Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF56 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:-1.1578,2.0511,-1.3908;-.2702,1.6988,-1.5524;-1.1211,2.3814,-.488;1.9235,.5271,-2.2868;1.6115,.4579,1.4116;1.7708,.6407,.4767;-.0921,-1.7635,-1.0876;-.401,-2.4125,-1.7228;1.6026,-.5173,1.4725;-.917,-1.2692,-.7588;1.3193,.5317,-1.5432;.8827,-.3445,-1.523;1.3467,-2.2949,1.2211;2.1447,-2.7699,.986;.8033,-2.2679,.4122;-2.078,-.3615,-.2983;-1.8163,.0151,.5666;-2.013,.4244,-.8734;-.9405,1.1652,1.6713;.0217,.9366,1.6436;-1.1651,1.2817,2.5945; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071344/Gau-1903.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071344/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF56/ #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/ CONF56 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 R21 R22 1 1 1 2 4 5 5 5 7 7 7 7 9 10 11 13 13 16 16 17 19 19 2 3 18 11 11 6 9 20 8 10 12 15 13 16 12 14 15 17 18 19 20 21 0.9686 0.962 1.9093 1.972 0.9581 0.9659 0.9771 1.6764 0.9592 1.0164 1.7757 1.8181 1.8134 1.544 0.9792 0.958 0.9749 0.979 0.976 1.8193 0.9895 0.9572 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 A27 A28 2 2 3 1 6 6 9 8 8 8 10 10 12 2 2 4 7 9 9 14 10 10 17 16 1 17 17 20 1 1 1 2 5 5 5 7 7 7 7 7 7 11 11 11 12 13 13 13 16 16 16 17 18 19 19 19 3 18 18 11 9 20 20 10 12 15 12 15 15 4 12 12 11 14 15 15 17 18 18 19 16 20 21 21 104.2661 98.3814 93.165 162.4026 104.5186 103.6711 105.5284 106.3709 123.7155 121.1446 97.8294 105.5312 98.838 120.5006 99.8031 107.0311 164.7751 113.7352 99.5877 105.93 106.7795 104.336 101.1297 155.27 151.1116 107.7644 123.3419 106.4556 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 A29 A30 A31 A32 A33 A34 A35 A36 5 7 7 5 5 7 7 5 9 10 15 20 9 10 15 20 13 16 13 19 13 16 13 19 4 2 6 2 4 2 6 2 -1 -1 -1 -1 -2 -2 -2 -2 168.9664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.1736 165.1929 174.4577 188.6238 181.1026 179.1912 175.4007 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 18 2 3 1 1 6 6 20 20 6 6 9 9 8 8 10 10 12 12 8 8 12 12 15 15 8 10 15 2 4 10 18 10 17 16 16 1 1 1 1 2 2 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 16 16 16 16 17 17 2 2 18 18 11 11 13 13 13 13 19 19 19 19 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 12 17 17 18 18 19 19 11 11 16 16 4 12 14 15 14 15 17 21 17 21 9 14 9 14 9 14 17 18 17 18 17 18 11 11 11 7 7 19 19 1 1 20 21 76.8136 -18.6404 56.8626 -48.0659 149.8728 33.3377 67.6542 -42.4985 173.4542 63.3014 62.7335 -163.2858 -45.801 88.1797 171.8778 56.6897 -65.1619 179.65 34.0019 -81.1863 157.819 -96.7281 -74.5739 30.8791 25.7404 131.1934 156.1437 40.4351 -66.717 -59.16 174.5678 79.731 -29.1072 -73.4236 37.306 -70.8383 164.6311 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 364 245 395.9119927081 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= 3.47D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 27 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00175 0.00275 0.00343 0.00449 0.00554 0.00696 0.00877 0.00990 0.01056 0.01720 0.02024 0.02553 0.02605 0.02918 0.03225 0.03334 0.04062 0.04575 0.04774 0.05236 0.05665 0.05811 0.06194 0.06474 0.06776 0.06868 0.07933 0.08089 0.08670 0.09150 0.09949 0.09973 0.10330 0.11310 0.11558 0.12328 0.12844 0.13586 0.13954 0.17357 0.19991 0.42527 0.44637 0.48872 0.49802 0.51022 0.51040 0.52349 0.54140 0.54663 0.54896 0.55705 0.55936 0.56036 0.58731 0.76244 -1.20288288e-07 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 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 1.83421 1.83532 3.53788 3.76109 1.81743 1.83584 1.84584 3.20555 1.81823 1.90587 3.44324 3.47764 3.47293 3.04065 1.85417 1.81551 1.84636 1.83911 1.85387 3.78323 1.87551 1.81642 1.82204 1.76593 1.55127 2.76071 1.81655 1.85227 1.92029 1.85871 2.17396 2.12715 1.72206 1.83960 1.68313 2.16424 1.81266 1.86926 2.81337 2.25407 1.81710 1.86970 1.93477 1.82431 1.76647 2.49794 2.64253 1.82650 2.29301 1.86667 2.91318 2.99829 2.84143 2.95068 3.36574 3.17010 3.02076 3.06377 1.24074 -0.36025 1.13118 -0.69190 2.71176 0.58031 1.49350 -0.65007 -2.89649 1.24312 1.17549 -2.59168 -0.74476 1.77125 3.00211 0.60744 -1.14838 2.74014 0.58408 -1.81060 2.64063 -1.78005 -1.39270 0.46981 0.31256 2.17507 2.71460 0.67282 -1.18964 -0.95093 3.01571 1.49845 -0.42898 -1.34795 0.66319 -1.38202 2.64628 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00018 0.00000 -0.00000 0.00000 -0.00009 0.00000 0.00008 -0.00022 0.00007 0.00001 -0.00044 0.00002 -0.00000 -0.00001 -0.00003 -0.00000 0.00133 -0.00002 -0.00001 0.00010 0.00014 -0.00004 -0.00041 0.00000 0.00061 0.00020 -0.00005 0.00015 0.00009 -0.00006 -0.00034 0.00011 0.00026 0.00032 -0.00004 -0.00004 -0.00055 -0.00013 0.00000 0.00041 -0.00005 0.00002 -0.00065 0.00042 -0.00037 0.00051 0.00005 -0.00002 0.00013 -0.00000 -0.00025 0.00007 -0.00016 -0.00005 -0.00013 0.00045 0.00045 -0.00001 -0.00010 0.00004 -0.00039 -0.00073 -0.00012 -0.00003 0.00059 0.00020 0.00062 -0.00013 0.00030 0.00045 0.00130 0.00006 0.00091 -0.00001 0.00084 -0.00062 -0.00045 -0.00050 -0.00033 -0.00040 -0.00024 -0.00047 -0.00043 -0.00009 0.00032 -0.00017 0.00005 -0.00005 0.00019 0.00062 0.00017 0.00006 0.00001 0.00000 -0.00009 -0.00023 0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 0.00024 0.00024 0.00027 0.00010 -0.00002 -0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00005 -0.00008 0.00017 0.00009 0.00002 -0.00035 -0.00003 0.00005 0.00008 0.00003 -0.00000 -0.00013 -0.00007 -0.00010 0.00002 -0.00001 -0.00010 -0.00025 -0.00026 -0.00003 -0.00013 0.00003 0.00007 0.00016 -0.00014 0.00004 0.00018 -0.00004 0.00007 -0.00016 0.00035 0.00003 0.00003 0.00002 0.00015 -0.00003 0.00019 0.00003 0.00021 0.00022 -0.00001 0.00004 -0.00022 0.00035 -0.00059 -0.00003 -0.00015 0.00008 -0.00000 0.00023 -0.00013 0.00038 -0.00019 0.00033 -0.00019 0.00033 0.00004 0.00005 0.00012 0.00014 0.00001 0.00002 0.00025 0.00015 0.00029 -0.00020 -0.00009 0.00025 0.00023 -0.00037 -0.00048 -0.00023 -0.00041 0.00002 0.00001 -0.00007 -0.00042 0.00000 0.00000 -0.00002 -0.00013 -0.00001 0.00005 0.00001 0.00030 0.00027 -0.00035 0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00134 -0.00001 -0.00001 0.00005 0.00006 0.00013 -0.00032 0.00003 0.00027 0.00017 -0.00001 0.00023 0.00012 -0.00006 -0.00047 0.00004 0.00016 0.00035 -0.00005 -0.00014 -0.00079 -0.00039 -0.00003 0.00028 -0.00002 0.00009 -0.00049 0.00028 -0.00032 0.00068 0.00001 0.00005 -0.00003 0.00035 -0.00022 0.00010 -0.00014 0.00010 -0.00016 0.00064 0.00048 0.00020 0.00012 0.00002 -0.00035 -0.00095 0.00023 -0.00062 0.00056 0.00004 0.00071 -0.00013 0.00053 0.00032 0.00168 -0.00013 0.00124 -0.00019 0.00117 -0.00058 -0.00040 -0.00037 -0.00019 -0.00039 -0.00021 -0.00022 -0.00028 0.00020 0.00012 -0.00026 0.00030 0.00018 -0.00019 0.00014 -0.00006 -0.00036 1.83423 1.83532 3.53781 3.76067 1.81743 1.83584 1.84582 3.20542 1.81822 1.90593 3.44325 3.47794 3.47320 3.04030 1.85417 1.81550 1.84634 1.83909 1.85388 3.78457 1.87550 1.81642 1.82209 1.76599 1.55139 2.76039 1.81657 1.85253 1.92046 1.85870 2.17419 2.12727 1.72200 1.83913 1.68317 2.16439 1.81301 1.86921 2.81323 2.25328 1.81671 1.86967 1.93505 1.82430 1.76655 2.49745 2.64281 1.82618 2.29369 1.86668 2.91323 2.99826 2.84178 2.95046 3.36583 3.16996 3.02087 3.06361 1.24137 -0.35976 1.13137 -0.69178 2.71178 0.57996 1.49255 -0.64984 -2.89712 1.24368 1.17554 -2.59098 -0.74489 1.77179 3.00242 0.60912 -1.14851 2.74137 0.58388 -1.80942 2.64005 -1.78044 -1.39307 0.46963 0.31216 2.17485 2.71438 0.67254 -1.18943 -0.95081 3.01544 1.49875 -0.42880 -1.34814 0.66333 -1.38208 2.64593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.001782 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.998480e-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 7 7 7 7 9 10 11 13 13 16 16 17 19 19 2 3 18 11 11 6 9 20 8 10 12 15 13 16 12 14 15 17 18 19 20 21 0.9706 0.9712 1.8722 1.9903 0.9617 0.9715 0.9768 1.6963 0.9622 1.0085 1.8221 1.8403 1.8378 1.609 0.9812 0.9607 0.9771 0.9732 0.981 2.002 0.9925 0.9612 -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 A27 A28 2 2 3 1 6 6 9 8 8 8 10 10 12 2 2 4 7 9 9 14 10 10 17 16 1 17 17 20 1 1 1 2 5 5 5 7 7 7 7 7 7 11 11 11 12 13 13 13 16 16 16 17 18 19 19 19 3 18 18 11 9 20 20 10 12 15 12 15 15 4 12 12 11 14 15 15 17 18 18 19 16 20 21 21 104.3954 101.1802 88.8811 158.1769 104.0806 106.1271 110.0243 106.496 124.5585 121.8769 98.6669 105.4013 96.4362 124.0017 103.858 107.1005 161.1943 129.1489 104.112 107.1259 110.8541 104.5255 101.2112 143.1212 151.4057 104.6508 131.3798 106.9522 -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 A29 A30 A31 A32 A33 A34 A35 5 7 7 5 5 7 7 9 10 15 20 9 10 15 13 16 13 19 13 16 13 4 2 6 2 4 2 6 -1 -1 -1 -1 -2 -2 -2 166.913 -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 = 0.0 171.7896 162.8022 169.0613 192.8425 181.6332 173.0771 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 18 2 3 1 1 6 6 20 20 6 6 9 9 8 8 10 10 12 12 8 8 12 12 15 15 8 10 15 2 4 10 18 10 17 16 1 1 1 1 2 2 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 16 16 16 16 17 2 2 18 18 11 11 13 13 13 13 19 19 19 19 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 12 17 17 18 18 19 11 11 16 16 4 12 14 15 14 15 17 21 17 21 9 14 9 14 9 14 17 18 17 18 17 18 11 11 11 7 7 19 19 1 1 20 71.0889 -20.6405 64.8117 -39.6427 155.3724 33.2495 85.5712 -37.2463 -165.9569 71.2256 67.3508 -148.4924 -42.6715 101.4853 172.008 34.8035 -65.7972 156.9982 33.465 -103.7395 151.2967 -101.9893 -79.7956 26.9184 17.9081 124.6221 155.5352 38.5499 -68.1611 -54.4845 172.7873 85.855 -24.5786 -77.2319 37.9981 -79.1842 -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) -0.0188046904 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:-1.1578,2.0511,-1.3908;-.2702,1.6988,-1.5524;-1.1211,2.3814,-.488;1.9235,.5271,-2.2868;1.6115,.4579,1.4116;1.7708,.6406,.4767;-.0921,-1.7635,-1.0876;-.401,-2.4125,-1.7228;1.6026,-.5173,1.4725;-.917,-1.2692,-.7588;1.3193,.5317,-1.5432;.8827,-.3445,-1.523;1.3467,-2.2949,1.2211;2.1447,-2.7699,.986;.8033,-2.2679,.4122;-2.078,-.3615,-.2983;-1.8163,.0151,.5666;-2.013,.4244,-.8734;-.9406,1.1652,1.6713;.0217,.9366,1.6436;-1.1651,1.2817,2.5945; 0.000000 0.968561 0.000000 0.962027 1.524086 0.000000 3.552422 2.593141 3.992918 0.000000 4.249848 3.723682 3.843886 3.712180 0.000000 3.748860 3.066341 3.510552 2.770008 0.965861 0.000000 3.972315 3.497916 4.312591 3.278316 3.752718 3.420146 0.000000 4.539496 4.116925 5.002446 3.789795 4.702560 4.344706 0.959236 0.000000 4.734497 4.191467 4.434461 3.914864 0.977126 1.536508 3.313490 4.220960 0.000000 3.388536 3.139639 3.666296 3.691865 3.753274 3.521160 1.016355 1.581988 3.448579 0.000000 2.909969 1.971962 3.238869 0.958083 2.970165 2.072616 2.732714 3.414715 3.205532 2.976557 0.000000 3.149619 2.346288 3.537897 1.557680 3.128428 2.399614 1.775732 2.442194 3.085673 2.162848 0.979224 0.000000 5.655319 5.124065 5.556830 4.538897 2.772023 3.058003 2.771753 3.425658 1.813413 3.177502 3.953733 3.398449 0.000000 6.308600 5.678420 6.274857 4.650838 3.299089 3.468572 3.211854 3.734487 2.367438 3.830246 4.240169 3.710858 0.958003 0.000000 5.074505 4.554827 5.111655 4.043679 3.013622 3.065930 1.818081 2.455506 2.197221 2.308235 3.453667 2.729593 0.974889 1.542999 0.000000 2.803792 3.014263 2.911184 4.555796 4.148188 4.051938 2.555853 3.007985 4.087376 1.543951 3.726829 3.203984 4.216024 5.028017 3.527107 0.000000 2.900144 3.116992 2.682334 4.731813 3.558089 3.642388 2.978720 3.624591 3.576723 2.053008 3.814507 3.432233 3.970993 4.860215 3.478186 0.978961 0.000000 1.909285 2.263312 2.184878 4.183793 4.284793 4.023291 2.919398 3.371664 4.411655 2.020564 3.400668 3.065635 4.803030 5.563070 4.102744 0.976029 1.509927 0.000000 3.195116 3.335602 2.484812 4.927102 2.660971 3.008973 4.112024 4.960946 3.055798 3.439806 3.980134 3.975791 4.172076 5.047122 4.051191 2.739310 1.819343 2.859076 0.000000 3.441114 3.298545 2.817293 4.385462 1.676416 2.123356 3.842275 4.767393 2.154582 3.393888 3.464604 3.522764 3.518023 4.321763 3.520775 3.140836 2.321101 3.276850 0.989460 0.000000 4.058941 4.262806 3.273080 5.825457 3.128517 3.676412 4.897223 5.733273 3.486482 4.220607 4.884233 4.877700 4.581205 5.473379 4.608318 3.449902 2.478057 3.671537 0.957246 1.559474 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:2.6883,-.3466,.5829;1.9492,-.6101,1.1507;2.6065,.6096,.5159;.0155,-1.6951,2.4954;-1.0688,1.5705,1.1025;-.7238,.8218,1.6058;-.8184,-1.725,-.675;-.8909,-2.5949,-1.0727;-1.7894,1.1914,.5623;-.0697,-1.2461,-1.1681;.1388,-1.0532,1.7949;-.2376,-1.4429,.9792;-2.8378,.1658,-.5041;-3.5872,-.2219,-.0503;-2.2217,-.5691,-.6793;1.138,-.4798,-1.7494;.9661,.4726,-1.6019;1.8577,-.6425,-1.1105;.9028,2.0092,-.6299;.1637,1.9236,.0224;.8178,2.8776,-1.0235; 1.3760740 0.9938561 0.9178362 -19.15019 -19.14664 -19.13440 -19.12460 -19.12124 -19.12091 -19.11828 -1.04784 -1.03500 -1.02717 -1.02303 -1.01445 -1.00421 -1.00055 -0.57477 -0.55652 -0.54831 -0.54229 -0.53130 -0.53001 -0.52491 -0.45283 -0.43666 -0.42092 -0.40428 -0.39828 -0.39408 -0.36972 -0.34937 -0.34438 -0.32834 -0.32713 -0.32407 -0.31661 -0.31095 -0.01065 0.02740 0.03034 0.03948 0.06918 0.08684 0.09200 0.10541 0.11052 0.12600 0.12941 0.14395 0.14702 0.15516 0.15769 0.16827 0.17705 0.18472 0.19955 0.20211 0.20536 0.21221 0.21937 0.23185 0.23756 0.24607 0.24802 0.25578 0.25794 0.26195 0.27002 0.27957 0.29136 0.29607 0.30498 0.33817 0.35238 0.38732 0.41526 0.43807 0.44526 0.45747 0.49232 0.50754 0.51501 0.52090 0.54436 0.54687 0.54890 0.57464 0.58632 0.60595 0.61565 0.62484 0.64169 0.64665 0.88109 0.91484 0.93984 0.95317 0.96926 0.98176 0.99739 1.00173 1.00671 1.01714 1.02231 1.03303 1.04930 1.05514 1.05933 1.06925 1.07999 1.08768 1.09357 1.11309 1.12865 1.20393 1.22207 1.23268 1.26455 1.26976 1.29574 1.30245 1.31355 1.33641 1.34884 1.36934 1.37610 1.38956 1.40095 1.42005 1.43381 1.47562 1.47815 1.50513 1.52039 1.55607 1.56971 1.58304 1.59308 1.63268 1.64806 1.67740 1.68777 1.71038 1.72420 1.75011 1.76501 1.80239 1.81659 1.85596 2.00779 2.01221 2.03053 2.03974 2.05842 2.15425 2.20382 2.24851 2.26594 2.28456 2.29984 2.32470 2.41273 2.42902 2.47674 2.50078 2.53021 2.54397 2.57695 2.64115 2.65232 2.66794 2.69500 2.73134 2.75426 2.77850 2.82610 2.83965 3.03655 3.06769 3.08392 3.09221 3.11600 3.11763 3.12324 3.13802 3.14672 3.15489 3.16020 3.17465 3.18970 3.21582 3.28561 3.30595 3.31754 3.32833 3.34238 3.35535 3.37836 3.60925 3.67472 3.69100 3.71809 3.72747 3.76232 3.79691 3.87855 3.89273 3.90093 3.91445 3.91722 3.93387 3.94947 4.97689 4.99119 5.00220 5.00657 5.01592 5.03216 5.04623 5.35589 5.37414 5.38018 5.42030 5.43509 5.47047 5.49878 5.63513 5.64735 5.66464 5.66906 5.68407 5.70436 5.71297 49.86419 49.88398 49.89588 49.91413 49.92323 49.93863 49.95701 1-A. -2.5425 -2.6241 1.2484 3.8611 -52.0328 -36.9641 -48.0791 9.9135 -1.4366 -6.0732 -6.3408 8.7279 -2.3871 9.9135 -1.4366 -6.0732 -50.9702 -12.9218 23.0728 1.4611 -3.8745 5.4505 -1.5657 -12.2449 -14.1769 -1.0232 -811.6960 -377.5470 -402.2698 73.2155 -58.0538 43.5865 -39.9836 14.5023 -49.4696 -225.2940 -233.9559 -118.4833 6.9804 8.4939 21.0937 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:-1.1347,2.04,-1.1552;-.2467,1.7425,-1.4101;-1.0761,2.181,-.1961;1.9808,.5822,-2.2579;1.5575,.5147,1.3156;1.698,.6605,.3655;-.0678,-1.8364,-1.1865;-.3714,-2.4892,-1.8248;1.616,-.4549,1.4184;-.8921,-1.3695,-.8402;1.3237,.5287,-1.5578;.9251,-.3667,-1.604;1.3704,-2.2578,1.1597;2.0206,-2.9651,1.1631;.8893,-2.3133,.3112;-2.085,-.4263,-.3146;-1.9072,-.1146,.59;-1.985,.4049,-.8259;-.9753,1.3147,1.6371;-.0218,1.0393,1.6444;-1.1635,1.6958,2.4993; 0.000000 0.970625 0.000000 0.971207 1.534301 0.000000 3.612220 2.650851 4.018972 0.000000 3.959779 3.491768 3.463733 3.599202 0.000000 3.498584 2.847009 3.212893 2.639813 0.971485 0.000000 4.020663 3.590250 4.258689 3.345770 3.798634 3.429504 0.000000 4.641670 4.253761 4.995976 3.892824 4.754579 4.358999 0.962165 0.000000 4.518274 4.037175 4.098987 3.837204 0.976776 1.536096 3.395453 4.313489 0.000000 3.432692 3.228895 3.613163 3.751328 3.768048 3.504790 1.008545 1.579242 3.496884 0.000000 2.913775 1.990282 3.216075 0.961743 2.882939 1.963806 2.769012 3.471632 3.148092 3.004576 0.000000 3.199513 2.420623 3.532376 1.562890 3.114615 2.351919 1.822083 2.496934 3.101575 2.211555 0.981184 0.000000 5.486905 5.022083 5.246538 4.485350 2.783117 3.042163 2.784070 3.463356 1.837793 3.147648 3.892467 3.378227 0.000000 6.354703 5.824394 6.157827 4.928350 3.513767 3.726352 3.340109 3.856896 2.555361 3.878490 4.482807 3.950764 0.960724 0.000000 5.019848 4.550047 4.931404 4.021925 3.074576 3.082377 1.840286 2.486477 2.282044 2.321561 3.429099 2.731007 0.977052 1.558990 0.000000 2.773563 3.046820 2.798226 4.617848 4.100111 3.994396 2.610998 3.077708 4.086752 1.609044 3.751870 3.275166 4.179470 5.048249 3.577530 0.000000 2.878367 3.194765 2.564832 4.869633 3.595381 3.694478 3.082840 3.718688 3.635274 2.156639 3.932624 3.591556 3.957400 4.886878 3.568293 0.973215 0.000000 1.872164 2.269755 2.092183 4.220118 4.140915 3.879327 2.971288 3.460772 4.329330 2.084046 3.390850 3.109525 4.721371 5.599778 4.116188 0.981024 1.510235 0.000000 2.889397 3.162201 2.030056 4.944360 2.675496 3.031743 4.327323 5.178735 3.145503 3.653707 4.013777 4.116239 4.300364 5.245644 4.289239 2.841161 2.002001 2.813175 0.000000 3.174523 3.142433 2.408735 4.409924 1.696302 2.176398 4.035534 4.960615 2.228506 3.568368 3.510655 3.664049 3.611674 4.520890 3.721270 3.200418 2.449107 3.218519 0.992477 0.000000 3.670750 4.015710 2.740033 5.810142 3.193687 3.716558 5.221269 6.069520 3.676876 4.541190 4.899756 5.045070 4.883245 5.800661 5.007481 3.642913 2.734245 3.660370 0.961210 1.570111 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:2.4975,-.5501,.6263;1.7724,-.6522,1.2634;2.4312,.3727,.3309;-.3426,-1.2461,2.7471;-.6763,1.8054,.8679;-.5031,1.0484,1.4516;-1.1951,-1.7179,-.4537;-1.4355,-2.6069,-.7326;-1.4925,1.557,.3923;-.3878,-1.4554,-.9982;-.0984,-.8145,1.923;-.5621,-1.2893,1.2003;-2.7326,.6003,-.5692;-3.6785,.5155,-.4242;-2.3641,-.3041,-.5999;.9885,-.9555,-1.6652;.9944,.0128,-1.763;1.6619,-1.0804,-.9629;1.4138,1.7171,-.8;.6283,1.8742,-.2141;1.6985,2.5762,-1.1235; 1.3611388 1.0130559 0.9217238 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= 4.13D-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 -1.00028163e+00 -1.03239482e+00 4.91156320e-01 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 -0.003002492 -0.001322175 -0.001978206 0.004192813 -0.000739676 -0.000706887 0.000100774 0.001735487 0.004152188 0.002499749 0.000120207 -0.002644321 -0.001105570 0.001578854 0.001941951 0.001442005 0.000639097 -0.004352739 0.001884226 0.000776600 0.001480218 -0.000710539 -0.002442666 -0.001891043 0.000833653 -0.002101321 0.000351336 -0.000988738 -0.001063013 -0.000839788 -0.002087127 0.003765351 0.004132381 -0.000196700 -0.003584629 -0.000836652 -0.000557045 0.002747078 0.003186201 0.002759217 -0.002887008 -0.000317239 -0.001250093 -0.000816033 -0.003233844 -0.000825353 -0.000320930 0.000688003 -0.000504218 0.000516259 0.001653890 -0.000998881 0.001854218 -0.001754475 -0.002755843 0.000294749 -0.004383051 0.002314018 -0.000054133 0.001436036 -0.001043856 0.001303684 0.003916041 0.004383051 0.002110397 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323491487773 -535.323492268051 -0.000000780278 -535.323492242955 0.000000025096 -535.323492294186 -0.000000051231 -535.323492294340 -0.000000000155 -535.323492294417 -0.000000000077 -535.323492294 6 5.336082320242e+02 -2.058289826503e+03 5.933829215038e+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) PT4959.800S Mon Apr 24 07:00:01 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 -0.592635 0.356679 0.279536 0.293906 -0.636767 0.304550 -0.783119 0.303200 0.377312 0.452736 -0.699702 0.373040 -0.641637 0.264435 0.364613 -0.655741 0.352398 0.332817 -0.748734 0.410910 0.292204 -0.00000 -19.15166 -19.14889 -19.13400 -19.12592 -19.12059 -19.11413 -19.10947 -1.04601 -1.03422 -1.02346 -1.02004 -1.00846 -0.99813 -0.99518 -0.57337 -0.55637 -0.54874 -0.54233 -0.52537 -0.52160 -0.52003 -0.44927 -0.43621 -0.41700 -0.40511 -0.39568 -0.38721 -0.36374 -0.34954 -0.34358 -0.32800 -0.32555 -0.32240 -0.31321 -0.30229 -0.00971 0.02683 0.02979 0.03964 0.07665 0.08887 0.09241 0.10779 0.11047 0.12309 0.13217 0.14318 0.14961 0.15606 0.16453 0.17489 0.17720 0.18958 0.19569 0.20315 0.21135 0.22274 0.22444 0.23503 0.23932 0.24700 0.24846 0.25076 0.25536 0.25569 0.26799 0.27767 0.28353 0.29110 0.30732 0.31876 0.35026 0.39590 0.41819 0.43166 0.44627 0.46276 0.49494 0.50899 0.51289 0.52943 0.54311 0.54725 0.55862 0.56621 0.59763 0.60835 0.61402 0.62500 0.63562 0.64170 0.89733 0.90696 0.94492 0.95182 0.96483 0.98578 0.98715 0.99028 0.99869 1.00804 1.01869 1.03806 1.04384 1.05273 1.06010 1.06816 1.07185 1.08572 1.09080 1.09371 1.13415 1.20494 1.21663 1.23971 1.26383 1.27594 1.30123 1.31684 1.32339 1.33136 1.34416 1.36357 1.38882 1.39806 1.41760 1.42277 1.44513 1.48201 1.49229 1.50649 1.51980 1.54967 1.55296 1.57536 1.60275 1.61052 1.65179 1.68618 1.69407 1.71455 1.73045 1.76006 1.77127 1.80931 1.83466 1.85386 2.00871 2.00974 2.02635 2.04181 2.11471 2.16242 2.18813 2.21665 2.25846 2.28466 2.30053 2.31836 2.38783 2.40595 2.44077 2.47389 2.47715 2.51633 2.60518 2.62978 2.63617 2.64181 2.67215 2.72414 2.74318 2.78143 2.81907 2.86755 3.03867 3.06720 3.07578 3.08902 3.11823 3.12144 3.12806 3.13097 3.14552 3.15013 3.16476 3.18235 3.19733 3.21357 3.28448 3.30042 3.30886 3.33134 3.34863 3.35578 3.39103 3.63197 3.67424 3.69586 3.70852 3.72436 3.75361 3.79228 3.87428 3.88360 3.90152 3.91354 3.92174 3.93181 3.94625 4.96304 4.98919 4.99429 5.00309 5.01087 5.03519 5.05721 5.36111 5.36643 5.39202 5.42683 5.44389 5.45811 5.47941 5.62075 5.62886 5.64955 5.66055 5.67298 5.68380 5.70152 49.86246 49.88235 49.90214 49.90946 49.91787 49.93957 49.94814 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 -0.614868 0.351042 0.316645 0.301760 -0.630185 0.312163 -0.752836 0.305720 0.361209 0.433498 -0.697213 0.359639 -0.648081 0.277229 0.356707 -0.630006 0.329838 0.323952 -0.767227 0.409099 0.301915 -0.00000 -1.44443488e+00 -6.79143200e-01 4.60493174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6714 -1.7262 1.1705 4.2224 -45.8352 -40.9423 -45.9884 11.5866 -2.3705 -6.4435 -1.5799 3.3130 -1.7331 11.5866 -2.3705 -6.4435 -67.3003 -15.3471 29.7603 0.3676 9.6820 -8.0055 -4.2011 -7.3465 -11.4002 -5.7277 -704.0207 -429.6280 -362.2086 40.2355 -24.1466 80.5393 -35.4176 -6.9121 -55.1160 -198.5963 -219.3666 -143.1863 2.6801 -3.2499 29.6891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3234923 8.978E-9 1.594E-5 -4.0198518,1.1860897,2.8337621,-2.2701562,-6.9681102,6.1895087 C01 [X(H14O7)] 1.0292499 -1.1642441 -0.5872494 -0.000020620 -0.000012675 0.000012400 0.000009595 -0.000006754 -0.000002276 0.000009258 0.000010851 0.000000754 -0.000003728 0.000000792 -0.000000786 0.000017384 -0.000020408 0.000008904 -0.000020775 0.000008368 -0.000004100 -0.000023484 -0.000002214 -0.000030672 0.000002530 0.000000660 0.000006417 0.000005917 0.000022970 -0.000008031 0.000010992 -0.000008047 0.000017880 -0.000017499 -0.000001561 0.000021226 0.000017978 0.000007280 -0.000019747 -0.000023263 -0.000051424 0.000000283 0.000010924 0.000014259 -0.000000272 0.000004587 0.000024963 0.000021732 -0.000008601 0.000012244 0.000011721 0.000015533 -0.000021713 -0.000002692 0.000013263 0.000011504 -0.000033751 -0.000031981 -0.000000363 0.000016014 0.000009085 -0.000002453 -0.000011893 0.000022905 0.000013722 -0.000003113 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:-1.1347,2.04,-1.1552;-.2467,1.7425,-1.4101;-1.0761,2.181,-.1961;1.9808,.5822,-2.2579;1.5575,.5147,1.3156;1.698,.6606,.3655;-.0678,-1.8364,-1.1865;-.3714,-2.4892,-1.8248;1.616,-.4549,1.4184;-.8921,-1.3695,-.8402;1.3237,.5287,-1.5578;.9251,-.3667,-1.604;1.3704,-2.2578,1.1597;2.0206,-2.9651,1.1631;.8893,-2.3133,.3112;-2.085,-.4263,-.3146;-1.9072,-.1146,.59;-1.985,.4049,-.8259;-.9753,1.3147,1.6371;-.0218,1.0393,1.6444;-1.1635,1.6958,2.4993; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF56 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:-1.1347,2.04,-1.1552;-.2467,1.7425,-1.4101;-1.0761,2.181,-.1961;1.9808,.5822,-2.2579;1.5575,.5147,1.3156;1.698,.6605,.3655;-.0678,-1.8364,-1.1865;-.3714,-2.4892,-1.8248;1.616,-.4549,1.4184;-.8921,-1.3695,-.8402;1.3237,.5287,-1.5578;.9251,-.3667,-1.604;1.3704,-2.2578,1.1597;2.0206,-2.9651,1.1631;.8893,-2.3133,.3112;-2.085,-.4263,-.3146;-1.9072,-.1146,.59;-1.985,.4049,-.8259;-.9753,1.3147,1.6371;-.0218,1.0393,1.6444;-1.1635,1.6958,2.4993; Optimization 7H2O-solo/ CONF56 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/CONF56/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 7 7 7 7 9 10 11 13 13 16 16 17 19 19 2 3 18 11 11 6 9 20 8 10 12 15 13 16 12 14 15 17 18 19 20 21 0.9706 0.9712 1.8722 1.9903 0.9617 0.9715 0.9768 1.6963 0.9622 1.0085 1.8221 1.8403 1.8378 1.609 0.9812 0.9607 0.9771 0.9732 0.981 2.002 0.9925 0.9612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A27 A28 2 2 3 1 6 6 9 8 8 8 10 10 12 2 2 4 7 9 9 14 10 10 17 16 1 17 17 20 1 1 1 2 5 5 5 7 7 7 7 7 7 11 11 11 12 13 13 13 16 16 16 17 18 19 19 19 3 18 18 11 9 20 20 10 12 15 12 15 15 4 12 12 11 14 15 15 17 18 18 19 16 20 21 21 104.3954 101.1802 88.8811 158.1769 104.0806 106.1271 110.0243 106.496 124.5585 121.8769 98.6669 105.4013 96.4362 124.0017 103.858 107.1005 161.1943 129.1489 104.112 107.1259 110.8541 104.5255 101.2112 143.1212 151.4057 104.6508 131.3798 106.9522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 5 7 7 5 5 7 7 5 9 10 15 20 9 10 15 20 13 16 13 19 13 16 13 19 4 2 6 2 4 2 6 2 -1 -1 -1 -1 -2 -2 -2 -2 166.913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.7896 162.8022 169.0613 192.8425 181.6332 173.0771 175.5414 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 18 2 3 1 1 6 6 20 20 6 6 9 9 8 8 10 10 12 12 8 8 12 12 15 15 8 10 15 2 4 10 18 10 17 16 16 1 1 1 1 2 2 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 16 16 16 16 17 17 2 2 18 18 11 11 13 13 13 13 19 19 19 19 13 13 13 13 13 13 16 16 16 16 16 16 12 12 12 12 12 17 17 18 18 19 19 11 11 16 16 4 12 14 15 14 15 17 21 17 21 9 14 9 14 9 14 17 18 17 18 17 18 11 11 11 7 7 19 19 1 1 20 21 71.0889 -20.6405 64.8117 -39.6427 155.3724 33.2495 85.5712 -37.2463 -165.9569 71.2256 67.3508 -148.4924 -42.6715 101.4853 172.008 34.8035 -65.7972 156.9982 33.465 -103.7395 151.2967 -101.9893 -79.7956 26.9184 17.9081 124.6221 155.5352 38.5499 -68.1611 -54.4845 172.7873 85.855 -24.5786 -77.2319 37.9981 -79.1842 151.6208 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00059 0.00063 0.00136 0.00196 0.00219 0.00269 0.00293 0.00391 0.00421 0.00536 0.00617 0.00717 0.00856 0.00915 0.01004 0.01055 0.01180 0.01296 0.01300 0.01412 0.01556 0.01623 0.01779 0.01797 0.01972 0.02114 0.02210 0.02716 0.02904 0.03063 0.03161 0.04405 0.04530 0.05257 0.05469 0.06504 0.07827 0.08131 0.08422 0.09778 0.11495 0.34539 0.37444 0.42760 0.44752 0.47126 0.47438 0.48133 0.49083 0.49386 0.49600 0.53712 0.53942 0.54195 0.54321 0.54576 Angle between quadratic step and forces= 67.78 degrees. 1 2 3 0.00205231 0.00001233 0.00000000 0.00001258 0.00000589 0.00000589 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 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 1.83421 1.83532 3.53788 3.76109 1.81743 1.83584 1.84584 3.20555 1.81823 1.90587 3.44324 3.47764 3.47293 3.04065 1.85417 1.81551 1.84636 1.83911 1.85387 3.78323 1.87551 1.81642 1.82204 1.76593 1.55127 2.76071 1.81655 1.85227 1.92029 1.85871 2.17396 2.12715 1.72206 1.83960 1.68313 2.16424 1.81266 1.86926 2.81337 2.25407 1.81710 1.86970 1.93477 1.82431 1.76647 2.49794 2.64253 1.82650 2.29301 1.86667 2.91318 2.99829 2.84143 2.95068 3.36574 3.17010 3.02076 3.06377 1.24074 -0.36025 1.13118 -0.69190 2.71176 0.58031 1.49350 -0.65007 -2.89649 1.24312 1.17549 -2.59168 -0.74476 1.77125 3.00211 0.60744 -1.14838 2.74014 0.58408 -1.81060 2.64063 -1.78005 -1.39270 0.46981 0.31256 2.17507 2.71460 0.67282 -1.18964 -0.95093 3.01571 1.49845 -0.42898 -1.34795 0.66319 -1.38202 2.64628 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 -0.00320 -0.00070 0.00001 0.00002 0.00000 0.00023 -0.00001 -0.00004 0.00054 0.00091 0.00115 0.00001 -0.00004 0.00004 -0.00002 -0.00016 0.00019 0.00502 -0.00002 -0.00000 0.00004 -0.00062 0.00063 -0.00007 0.00016 -0.00080 0.00022 0.00005 0.00110 -0.00072 -0.00026 -0.00172 0.00115 -0.00088 0.00097 0.00006 -0.00193 -0.00666 -0.00238 -0.00039 0.00090 0.00014 0.00030 -0.00238 0.00181 -0.00226 0.00323 -0.00026 0.00075 -0.00024 0.00158 0.00027 -0.00117 -0.00031 0.00009 0.00004 0.00163 0.00112 0.00058 0.00043 0.00118 0.00080 -0.00656 0.00238 -0.00709 0.00185 0.00090 0.00295 0.00098 0.00303 0.00192 0.01295 -0.00063 0.01040 -0.00064 0.01039 -0.00321 -0.00252 -0.00213 -0.00145 -0.00119 -0.00051 0.00143 0.00101 0.00259 -0.00167 -0.00126 0.00196 0.00135 -0.00091 0.00023 -0.00119 -0.00110 0.00002 0.00006 -0.00320 -0.00070 0.00001 0.00002 0.00001 0.00023 -0.00001 -0.00004 0.00054 0.00091 0.00115 0.00001 -0.00004 0.00004 -0.00002 -0.00016 0.00019 0.00502 -0.00002 -0.00000 0.00004 -0.00062 0.00063 -0.00007 0.00016 -0.00080 0.00023 0.00005 0.00110 -0.00073 -0.00025 -0.00172 0.00115 -0.00088 0.00097 0.00006 -0.00193 -0.00668 -0.00240 -0.00044 0.00090 0.00014 0.00030 -0.00239 0.00181 -0.00227 0.00323 -0.00026 0.00074 -0.00024 0.00159 0.00027 -0.00118 -0.00031 0.00010 0.00004 0.00163 0.00112 0.00058 0.00043 0.00118 0.00080 -0.00655 0.00237 -0.00708 0.00184 0.00090 0.00295 0.00098 0.00303 0.00192 0.01295 -0.00062 0.01041 -0.00064 0.01039 -0.00321 -0.00252 -0.00213 -0.00145 -0.00119 -0.00051 0.00143 0.00101 0.00259 -0.00167 -0.00126 0.00196 0.00134 -0.00091 0.00023 -0.00119 -0.00110 1.83424 1.83537 3.53468 3.76039 1.81744 1.83586 1.84584 3.20578 1.81822 1.90583 3.44377 3.47855 3.47408 3.04066 1.85413 1.81554 1.84634 1.83895 1.85406 3.78825 1.87549 1.81642 1.82209 1.76530 1.55190 2.76064 1.81671 1.85146 1.92051 1.85875 2.17506 2.12643 1.72181 1.83788 1.68428 2.16335 1.81364 1.86932 2.81144 2.24739 1.81470 1.86926 1.93566 1.82445 1.76677 2.49555 2.64434 1.82424 2.29624 1.86641 2.91392 2.99806 2.84302 2.95095 3.36456 3.16979 3.02086 3.06381 1.24236 -0.35913 1.13176 -0.69147 2.71294 0.58111 1.48695 -0.64770 -2.90357 1.24496 1.17640 -2.58873 -0.74378 1.77428 3.00402 0.62038 -1.14900 2.75054 0.58344 -1.80020 2.63742 -1.78257 -1.39483 0.46836 0.31136 2.17456 2.71603 0.67383 -1.18704 -0.95260 3.01445 1.50041 -0.42763 -1.34886 0.66342 -1.38322 2.64518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.009156 0.002056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.204763e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.9939492131 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) -0.0187685326 0.000000 0.970625 0.000000 0.971207 1.534301 0.000000 3.612220 2.650851 4.018972 0.000000 3.959779 3.491768 3.463733 3.599202 0.000000 3.498584 2.847009 3.212893 2.639813 0.971485 0.000000 4.020663 3.590250 4.258689 3.345770 3.798634 3.429504 0.000000 4.641670 4.253761 4.995976 3.892824 4.754579 4.358999 0.962165 0.000000 4.518274 4.037175 4.098987 3.837204 0.976776 1.536096 3.395453 4.313489 0.000000 3.432692 3.228895 3.613163 3.751328 3.768048 3.504790 1.008545 1.579242 3.496884 0.000000 2.913775 1.990282 3.216075 0.961743 2.882939 1.963806 2.769012 3.471632 3.148092 3.004576 0.000000 3.199513 2.420623 3.532376 1.562890 3.114615 2.351919 1.822083 2.496934 3.101575 2.211555 0.981184 0.000000 5.486905 5.022083 5.246538 4.485350 2.783117 3.042163 2.784070 3.463356 1.837793 3.147648 3.892467 3.378227 0.000000 6.354703 5.824394 6.157827 4.928350 3.513767 3.726352 3.340109 3.856896 2.555361 3.878490 4.482807 3.950764 0.960724 0.000000 5.019848 4.550047 4.931404 4.021925 3.074576 3.082377 1.840286 2.486477 2.282044 2.321561 3.429099 2.731007 0.977052 1.558990 0.000000 2.773563 3.046820 2.798226 4.617848 4.100111 3.994396 2.610998 3.077708 4.086752 1.609044 3.751870 3.275166 4.179470 5.048249 3.577530 0.000000 2.878367 3.194765 2.564832 4.869633 3.595381 3.694478 3.082840 3.718688 3.635274 2.156639 3.932624 3.591556 3.957400 4.886878 3.568293 0.973215 0.000000 1.872164 2.269755 2.092183 4.220118 4.140915 3.879327 2.971288 3.460772 4.329330 2.084046 3.390850 3.109525 4.721371 5.599778 4.116188 0.981024 1.510235 0.000000 2.889397 3.162201 2.030056 4.944360 2.675496 3.031743 4.327323 5.178735 3.145503 3.653707 4.013777 4.116239 4.300364 5.245644 4.289239 2.841161 2.002001 2.813175 0.000000 3.174523 3.142433 2.408735 4.409924 1.696302 2.176398 4.035534 4.960615 2.228506 3.568368 3.510655 3.664049 3.611674 4.520890 3.721270 3.200418 2.449107 3.218519 0.992477 0.000000 3.670750 4.015710 2.740033 5.810142 3.193687 3.716558 5.221269 6.069520 3.676876 4.541190 4.899756 5.045070 4.883245 5.800661 5.007481 3.642913 2.734245 3.660370 0.961210 1.570111 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:2.4975,-.5501,.6263;1.7724,-.6522,1.2634;2.4312,.3727,.3309;-.3426,-1.2461,2.7471;-.6763,1.8054,.8679;-.5031,1.0484,1.4516;-1.1951,-1.7179,-.4537;-1.4355,-2.6069,-.7326;-1.4925,1.557,.3923;-.3878,-1.4554,-.9982;-.0984,-.8145,1.923;-.5621,-1.2893,1.2003;-2.7326,.6003,-.5692;-3.6785,.5155,-.4242;-2.3641,-.3041,-.5999;.9885,-.9555,-1.6652;.9944,.0128,-1.763;1.6619,-1.0804,-.9629;1.4138,1.7171,-.8;.6283,1.8742,-.2141;1.6985,2.5762,-1.1235; 1.3611388 1.0130559 0.9217238 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= 4.13D-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 -535.323492294424 -535.323492294 1 5.336082381446e+02 -2.058289851497e+03 5.933829403774e+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 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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. 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= 3.06D+01 1.02D+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= 1.68D+00 1.90D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.61D-02 1.36D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.53D-05 6.63D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 7.34D-08 3.93D-05. 38 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.10D-11 6.42D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.06D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 357 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.264 1.826 60.385 -0.080 -0.864 59.425 72.955 2.359 72.184 -0.633 -1.898 70.411 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1743.800S Mon Apr 24 07:03:40 2023 -19.15166 -19.14890 -19.13400 -19.12592 -19.12059 -19.11413 -19.10947 -1.04601 -1.03422 -1.02346 -1.02004 -1.00846 -0.99813 -0.99518 -0.57337 -0.55637 -0.54874 -0.54233 -0.52537 -0.52160 -0.52003 -0.44927 -0.43621 -0.41700 -0.40511 -0.39568 -0.38721 -0.36374 -0.34954 -0.34358 -0.32800 -0.32555 -0.32240 -0.31321 -0.30229 -0.00971 0.02683 0.02979 0.03964 0.07665 0.08887 0.09241 0.10779 0.11047 0.12309 0.13217 0.14318 0.14961 0.15606 0.16453 0.17489 0.17720 0.18958 0.19569 0.20315 0.21135 0.22274 0.22444 0.23503 0.23932 0.24700 0.24846 0.25076 0.25536 0.25569 0.26799 0.27767 0.28353 0.29110 0.30732 0.31876 0.35026 0.39590 0.41819 0.43166 0.44627 0.46276 0.49494 0.50899 0.51289 0.52943 0.54311 0.54725 0.55862 0.56621 0.59763 0.60835 0.61402 0.62500 0.63562 0.64170 0.89733 0.90696 0.94492 0.95182 0.96483 0.98578 0.98715 0.99028 0.99869 1.00804 1.01869 1.03806 1.04384 1.05273 1.06010 1.06816 1.07185 1.08572 1.09080 1.09371 1.13415 1.20494 1.21663 1.23971 1.26383 1.27594 1.30123 1.31684 1.32339 1.33136 1.34416 1.36357 1.38882 1.39806 1.41760 1.42277 1.44513 1.48201 1.49229 1.50649 1.51980 1.54967 1.55296 1.57536 1.60275 1.61052 1.65179 1.68618 1.69407 1.71455 1.73045 1.76006 1.77127 1.80931 1.83466 1.85386 2.00871 2.00974 2.02635 2.04181 2.11471 2.16242 2.18813 2.21665 2.25846 2.28466 2.30053 2.31836 2.38783 2.40595 2.44077 2.47389 2.47715 2.51633 2.60518 2.62978 2.63617 2.64181 2.67215 2.72414 2.74318 2.78143 2.81907 2.86755 3.03867 3.06720 3.07578 3.08902 3.11823 3.12144 3.12806 3.13097 3.14552 3.15013 3.16476 3.18235 3.19733 3.21357 3.28448 3.30042 3.30886 3.33134 3.34863 3.35578 3.39103 3.63197 3.67424 3.69586 3.70852 3.72436 3.75361 3.79228 3.87428 3.88360 3.90152 3.91354 3.92174 3.93181 3.94625 4.96304 4.98919 4.99429 5.00309 5.01087 5.03519 5.05721 5.36111 5.36643 5.39202 5.42683 5.44389 5.45811 5.47941 5.62075 5.62886 5.64955 5.66055 5.67298 5.68380 5.70152 49.86246 49.88235 49.90214 49.90946 49.91787 49.93957 49.94814 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 -0.614868 0.351042 0.316645 0.301760 -0.630185 0.312163 -0.752836 0.305720 0.361209 0.433498 -0.697213 0.359640 -0.648081 0.277229 0.356707 -0.630006 0.329838 0.323952 -0.767227 0.409099 0.301915 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 0.052818 0.043187 -0.013618 -0.035813 -0.014145 0.023784 -0.056213 -0.00000 -1.44443551e+00 -6.79143249e-01 4.60493094e-01 6.42637850e+01 1.82604069e+00 6.03849103e+01 -8.02471740e-02 -8.63800821e-01 5.94252203e+01 -5.3595 -3.9453 -0.0013 -0.0009 0.0007 3.2301 54.1219 62.9869 76.8113 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 54.1199 62.9863 76.8105 80.3307 98.5284 119.2932 157.6990 173.9583 185.7315 190.7992 206.1058 216.5260 226.6677 250.3267 265.4240 298.2744 312.9410 330.0532 335.7766 418.3305 427.6762 467.9986 469.4135 518.2261 527.8801 568.1255 624.7361 654.1813 679.5882 704.5837 712.3791 773.3905 821.5064 887.4099 998.8282 1140.0748 1639.8505 1644.8508 1653.8343 1679.6200 1683.9967 1716.8175 1738.5192 2983.3926 3275.8849 3491.0439 3524.3267 3570.9488 3608.3976 3672.4226 3694.4284 3703.5753 3746.8985 3873.3922 3883.4358 3886.2078 3896.4571 4.9851 5.9126 6.4999 6.4838 7.0605 4.5708 4.7498 1.3389 3.7344 5.0629 5.5473 5.4452 5.3480 5.8560 1.2277 4.2488 1.1984 4.4013 1.0466 1.0799 1.0763 1.0318 1.0791 1.0501 1.0530 1.0618 1.0847 1.0475 1.0721 1.0738 1.0458 1.0561 1.0525 1.0833 1.0455 1.0469 1.0742 1.0753 1.0710 1.0684 1.0766 1.0696 1.0686 1.0708 1.0661 1.0627 1.0629 1.0595 1.0568 1.0515 1.0611 1.0702 1.0813 1.0654 1.0684 1.0665 1.0697 0.0086 0.0138 0.0226 0.0247 0.0404 0.0383 0.0696 0.0239 0.0759 0.1086 0.1388 0.1504 0.1619 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3234923 2.538E-9 1.594E-5 0.1767972 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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:-1.1347,2.04,-1.1552;-.2467,1.7425,-1.4101;-1.0761,2.181,-.1961;1.9808,.5822,-2.2579;1.5575,.5147,1.3156;1.698,.6606,.3655;-.0678,-1.8364,-1.1865;-.3714,-2.4892,-1.8248;1.616,-.4549,1.4184;-.8921,-1.3695,-.8402;1.3237,.5287,-1.5578;.9251,-.3667,-1.604;1.3704,-2.2578,1.1597;2.0206,-2.9651,1.1631;.8893,-2.3133,.3112;-2.085,-.4263,-.3146;-1.9072,-.1146,.59;-1.985,.4049,-.8259;-.9753,1.3147,1.6371;-.0218,1.0393,1.6444;-1.1635,1.6958,2.4993; 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=readoutput=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:-1.1347,2.04,-1.1552;-.2467,1.7425,-1.4101;-1.0761,2.181,-.1961;1.9808,.5822,-2.2579;1.5575,.5147,1.3156;1.698,.6605,.3655;-.0678,-1.8364,-1.1865;-.3714,-2.4892,-1.8248;1.616,-.4549,1.4184;-.8921,-1.3695,-.8402;1.3237,.5287,-1.5578;.9251,-.3667,-1.604;1.3704,-2.2578,1.1597;2.0206,-2.9651,1.1631;.8893,-2.3133,.3112;-2.085,-.4263,-.3146;-1.9072,-.1146,.59;-1.985,.4049,-.8259;-.9753,1.3147,1.6371;-.0218,1.0393,1.6444;-1.1635,1.6958,2.4993; 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/ CONF56 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 35 395.9939492131 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) -0.0187685326 0.000000 0.970625 0.000000 0.971207 1.534301 0.000000 3.612220 2.650851 4.018972 0.000000 3.959779 3.491768 3.463733 3.599202 0.000000 3.498584 2.847009 3.212893 2.639813 0.971485 0.000000 4.020663 3.590250 4.258689 3.345770 3.798634 3.429504 0.000000 4.641670 4.253761 4.995976 3.892824 4.754579 4.358999 0.962165 0.000000 4.518274 4.037175 4.098987 3.837204 0.976776 1.536096 3.395453 4.313489 0.000000 3.432692 3.228895 3.613163 3.751328 3.768048 3.504790 1.008545 1.579242 3.496884 0.000000 2.913775 1.990282 3.216075 0.961743 2.882939 1.963806 2.769012 3.471632 3.148092 3.004576 0.000000 3.199513 2.420623 3.532376 1.562890 3.114615 2.351919 1.822083 2.496934 3.101575 2.211555 0.981184 0.000000 5.486905 5.022083 5.246538 4.485350 2.783117 3.042163 2.784070 3.463356 1.837793 3.147648 3.892467 3.378227 0.000000 6.354703 5.824394 6.157827 4.928350 3.513767 3.726352 3.340109 3.856896 2.555361 3.878490 4.482807 3.950764 0.960724 0.000000 5.019848 4.550047 4.931404 4.021925 3.074576 3.082377 1.840286 2.486477 2.282044 2.321561 3.429099 2.731007 0.977052 1.558990 0.000000 2.773563 3.046820 2.798226 4.617848 4.100111 3.994396 2.610998 3.077708 4.086752 1.609044 3.751870 3.275166 4.179470 5.048249 3.577530 0.000000 2.878367 3.194765 2.564832 4.869633 3.595381 3.694478 3.082840 3.718688 3.635274 2.156639 3.932624 3.591556 3.957400 4.886878 3.568293 0.973215 0.000000 1.872164 2.269755 2.092183 4.220118 4.140915 3.879327 2.971288 3.460772 4.329330 2.084046 3.390850 3.109525 4.721371 5.599778 4.116188 0.981024 1.510235 0.000000 2.889397 3.162201 2.030056 4.944360 2.675496 3.031743 4.327323 5.178735 3.145503 3.653707 4.013777 4.116239 4.300364 5.245644 4.289239 2.841161 2.002001 2.813175 0.000000 3.174523 3.142433 2.408735 4.409924 1.696302 2.176398 4.035534 4.960615 2.228506 3.568368 3.510655 3.664049 3.611674 4.520890 3.721270 3.200418 2.449107 3.218519 0.992477 0.000000 3.670750 4.015710 2.740033 5.810142 3.193687 3.716558 5.221269 6.069520 3.676876 4.541190 4.899756 5.045070 4.883245 5.800661 5.007481 3.642913 2.734245 3.660370 0.961210 1.570111 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:2.4975,-.5501,.6263;1.7724,-.6522,1.2634;2.4312,.3727,.3309;-.3426,-1.2461,2.7471;-.6763,1.8054,.8679;-.5031,1.0484,1.4516;-1.1951,-1.7179,-.4537;-1.4355,-2.6069,-.7326;-1.4925,1.557,.3923;-.3878,-1.4554,-.9982;-.0984,-.8145,1.923;-.5621,-1.2893,1.2003;-2.7326,.6003,-.5692;-3.6785,.5155,-.4242;-2.3641,-.3041,-.5999;.9885,-.9555,-1.6652;.9944,.0128,-1.763;1.6619,-1.0804,-.9629;1.4138,1.7171,-.8;.6283,1.8742,-.2141;1.6985,2.5762,-1.1235; 1.3611388 1.0130559 0.9217238 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= 4.13D-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 -535.323492294422 -535.323492294 1 5.336082288748e+02 -2.058289848681e+03 5.933829468312e+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. PT26.200S Mon Apr 24 07:03:44 2023 -19.15166 -19.14889 -19.13400 -19.12592 -19.12059 -19.11413 -19.10947 -1.04601 -1.03422 -1.02346 -1.02004 -1.00846 -0.99813 -0.99518 -0.57337 -0.55637 -0.54874 -0.54233 -0.52537 -0.52160 -0.52003 -0.44927 -0.43621 -0.41700 -0.40511 -0.39568 -0.38721 -0.36374 -0.34954 -0.34358 -0.32800 -0.32555 -0.32240 -0.31321 -0.30229 -0.00971 0.02683 0.02979 0.03964 0.07665 0.08887 0.09241 0.10779 0.11047 0.12309 0.13217 0.14318 0.14961 0.15606 0.16453 0.17489 0.17720 0.18958 0.19569 0.20315 0.21135 0.22274 0.22444 0.23503 0.23932 0.24700 0.24846 0.25076 0.25536 0.25569 0.26799 0.27767 0.28353 0.29110 0.30732 0.31876 0.35026 0.39590 0.41819 0.43166 0.44627 0.46276 0.49494 0.50899 0.51289 0.52943 0.54311 0.54725 0.55862 0.56621 0.59763 0.60835 0.61402 0.62500 0.63562 0.64170 0.89733 0.90696 0.94492 0.95182 0.96483 0.98578 0.98715 0.99028 0.99869 1.00804 1.01869 1.03806 1.04384 1.05273 1.06010 1.06816 1.07185 1.08572 1.09080 1.09371 1.13415 1.20494 1.21663 1.23971 1.26383 1.27594 1.30123 1.31684 1.32339 1.33136 1.34416 1.36357 1.38882 1.39806 1.41760 1.42277 1.44513 1.48201 1.49229 1.50649 1.51980 1.54967 1.55296 1.57536 1.60275 1.61052 1.65179 1.68618 1.69407 1.71455 1.73045 1.76006 1.77127 1.80931 1.83466 1.85386 2.00871 2.00974 2.02635 2.04181 2.11471 2.16242 2.18813 2.21665 2.25846 2.28466 2.30053 2.31836 2.38783 2.40595 2.44077 2.47389 2.47715 2.51633 2.60518 2.62978 2.63617 2.64181 2.67215 2.72414 2.74318 2.78143 2.81907 2.86755 3.03867 3.06720 3.07578 3.08902 3.11823 3.12144 3.12806 3.13097 3.14552 3.15013 3.16476 3.18235 3.19733 3.21357 3.28448 3.30042 3.30886 3.33134 3.34863 3.35578 3.39103 3.63197 3.67424 3.69586 3.70852 3.72436 3.75361 3.79228 3.87428 3.88360 3.90152 3.91354 3.92174 3.93181 3.94625 4.96304 4.98919 4.99429 5.00309 5.01087 5.03519 5.05721 5.36111 5.36643 5.39202 5.42683 5.44389 5.45811 5.47941 5.62075 5.62886 5.64955 5.66055 5.67298 5.68380 5.70152 49.86246 49.88235 49.90214 49.90946 49.91787 49.93957 49.94814 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 -0.614868 0.351042 0.316645 0.301760 -0.630186 0.312163 -0.752836 0.305720 0.361209 0.433498 -0.697213 0.359639 -0.648081 0.277228 0.356707 -0.630006 0.329838 0.323952 -0.767227 0.409099 0.301915 -0.00000 -3.6714 -1.7262 1.1705 4.2224 -45.8352 -40.9423 -45.9884 11.5866 -2.3705 -6.4435 -1.5799 3.3130 -1.7331 11.5866 -2.3705 -6.4435 -67.3002 -15.3471 29.7603 0.3676 9.6820 -8.0055 -4.2011 -7.3465 -11.4003 -5.7277 -704.0208 -429.6280 -362.2086 40.2355 -24.1466 80.5393 -35.4176 -6.9121 -55.1160 -198.5963 -219.3666 -143.1864 2.6801 -3.2500 29.6891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF56 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3234923 RMSD=3.799e-09 Dipole=1.0292499,-1.1642441,-0.587249 Quadrupole=-4.0198523,1.186089,2.8337633,-2.2701557,-6.9681095,6.189507 PG=C01 [X(H14O7)] 0 -1.1347387095 2.04004377 -1.155195513 0 -0.2467266849 1.7424571347 -1.4101253037 0 -1.0760807242 2.1809700654 -0.1960592619 0 1.9808174659 0.5821681123 -2.2579380826 0 1.5574776012 0.5146640444 1.3156427238 0 1.6980216564 0.6605501266 0.3655125711 0 -0.0678292812 -1.8363533165 -1.1864995791 0 -0.3714274952 -2.4892117499 -1.8247515313 0 1.6159930523 -0.4549273367 1.418400878 0 -0.8920520741 -1.3695411812 -0.8402243223 0 1.323667993 0.528667962 -1.5577656014 0 0.9251027342 -0.3667277563 -1.603959041 0 1.3704408106 -2.2577805014 1.1597363615 0 2.0205623234 -2.9651143686 1.163149229 0 0.8892736351 -2.3133399077 0.3111949693 0 -2.0850048389 -0.4263442277 -0.3146131568 0 -1.9072401283 -0.1145946859 0.5900186627 0 -1.9849510798 0.4048924484 -0.8259278901 0 -0.9752689637 1.3147353838 1.6371354438 0 -0.0217929137 1.0393404743 1.6443658826 0 -1.163460353 1.695835193 2.4992678871 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:-1.1347,2.04,-1.1552;-.2467,1.7425,-1.4101;-1.0761,2.181,-.1961;1.9808,.5822,-2.2579;1.5575,.5147,1.3156;1.698,.6605,.3655;-.0678,-1.8364,-1.1865;-.3714,-2.4892,-1.8248;1.616,-.4549,1.4184;-.8921,-1.3695,-.8402;1.3237,.5287,-1.5578;.9251,-.3667,-1.604;1.3704,-2.2578,1.1597;2.0206,-2.9651,1.1631;.8893,-2.3133,.3112;-2.085,-.4263,-.3146;-1.9072,-.1146,.59;-1.985,.4049,-.8259;-.9753,1.3147,1.6371;-.0218,1.0393,1.6444;-1.1635,1.6958,2.4993; 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/ CONF56 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 35 395.9939492131 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) -0.0187685326 0.000000 0.970625 0.000000 0.971207 1.534301 0.000000 3.612220 2.650851 4.018972 0.000000 3.959779 3.491768 3.463733 3.599202 0.000000 3.498584 2.847009 3.212893 2.639813 0.971485 0.000000 4.020663 3.590250 4.258689 3.345770 3.798634 3.429504 0.000000 4.641670 4.253761 4.995976 3.892824 4.754579 4.358999 0.962165 0.000000 4.518274 4.037175 4.098987 3.837204 0.976776 1.536096 3.395453 4.313489 0.000000 3.432692 3.228895 3.613163 3.751328 3.768048 3.504790 1.008545 1.579242 3.496884 0.000000 2.913775 1.990282 3.216075 0.961743 2.882939 1.963806 2.769012 3.471632 3.148092 3.004576 0.000000 3.199513 2.420623 3.532376 1.562890 3.114615 2.351919 1.822083 2.496934 3.101575 2.211555 0.981184 0.000000 5.486905 5.022083 5.246538 4.485350 2.783117 3.042163 2.784070 3.463356 1.837793 3.147648 3.892467 3.378227 0.000000 6.354703 5.824394 6.157827 4.928350 3.513767 3.726352 3.340109 3.856896 2.555361 3.878490 4.482807 3.950764 0.960724 0.000000 5.019848 4.550047 4.931404 4.021925 3.074576 3.082377 1.840286 2.486477 2.282044 2.321561 3.429099 2.731007 0.977052 1.558990 0.000000 2.773563 3.046820 2.798226 4.617848 4.100111 3.994396 2.610998 3.077708 4.086752 1.609044 3.751870 3.275166 4.179470 5.048249 3.577530 0.000000 2.878367 3.194765 2.564832 4.869633 3.595381 3.694478 3.082840 3.718688 3.635274 2.156639 3.932624 3.591556 3.957400 4.886878 3.568293 0.973215 0.000000 1.872164 2.269755 2.092183 4.220118 4.140915 3.879327 2.971288 3.460772 4.329330 2.084046 3.390850 3.109525 4.721371 5.599778 4.116188 0.981024 1.510235 0.000000 2.889397 3.162201 2.030056 4.944360 2.675496 3.031743 4.327323 5.178735 3.145503 3.653707 4.013777 4.116239 4.300364 5.245644 4.289239 2.841161 2.002001 2.813175 0.000000 3.174523 3.142433 2.408735 4.409924 1.696302 2.176398 4.035534 4.960615 2.228506 3.568368 3.510655 3.664049 3.611674 4.520890 3.721270 3.200418 2.449107 3.218519 0.992477 0.000000 3.670750 4.015710 2.740033 5.810142 3.193687 3.716558 5.221269 6.069520 3.676876 4.541190 4.899756 5.045070 4.883245 5.800661 5.007481 3.642913 2.734245 3.660370 0.961210 1.570111 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:2.4975,-.5501,.6263;1.7724,-.6522,1.2634;2.4312,.3727,.3309;-.3426,-1.2461,2.7471;-.6763,1.8054,.8679;-.5031,1.0484,1.4516;-1.1951,-1.7179,-.4537;-1.4355,-2.6069,-.7326;-1.4925,1.557,.3923;-.3878,-1.4554,-.9982;-.0984,-.8145,1.923;-.5621,-1.2893,1.2003;-2.7326,.6003,-.5692;-3.6785,.5155,-.4242;-2.3641,-.3041,-.5999;.9885,-.9555,-1.6652;.9944,.0128,-1.763;1.6619,-1.0804,-.9629;1.4138,1.7171,-.8;.6283,1.8742,-.2141;1.6985,2.5762,-1.1235; 1.3611388 1.0130559 0.9217238 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= 4.13D-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 -535.323492294422 -535.323492294 1 5.336082288748e+02 -2.058289848681e+03 5.933829468312e+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 7.1994 172.21 0.0257 0.000 35 36 0.69610 -535.058918983 2 Singlet-A 7.4433 166.57 0.0373 0.000 34 36 0.69717 3 Singlet-A 7.6722 161.60 0.0134 0.000 31 36 -0.41756 31 37 -0.14431 31 39 0.10236 32 36 0.18597 33 36 0.49133 4 Singlet-A 7.7169 160.67 0.0337 0.000 31 36 0.32564 32 36 -0.38702 33 36 0.45446 5 Singlet-A 7.8117 158.72 0.0509 0.000 31 36 0.39538 32 36 0.51150 32 38 0.15335 33 36 0.12895 33 38 0.12096 6 Singlet-A 7.9878 155.22 0.0269 0.000 30 36 0.66371 30 37 -0.11768 30 38 -0.11120 7 Singlet-A 8.1731 151.70 0.0608 0.000 29 36 0.63040 30 37 -0.10901 35 38 -0.23005 8 Singlet-A 8.1946 151.30 0.0500 0.000 29 36 0.19892 35 37 -0.41566 35 38 0.50719 9 Singlet-A 8.2922 149.52 0.0049 0.000 29 36 0.11672 35 37 0.53958 35 38 0.40543 35 39 0.10687 10 Singlet-A 8.4335 147.01 0.0257 0.000 31 38 -0.13915 32 36 0.13146 32 37 0.11593 32 38 -0.28765 33 36 0.11901 33 37 0.10092 33 38 -0.29562 34 37 -0.21893 34 38 0.40821 11 Singlet-A 8.4905 146.03 0.0199 0.000 32 36 0.10706 32 38 -0.21346 33 37 0.10849 33 38 -0.25570 34 37 0.52644 34 38 -0.21389 12 Singlet-A 8.5161 145.59 0.0182 0.000 32 38 0.14872 33 38 0.15670 34 37 0.39919 34 38 0.51487 13 Singlet-A 8.5872 144.38 0.0152 0.000 28 36 0.13401 31 36 -0.20832 31 37 0.46415 31 39 -0.33578 32 37 -0.14321 32 39 0.11490 33 37 -0.17769 14 Singlet-A 8.7000 142.51 0.0126 0.000 35 39 0.66756 15 Singlet-A 8.7459 141.76 0.0048 0.000 28 36 -0.29069 32 37 -0.30720 32 38 0.28402 33 37 0.33643 33 38 -0.26856 16 Singlet-A 8.8061 140.79 0.0161 0.000 28 36 0.53547 32 38 0.16258 33 37 0.21956 33 38 -0.11521 34 39 0.28035 35 39 -0.10422 17 Singlet-A 8.8415 140.23 0.0066 0.000 32 37 -0.15923 32 38 -0.32410 33 37 0.36328 33 38 0.41451 33 39 0.11695 34 39 0.15772 18 Singlet-A 8.8900 139.46 0.0081 0.000 28 36 -0.23084 33 37 -0.22499 34 39 0.60587 19 Singlet-A 8.9966 137.81 0.0139 0.000 30 37 -0.18022 31 38 0.31751 31 39 -0.22582 32 37 0.44583 32 39 0.13949 33 37 0.21786 20 Singlet-A 9.0177 137.49 0.0015 0.000 28 36 -0.14211 31 37 0.38012 31 38 -0.33778 31 39 0.14305 32 37 0.27960 32 38 0.25257 33 37 0.13280 33 38 0.13195 PT1663.900S Mon Apr 24 07:07:12 2023 -19.15166 -19.14889 -19.13400 -19.12592 -19.12059 -19.11413 -19.10947 -1.04601 -1.03422 -1.02346 -1.02004 -1.00846 -0.99813 -0.99518 -0.57337 -0.55637 -0.54874 -0.54233 -0.52537 -0.52160 -0.52003 -0.44927 -0.43621 -0.41700 -0.40511 -0.39568 -0.38721 -0.36374 -0.34954 -0.34358 -0.32800 -0.32555 -0.32240 -0.31321 -0.30229 -0.00971 0.02683 0.02979 0.03964 0.07665 0.08887 0.09241 0.10779 0.11047 0.12309 0.13217 0.14318 0.14961 0.15606 0.16453 0.17489 0.17720 0.18958 0.19569 0.20315 0.21135 0.22274 0.22444 0.23503 0.23932 0.24700 0.24846 0.25076 0.25536 0.25569 0.26799 0.27767 0.28353 0.29110 0.30732 0.31876 0.35026 0.39590 0.41819 0.43166 0.44627 0.46276 0.49494 0.50899 0.51289 0.52943 0.54311 0.54725 0.55862 0.56621 0.59763 0.60835 0.61402 0.62500 0.63562 0.64170 0.89733 0.90696 0.94492 0.95182 0.96483 0.98578 0.98715 0.99028 0.99869 1.00804 1.01869 1.03806 1.04384 1.05273 1.06010 1.06816 1.07185 1.08572 1.09080 1.09371 1.13415 1.20494 1.21663 1.23971 1.26383 1.27594 1.30123 1.31684 1.32339 1.33136 1.34416 1.36357 1.38882 1.39806 1.41760 1.42277 1.44513 1.48201 1.49229 1.50649 1.51980 1.54967 1.55296 1.57536 1.60275 1.61052 1.65179 1.68618 1.69407 1.71455 1.73045 1.76006 1.77127 1.80931 1.83466 1.85386 2.00871 2.00974 2.02635 2.04181 2.11471 2.16242 2.18813 2.21665 2.25846 2.28466 2.30053 2.31836 2.38783 2.40595 2.44077 2.47389 2.47715 2.51633 2.60518 2.62978 2.63617 2.64181 2.67215 2.72414 2.74318 2.78143 2.81907 2.86755 3.03867 3.06720 3.07578 3.08902 3.11823 3.12144 3.12806 3.13097 3.14552 3.15013 3.16476 3.18235 3.19733 3.21357 3.28448 3.30042 3.30886 3.33134 3.34863 3.35578 3.39103 3.63197 3.67424 3.69586 3.70852 3.72436 3.75361 3.79228 3.87428 3.88360 3.90152 3.91354 3.92174 3.93181 3.94625 4.96304 4.98919 4.99429 5.00309 5.01087 5.03519 5.05721 5.36111 5.36643 5.39202 5.42683 5.44389 5.45811 5.47941 5.62075 5.62886 5.64955 5.66055 5.67298 5.68380 5.70152 49.86246 49.88235 49.90214 49.90946 49.91787 49.93957 49.94814 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 -0.614868 0.351042 0.316645 0.301760 -0.630186 0.312163 -0.752836 0.305720 0.361209 0.433498 -0.697213 0.359639 -0.648081 0.277228 0.356707 -0.630006 0.329838 0.323952 -0.767227 0.409099 0.301915 -0.00000 -3.6714 -1.7262 1.1705 4.2224 -45.8352 -40.9423 -45.9884 11.5866 -2.3705 -6.4435 -1.5799 3.3130 -1.7331 11.5866 -2.3705 -6.4435 -67.3002 -15.3471 29.7603 0.3676 9.6820 -8.0055 -4.2011 -7.3465 -11.4003 -5.7277 -704.0208 -429.6280 -362.2086 40.2355 -24.1466 80.5393 -35.4176 -6.9121 -55.1160 -198.5963 -219.3666 -143.1864 2.6801 -3.2500 29.6891 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF56gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3234923 RMSD=3.799e-09 PG=C01 [X(H14O7)] 0 -1.1347387095 2.04004377 -1.155195513 0 -0.2467266849 1.7424571347 -1.4101253037 0 -1.0760807242 2.1809700654 -0.1960592619 0 1.9808174659 0.5821681123 -2.2579380826 0 1.5574776012 0.5146640444 1.3156427238 0 1.6980216564 0.6605501266 0.3655125711 0 -0.0678292812 -1.8363533165 -1.1864995791 0 -0.3714274952 -2.4892117499 -1.8247515313 0 1.6159930523 -0.4549273367 1.418400878 0 -0.8920520741 -1.3695411812 -0.8402243223 0 1.323667993 0.528667962 -1.5577656014 0 0.9251027342 -0.3667277563 -1.603959041 0 1.3704408106 -2.2577805014 1.1597363615 0 2.0205623234 -2.9651143686 1.163149229 0 0.8892736351 -2.3133399077 0.3111949693 0 -2.0850048389 -0.4263442277 -0.3146131568 0 -1.9072401283 -0.1145946859 0.5900186627 0 -1.9849510798 0.4048924484 -0.8259278901 0 -0.9752689637 1.3147353838 1.6371354438 0 -0.0217929137 1.0393404743 1.6443658826 0 -1.163460353 1.695835193 2.4992678871 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:-1.1347,2.04,-1.1552;-.2467,1.7425,-1.4101;-1.0761,2.181,-.1961;1.9808,.5822,-2.2579;1.5575,.5147,1.3156;1.698,.6605,.3655;-.0678,-1.8364,-1.1865;-.3714,-2.4892,-1.8248;1.616,-.4549,1.4184;-.8921,-1.3695,-.8402;1.3237,.5287,-1.5578;.9251,-.3667,-1.604;1.3704,-2.2578,1.1597;2.0206,-2.9651,1.1631;.8893,-2.3133,.3112;-2.085,-.4263,-.3146;-1.9072,-.1146,.59;-1.985,.4049,-.8259;-.9753,1.3147,1.6371;-.0218,1.0393,1.6444;-1.1635,1.6958,2.4993; 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/ CONF56 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 35 395.9939492131 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) -0.0187685326 0.000000 0.970625 0.000000 0.971207 1.534301 0.000000 3.612220 2.650851 4.018972 0.000000 3.959779 3.491768 3.463733 3.599202 0.000000 3.498584 2.847009 3.212893 2.639813 0.971485 0.000000 4.020663 3.590250 4.258689 3.345770 3.798634 3.429504 0.000000 4.641670 4.253761 4.995976 3.892824 4.754579 4.358999 0.962165 0.000000 4.518274 4.037175 4.098987 3.837204 0.976776 1.536096 3.395453 4.313489 0.000000 3.432692 3.228895 3.613163 3.751328 3.768048 3.504790 1.008545 1.579242 3.496884 0.000000 2.913775 1.990282 3.216075 0.961743 2.882939 1.963806 2.769012 3.471632 3.148092 3.004576 0.000000 3.199513 2.420623 3.532376 1.562890 3.114615 2.351919 1.822083 2.496934 3.101575 2.211555 0.981184 0.000000 5.486905 5.022083 5.246538 4.485350 2.783117 3.042163 2.784070 3.463356 1.837793 3.147648 3.892467 3.378227 0.000000 6.354703 5.824394 6.157827 4.928350 3.513767 3.726352 3.340109 3.856896 2.555361 3.878490 4.482807 3.950764 0.960724 0.000000 5.019848 4.550047 4.931404 4.021925 3.074576 3.082377 1.840286 2.486477 2.282044 2.321561 3.429099 2.731007 0.977052 1.558990 0.000000 2.773563 3.046820 2.798226 4.617848 4.100111 3.994396 2.610998 3.077708 4.086752 1.609044 3.751870 3.275166 4.179470 5.048249 3.577530 0.000000 2.878367 3.194765 2.564832 4.869633 3.595381 3.694478 3.082840 3.718688 3.635274 2.156639 3.932624 3.591556 3.957400 4.886878 3.568293 0.973215 0.000000 1.872164 2.269755 2.092183 4.220118 4.140915 3.879327 2.971288 3.460772 4.329330 2.084046 3.390850 3.109525 4.721371 5.599778 4.116188 0.981024 1.510235 0.000000 2.889397 3.162201 2.030056 4.944360 2.675496 3.031743 4.327323 5.178735 3.145503 3.653707 4.013777 4.116239 4.300364 5.245644 4.289239 2.841161 2.002001 2.813175 0.000000 3.174523 3.142433 2.408735 4.409924 1.696302 2.176398 4.035534 4.960615 2.228506 3.568368 3.510655 3.664049 3.611674 4.520890 3.721270 3.200418 2.449107 3.218519 0.992477 0.000000 3.670750 4.015710 2.740033 5.810142 3.193687 3.716558 5.221269 6.069520 3.676876 4.541190 4.899756 5.045070 4.883245 5.800661 5.007481 3.642913 2.734245 3.660370 0.961210 1.570111 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:2.4975,-.5501,.6263;1.7724,-.6522,1.2634;2.4312,.3727,.3309;-.3426,-1.2461,2.7471;-.6763,1.8054,.8679;-.5031,1.0484,1.4516;-1.1951,-1.7179,-.4537;-1.4355,-2.6069,-.7326;-1.4925,1.557,.3923;-.3878,-1.4554,-.9982;-.0984,-.8145,1.923;-.5621,-1.2893,1.2003;-2.7326,.6003,-.5692;-3.6785,.5155,-.4242;-2.3641,-.3041,-.5999;.9885,-.9555,-1.6652;.9944,.0128,-1.763;1.6619,-1.0804,-.9629;1.4138,1.7171,-.8;.6283,1.8742,-.2141;1.6985,2.5762,-1.1235; 1.3611388 1.0130559 0.9217238 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= 2.50D-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 -535.329145952042 -535.345126318605 -0.015980366564 -535.345233359458 -0.000107040853 -535.345301247968 -0.000067888510 -535.345315778023 -0.000014530055 -535.345316027879 -0.000000249857 -535.345316070333 -0.000000042454 -535.345316075329 -0.000000004995 -535.345316075350 -0.000000000021 -535.345316075 9 5.335465644882e+02 -2.058373325830e+03 5.935062645863e+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. PT531.200S Mon Apr 24 07:08:19 2023 -19.14936 -19.14647 -19.13278 -19.12442 -19.12004 -19.11357 -19.10971 -1.04286 -1.03111 -1.02090 -1.01775 -1.00631 -0.99605 -0.99337 -0.57001 -0.55327 -0.54592 -0.53972 -0.52358 -0.51999 -0.51836 -0.44766 -0.43536 -0.41602 -0.40418 -0.39543 -0.38763 -0.36399 -0.34780 -0.34200 -0.32741 -0.32481 -0.32197 -0.31308 -0.30297 -0.00962 0.02653 0.02865 0.03921 0.07562 0.08839 0.09144 0.10821 0.11095 0.12301 0.13159 0.14236 0.14897 0.15557 0.16230 0.17284 0.17627 0.18749 0.19347 0.19989 0.20774 0.21880 0.22149 0.23150 0.23508 0.24512 0.24588 0.24840 0.25211 0.25431 0.26491 0.27241 0.27957 0.29006 0.29998 0.31066 0.34064 0.37529 0.40442 0.41801 0.42833 0.44426 0.45737 0.47156 0.48543 0.49207 0.50643 0.51728 0.52382 0.52716 0.53748 0.54892 0.55249 0.56456 0.58357 0.59259 0.60831 0.61988 0.64281 0.65705 0.66622 0.67971 0.69060 0.69466 0.71114 0.74489 0.74989 0.76630 0.78998 0.80038 0.80576 0.82276 0.82834 0.83765 0.85172 0.85670 0.87344 0.87437 0.88353 0.89560 0.90054 0.91861 0.92005 0.93593 0.93827 0.95090 0.96034 0.96921 0.98859 0.99424 1.00696 1.00747 1.02398 1.03011 1.03780 1.05251 1.06355 1.07105 1.07589 1.08361 1.09551 1.10307 1.11589 1.11755 1.12991 1.14227 1.15230 1.16988 1.18773 1.19398 1.20028 1.22715 1.23295 1.25576 1.26362 1.27580 1.28784 1.29737 1.30083 1.32452 1.33476 1.35324 1.37402 1.37690 1.38473 1.39855 1.42386 1.42750 1.46871 1.47518 1.48562 1.50597 1.51966 1.53887 1.54046 1.55813 1.57433 1.60646 1.61822 1.65613 1.67568 1.70450 1.72254 1.74148 1.78645 1.85381 1.86505 1.90665 1.92650 1.94048 1.94921 1.99192 2.01797 2.03014 2.08115 2.11858 2.14677 2.17093 2.23511 2.24736 2.29472 2.64605 2.66935 2.69657 2.70873 2.72281 2.73721 2.75194 2.79952 2.84378 2.86140 2.89767 2.93479 2.97378 2.98390 3.07668 3.11818 3.13008 3.15977 3.17160 3.17736 3.18929 3.21183 3.25421 3.28192 3.29961 3.31843 3.32180 3.34590 3.35756 3.37393 3.38160 3.39660 3.41241 3.42164 3.42838 3.43422 3.44269 3.45378 3.46294 3.47233 3.49051 3.49190 3.50435 3.51432 3.52889 3.54233 3.55329 3.58393 3.62861 3.77006 3.80667 3.82853 3.85317 3.86810 3.91880 3.92989 3.98784 4.00803 4.04112 4.05227 4.07421 4.09648 4.13838 4.15681 4.16535 4.17422 4.21261 4.23270 4.27294 4.29802 4.31126 4.32265 4.33489 4.34745 4.37293 4.38741 4.42887 4.61925 4.62664 4.63902 4.64699 4.67983 4.70188 4.73075 4.80699 4.82581 4.83529 4.84491 4.86066 4.87190 4.89167 5.02584 5.04608 5.06686 5.07562 5.08821 5.10398 5.13760 5.15552 5.18066 5.18761 5.19101 5.21464 5.22011 5.22627 5.23725 5.25715 5.27068 5.27789 5.28619 5.29882 5.31456 5.33422 5.33671 5.34565 5.35338 5.36895 5.39513 5.42083 5.43075 5.45325 5.46794 5.47344 5.48376 5.49179 5.50561 5.52363 5.55528 5.56859 5.58221 5.59495 5.60067 5.60837 5.61503 5.62893 5.64209 5.65219 5.70740 5.73104 5.74504 5.76194 5.76589 5.78385 5.79055 5.80420 5.85029 5.88666 6.87714 6.95405 6.96339 6.97716 6.99129 6.99510 7.01258 7.02903 7.03752 7.04741 7.06956 7.08398 7.08822 7.14358 14.33987 14.34272 14.34537 14.35201 14.38233 14.38972 14.39734 14.40134 14.40638 14.41619 14.41712 14.42271 14.43505 14.44613 14.44974 14.45505 14.46472 14.47168 14.48159 14.48487 14.49403 14.64044 14.66079 14.66391 14.67370 14.67995 14.69194 14.72110 15.01531 15.04652 15.06639 15.07025 15.09369 15.09503 15.11028 49.98316 49.99141 50.02506 50.04077 50.05033 50.05585 50.07144 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 -0.614691 0.328081 0.296359 0.262023 -0.664716 0.303462 -0.771571 0.261638 0.370199 0.521348 -0.636623 0.374491 -0.636376 0.232126 0.385776 -0.644933 0.293114 0.329563 -0.709656 0.458838 0.261550 -0.00000 -3.4353 -1.6442 1.0781 3.9581 -45.3678 -40.6295 -45.5978 10.8224 -2.2618 -6.1735 -1.5028 3.2356 -1.7328 10.8224 -2.2618 -6.1735 -63.4732 -14.3929 28.7726 0.2030 9.1447 -7.9648 -3.7978 -7.2314 -11.1856 -5.5457 -698.4516 -427.9698 -359.3158 34.8251 -22.6181 77.4585 -32.9953 -7.1775 -53.2050 -196.3823 -218.7741 -142.1174 1.2470 -3.2235 28.1439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF56 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3453161 RMSD=7.995e-09 Dipole=0.9549482,-1.0968633,-0.5567783 Quadrupole=-3.8176453,1.0199519,2.7976934,-2.1903533,-6.528254,5.8177811 PG=C01 [X(H14O7)] 0 -1.1347387095 2.04004377 -1.155195513 0 -0.2467266849 1.7424571347 -1.4101253037 0 -1.0760807242 2.1809700654 -0.1960592619 0 1.9808174659 0.5821681123 -2.2579380826 0 1.5574776012 0.5146640444 1.3156427238 0 1.6980216564 0.6605501266 0.3655125711 0 -0.0678292812 -1.8363533165 -1.1864995791 0 -0.3714274952 -2.4892117499 -1.8247515313 0 1.6159930523 -0.4549273367 1.418400878 0 -0.8920520741 -1.3695411812 -0.8402243223 0 1.323667993 0.528667962 -1.5577656014 0 0.9251027342 -0.3667277563 -1.603959041 0 1.3704408106 -2.2577805014 1.1597363615 0 2.0205623234 -2.9651143686 1.163149229 0 0.8892736351 -2.3133399077 0.3111949693 0 -2.0850048389 -0.4263442277 -0.3146131568 0 -1.9072401283 -0.1145946859 0.5900186627 0 -1.9849510798 0.4048924484 -0.8259278901 0 -0.9752689637 1.3147353838 1.6371354438 0 -0.0217929137 1.0393404743 1.6443658826 0 -1.163460353 1.695835193 2.4992678871