.0649 0.000 30 36 -0.23359 31 36 0.62710 33 37 -0.16016 6 Singlet-A 8.1649 151.85 0.1319 0.000 30 36 0.62319 31 36 0.21348 33 36 0.12655 7 Singlet-A 8.2247 150.75 0.1632 0.000 29 36 0.66194 32 36 0.10984 32 37 0.10650 8 Singlet-A 8.7923 141.01 0.0079 0.000 33 36 -0.13064 35 36 0.10814 35 37 0.65187 9 Singlet-A 8.9504 138.52 0.0048 0.000 31 37 0.17893 33 36 0.13401 33 38 0.12605 34 37 0.60316 34 38 -0.10897 10 Singlet-A 8.9777 138.10 0.0316 0.000 31 36 0.18119 31 38 0.12429 33 37 0.57795 33 40 -0.10135 34 38 0.13245 35 37 0.14991 11 Singlet-A 9.0204 137.45 0.0080 0.000 31 37 -0.11751 32 36 -0.19529 32 37 0.60071 32 40 0.16956 12 Singlet-A 9.0732 136.65 0.0278 0.000 31 37 0.54893 31 38 -0.16412 33 36 0.12239 33 38 0.15302 34 37 -0.29368 13 Singlet-A 9.2117 134.59 0.0142 0.000 28 36 -0.13077 30 37 0.57894 31 37 -0.11471 34 38 -0.23984 14 Singlet-A 9.2241 134.41 0.0182 0.000 28 36 0.12131 29 37 -0.12653 35 38 0.62631 15 Singlet-A 9.2552 133.96 0.0091 0.000 29 37 0.53376 29 38 0.11538 30 38 -0.11616 32 38 -0.11891 34 38 -0.32370 16 Singlet-A 9.2848 133.53 0.0339 0.000 29 37 0.27528 30 37 0.27151 34 38 0.46924 35 38 0.20310 17 Singlet-A 9.3334 132.84 0.0459 0.000 28 36 0.36159 32 38 0.20686 35 39 0.48676 35 40 -0.13359 18 Singlet-A 9.3634 132.41 0.0223 0.000 28 36 -0.12376 29 37 0.17211 29 38 -0.16848 30 37 -0.10365 30 38 0.19384 31 38 -0.10807 32 37 -0.12451 32 38 0.52370 35 39 -0.16113 19 Singlet-A 9.3846 132.11 0.0248 0.000 28 36 0.22496 30 37 0.10618 31 37 0.18543 31 38 0.37302 33 38 -0.22014 34 38 -0.17982 35 38 -0.11817 35 39 -0.31668 20 Singlet-A 9.4451 131.27 0.0441 0.000 28 36 0.39422 29 39 0.13004 30 38 -0.22961 30 39 0.10713 31 37 -0.14745 31 38 -0.19992 33 38 0.20634 34 39 -0.19212 35 38 -0.10567 35 39 -0.19424 PT1553.100S Mon Apr 24 18:48:17 2023 -19.12926 -19.12904 -19.12366 -19.12295 -19.12237 -19.11777 -19.11246 -1.02806 -1.01841 -1.01491 -1.00870 -1.00679 -0.99857 -0.99240 -0.54565 -0.53988 -0.53135 -0.52915 -0.52832 -0.51949 -0.51843 -0.43552 -0.42879 -0.40853 -0.40423 -0.39202 -0.38630 -0.37127 -0.33043 -0.32836 -0.32432 -0.32311 -0.32223 -0.31776 -0.31246 0.00756 0.03963 0.05417 0.06386 0.07729 0.09273 0.10342 0.11269 0.12445 0.13139 0.13850 0.14050 0.15206 0.16220 0.16707 0.17696 0.18516 0.18665 0.19198 0.20138 0.21623 0.22084 0.22353 0.22732 0.23651 0.24132 0.25641 0.26055 0.26463 0.26721 0.27368 0.27608 0.28746 0.28888 0.29247 0.33627 0.35043 0.40833 0.42164 0.44293 0.46921 0.47677 0.49885 0.50922 0.52336 0.53416 0.55144 0.56038 0.56480 0.58517 0.58776 0.60517 0.60855 0.63516 0.64976 0.66020 0.91884 0.94181 0.96392 0.96688 0.97484 0.98354 0.99562 1.01884 1.02329 1.02804 1.03387 1.04557 1.04900 1.06165 1.07920 1.08037 1.09192 1.09913 1.10631 1.12877 1.14813 1.20016 1.22057 1.24542 1.24930 1.28757 1.30260 1.30752 1.31424 1.33149 1.33577 1.35601 1.36872 1.38696 1.39108 1.41314 1.41993 1.42924 1.45965 1.49711 1.50831 1.55508 1.56591 1.58169 1.60042 1.60708 1.64152 1.66892 1.67348 1.70636 1.73188 1.74702 1.77501 1.79262 1.82195 1.84572 2.01803 2.02678 2.03387 2.04474 2.06065 2.19135 2.22411 2.27795 2.29115 2.31892 2.32093 2.33757 2.36877 2.43058 2.51166 2.56134 2.56444 2.57778 2.60644 2.65112 2.67926 2.69689 2.71711 2.73151 2.76187 2.77862 2.80291 2.81619 3.07006 3.07674 3.08865 3.09855 3.10410 3.11470 3.11805 3.13233 3.14532 3.15173 3.16617 3.17193 3.17610 3.19089 3.29363 3.29706 3.31042 3.32845 3.33263 3.34392 3.41747 3.66675 3.68366 3.70384 3.72020 3.72360 3.73762 3.79227 3.89851 3.90012 3.90641 3.91647 3.92613 3.93942 3.95304 4.98897 4.99414 5.01388 5.01529 5.01815 5.03400 5.05254 5.34623 5.37995 5.40434 5.40936 5.43693 5.47822 5.50095 5.64858 5.65365 5.65978 5.66616 5.67935 5.71628 5.71973 49.86993 49.87822 49.88576 49.90363 49.91964 49.92968 49.96963 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 O H H H O H O H H H O H O H H O H H O H H -0.706693 0.393371 0.309706 0.322105 -0.774919 0.342792 -0.747592 0.372798 0.441330 0.384562 -0.763496 0.432292 -0.747825 0.319674 0.428925 -0.745333 0.351788 0.396150 -0.695290 0.349898 0.335759 -0.00000 1.7045 -3.4032 5.0421 6.3174 -48.9106 -42.4130 -47.9379 -5.4098 -7.0648 4.6191 -2.4901 4.0075 -1.5174 -5.4098 -7.0648 4.6191 32.6550 -45.3441 46.3381 2.7766 27.8048 4.2385 5.6211 -5.4303 3.8323 23.1742 -1235.9626 -428.7619 -288.1116 -112.3593 -41.5970 1.7113 25.7384 -52.1370 -12.4301 -244.1949 -246.4219 -121.8971 66.4545 5.0762 6.0706 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF83 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3596038 RMSD=1.018e-09 PG=C01 [X(H14O7)] 0 -3.0197787565 0.9907592031 1.0789892279 0 -2.2331193732 0.6056981958 1.5194487053 0 -3.0125423917 1.9236092257 1.3262966261 0 3.531537761 0.9115484928 -0.1973116459 0 -0.429194917 -1.7548710837 -0.3202185428 0 -0.8491694193 -2.6222658417 -0.369784251 0 -1.5694712733 0.6171839777 -1.3436950568 0 -2.1893842417 0.803642703 -0.610825637 0 0.5180047676 -1.8902524929 -0.5674092795 0 -1.2011161317 -0.2579860916 -1.1101501138 0 2.8116870102 0.7233958787 -0.8117359902 0 2.0076355317 1.1267238256 -0.404793359 0 2.2188328172 -1.9454984306 -0.9223241314 0 2.3628497195 -2.2314822676 -1.8328210581 0 2.4787273378 -0.9937099748 -0.9044417904 0 -0.6453953842 -0.1927518333 1.9256323724 0 -0.4498328545 -0.6456867401 2.7546239816 0 -0.551260115 -0.864345983 1.2124384996 0 0.5047413461 1.7731282548 0.2329784016 0 0.270467009 1.202441522 0.9887975572 0 -0.1630869989 1.5174278348 -0.4360600581 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.0198,.9908,1.079;-2.2331,.6057,1.5194;-3.0125,1.9236,1.3263;3.5315,.9115,-.1973;-.4292,-1.7549,-.3202;-.8492,-2.6223,-.3698;-1.5695,.6172,-1.3437;-2.1894,.8036,-.6108;.518,-1.8903,-.5674;-1.2011,-.258,-1.1101;2.8117,.7234,-.8117;2.0076,1.1267,-.4048;2.2188,-1.9455,-.9223;2.3628,-2.2315,-1.8328;2.4787,-.9937,-.9044;-.6454,-.1928,1.9256;-.4498,-.6457,2.7546;-.5513,-.8643,1.2124;.5047,1.7731,.233;.2705,1.2024,.9888;-.1631,1.5174,-.4361; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF83 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 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 441 A 399 A 399 560 441 35 35 383.5281791355 21 21 21 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) -0.0178700807 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980362 0.000000 0.965102 1.543275 0.000000 6.674951 6.022631 6.794898 0.000000 4.025841 3.494396 4.787057 4.776223 0.000000 4.456954 3.988016 5.312424 5.631002 0.964992 0.000000 2.848219 2.939073 3.304248 5.236520 2.823894 3.458522 0.000000 1.892100 2.139898 2.384189 5.736862 3.119088 3.686614 0.977833 0.000000 4.850440 4.260684 5.531404 4.131397 0.988240 1.563350 3.353716 3.819543 0.000000 3.107930 2.953942 3.738569 4.959748 1.860247 2.502364 0.977830 1.533967 2.431921 0.000000 6.136148 5.558628 6.319283 0.964937 4.109344 4.979020 4.414613 5.005749 3.485948 4.141829 0.000000 5.243567 4.685955 5.369719 1.552941 3.774769 4.713543 3.733210 4.214476 3.368618 3.565254 0.987307 0.000000 6.330080 5.682494 6.884299 3.226694 2.722301 3.189977 4.593054 5.204535 1.738342 3.818249 2.736184 3.122658 0.000000 6.916225 6.356905 7.492640 3.730867 3.211018 3.551092 4.880296 5.606076 2.262997 4.137486 3.158382 3.666468 0.965159 0.000000 6.172980 5.534876 6.606133 2.288767 3.062139 3.743387 4.379022 5.010784 2.182158 3.758305 1.751545 2.228860 0.986796 1.551579 0.000000 2.784816 1.823013 3.231342 4.813849 2.744231 3.348582 3.492623 3.132143 3.232687 3.086917 4.503769 3.769678 4.403042 5.227995 4.290804 0.000000 3.477115 2.504343 3.899857 5.195211 3.268849 3.718637 4.432229 4.056211 3.677167 3.956162 5.023029 4.377500 4.725594 5.609865 4.699611 0.964687 0.000000 3.090762 2.254758 3.720695 4.670164 1.776787 2.383791 3.124981 2.964781 2.315960 2.486846 4.234102 3.623223 3.660535 4.431106 3.698478 0.984147 1.560909 0.000000 3.708110 3.242496 3.686363 3.176313 3.691212 4.638522 2.850345 2.984999 3.749821 2.973108 2.741417 1.755928 4.254529 4.874115 3.584095 2.837706 3.622233 3.005121 0.000000 3.298282 2.627858 3.378186 3.482249 3.308889 4.210430 3.027940 2.961200 3.470996 2.950252 3.151064 2.228359 4.166298 4.912375 3.644702 1.913904 2.655664 2.235366 0.975618 0.000000 3.276193 2.990033 3.374949 3.751579 3.285144 4.196685 1.900568 2.155438 3.477560 2.164254 3.101757 2.205825 4.231058 4.731345 3.674830 2.955491 3.865456 2.922511 0.979280 1.522302 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-3.3481,.0244,-.0188;-2.6732,-.0626,.6869;-3.6901,.9222,.0723;2.991,1.9842,.7095;.2299,-1.816,-.1548;.1168,-2.7737,-.1905;-1.1432,.0035,-1.8217;-1.9944,.021,-1.3408;1.2024,-1.6533,-.0895;-.6366,-.6926,-1.358;2.5976,1.5411,-.052;1.6248,1.6865,.0338;2.8658,-1.1786,.0828;3.3751,-1.4529,-.6898;2.8208,-.1943,.0286;-1.1471,-.2848,1.659;-1.1119,-.6044,2.5686;-.6365,-.9288,1.1176;-.1224,1.8498,.095;-.4166,1.2768,.8277;-.4318,1.3566,-.6924; 1.6484213 0.7975850 0.7055993 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= 399 RedAO= T EigKep= 2.02D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.365134349734 -535.378418395753 -0.013284046020 -535.378479031758 -0.000060636005 -535.378490301179 -0.000011269421 -535.378496653913 -0.000006352734 -535.378496702352 -0.000000048439 -535.378496709597 -0.000000007245 -535.378496709901 -0.000000000304 -535.378496710 8 5.334636341559e+02 -2.033082908786e+03 5.807217733654e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT459.400S Mon Apr 24 18:49:15 2023 -19.12904 -19.12877 -19.12345 -19.12276 -19.12215 -19.11756 -19.11237 -1.02716 -1.01741 -1.01395 -1.00757 -1.00573 -0.99749 -0.99124 -0.54463 -0.53889 -0.53022 -0.52800 -0.52721 -0.51837 -0.51728 -0.43555 -0.42886 -0.40873 -0.40441 -0.39212 -0.38659 -0.37150 -0.33073 -0.32861 -0.32460 -0.32334 -0.32251 -0.31798 -0.31272 0.00638 0.03830 0.05243 0.06197 0.07587 0.09099 0.10201 0.11171 0.12341 0.13024 0.13724 0.13951 0.15080 0.16088 0.16555 0.17491 0.18232 0.18429 0.18876 0.19840 0.21283 0.21683 0.22083 0.22487 0.23221 0.23660 0.25246 0.25666 0.26068 0.26309 0.26933 0.27242 0.28270 0.28388 0.29076 0.32685 0.34052 0.39461 0.40753 0.42759 0.45046 0.45730 0.47840 0.48680 0.49550 0.50338 0.51495 0.52165 0.53554 0.54294 0.54564 0.55571 0.55927 0.56438 0.58444 0.59560 0.61626 0.62139 0.62485 0.64088 0.66186 0.66652 0.70535 0.72010 0.72821 0.74809 0.77033 0.77432 0.78312 0.79340 0.80123 0.81087 0.82774 0.82966 0.83865 0.85040 0.85908 0.86381 0.86961 0.90084 0.90273 0.91744 0.92489 0.92842 0.93421 0.94601 0.95262 0.96247 0.97879 0.99223 1.00012 1.00734 1.01344 1.03122 1.03881 1.04258 1.05683 1.06180 1.07834 1.08324 1.09272 1.09971 1.11833 1.12360 1.12424 1.14117 1.14722 1.15477 1.18479 1.19311 1.20259 1.22214 1.22904 1.23905 1.25798 1.27939 1.28282 1.30052 1.30536 1.32498 1.33741 1.34780 1.37123 1.37798 1.39362 1.41550 1.43591 1.45451 1.48540 1.49133 1.50330 1.52216 1.53435 1.55494 1.56490 1.56899 1.58850 1.59608 1.61690 1.62840 1.63603 1.65876 1.71473 1.74287 1.78929 1.82171 1.82543 1.87247 1.92924 1.93577 2.01043 2.05036 2.06818 2.09644 2.14234 2.18480 2.20684 2.22594 2.26106 2.28356 2.38114 2.66647 2.69670 2.70872 2.72380 2.73723 2.75565 2.76599 2.79193 2.80568 2.82675 2.87685 2.89811 2.93236 2.96611 3.07769 3.10599 3.13567 3.14385 3.15943 3.16583 3.18126 3.22785 3.25616 3.26487 3.27380 3.28721 3.30161 3.31365 3.32373 3.33406 3.36127 3.38517 3.40192 3.42610 3.43689 3.44721 3.45587 3.46374 3.47159 3.47744 3.49185 3.50535 3.52530 3.53504 3.55734 3.55788 3.57819 3.60163 3.62985 3.77337 3.78636 3.83850 3.84694 3.87852 3.93563 3.97343 4.00129 4.01188 4.03697 4.04734 4.06614 4.12746 4.12994 4.14789 4.16578 4.19191 4.20638 4.22275 4.23483 4.24185 4.29886 4.31577 4.33200 4.33930 4.36917 4.38261 4.43472 4.62924 4.63372 4.64414 4.65083 4.65614 4.74397 4.77324 4.83359 4.83790 4.84539 4.85870 4.88563 4.89039 4.91516 5.01024 5.03584 5.05545 5.06025 5.07670 5.13241 5.14563 5.15035 5.16749 5.17603 5.19808 5.21230 5.21745 5.24030 5.26750 5.27129 5.27671 5.28939 5.29233 5.31842 5.32884 5.34980 5.36517 5.37332 5.38877 5.40051 5.40989 5.42018 5.43610 5.44690 5.45511 5.46576 5.47597 5.50187 5.54021 5.54866 5.57640 5.58221 5.58579 5.59566 5.60848 5.61684 5.62387 5.67185 5.68710 5.68980 5.71096 5.72238 5.75321 5.78422 5.79697 5.79914 5.82527 5.84862 5.90586 5.93926 6.92790 6.94740 6.95433 6.96635 6.98911 6.99674 7.00039 7.01217 7.03365 7.04983 7.07299 7.07671 7.08599 7.15335 14.34858 14.36274 14.37477 14.37662 14.38312 14.38497 14.38980 14.39598 14.40273 14.40613 14.40718 14.41155 14.43039 14.44193 14.44492 14.45465 14.45792 14.46466 14.47791 14.50942 14.51658 14.66451 14.66623 14.67247 14.67770 14.68541 14.69011 14.72248 15.05972 15.06116 15.06163 15.07222 15.07551 15.09215 15.09585 50.00061 50.00478 50.01435 50.02797 50.03487 50.05420 50.08565 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 O H H H O H O H H H O H O H H O H H O H H -0.722205 0.425947 0.280367 0.299779 -0.762522 0.295625 -0.823378 0.404686 0.493360 0.416650 -0.822607 0.511280 -0.804436 0.298069 0.501918 -0.699710 0.313166 0.429507 -0.746433 0.335104 0.375834 -0.00000 1.6639 -3.3152 4.8387 6.0969 -48.3240 -42.0475 -47.3626 -5.2475 -6.7569 4.3783 -2.4126 3.8639 -1.4513 -5.2475 -6.7569 4.3783 31.3703 -44.2596 44.7537 2.8996 26.5972 3.4560 5.4283 -4.9605 3.7209 22.3965 -1224.3924 -425.6835 -283.0587 -107.6877 -37.8642 0.9564 25.0718 -50.6246 -12.8687 -242.2138 -244.8105 -121.5019 64.2710 5.1062 5.7037 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF83 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3784967 RMSD=7.969e-09 Dipole=0.7283786,-1.7154168,1.510172 Quadrupole=-5.5468498,3.1124641,2.4343856,0.2863663,-2.2508977,5.3880502 PG=C01 [X(H14O7)] 0 -3.0197787565 0.9907592031 1.0789892279 0 -2.2331193732 0.6056981958 1.5194487053 0 -3.0125423917 1.9236092257 1.3262966261 0 3.531537761 0.9115484928 -0.1973116459 0 -0.429194917 -1.7548710837 -0.3202185428 0 -0.8491694193 -2.6222658417 -0.369784251 0 -1.5694712733 0.6171839777 -1.3436950568 0 -2.1893842417 0.803642703 -0.610825637 0 0.5180047676 -1.8902524929 -0.5674092795 0 -1.2011161317 -0.2579860916 -1.1101501138 0 2.8116870102 0.7233958787 -0.8117359902 0 2.0076355317 1.1267238256 -0.404793359 0 2.2188328172 -1.9454984306 -0.9223241314 0 2.3628497195 -2.2314822676 -1.8328210581 0 2.4787273378 -0.9937099748 -0.9044417904 0 -0.6453953842 -0.1927518333 1.9256323724 0 -0.4498328545 -0.6456867401 2.7546239816 0 -0.551260115 -0.864345983 1.2124384996 0 0.5047413461 1.7731282548 0.2329784016 0 0.270467009 1.202441522 0.9887975572 0 -0.1630869989 1.5174278348 -0.4360600581