Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF43 gas 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 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:.3274,.5799,-1.6673;1.0235,.6001,-.9936;-.1366,-.2538,-1.4933;2.5616,.5099,1.2417;-.5644,-1.9891,-.6669;-1.0991,-2.7128,-.9956;-2.1173,1.6089,1.4041;-2.0551,2.3363,2.0245;.364,-2.3121,-.6247;-1.891,1.9897,.5234;1.9419,.0431,.6793;1.0878,-.0608,1.198;-.3514,-.389,1.8025;-.999,.3489,1.7197;-.6728,-1.07,1.1964;2.088,-2.4248,-.4747;2.5007,-2.2645,-1.3257;2.2197,-1.5958,.03;-1.3432,2.5569,-.9717;-.7024,1.8738,-1.2839;-2.0177,2.6086,-1.6503; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071355/Gau-1980.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071355/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF43/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF43 gas 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 1 1 1 4 5 5 7 7 7 9 10 11 11 12 13 13 16 16 19 19 2 3 20 11 6 9 8 10 14 16 19 12 18 13 14 15 17 18 20 21 0.9689 0.9699 1.6975 0.9582 0.9579 0.984 0.958 0.9859 1.7139 1.7341 1.6903 1.0046 1.7846 1.5951 0.9853 0.9666 0.9593 0.9795 0.9873 0.9582 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 2 2 3 6 8 8 10 5 4 4 12 12 12 14 9 9 17 11 10 10 20 1 1 1 5 7 7 7 9 11 11 11 13 13 13 16 16 16 18 19 19 19 3 20 20 9 10 14 14 16 12 18 18 14 15 15 17 18 18 16 20 21 21 103.7004 105.2459 108.9303 107.0594 105.6819 113.3653 107.3815 164.3915 107.288 124.0714 103.0171 114.023 101.972 104.8538 109.883 97.0771 104.9478 160.7095 104.9468 114.6022 105.6858 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 A22 A23 A24 A25 A26 A27 A28 A29 7 11 7 1 7 11 7 1 10 12 14 20 10 12 14 20 19 13 13 19 19 13 13 19 4 1 1 13 4 1 1 13 -1 -1 -1 -1 -2 -2 -2 -2 173.9254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.849 174.6056 173.45 178.8716 172.4034 182.1313 182.5584 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 3 3 6 8 8 10 10 8 8 14 14 5 5 4 4 18 18 4 12 9 17 1 1 1 1 5 7 7 7 7 7 7 7 7 9 9 11 11 11 11 11 11 16 16 19 19 19 19 9 13 13 13 13 19 19 19 19 16 16 13 13 13 13 18 18 18 18 10 21 10 21 16 12 15 12 15 20 21 20 21 17 18 14 15 14 15 16 16 11 11 -63.6931 176.2362 45.842 -74.2287 169.4356 -80.9383 170.4388 35.1804 -73.4425 131.9208 -113.0117 12.0016 127.0691 -86.7226 22.0187 85.9712 -163.4803 -141.1796 -30.6311 -175.8015 62.5588 -24.1005 88.7208 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 364 245 386.4893867568 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= 2.75D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 30 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00238 0.00288 0.00350 0.00398 0.00689 0.00868 0.01317 0.01486 0.01729 0.01934 0.02159 0.02511 0.02801 0.03306 0.03737 0.04365 0.05060 0.05166 0.05989 0.06371 0.06721 0.07202 0.07499 0.08114 0.08274 0.09358 0.09751 0.10368 0.11914 0.13166 0.13601 0.15543 0.15818 0.16199 0.18377 0.20497 0.22463 0.26988 0.30644 0.46083 0.48792 0.49627 0.50273 0.50957 0.51941 0.53577 0.53939 0.54220 0.55702 0.55878 0.55915 0.56003 0.56371 1.16110 1.33121 13.63318 -1.06392123e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1.83811 1.83839 3.26418 1.81666 1.81669 1.86244 1.81587 1.86004 3.34877 3.32189 3.29036 1.89555 3.40434 3.09387 1.85598 1.83597 1.81737 1.85444 1.86674 1.81576 1.81096 1.89017 1.94537 1.87488 1.85868 2.12545 1.89753 2.79971 1.87595 2.18302 1.81032 2.00613 1.79493 1.84685 2.08357 1.74412 1.85101 2.79988 1.85956 2.17746 1.85976 2.97300 2.96656 3.01686 3.00474 3.05536 2.97633 3.15586 3.12959 -1.12273 2.81286 0.82985 -1.51775 3.12788 -1.44172 2.92018 0.71032 -1.21096 2.47382 -1.66554 0.18688 2.33070 -1.83598 0.16912 1.37351 -2.95593 -2.55103 -0.59729 2.97620 0.82376 -0.13152 2.04415 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00005 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00003 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00008 0.00008 -0.00020 -0.00010 -0.00003 0.00005 0.00000 -0.00010 0.00006 -0.00003 -0.00001 -0.00012 0.00003 -0.00012 -0.00008 0.00002 0.00005 -0.00018 0.00006 -0.00018 -0.00007 -0.00012 0.00006 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00006 -0.00003 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00003 0.00004 0.00003 0.00003 0.00003 0.00005 0.00005 0.00008 0.00003 0.00002 0.00001 -0.00054 -0.00000 -0.00000 0.00004 -0.00001 -0.00003 0.00030 -0.00030 0.00027 -0.00011 0.00048 0.00034 -0.00006 -0.00002 -0.00000 -0.00004 0.00005 -0.00002 -0.00006 -0.00031 0.00028 -0.00005 -0.00009 -0.00017 0.00023 -0.00010 -0.00004 -0.00013 0.00026 0.00020 -0.00011 -0.00000 0.00028 -0.00010 -0.00002 -0.00003 -0.00055 -0.00020 0.00002 -0.00018 -0.00011 -0.00043 0.00068 0.00015 -0.00029 -0.00021 -0.00014 -0.00045 0.00006 -0.00041 0.00009 0.00002 -0.00014 0.00002 -0.00030 -0.00013 0.00018 -0.00049 0.00036 -0.00030 -0.00062 -0.00058 0.00006 0.00002 0.00004 0.00000 -0.00006 -0.00016 0.00043 0.00069 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00044 -0.00022 -0.00023 0.00005 0.00005 -0.00031 0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00005 -0.00004 0.00004 0.00002 0.00027 0.00003 -0.00016 0.00005 0.00014 -0.00001 -0.00008 0.00010 0.00001 0.00002 0.00012 0.00003 0.00001 0.00029 0.00013 -0.00004 -0.00001 0.00012 0.00007 -0.00029 0.00001 0.00010 -0.00016 0.00034 0.00034 0.00013 0.00031 0.00010 0.00049 0.00009 -0.00004 0.00032 0.00019 -0.00016 0.00019 -0.00052 -0.00017 -0.00080 -0.00067 -0.00006 0.00002 0.00011 0.00019 -0.00017 -0.00033 0.00029 0.00039 0.00001 0.00001 -0.00058 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00014 -0.00052 0.00005 -0.00006 0.00053 0.00003 -0.00001 -0.00004 -0.00001 -0.00006 0.00006 -0.00002 -0.00005 -0.00026 0.00024 -0.00002 -0.00007 0.00010 0.00027 -0.00026 0.00001 0.00000 0.00024 0.00013 -0.00001 0.00001 0.00030 0.00002 0.00001 -0.00001 -0.00025 -0.00007 -0.00002 -0.00019 0.00002 -0.00036 0.00040 0.00016 -0.00019 -0.00036 0.00020 -0.00011 0.00019 -0.00011 0.00019 0.00052 -0.00005 -0.00002 0.00003 0.00006 0.00002 -0.00030 -0.00016 -0.00048 -0.00142 -0.00125 0.00000 0.00004 0.00015 0.00019 -0.00024 -0.00049 0.00072 0.00107 1.83811 1.83841 3.26361 1.81665 1.81669 1.86249 1.81586 1.86003 3.34862 3.32137 3.29041 1.89548 3.40486 3.09390 1.85597 1.83593 1.81736 1.85437 1.86679 1.81574 1.81091 1.88991 1.94561 1.87487 1.85861 2.12555 1.89780 2.79945 1.87595 2.18302 1.81057 2.00626 1.79492 1.84686 2.08387 1.74414 1.85102 2.79986 1.85931 2.17740 1.85974 2.97282 2.96657 3.01650 3.00514 3.05552 2.97613 3.15550 3.12979 -1.12283 2.81305 0.82975 -1.51756 3.12839 -1.44177 2.92016 0.71035 -1.21090 2.47384 -1.66584 0.18672 2.33022 -1.83740 0.16787 1.37351 -2.95589 -2.55088 -0.59710 2.97596 0.82327 -0.13080 2.04522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000059 0.000739 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.244144e-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 1 1 1 4 5 5 7 7 7 9 10 11 11 12 13 13 16 16 19 19 2 3 20 11 6 9 8 10 14 16 19 12 18 13 14 15 17 18 20 21 0.9727 0.9728 1.7273 0.9613 0.9614 0.9856 0.9609 0.9843 1.7721 1.7579 1.7412 1.0031 1.8015 1.6372 0.9821 0.9716 0.9617 0.9813 0.9878 0.9609 -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 = -0.0001|-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 2 2 3 6 8 8 10 5 4 4 12 12 12 14 9 9 17 11 10 10 20 1 1 1 5 7 7 7 9 11 11 11 13 13 13 16 16 16 18 19 19 19 3 20 20 9 10 14 14 16 12 18 18 14 15 15 17 18 18 16 20 21 21 103.7603 108.2987 111.4614 107.423 106.4946 121.7795 108.7206 160.4117 107.4838 125.0778 103.7239 114.9429 102.8422 105.8169 119.3796 99.9308 106.0548 160.4211 106.5448 124.7595 106.5565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 7 11 7 1 7 11 7 10 12 14 20 10 12 14 19 13 13 19 19 13 13 4 1 1 13 4 1 1 -1 -1 -1 -1 -2 -2 -2 170.3405 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 169.9711 172.8535 172.1591 175.059 170.5309 180.8176 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 2 3 3 6 8 8 10 10 8 8 14 14 5 5 4 4 18 18 4 12 9 1 1 1 1 5 7 7 7 7 7 7 7 7 9 9 11 11 11 11 11 11 16 19 19 19 19 9 13 13 13 13 19 19 19 19 16 16 13 13 13 13 18 18 18 10 21 10 21 16 12 15 12 15 20 21 20 21 17 18 14 15 14 15 16 16 11 -64.3276 161.1648 47.5471 -86.9605 179.2142 -82.6042 167.3143 40.6986 -69.3829 141.7397 -95.4283 10.7073 133.5393 -105.1937 9.6898 78.6965 -169.3623 -146.1634 -34.2221 170.5236 47.1977 -7.5353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 Grimme-D3(BJ) -0.0179120733 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:.3274,.5799,-1.6673;1.0235,.6001,-.9936;-.1366,-.2538,-1.4933;2.5616,.5099,1.2417;-.5644,-1.9891,-.6669;-1.0991,-2.7128,-.9955;-2.1173,1.6089,1.4041;-2.0551,2.3363,2.0245;.364,-2.3121,-.6247;-1.891,1.9897,.5234;1.9419,.0431,.6793;1.0878,-.0608,1.198;-.3514,-.389,1.8025;-.9991,.3489,1.7197;-.6728,-1.07,1.1964;2.088,-2.4248,-.4747;2.5007,-2.2645,-1.3257;2.2197,-1.5958,.03;-1.3431,2.5569,-.9717;-.7024,1.8738,-1.2839;-2.0177,2.6086,-1.6503; 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1.6827190 0.7791441 0.7128887 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= 2.98D-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 -1.90915566e-01 4.56864652e-01 -1.49342979e-02 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 -0.000290420 0.001981578 -0.001461445 0.003506784 -0.000678776 0.002434944 -0.001437033 -0.003611506 0.000591058 0.002337364 0.001609125 0.001668112 -0.000261044 0.005006690 0.002153164 -0.002314550 -0.002499321 -0.000958604 0.000134046 -0.002790982 0.000841756 -0.001009872 0.003066533 0.002540896 0.001886362 -0.002387740 -0.000336719 0.000046655 0.001779278 -0.001086335 -0.000667102 -0.000943967 -0.003352176 -0.000091663 0.000850803 0.001505978 0.000918044 -0.000257280 0.001064683 -0.001314486 0.000084809 0.000312199 -0.001805495 -0.002814795 -0.002451676 -0.002385926 -0.001614384 0.001065221 0.002595556 -0.000266179 -0.002753108 0.001528707 0.002151887 0.000782890 0.000071440 0.000772484 0.002228714 0.000647950 -0.000802661 -0.001766422 -0.002095318 0.001364404 -0.003023129 0.005006690 0.001892867 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323103644201 -535.323103985586 -0.000000341385 -535.323103975788 0.000000009798 -535.323103997987 -0.000000022199 -535.323103998070 -0.000000000083 -535.323103998096 -0.000000000026 -535.323103998 6 5.336085886607e+02 -2.034484935624e+03 5.815928076079e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT5113.100S Mon Apr 24 08:56:06 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 -0.625434 0.326389 0.341064 0.304816 -0.730113 0.306899 -0.692255 0.263017 0.389921 0.419020 -0.759107 0.386984 -0.636150 0.418926 0.288764 -0.608573 0.258106 0.359463 -0.696928 0.417554 0.267637 -0.00000 -19.14216 -19.13691 -19.13662 -19.11976 -19.11820 -19.11731 -19.10960 -1.03843 -1.02617 -1.02084 -1.01553 -1.00872 -0.99767 -0.99227 -0.56642 -0.55369 -0.54299 -0.54027 -0.52865 -0.52589 -0.52114 -0.44705 -0.42388 -0.41562 -0.40854 -0.38310 -0.38190 -0.35992 -0.34015 -0.33573 -0.33173 -0.31994 -0.31835 -0.31189 -0.30711 -0.00271 0.02669 0.03132 0.04860 0.05475 0.09108 0.09587 0.10703 0.11708 0.12782 0.13310 0.13632 0.14377 0.15385 0.16355 0.16996 0.18474 0.19230 0.19651 0.20025 0.20673 0.21693 0.21961 0.22437 0.22852 0.24259 0.25286 0.25860 0.26199 0.26935 0.27369 0.28465 0.29719 0.30024 0.31294 0.32550 0.32783 0.34215 0.38660 0.41600 0.44358 0.49259 0.49625 0.49965 0.50944 0.52240 0.54726 0.55199 0.56920 0.57592 0.58413 0.59017 0.61100 0.61537 0.62131 0.66033 0.91796 0.92806 0.94692 0.95958 0.97346 0.97493 0.98958 1.00062 1.00172 1.01215 1.03048 1.03600 1.04941 1.05225 1.07181 1.07918 1.08558 1.08772 1.09863 1.12540 1.13144 1.20606 1.23468 1.25941 1.26491 1.27787 1.28562 1.29874 1.31374 1.32040 1.33801 1.36393 1.36631 1.37856 1.39255 1.41705 1.43058 1.46198 1.46803 1.48174 1.51529 1.54967 1.56065 1.58401 1.60901 1.62112 1.64023 1.66729 1.68498 1.71196 1.72998 1.75537 1.78267 1.79618 1.84197 1.85794 2.00238 2.02076 2.02444 2.03051 2.04366 2.14889 2.19886 2.25148 2.29145 2.30615 2.31660 2.32481 2.36748 2.39757 2.46649 2.47863 2.49212 2.49927 2.50404 2.61457 2.62844 2.66562 2.68999 2.70859 2.74775 2.77280 2.79040 2.82708 3.06091 3.06723 3.09857 3.10714 3.11127 3.12356 3.13844 3.14315 3.14849 3.15605 3.16589 3.17761 3.18381 3.21249 3.30122 3.30448 3.30974 3.31636 3.31913 3.34146 3.40249 3.67019 3.67566 3.68736 3.70857 3.71420 3.75355 3.76357 3.88712 3.89579 3.90197 3.91917 3.92642 3.93958 3.94521 4.96570 4.97496 4.98156 4.99464 5.00856 5.01127 5.05272 5.35768 5.38665 5.39062 5.39625 5.40871 5.43471 5.48565 5.62426 5.64400 5.65607 5.66897 5.67615 5.69640 5.72086 49.85922 49.87742 49.88194 49.89799 49.92033 49.93737 49.96407 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 -0.622356 0.323867 0.336918 0.307407 -0.719500 0.311392 -0.690067 0.267503 0.379916 0.410234 -0.735966 0.374961 -0.648444 0.411903 0.306172 -0.622417 0.263579 0.360227 -0.698522 0.410047 0.273145 -0.00000 -2.64601874e-01 5.07343822e-01 -4.37276163e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6726 1.2895 -0.1111 1.4586 -39.6260 -51.7899 -35.6940 -4.2812 -0.8710 5.2042 2.7440 -9.4199 6.6759 -4.2812 -0.8710 5.2042 21.3542 8.2475 2.1230 12.3650 22.3626 -2.1939 -21.9297 -5.0163 -0.0959 14.4407 -1094.5842 -492.2163 -181.7307 -99.6527 -0.4619 9.9841 17.0295 -18.5649 19.0262 -204.0608 -242.4673 -124.9023 42.6490 6.3187 4.6805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.323104 7.534E-9 1.525E-5 2.61254,0.4012398,-3.0137799,0.0796815,2.5816395,7.0525335 C01 [X(H14O7)] 0.2776939 -0.0410683 -0.5005232 -0.000012861 -0.000014754 0.000017797 0.000007943 -0.000006380 0.000007840 0.000005568 -0.000012971 -0.000007963 -0.000004481 -0.000004153 -0.000006003 0.000019473 0.000031122 0.000014957 0.000003995 0.000009318 0.000000404 0.000005502 -0.000022070 0.000016057 0.000008590 0.000010193 -0.000014481 0.000012311 -0.000019457 -0.000033137 -0.000010613 0.000004465 0.000000835 -0.000015656 0.000002101 0.000018085 -0.000014998 0.000004507 -0.000014792 0.000019765 -0.000011495 -0.000009636 -0.000029361 0.000012350 -0.000005022 0.000000903 0.000008110 0.000012565 -0.000018931 0.000025558 0.000035672 -0.000002861 -0.000003286 0.000006926 0.000008882 -0.000015835 -0.000048212 0.000007304 0.000014000 0.000007776 0.000017259 0.000003690 -0.000003257 -0.000007732 -0.000015015 0.000003588 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:.2844,.5622,-1.6302;1.0122,.5772,-.9851;-.1499,-.2933,-1.4693;2.5913,.557,1.1819;-.5474,-2.0262,-.6582;-1.1285,-2.7369,-.9435;-2.1311,1.6629,1.4783;-2.1964,2.38,2.1145;.3715,-2.3822,-.6486;-1.9467,2.0794,.6057;1.9741,.0577,.6397;1.128,-.0498,1.1675;-.3659,-.4311,1.7183;-1.0118,.3087,1.7099;-.6839,-1.0677,1.0568;2.1176,-2.4548,-.4586;2.6772,-2.4658,-1.2406;2.2766,-1.5898,-.0232;-1.382,2.5906,-.96;-.7739,1.8829,-1.2846;-1.951,2.8225,-1.6987; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF43 gas 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:.2844,.5622,-1.6302;1.0122,.5772,-.9851;-.1499,-.2933,-1.4693;2.5913,.557,1.1819;-.5474,-2.0262,-.6582;-1.1285,-2.7369,-.9435;-2.1311,1.6629,1.4783;-2.1964,2.38,2.1145;.3715,-2.3822,-.6486;-1.9467,2.0794,.6057;1.9741,.0577,.6397;1.128,-.0498,1.1675;-.3659,-.4311,1.7183;-1.0118,.3087,1.7099;-.6839,-1.0677,1.0568;2.1176,-2.4548,-.4586;2.6772,-2.4658,-1.2406;2.2766,-1.5898,-.0232;-1.382,2.5906,-.96;-.7739,1.8829,-1.2846;-1.951,2.8225,-1.6987; Optimization 7H2O-solo/ CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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/gas/CONF43/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 4 5 5 7 7 7 9 10 11 11 12 13 13 16 16 19 19 2 3 20 11 6 9 8 10 14 16 19 12 18 13 14 15 17 18 20 21 0.9727 0.9728 1.7273 0.9613 0.9614 0.9856 0.9609 0.9843 1.7721 1.7579 1.7412 1.0031 1.8015 1.6372 0.9821 0.9716 0.9617 0.9813 0.9878 0.9609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 8 8 10 5 4 4 12 12 12 14 9 9 17 11 10 10 20 1 1 1 5 7 7 7 9 11 11 11 13 13 13 16 16 16 18 19 19 19 3 20 20 9 10 14 14 16 12 18 18 14 15 15 17 18 18 16 20 21 21 103.7603 108.2987 111.4614 107.423 106.4946 121.7795 108.7206 160.4117 107.4838 125.0778 103.7239 114.9429 102.8422 105.8169 119.3796 99.9308 106.0548 160.4211 106.5448 124.7595 106.5565 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 7 11 7 1 7 11 7 1 10 12 14 20 10 12 14 20 19 13 13 19 19 13 13 19 4 1 1 13 4 1 1 13 -1 -1 -1 -1 -2 -2 -2 -2 170.3405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.9711 172.8535 172.1591 175.059 170.5309 180.8176 179.3123 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 3 3 6 8 8 10 10 8 8 14 14 5 5 4 4 18 18 4 12 9 17 1 1 1 1 5 7 7 7 7 7 7 7 7 9 9 11 11 11 11 11 11 16 16 19 19 19 19 9 13 13 13 13 19 19 19 19 16 16 13 13 13 13 18 18 18 18 10 21 10 21 16 12 15 12 15 20 21 20 21 17 18 14 15 14 15 16 16 11 11 -64.3276 161.1648 47.5471 -86.9605 179.2142 -82.6042 167.3143 40.6986 -69.3829 141.7397 -95.4283 10.7073 133.5393 -105.1937 9.6898 78.6965 -169.3623 -146.1634 -34.2221 170.5236 47.1977 -7.5353 117.1212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00065 0.00092 0.00137 0.00234 0.00350 0.00643 0.00658 0.00835 0.00852 0.01067 0.01328 0.01369 0.01503 0.01559 0.01599 0.01667 0.01783 0.01884 0.02133 0.02232 0.02324 0.02378 0.02523 0.02584 0.02821 0.03252 0.03518 0.04447 0.05159 0.06600 0.07506 0.07660 0.08097 0.09048 0.09712 0.12537 0.14589 0.20947 0.24304 0.40465 0.45226 0.45808 0.45938 0.46365 0.47650 0.48820 0.49123 0.49459 0.54122 0.54254 0.54310 0.54358 0.54403 0.86704 1.17712 3.05375 Angle between quadratic step and forces= 86.90 degrees. 1 2 3 0.00319263 0.00001432 0.00000000 0.00000639 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1.83811 1.83839 3.26418 1.81666 1.81669 1.86244 1.81587 1.86004 3.34877 3.32189 3.29036 1.89555 3.40434 3.09387 1.85598 1.83597 1.81737 1.85444 1.86674 1.81576 1.81096 1.89017 1.94537 1.87488 1.85868 2.12545 1.89753 2.79971 1.87595 2.18302 1.81032 2.00613 1.79493 1.84685 2.08357 1.74412 1.85101 2.79988 1.85956 2.17746 1.85976 2.97300 2.96656 3.01686 3.00474 3.05536 2.97633 3.15586 3.12959 -1.12273 2.81286 0.82985 -1.51775 3.12788 -1.44172 2.92018 0.71032 -1.21096 2.47382 -1.66554 0.18688 2.33070 -1.83598 0.16912 1.37351 -2.95593 -2.55103 -0.59729 2.97620 0.82376 -0.13152 2.04415 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00005 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00003 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00008 0.00008 -0.00020 -0.00010 -0.00003 0.00005 0.00000 -0.00010 0.00006 -0.00003 -0.00001 -0.00012 0.00003 -0.00012 -0.00008 0.00002 0.00005 -0.00018 0.00006 -0.00018 -0.00007 -0.00012 0.00006 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00006 -0.00003 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00003 0.00004 0.00003 0.00003 0.00003 0.00005 0.00005 0.00008 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00046 -0.00002 -0.00001 0.00004 0.00002 0.00009 -0.00089 -0.00087 -0.00052 0.00009 0.00004 -0.00079 0.00011 -0.00006 -0.00003 -0.00006 0.00009 0.00002 -0.00010 0.00012 0.00016 0.00002 -0.00036 -0.00081 -0.00113 -0.00100 0.00001 -0.00041 0.00013 -0.00006 -0.00037 0.00021 0.00175 0.00032 0.00031 -0.00015 0.00040 -0.00273 -0.00027 0.00063 0.00071 0.00003 0.00061 0.00092 0.00010 -0.00148 0.00088 0.00214 0.00587 0.00229 0.00602 0.00313 0.00559 0.00576 0.00278 0.00296 -0.00631 -0.00824 -0.00410 -0.00603 -0.00807 -0.00667 -0.00045 -0.00029 -0.00101 -0.00085 -0.00777 -0.00761 0.00944 0.01168 0.00003 0.00004 -0.00046 -0.00002 -0.00001 0.00004 0.00002 0.00009 -0.00089 -0.00087 -0.00052 0.00009 0.00004 -0.00079 0.00011 -0.00006 -0.00003 -0.00006 0.00009 0.00002 -0.00010 0.00012 0.00016 0.00002 -0.00036 -0.00081 -0.00113 -0.00100 0.00001 -0.00041 0.00013 -0.00006 -0.00037 0.00021 0.00175 0.00032 0.00030 -0.00015 0.00040 -0.00274 -0.00027 0.00063 0.00071 0.00003 0.00061 0.00092 0.00010 -0.00148 0.00088 0.00214 0.00587 0.00229 0.00602 0.00313 0.00559 0.00576 0.00279 0.00296 -0.00631 -0.00823 -0.00410 -0.00603 -0.00807 -0.00667 -0.00045 -0.00029 -0.00101 -0.00085 -0.00777 -0.00761 0.00944 0.01168 1.83813 1.83844 3.26372 1.81664 1.81668 1.86249 1.81589 1.86013 3.34788 3.32102 3.28984 1.89563 3.40437 3.09308 1.85609 1.83591 1.81734 1.85438 1.86683 1.81578 1.81086 1.89029 1.94553 1.87491 1.85832 2.12464 1.89640 2.79871 1.87596 2.18261 1.81045 2.00607 1.79457 1.84706 2.08532 1.74444 1.85131 2.79973 1.85996 2.17473 1.85949 2.97363 2.96727 3.01689 3.00535 3.05627 2.97643 3.15439 3.13047 -1.12059 2.81872 0.83215 -1.51173 3.13101 -1.43613 2.92595 0.71311 -1.20800 2.46752 -1.67377 0.18278 2.32467 -1.84405 0.16245 1.37306 -2.95622 -2.55204 -0.59814 2.96843 0.81615 -0.12208 2.05583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000059 0.011270 0.003194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.854496e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 383.9780120019 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) -0.0175766446 0.000000 0.972684 0.000000 0.972836 1.530581 0.000000 3.637281 2.681384 3.907159 0.000000 2.887279 3.052353 1.954135 4.462105 0.000000 3.654032 3.945592 2.684257 5.404090 0.961353 0.000000 4.087558 4.138471 4.054640 4.859231 4.547722 5.121368 0.000000 4.845758 4.811743 4.917207 5.207283 5.460931 6.055978 0.960918 0.000000 3.104977 3.046621 2.304098 4.113021 0.985562 1.569370 5.210517 6.075189 0.000000 3.504094 3.679995 3.628257 4.821168 4.517906 5.125092 0.984291 1.558614 5.182059 0.000000 2.874361 1.958299 3.013680 0.961336 3.519296 4.465751 4.486924 4.996149 3.190821 4.411491 0.000000 2.985499 2.245023 2.940221 1.584221 3.169616 4.094990 3.694742 4.225167 3.051360 3.781880 1.003081 0.000000 3.552690 3.197497 3.197838 3.163749 2.867887 3.603228 2.749257 3.377906 3.154760 3.168533 2.622622 1.637203 0.000000 3.591725 3.381072 3.348551 3.650057 3.357895 4.041065 1.772091 2.420181 3.836307 2.286654 3.181842 2.236346 0.982142 0.000000 3.288486 3.122803 2.695564 3.658211 1.969403 2.642936 3.119018 3.910669 2.397952 3.420927 2.916484 2.081210 0.971552 1.558422 0.000000 3.719654 3.269892 3.291630 3.462131 2.706636 3.294230 6.225600 6.971871 1.757868 6.181464 2.745846 3.067223 3.873205 4.704521 3.474020 0.000000 3.878985 3.478151 3.572722 3.874667 3.306182 3.826937 6.896254 7.647960 2.381964 6.741571 3.224613 3.746549 4.706971 5.478368 4.304653 0.961713 0.000000 3.344008 2.686960 3.107968 2.481954 2.927198 3.709078 5.679965 6.351148 2.155945 5.629824 1.801497 2.260306 3.370171 4.173912 3.194288 0.981326 1.552384 0.000000 2.709243 3.128333 3.177162 4.950849 4.701265 5.333514 2.714217 3.187581 5.282089 1.741184 4.498656 4.218739 4.163706 3.531662 4.235344 6.160716 6.490221 5.633681 0.000000 1.727331 2.232671 2.271501 4.377950 3.965446 4.645961 3.086005 3.718119 4.461847 2.233188 3.819120 3.655828 3.812913 3.391411 3.767826 5.278168 5.551924 4.791281 0.987835 0.000000 3.179739 3.785710 3.606325 5.836430 5.153923 5.670482 3.386800 3.846695 5.795406 2.421294 5.340327 5.093690 4.977438 4.338255 4.932833 6.778063 7.042537 6.336310 0.960857 1.562055 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:.0636,1.7544,-.0745;-.3066,1.2574,-.8243;-.3029,1.3034,.7056;-1.0607,-.5643,-2.6415;-1.2912,.0029,1.7784;-1.5062,-.0076,2.7153;2.7913,-1.2742,.2343;3.4584,-1.6951,-.3145;-2.1412,.039,1.2809;2.8938,-.3039,.104;-1.1204,-.279,-1.7255;-.6098,-.94,-1.17;.0998,-1.7965,.0313;1.0736,-1.6881,.0979;-.2675,-1.389,.8331;-3.2717,.1077,-.0635;-3.7232,.9341,-.2585;-2.6553,-.0478,-.8111;2.749,1.4092,-.1713;1.7847,1.62,-.1318;3.1985,2.0863,.3413; 1.6827190 0.7791441 0.7128887 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= 2.98D-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 -535.323103998107 -535.323103998 1 5.336085857095e+02 -2.034484927128e+03 5.815928020631e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 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=413068021. 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= 3.09D+01 1.10D+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= 1.58D+00 1.63D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.28D-02 1.37D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.74D-05 7.89D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.67D-08 2.68D-05. 40 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 2.83D-11 5.22D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.54D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 358 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 67.643 -1.214 58.647 0.671 0.239 59.005 73.608 -1.745 68.786 0.161 0.999 72.194 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1552S Mon Apr 24 08:59:21 2023 -19.14216 -19.13691 -19.13662 -19.11976 -19.11820 -19.11731 -19.10960 -1.03843 -1.02617 -1.02084 -1.01553 -1.00872 -0.99767 -0.99227 -0.56642 -0.55369 -0.54299 -0.54027 -0.52865 -0.52589 -0.52114 -0.44705 -0.42388 -0.41562 -0.40854 -0.38310 -0.38190 -0.35992 -0.34015 -0.33573 -0.33173 -0.31994 -0.31835 -0.31189 -0.30711 -0.00271 0.02669 0.03132 0.04860 0.05475 0.09108 0.09587 0.10703 0.11708 0.12782 0.13310 0.13632 0.14377 0.15385 0.16355 0.16996 0.18474 0.19230 0.19651 0.20025 0.20673 0.21693 0.21961 0.22437 0.22852 0.24259 0.25286 0.25860 0.26199 0.26935 0.27369 0.28465 0.29719 0.30024 0.31294 0.32550 0.32783 0.34215 0.38660 0.41600 0.44358 0.49259 0.49625 0.49965 0.50944 0.52240 0.54726 0.55199 0.56920 0.57592 0.58413 0.59017 0.61100 0.61537 0.62131 0.66033 0.91796 0.92806 0.94692 0.95958 0.97346 0.97493 0.98958 1.00062 1.00172 1.01215 1.03048 1.03600 1.04941 1.05225 1.07181 1.07918 1.08558 1.08772 1.09863 1.12540 1.13144 1.20606 1.23468 1.25941 1.26491 1.27787 1.28562 1.29874 1.31374 1.32040 1.33801 1.36393 1.36631 1.37856 1.39255 1.41705 1.43058 1.46198 1.46803 1.48174 1.51529 1.54967 1.56065 1.58401 1.60901 1.62112 1.64023 1.66729 1.68498 1.71196 1.72998 1.75537 1.78267 1.79618 1.84197 1.85794 2.00238 2.02076 2.02444 2.03051 2.04366 2.14889 2.19886 2.25148 2.29145 2.30615 2.31660 2.32481 2.36748 2.39757 2.46649 2.47863 2.49212 2.49927 2.50404 2.61457 2.62844 2.66562 2.68999 2.70859 2.74775 2.77280 2.79040 2.82708 3.06091 3.06723 3.09857 3.10714 3.11127 3.12356 3.13844 3.14315 3.14849 3.15605 3.16589 3.17761 3.18381 3.21249 3.30122 3.30448 3.30974 3.31636 3.31913 3.34146 3.40249 3.67019 3.67566 3.68736 3.70857 3.71420 3.75355 3.76357 3.88712 3.89579 3.90197 3.91917 3.92642 3.93958 3.94521 4.96570 4.97496 4.98156 4.99464 5.00856 5.01127 5.05272 5.35768 5.38665 5.39062 5.39625 5.40871 5.43471 5.48565 5.62426 5.64400 5.65607 5.66897 5.67615 5.69640 5.72086 49.85922 49.87742 49.88194 49.89799 49.92033 49.93737 49.96407 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 -0.622356 0.323867 0.336918 0.307407 -0.719500 0.311392 -0.690067 0.267503 0.379916 0.410234 -0.735966 0.374961 -0.648444 0.411903 0.306172 -0.622417 0.263579 0.360227 -0.698522 0.410047 0.273145 -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 0.038429 -0.028192 -0.012330 -0.053598 0.069632 0.001389 -0.015331 0.00000 -2.64601584e-01 5.07344083e-01 -4.37276395e-02 6.76433902e+01 -1.21436057e+00 5.86467518e+01 6.70815944e-01 2.39122895e-01 5.90050365e+01 -3.2593 -0.0010 0.0004 0.0006 1.3385 4.6254 44.3386 46.7382 53.0821 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 44.3379 46.7381 53.0820 70.4274 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-0.446496 19 0.578932e+00 -0.237373 -0.546570 20 0.549833e+00 -0.259769 -0.598140 21 0.420538e+00 -0.376194 -0.866220 22 0.388708e+00 -0.410377 -0.944927 23 0.375706e+00 -0.425152 -0.978948 24 0.330508e+00 -0.480818 -1.107124 25 0.328261e+00 -0.483781 -1.113946 26 0.269084e+00 -0.570113 -1.312733 27 0.248620e+00 -0.604465 -1.391831 0.159346e+07 6.202341 14.281419 1 0.519158e+01 0.715299 1.647037 2 0.495252e+01 0.694827 1.599897 3 0.442518e+01 0.645931 1.487311 4 0.347065e+01 0.540411 1.244342 5 0.313299e+01 0.495959 1.141988 6 0.241389e+01 0.382718 0.881240 7 0.196077e+01 0.292427 0.673337 8 0.178977e+01 0.252798 0.582089 9 0.165095e+01 0.217735 0.501352 10 0.156844e+01 0.195468 0.450083 11 0.151769e+01 0.181184 0.417193 12 0.145990e+01 0.164322 0.378365 13 0.143321e+01 0.156311 0.359920 14 0.141774e+01 0.151595 0.349061 15 0.139473e+01 0.144491 0.332704 16 0.135851e+01 0.133063 0.306389 17 0.135417e+01 0.131672 0.303186 18 0.131205e+01 0.117951 0.271592 19 0.126496e+01 0.102076 0.235040 20 0.124318e+01 0.094534 0.217673 21 0.115334e+01 0.061957 0.142662 22 0.113332e+01 0.054352 0.125151 23 0.112542e+01 0.051316 0.118160 24 0.109936e+01 0.041141 0.094731 25 0.109813e+01 0.040652 0.093606 26 0.106781e+01 0.028493 0.065608 27 0.105840e+01 0.024650 0.056759 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.897723e+06 5.953142 13.707617 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6726 1.2895 -0.1111 1.4586 -39.6259 -51.7899 -35.6940 -4.2812 -0.8710 5.2042 2.7440 -9.4199 6.6759 -4.2812 -0.8710 5.2042 21.3543 8.2475 2.1230 12.3650 22.3626 -2.1939 -21.9297 -5.0163 -0.0958 14.4407 -1094.5841 -492.2163 -181.7307 -99.6527 -0.4619 9.9841 17.0295 -18.5649 19.0262 -204.0608 -242.4673 -124.9023 42.6490 6.3187 4.6805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.323104 1.787E-9 1.525E-5 0.1760716 0.1929647 -535.1301393 -535.1291951 -535.1902982 2.6125406,0.4012394,-3.0137801,0.079681,2.5816388,7.0525338 C01 [X(H14O7)] 0.2776938 -0.041068 -0.5005234 -0.7714827 0.1187729 0.0019627 0.135542 -0.8391444 -0.0486948 0.0196539 -0.0472476 -0.6589714 0.4097206 -0.0366372 0.1209647 0.0058324 0.2606721 -0.0073549 0.1094872 -0.0436561 0.451799 0.2960183 0.1096021 -0.0277204 0.0484125 0.5307837 -0.050178 -0.0187704 -0.0293129 0.3069663 0.2967507 -0.0046499 0.0128572 -0.0268154 0.2840464 -0.0445774 -0.0487541 -0.0697391 0.2205252 -0.8797092 -0.0155666 0.000251 0.0630474 -0.630528 0.033954 0.0161693 0.0229937 -0.7129904 0.2940691 0.0168548 -0.0005621 -0.0403475 0.1978576 -0.045976 -0.0139944 -0.0316759 0.3148372 -0.7916502 0.1621627 0.0798615 0.1282096 -0.5951605 0.1388241 0.0649528 0.1015518 -0.8451232 0.340197 -0.010015 -0.0123377 0.0184891 0.1678915 -0.0575262 -0.0102157 -0.0031203 0.2801378 0.8695256 -0.0730372 0.032933 -0.0579955 0.2457966 -0.0137502 0.0284945 -0.0238242 0.2778091 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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:.2844,.5622,-1.6302;1.0122,.5772,-.9851;-.1499,-.2933,-1.4693;2.5913,.557,1.1819;-.5474,-2.0262,-.6582;-1.1285,-2.7369,-.9435;-2.1311,1.6629,1.4783;-2.1964,2.38,2.1145;.3715,-2.3822,-.6486;-1.9467,2.0794,.6057;1.9741,.0577,.6397;1.128,-.0498,1.1675;-.3659,-.4311,1.7183;-1.0118,.3087,1.7099;-.6839,-1.0677,1.0568;2.1176,-2.4548,-.4586;2.6772,-2.4658,-1.2406;2.2766,-1.5898,-.0232;-1.382,2.5906,-.96;-.7739,1.8829,-1.2846;-1.951,2.8225,-1.6987; 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 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:.2844,.5622,-1.6302;1.0122,.5772,-.9851;-.1499,-.2933,-1.4693;2.5913,.557,1.1819;-.5474,-2.0262,-.6582;-1.1285,-2.7369,-.9435;-2.1311,1.6629,1.4783;-2.1964,2.38,2.1145;.3715,-2.3822,-.6486;-1.9467,2.0794,.6057;1.9741,.0577,.6397;1.128,-.0498,1.1675;-.3659,-.4311,1.7183;-1.0118,.3087,1.7099;-.6839,-1.0677,1.0568;2.1176,-2.4548,-.4586;2.6772,-2.4658,-1.2406;2.2766,-1.5898,-.0232;-1.382,2.5906,-.96;-.7739,1.8829,-1.2846;-1.951,2.8225,-1.6987; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 35 383.9780120019 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) -0.0175766446 0.000000 0.972684 0.000000 0.972836 1.530581 0.000000 3.637281 2.681384 3.907159 0.000000 2.887279 3.052353 1.954135 4.462105 0.000000 3.654032 3.945592 2.684257 5.404090 0.961353 0.000000 4.087558 4.138471 4.054640 4.859231 4.547722 5.121368 0.000000 4.845758 4.811743 4.917207 5.207283 5.460931 6.055978 0.960918 0.000000 3.104977 3.046621 2.304098 4.113021 0.985562 1.569370 5.210517 6.075189 0.000000 3.504094 3.679995 3.628257 4.821168 4.517906 5.125092 0.984291 1.558614 5.182059 0.000000 2.874361 1.958299 3.013680 0.961336 3.519296 4.465751 4.486924 4.996149 3.190821 4.411491 0.000000 2.985499 2.245023 2.940221 1.584221 3.169616 4.094990 3.694742 4.225167 3.051360 3.781880 1.003081 0.000000 3.552690 3.197497 3.197838 3.163749 2.867887 3.603228 2.749257 3.377906 3.154760 3.168533 2.622622 1.637203 0.000000 3.591725 3.381072 3.348551 3.650057 3.357895 4.041065 1.772091 2.420181 3.836307 2.286654 3.181842 2.236346 0.982142 0.000000 3.288486 3.122803 2.695564 3.658211 1.969403 2.642936 3.119018 3.910669 2.397952 3.420927 2.916484 2.081210 0.971552 1.558422 0.000000 3.719654 3.269892 3.291630 3.462131 2.706636 3.294230 6.225600 6.971871 1.757868 6.181464 2.745846 3.067223 3.873205 4.704521 3.474020 0.000000 3.878985 3.478151 3.572722 3.874667 3.306182 3.826937 6.896254 7.647960 2.381964 6.741571 3.224613 3.746549 4.706971 5.478368 4.304653 0.961713 0.000000 3.344008 2.686960 3.107968 2.481954 2.927198 3.709078 5.679965 6.351148 2.155945 5.629824 1.801497 2.260306 3.370171 4.173912 3.194288 0.981326 1.552384 0.000000 2.709243 3.128333 3.177162 4.950849 4.701265 5.333514 2.714217 3.187581 5.282089 1.741184 4.498656 4.218739 4.163706 3.531662 4.235344 6.160716 6.490221 5.633681 0.000000 1.727331 2.232671 2.271501 4.377950 3.965446 4.645961 3.086005 3.718119 4.461847 2.233188 3.819120 3.655828 3.812913 3.391411 3.767826 5.278168 5.551924 4.791281 0.987835 0.000000 3.179739 3.785710 3.606325 5.836430 5.153923 5.670482 3.386800 3.846695 5.795406 2.421294 5.340327 5.093690 4.977438 4.338255 4.932833 6.778063 7.042537 6.336310 0.960857 1.562055 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:.0636,1.7544,-.0745;-.3066,1.2574,-.8243;-.3029,1.3034,.7056;-1.0607,-.5643,-2.6415;-1.2912,.0029,1.7784;-1.5062,-.0076,2.7153;2.7913,-1.2742,.2343;3.4584,-1.6951,-.3145;-2.1412,.039,1.2809;2.8938,-.3039,.104;-1.1204,-.279,-1.7255;-.6098,-.94,-1.17;.0998,-1.7965,.0313;1.0736,-1.6881,.0979;-.2675,-1.389,.8331;-3.2717,.1077,-.0635;-3.7232,.9341,-.2585;-2.6553,-.0478,-.8111;2.749,1.4092,-.1713;1.7847,1.62,-.1318;3.1985,2.0863,.3413; 1.6827190 0.7791441 0.7128887 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= 2.98D-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 -535.323103998100 -535.323103998 1 5.336085897790e+02 -2.034484929014e+03 5.815927998796e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT30S Mon Apr 24 08:59:25 2023 -19.14216 -19.13691 -19.13662 -19.11976 -19.11820 -19.11731 -19.10960 -1.03843 -1.02617 -1.02084 -1.01553 -1.00872 -0.99767 -0.99227 -0.56642 -0.55369 -0.54299 -0.54027 -0.52865 -0.52589 -0.52114 -0.44705 -0.42388 -0.41562 -0.40854 -0.38310 -0.38190 -0.35992 -0.34015 -0.33573 -0.33173 -0.31994 -0.31835 -0.31189 -0.30711 -0.00271 0.02669 0.03132 0.04860 0.05475 0.09108 0.09587 0.10703 0.11708 0.12782 0.13310 0.13632 0.14377 0.15385 0.16355 0.16996 0.18474 0.19230 0.19651 0.20025 0.20673 0.21693 0.21961 0.22437 0.22852 0.24259 0.25286 0.25860 0.26199 0.26935 0.27369 0.28465 0.29719 0.30024 0.31294 0.32550 0.32783 0.34215 0.38660 0.41600 0.44358 0.49259 0.49625 0.49965 0.50944 0.52240 0.54726 0.55199 0.56920 0.57592 0.58413 0.59017 0.61100 0.61537 0.62131 0.66033 0.91796 0.92806 0.94692 0.95958 0.97346 0.97493 0.98958 1.00062 1.00172 1.01215 1.03047 1.03600 1.04941 1.05225 1.07181 1.07918 1.08558 1.08772 1.09863 1.12540 1.13144 1.20606 1.23468 1.25941 1.26491 1.27787 1.28562 1.29874 1.31374 1.32040 1.33801 1.36393 1.36631 1.37856 1.39255 1.41705 1.43058 1.46198 1.46803 1.48174 1.51529 1.54967 1.56065 1.58401 1.60901 1.62112 1.64023 1.66729 1.68498 1.71196 1.72998 1.75537 1.78267 1.79618 1.84197 1.85794 2.00238 2.02076 2.02444 2.03051 2.04366 2.14889 2.19886 2.25148 2.29145 2.30615 2.31660 2.32481 2.36748 2.39757 2.46649 2.47863 2.49212 2.49927 2.50404 2.61457 2.62844 2.66562 2.68999 2.70859 2.74775 2.77280 2.79040 2.82708 3.06091 3.06723 3.09857 3.10714 3.11127 3.12356 3.13844 3.14315 3.14849 3.15605 3.16589 3.17761 3.18381 3.21249 3.30122 3.30448 3.30974 3.31636 3.31913 3.34146 3.40249 3.67019 3.67566 3.68736 3.70857 3.71420 3.75355 3.76357 3.88712 3.89579 3.90197 3.91917 3.92642 3.93958 3.94521 4.96570 4.97496 4.98156 4.99464 5.00856 5.01127 5.05272 5.35768 5.38665 5.39062 5.39625 5.40871 5.43471 5.48565 5.62426 5.64400 5.65607 5.66897 5.67615 5.69640 5.72086 49.85922 49.87742 49.88194 49.89799 49.92033 49.93737 49.96407 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 -0.622356 0.323867 0.336918 0.307407 -0.719500 0.311392 -0.690067 0.267503 0.379916 0.410234 -0.735966 0.374961 -0.648444 0.411903 0.306172 -0.622417 0.263579 0.360227 -0.698522 0.410047 0.273145 -0.00000 -0.6726 1.2895 -0.1111 1.4586 -39.6259 -51.7899 -35.6940 -4.2812 -0.8710 5.2042 2.7440 -9.4199 6.6759 -4.2812 -0.8710 5.2042 21.3542 8.2475 2.1230 12.3650 22.3626 -2.1939 -21.9297 -5.0163 -0.0959 14.4407 -1094.5841 -492.2163 -181.7306 -99.6527 -0.4619 9.9841 17.0295 -18.5649 19.0262 -204.0608 -242.4673 -124.9023 42.6490 6.3187 4.6805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.323104 RMSD=1.604e-09 Dipole=0.2776937,-0.0410682,-0.5005232 Quadrupole=2.6125399,0.4012403,-3.0137802,0.0796812,2.5816396,7.0525338 PG=C01 [X(H14O7)] 0 0.2843588164 0.5622184729 -1.6301677434 0 1.0122000183 0.5771989553 -0.9850815768 0 -0.1498628087 -0.2933384855 -1.4692856731 0 2.5913454579 0.5569571504 1.181877381 0 -0.5474257223 -2.026179375 -0.6582053492 0 -1.1285215248 -2.7369046681 -0.9435051938 0 -2.1310640095 1.6629085189 1.4782633098 0 -2.1963874537 2.3800128944 2.114547252 0 0.371524705 -2.3822260973 -0.6485712567 0 -1.9466898781 2.0794313902 0.6057134707 0 1.9741354821 0.057741408 0.6396580563 0 1.1279756604 -0.0497542109 1.1675110212 0 -0.365896114 -0.4311284261 1.7182704204 0 -1.011771626 0.3087217679 1.7099330649 0 -0.6839036318 -1.0677296153 1.0568152017 0 2.1175883897 -2.4548162388 -0.4585880932 0 2.6772212789 -2.4658149943 -1.2406251205 0 2.2765629213 -1.589828983 -0.0232442349 0 -1.3820079829 2.5905569253 -0.9600467623 0 -0.7739120572 1.8829324337 -1.2845536236 0 -1.9510293111 2.8225465558 -1.6987224893 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 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:.2844,.5622,-1.6302;1.0122,.5772,-.9851;-.1499,-.2933,-1.4693;2.5913,.557,1.1819;-.5474,-2.0262,-.6582;-1.1285,-2.7369,-.9435;-2.1311,1.6629,1.4783;-2.1964,2.38,2.1145;.3715,-2.3822,-.6486;-1.9467,2.0794,.6057;1.9741,.0577,.6397;1.128,-.0498,1.1675;-.3659,-.4311,1.7183;-1.0118,.3087,1.7099;-.6839,-1.0677,1.0568;2.1176,-2.4548,-.4586;2.6772,-2.4658,-1.2406;2.2766,-1.5898,-.0232;-1.382,2.5906,-.96;-.7739,1.8829,-1.2846;-1.951,2.8225,-1.6987; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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/ CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 35 383.9780120019 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) -0.0175766446 0.000000 0.972684 0.000000 0.972836 1.530581 0.000000 3.637281 2.681384 3.907159 0.000000 2.887279 3.052353 1.954135 4.462105 0.000000 3.654032 3.945592 2.684257 5.404090 0.961353 0.000000 4.087558 4.138471 4.054640 4.859231 4.547722 5.121368 0.000000 4.845758 4.811743 4.917207 5.207283 5.460931 6.055978 0.960918 0.000000 3.104977 3.046621 2.304098 4.113021 0.985562 1.569370 5.210517 6.075189 0.000000 3.504094 3.679995 3.628257 4.821168 4.517906 5.125092 0.984291 1.558614 5.182059 0.000000 2.874361 1.958299 3.013680 0.961336 3.519296 4.465751 4.486924 4.996149 3.190821 4.411491 0.000000 2.985499 2.245023 2.940221 1.584221 3.169616 4.094990 3.694742 4.225167 3.051360 3.781880 1.003081 0.000000 3.552690 3.197497 3.197838 3.163749 2.867887 3.603228 2.749257 3.377906 3.154760 3.168533 2.622622 1.637203 0.000000 3.591725 3.381072 3.348551 3.650057 3.357895 4.041065 1.772091 2.420181 3.836307 2.286654 3.181842 2.236346 0.982142 0.000000 3.288486 3.122803 2.695564 3.658211 1.969403 2.642936 3.119018 3.910669 2.397952 3.420927 2.916484 2.081210 0.971552 1.558422 0.000000 3.719654 3.269892 3.291630 3.462131 2.706636 3.294230 6.225600 6.971871 1.757868 6.181464 2.745846 3.067223 3.873205 4.704521 3.474020 0.000000 3.878985 3.478151 3.572722 3.874667 3.306182 3.826937 6.896254 7.647960 2.381964 6.741571 3.224613 3.746549 4.706971 5.478368 4.304653 0.961713 0.000000 3.344008 2.686960 3.107968 2.481954 2.927198 3.709078 5.679965 6.351148 2.155945 5.629824 1.801497 2.260306 3.370171 4.173912 3.194288 0.981326 1.552384 0.000000 2.709243 3.128333 3.177162 4.950849 4.701265 5.333514 2.714217 3.187581 5.282089 1.741184 4.498656 4.218739 4.163706 3.531662 4.235344 6.160716 6.490221 5.633681 0.000000 1.727331 2.232671 2.271501 4.377950 3.965446 4.645961 3.086005 3.718119 4.461847 2.233188 3.819120 3.655828 3.812913 3.391411 3.767826 5.278168 5.551924 4.791281 0.987835 0.000000 3.179739 3.785710 3.606325 5.836430 5.153923 5.670482 3.386800 3.846695 5.795406 2.421294 5.340327 5.093690 4.977438 4.338255 4.932833 6.778063 7.042537 6.336310 0.960857 1.562055 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:.0636,1.7544,-.0745;-.3066,1.2574,-.8243;-.3029,1.3034,.7056;-1.0607,-.5643,-2.6415;-1.2912,.0029,1.7784;-1.5062,-.0076,2.7153;2.7913,-1.2742,.2343;3.4584,-1.6951,-.3145;-2.1412,.039,1.2809;2.8938,-.3039,.104;-1.1204,-.279,-1.7255;-.6098,-.94,-1.17;.0998,-1.7965,.0313;1.0736,-1.6881,.0979;-.2675,-1.389,.8331;-3.2717,.1077,-.0635;-3.7232,.9341,-.2585;-2.6553,-.0478,-.8111;2.749,1.4092,-.1713;1.7847,1.62,-.1318;3.1985,2.0863,.3413; 1.6827190 0.7791441 0.7128887 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= 2.98D-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 -535.323103998099 -535.323103998 1 5.336085897790e+02 -2.034484929014e+03 5.815927998796e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 7.4542 166.33 0.0364 0.000 34 36 -0.11527 35 36 0.68475 -535.049166939 2 Singlet-A 7.5730 163.72 0.0206 0.000 32 36 0.14098 33 36 -0.16508 34 36 0.64305 34 37 -0.10424 3 Singlet-A 7.7596 159.78 0.0255 0.000 32 36 -0.30753 33 36 0.53738 33 37 -0.13700 34 36 0.15023 34 37 -0.17999 35 37 -0.10536 4 Singlet-A 7.8523 157.89 0.0793 0.000 32 36 0.54119 32 37 -0.19921 33 36 0.30974 33 37 -0.13555 35 37 -0.11503 5 Singlet-A 7.9026 156.89 0.0098 0.000 31 36 0.64777 31 37 0.16370 6 Singlet-A 8.0642 153.75 0.0570 0.000 29 36 -0.23702 30 36 0.61100 30 38 -0.19407 7 Singlet-A 8.1310 152.48 0.1220 0.000 29 36 0.60137 29 37 0.11543 29 38 0.13685 30 36 0.22427 31 38 -0.12113 8 Singlet-A 8.2452 150.37 0.0037 0.000 33 36 0.23547 33 37 0.19061 33 40 -0.12372 34 36 0.15663 34 37 0.30629 35 36 0.10254 35 37 0.46164 35 40 -0.14066 9 Singlet-A 8.3279 148.88 0.0077 0.000 32 36 -0.24134 32 37 -0.21758 32 39 0.10386 34 36 0.12861 34 37 0.44071 34 39 -0.11004 34 40 0.11606 35 37 -0.33823 10 Singlet-A 8.4022 147.56 0.0115 0.000 33 37 -0.10025 33 38 -0.11748 35 37 0.10573 35 38 0.66491 11 Singlet-A 8.4792 146.22 0.0229 0.000 32 36 0.13467 32 37 0.32921 33 36 0.10521 33 37 0.39170 33 40 -0.13828 34 37 0.10325 34 40 -0.11392 35 37 -0.32908 35 38 0.13620 12 Singlet-A 8.5873 144.38 0.0090 0.000 32 37 0.32320 33 37 -0.33252 33 38 -0.12581 34 37 0.25976 34 38 0.39445 13 Singlet-A 8.6206 143.82 0.0135 0.000 30 36 -0.10515 32 37 -0.30793 32 38 0.19181 33 37 0.24157 33 38 -0.17173 34 37 -0.14044 34 38 0.47518 14 Singlet-A 8.8082 140.76 0.0074 0.000 28 36 0.47286 31 38 0.15384 33 38 0.32918 34 38 0.18901 35 38 0.12571 15 Singlet-A 8.8671 139.82 0.0040 0.000 28 36 -0.35906 29 38 -0.11820 31 37 0.16686 32 38 -0.17770 33 38 0.43872 34 38 0.19265 35 39 -0.10890 16 Singlet-A 8.9062 139.21 0.0018 0.000 28 36 -0.18559 29 36 0.14449 30 38 -0.16374 31 36 0.13913 31 37 -0.27146 31 38 0.28196 31 39 -0.26557 32 38 0.11271 32 40 -0.10273 33 38 0.12017 34 39 -0.14124 34 40 0.13437 35 39 0.21936 17 Singlet-A 8.9327 138.80 0.0037 0.000 28 36 -0.12788 30 36 0.17319 30 37 0.16382 30 38 0.48867 30 39 0.19676 31 37 -0.16289 31 39 -0.11420 32 38 -0.13294 33 38 -0.10246 34 38 0.10063 34 39 -0.14321 18 Singlet-A 8.9412 138.67 0.0060 0.000 28 36 0.10224 30 38 0.12423 31 37 0.11303 31 39 0.10750 32 37 0.21000 32 38 0.40017 32 40 -0.16658 33 37 0.11152 33 38 0.17610 34 39 -0.16844 34 40 0.29013 19 Singlet-A 8.9598 138.38 0.0177 0.000 29 36 0.13414 29 37 -0.11898 29 38 -0.25976 29 39 0.10724 31 36 -0.10694 31 37 0.29755 31 38 0.40930 33 38 -0.22678 34 40 0.10938 35 40 0.10565 20 Singlet-A 8.9671 138.27 0.0070 0.000 29 38 0.10331 30 38 -0.12145 31 37 -0.18491 32 38 -0.11754 33 37 0.12160 33 40 0.21719 34 37 0.10730 34 40 0.14534 35 39 -0.31868 35 40 0.40658 PT1461.800S Mon Apr 24 09:02:30 2023 -19.14216 -19.13691 -19.13662 -19.11976 -19.11820 -19.11731 -19.10960 -1.03843 -1.02617 -1.02084 -1.01553 -1.00872 -0.99767 -0.99227 -0.56642 -0.55369 -0.54299 -0.54027 -0.52865 -0.52589 -0.52114 -0.44705 -0.42388 -0.41562 -0.40854 -0.38310 -0.38190 -0.35992 -0.34015 -0.33573 -0.33173 -0.31994 -0.31835 -0.31189 -0.30711 -0.00271 0.02669 0.03132 0.04860 0.05475 0.09108 0.09587 0.10703 0.11708 0.12782 0.13310 0.13632 0.14377 0.15385 0.16355 0.16996 0.18474 0.19230 0.19651 0.20025 0.20673 0.21693 0.21961 0.22437 0.22852 0.24259 0.25286 0.25860 0.26199 0.26935 0.27369 0.28465 0.29719 0.30024 0.31294 0.32550 0.32783 0.34215 0.38660 0.41600 0.44358 0.49259 0.49625 0.49965 0.50944 0.52240 0.54726 0.55199 0.56920 0.57592 0.58413 0.59017 0.61100 0.61537 0.62131 0.66033 0.91796 0.92806 0.94692 0.95958 0.97346 0.97493 0.98958 1.00062 1.00172 1.01215 1.03047 1.03600 1.04941 1.05225 1.07181 1.07918 1.08558 1.08772 1.09863 1.12540 1.13144 1.20606 1.23468 1.25941 1.26491 1.27787 1.28562 1.29874 1.31374 1.32040 1.33801 1.36393 1.36631 1.37856 1.39255 1.41705 1.43058 1.46198 1.46803 1.48174 1.51529 1.54967 1.56065 1.58401 1.60901 1.62112 1.64023 1.66729 1.68498 1.71196 1.72998 1.75537 1.78267 1.79618 1.84197 1.85794 2.00238 2.02076 2.02444 2.03051 2.04366 2.14889 2.19886 2.25148 2.29145 2.30615 2.31660 2.32481 2.36748 2.39757 2.46649 2.47863 2.49212 2.49927 2.50404 2.61457 2.62844 2.66562 2.68999 2.70859 2.74775 2.77280 2.79040 2.82708 3.06091 3.06723 3.09857 3.10714 3.11127 3.12356 3.13844 3.14315 3.14849 3.15605 3.16589 3.17761 3.18381 3.21249 3.30122 3.30448 3.30974 3.31636 3.31913 3.34146 3.40249 3.67019 3.67566 3.68736 3.70857 3.71420 3.75355 3.76357 3.88712 3.89579 3.90197 3.91917 3.92642 3.93958 3.94521 4.96570 4.97496 4.98156 4.99464 5.00856 5.01127 5.05272 5.35768 5.38665 5.39062 5.39625 5.40871 5.43471 5.48565 5.62426 5.64400 5.65607 5.66897 5.67615 5.69640 5.72086 49.85922 49.87742 49.88194 49.89799 49.92033 49.93737 49.96407 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 -0.622356 0.323867 0.336918 0.307407 -0.719500 0.311392 -0.690067 0.267503 0.379916 0.410234 -0.735966 0.374961 -0.648444 0.411903 0.306172 -0.622417 0.263579 0.360227 -0.698522 0.410047 0.273145 -0.00000 -0.6726 1.2895 -0.1111 1.4586 -39.6259 -51.7899 -35.6940 -4.2812 -0.8710 5.2042 2.7440 -9.4199 6.6759 -4.2812 -0.8710 5.2042 21.3542 8.2475 2.1230 12.3650 22.3626 -2.1939 -21.9297 -5.0163 -0.0959 14.4407 -1094.5841 -492.2163 -181.7306 -99.6527 -0.4619 9.9841 17.0295 -18.5649 19.0262 -204.0608 -242.4673 -124.9023 42.6490 6.3187 4.6805 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.323104 RMSD=1.604e-09 PG=C01 [X(H14O7)] 0 0.2843588164 0.5622184729 -1.6301677434 0 1.0122000183 0.5771989553 -0.9850815768 0 -0.1498628087 -0.2933384855 -1.4692856731 0 2.5913454579 0.5569571504 1.181877381 0 -0.5474257223 -2.026179375 -0.6582053492 0 -1.1285215248 -2.7369046681 -0.9435051938 0 -2.1310640095 1.6629085189 1.4782633098 0 -2.1963874537 2.3800128944 2.114547252 0 0.371524705 -2.3822260973 -0.6485712567 0 -1.9466898781 2.0794313902 0.6057134707 0 1.9741354821 0.057741408 0.6396580563 0 1.1279756604 -0.0497542109 1.1675110212 0 -0.365896114 -0.4311284261 1.7182704204 0 -1.011771626 0.3087217679 1.7099330649 0 -0.6839036318 -1.0677296153 1.0568152017 0 2.1175883897 -2.4548162388 -0.4585880932 0 2.6772212789 -2.4658149943 -1.2406251205 0 2.2765629213 -1.589828983 -0.0232442349 0 -1.3820079829 2.5905569253 -0.9600467623 0 -0.7739120572 1.8829324337 -1.2845536236 0 -1.9510293111 2.8225465558 -1.6987224893 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 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:.2844,.5622,-1.6302;1.0122,.5772,-.9851;-.1499,-.2933,-1.4693;2.5913,.557,1.1819;-.5474,-2.0262,-.6582;-1.1285,-2.7369,-.9435;-2.1311,1.6629,1.4783;-2.1964,2.38,2.1145;.3715,-2.3822,-.6486;-1.9467,2.0794,.6057;1.9741,.0577,.6397;1.128,-.0498,1.1675;-.3659,-.4311,1.7183;-1.0118,.3087,1.7099;-.6839,-1.0677,1.0568;2.1176,-2.4548,-.4586;2.6772,-2.4658,-1.2406;2.2766,-1.5898,-.0232;-1.382,2.5906,-.96;-.7739,1.8829,-1.2846;-1.951,2.8225,-1.6987; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF43 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 35 383.9780120019 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) -0.0175766446 0.000000 0.972684 0.000000 0.972836 1.530581 0.000000 3.637281 2.681384 3.907159 0.000000 2.887279 3.052353 1.954135 4.462105 0.000000 3.654032 3.945592 2.684257 5.404090 0.961353 0.000000 4.087558 4.138471 4.054640 4.859231 4.547722 5.121368 0.000000 4.845758 4.811743 4.917207 5.207283 5.460931 6.055978 0.960918 0.000000 3.104977 3.046621 2.304098 4.113021 0.985562 1.569370 5.210517 6.075189 0.000000 3.504094 3.679995 3.628257 4.821168 4.517906 5.125092 0.984291 1.558614 5.182059 0.000000 2.874361 1.958299 3.013680 0.961336 3.519296 4.465751 4.486924 4.996149 3.190821 4.411491 0.000000 2.985499 2.245023 2.940221 1.584221 3.169616 4.094990 3.694742 4.225167 3.051360 3.781880 1.003081 0.000000 3.552690 3.197497 3.197838 3.163749 2.867887 3.603228 2.749257 3.377906 3.154760 3.168533 2.622622 1.637203 0.000000 3.591725 3.381072 3.348551 3.650057 3.357895 4.041065 1.772091 2.420181 3.836307 2.286654 3.181842 2.236346 0.982142 0.000000 3.288486 3.122803 2.695564 3.658211 1.969403 2.642936 3.119018 3.910669 2.397952 3.420927 2.916484 2.081210 0.971552 1.558422 0.000000 3.719654 3.269892 3.291630 3.462131 2.706636 3.294230 6.225600 6.971871 1.757868 6.181464 2.745846 3.067223 3.873205 4.704521 3.474020 0.000000 3.878985 3.478151 3.572722 3.874667 3.306182 3.826937 6.896254 7.647960 2.381964 6.741571 3.224613 3.746549 4.706971 5.478368 4.304653 0.961713 0.000000 3.344008 2.686960 3.107968 2.481954 2.927198 3.709078 5.679965 6.351148 2.155945 5.629824 1.801497 2.260306 3.370171 4.173912 3.194288 0.981326 1.552384 0.000000 2.709243 3.128333 3.177162 4.950849 4.701265 5.333514 2.714217 3.187581 5.282089 1.741184 4.498656 4.218739 4.163706 3.531662 4.235344 6.160716 6.490221 5.633681 0.000000 1.727331 2.232671 2.271501 4.377950 3.965446 4.645961 3.086005 3.718119 4.461847 2.233188 3.819120 3.655828 3.812913 3.391411 3.767826 5.278168 5.551924 4.791281 0.987835 0.000000 3.179739 3.785710 3.606325 5.836430 5.153923 5.670482 3.386800 3.846695 5.795406 2.421294 5.340327 5.093690 4.977438 4.338255 4.932833 6.778063 7.042537 6.336310 0.960857 1.562055 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:.0636,1.7544,-.0745;-.3066,1.2574,-.8243;-.3029,1.3034,.7056;-1.0607,-.5643,-2.6415;-1.2912,.0029,1.7784;-1.5062,-.0076,2.7153;2.7913,-1.2742,.2343;3.4584,-1.6951,-.3145;-2.1412,.039,1.2809;2.8938,-.3039,.104;-1.1204,-.279,-1.7255;-.6098,-.94,-1.17;.0998,-1.7965,.0313;1.0736,-1.6881,.0979;-.2675,-1.389,.8331;-3.2717,.1077,-.0635;-3.7232,.9341,-.2585;-2.6553,-.0478,-.8111;2.749,1.4092,-.1713;1.7847,1.62,-.1318;3.1985,2.0863,.3413; 1.6827190 0.7791441 0.7128887 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= 1.81D-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 -535.328800583543 -535.344702851617 -0.015902268074 -535.344802546590 -0.000099694973 -535.344853934507 -0.000051387918 -535.344866823022 -0.000012888515 -535.344867004512 -0.000000181490 -535.344867050966 -0.000000046454 -535.344867054781 -0.000000003815 -535.344867054829 -0.000000000048 -535.344867055 9 5.335494879397e+02 -2.034552665755e+03 5.816978754032e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT478.800S Mon Apr 24 09:03:30 2023 -19.14062 -19.13581 -19.13523 -19.11890 -19.11766 -19.11646 -19.10925 -1.03604 -1.02368 -1.01867 -1.01341 -1.00682 -0.99555 -0.99051 -0.56387 -0.55101 -0.54070 -0.53812 -0.52664 -0.52405 -0.51938 -0.44631 -0.42357 -0.41450 -0.40844 -0.38293 -0.38173 -0.36019 -0.33937 -0.33473 -0.33134 -0.31959 -0.31815 -0.31175 -0.30728 -0.00323 0.02575 0.03017 0.04773 0.05368 0.09033 0.09465 0.10696 0.11673 0.12696 0.13237 0.13558 0.14327 0.15371 0.16246 0.16857 0.18443 0.18962 0.19246 0.19664 0.20320 0.21398 0.21772 0.22189 0.22623 0.23876 0.24969 0.25709 0.25784 0.26649 0.27099 0.28032 0.29353 0.29809 0.30699 0.31454 0.32109 0.33454 0.37875 0.40324 0.42840 0.46589 0.47252 0.48083 0.48377 0.49685 0.50355 0.51817 0.52699 0.54167 0.54478 0.55043 0.56337 0.56705 0.57574 0.59430 0.60032 0.60731 0.63042 0.63253 0.64917 0.67460 0.69725 0.72413 0.73771 0.75213 0.75610 0.76510 0.77853 0.78809 0.79530 0.80966 0.82217 0.83151 0.83868 0.84274 0.84783 0.85647 0.86654 0.88447 0.89401 0.91265 0.92181 0.92458 0.93996 0.94406 0.96418 0.96899 0.98171 0.98663 0.98938 1.00659 1.00830 1.02729 1.03720 1.04968 1.06885 1.07236 1.09473 1.09567 1.10305 1.10360 1.11102 1.12017 1.12787 1.14402 1.16347 1.17082 1.17453 1.19936 1.21324 1.21740 1.22865 1.23516 1.25073 1.27141 1.27869 1.29904 1.30609 1.31711 1.33575 1.34185 1.35564 1.36508 1.38482 1.40435 1.41704 1.44222 1.46760 1.47513 1.48829 1.49583 1.53290 1.54465 1.55377 1.55935 1.56471 1.58754 1.59221 1.60757 1.62978 1.66404 1.69158 1.71807 1.77116 1.80256 1.81808 1.85022 1.86946 1.90610 1.94977 1.99399 2.01219 2.03514 2.11104 2.14152 2.18069 2.18876 2.21231 2.25662 2.32859 2.65091 2.66210 2.70208 2.70615 2.72225 2.74772 2.78614 2.80644 2.80897 2.83972 2.88262 2.91137 2.94002 3.01412 3.08014 3.10160 3.12941 3.15300 3.17385 3.18061 3.18839 3.21391 3.24065 3.26232 3.28535 3.28767 3.30983 3.32606 3.34171 3.34548 3.35778 3.38403 3.40245 3.41721 3.43399 3.43831 3.44618 3.45728 3.46405 3.47207 3.47768 3.49867 3.50145 3.52169 3.52970 3.55409 3.56827 3.59652 3.62020 3.77176 3.78071 3.82214 3.83409 3.86201 3.89187 3.97764 3.99546 4.00286 4.02031 4.03688 4.04688 4.11150 4.12580 4.13970 4.15181 4.15958 4.18419 4.20153 4.24136 4.26190 4.31271 4.33097 4.33957 4.35611 4.36822 4.40070 4.41014 4.61703 4.62565 4.63967 4.64629 4.65457 4.69852 4.76337 4.81254 4.82020 4.83405 4.84447 4.86378 4.88110 4.88473 5.05298 5.07528 5.08825 5.09310 5.09925 5.11717 5.12435 5.14938 5.16965 5.17421 5.17673 5.18492 5.22126 5.22994 5.25595 5.26844 5.27224 5.28013 5.29170 5.31652 5.33300 5.35703 5.36458 5.37219 5.39295 5.40315 5.41174 5.42140 5.43648 5.46248 5.47306 5.48387 5.48819 5.50184 5.50528 5.53331 5.54756 5.56097 5.58387 5.59034 5.59634 5.59977 5.61290 5.61734 5.64017 5.67903 5.71359 5.74068 5.75897 5.76076 5.78041 5.78978 5.79474 5.82402 5.87925 5.90189 6.89940 6.93621 6.95126 6.97488 6.98576 7.00497 7.00835 7.02393 7.04361 7.05143 7.07822 7.08416 7.09663 7.13197 14.34137 14.34354 14.36146 14.36823 14.37740 14.38193 14.39766 14.40192 14.41260 14.41596 14.42761 14.43485 14.44390 14.44483 14.44845 14.46000 14.46354 14.47278 14.48381 14.50051 14.51577 14.65369 14.66720 14.66873 14.67243 14.68676 14.68964 14.70835 15.03377 15.05193 15.06267 15.06977 15.07221 15.08424 15.09835 49.99125 50.00545 50.01025 50.02108 50.03860 50.04907 50.06152 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 -0.645586 0.309357 0.326786 0.259031 -0.654817 0.263087 -0.693155 0.228114 0.407018 0.454469 -0.707170 0.453224 -0.709615 0.442261 0.299017 -0.633921 0.226072 0.389145 -0.716788 0.472054 0.231415 -0.00000 -0.6790 1.1902 -0.0929 1.3735 -39.4303 -51.1105 -35.7293 -4.0797 -0.8930 4.9339 2.6598 -9.0205 6.3607 -4.0797 -0.8930 4.9339 19.7220 7.6653 2.1021 12.1277 21.2181 -1.8934 -20.9773 -4.8025 -0.2105 13.8481 -1088.3312 -486.2661 -182.8219 -94.7418 -3.2016 8.8677 16.9015 -17.7002 18.2672 -203.8215 -242.3870 -124.6813 40.5049 6.3855 4.4975 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3448671 RMSD=9.145e-09 Dipole=0.26782,-0.0577449,-0.4657534 Quadrupole=2.4610983,0.4471112,-2.9082095,0.0741302,2.4451609,6.7365333 PG=C01 [X(H14O7)] 0 0.2843588164 0.5622184729 -1.6301677434 0 1.0122000183 0.5771989553 -0.9850815768 0 -0.1498628087 -0.2933384855 -1.4692856731 0 2.5913454579 0.5569571504 1.181877381 0 -0.5474257223 -2.026179375 -0.6582053492 0 -1.1285215248 -2.7369046681 -0.9435051938 0 -2.1310640095 1.6629085189 1.4782633098 0 -2.1963874537 2.3800128944 2.114547252 0 0.371524705 -2.3822260973 -0.6485712567 0 -1.9466898781 2.0794313902 0.6057134707 0 1.9741354821 0.057741408 0.6396580563 0 1.1279756604 -0.0497542109 1.1675110212 0 -0.365896114 -0.4311284261 1.7182704204 0 -1.011771626 0.3087217679 1.7099330649 0 -0.6839036318 -1.0677296153 1.0568152017 0 2.1175883897 -2.4548162388 -0.4585880932 0 2.6772212789 -2.4658149943 -1.2406251205 0 2.2765629213 -1.589828983 -0.0232442349 0 -1.3820079829 2.5905569253 -0.9600467623 0 -0.7739120572 1.8829324337 -1.2845536236 0 -1.9510293111 2.8225465558 -1.6987224893