Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF146 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0086,1.5898,-.9668;-.4033,1.562,-.1832;-1.2699,2.5099,-1.0683;2.9297,-.5108,-.0261;-.4824,-1.9246,-.1477;-.0286,-1.3598,.4866;-2.7644,-.4472,-.6248;-3.0035,-.7148,-1.5176;-1.3478,-1.4792,-.2753;-2.2193,.3604,-.7521;2.7172,.2859,-.5224;2.0678,-.0151,-1.1952;.7063,-.4893,-2.2329;.1739,.3088,-2.104;.3127,-1.1154,-1.5921;.3716,-.3713,3.156;-.423,-.0842,3.6176;.1419,-1.2386,2.8083;.7549,1.4483,1.0402;1.5034,1.0637,.5376;.5616,.7943,1.738; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071430/Gau-6392.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071430/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF146 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 7 7 7 11 11 12 13 13 16 16 16 19 19 2 3 10 19 11 6 9 15 8 9 10 12 20 13 14 15 17 18 21 20 21 0.9905 0.9618 1.7388 1.6885 0.9623 0.963 0.9815 1.8366 0.9623 1.7872 0.9826 0.9824 1.7894 1.7763 0.9681 0.9785 0.9628 0.9622 1.8454 0.9802 0.9757 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 2 2 3 6 6 9 8 8 9 4 4 12 12 12 14 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 10 10 9 15 15 9 10 10 12 20 20 14 15 15 18 21 21 20 21 21 106.0427 107.939 120.0173 103.5898 93.1901 94.5638 102.5784 104.2496 93.453 104.2134 101.7809 95.188 97.1017 95.5423 102.6525 104.1781 105.371 108.4354 100.2939 115.3055 104.7735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 5 1 11 5 11 16 1 5 1 11 5 11 16 2 9 10 12 15 20 21 2 9 10 12 15 20 21 19 7 7 13 13 19 19 19 7 7 13 13 19 19 5 2 5 2 1 5 4 5 2 5 2 1 5 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.8826 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 171.5741 169.6519 171.9638 167.5035 174.4895 178.5186 174.2042 175.4337 181.6032 183.2973 174.0022 184.5131 186.6832 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 2 2 3 3 3 3 10 10 6 6 15 15 6 6 9 9 4 4 20 20 4 4 12 12 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 16 16 16 16 7 7 7 7 19 19 19 19 7 7 7 7 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 8 9 8 9 20 21 20 21 8 10 8 10 12 14 12 14 14 15 14 15 2 21 2 21 2 20 2 20 -150.3608 -48.1749 87.1457 -170.6684 -121.03 128.1003 106.8962 -3.9735 152.5129 47.8596 59.4167 -45.2366 25.4856 -71.7899 129.0632 31.7877 137.7006 34.6249 35.6071 -67.4686 -125.0799 -6.754 -19.9037 98.4222 -63.1309 -173.5852 49.0908 -61.3636 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 364 245 383.5675144688 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= 3.03D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 61 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00122 0.00182 0.00359 0.00501 0.00586 0.00665 0.00816 0.00978 0.01224 0.01451 0.01539 0.01773 0.02200 0.02524 0.02801 0.02990 0.03237 0.03740 0.04379 0.04639 0.05149 0.05525 0.05954 0.06168 0.06351 0.06446 0.06524 0.07065 0.07269 0.07611 0.08004 0.08591 0.09193 0.09366 0.10320 0.12097 0.12723 0.16282 0.17221 0.26392 0.29628 0.48356 0.49277 0.50251 0.50409 0.50958 0.52887 0.53562 0.53890 0.54905 0.55183 0.55745 0.57633 0.58621 0.83943 1.18421 -6.69603858e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.86825 1.82305 3.36785 3.32906 1.82359 1.82375 1.85505 3.47171 1.82408 3.39683 1.85962 1.86335 3.44815 3.36290 1.84653 1.85260 1.82372 1.85418 3.46916 1.85443 1.85285 1.86546 1.76866 2.15951 1.83396 1.91681 1.64397 2.08862 1.85742 1.83126 1.83462 1.91077 1.69441 1.70263 1.82435 1.81198 1.83501 1.92037 1.70239 1.71279 1.71683 1.83041 2.89533 2.97596 2.98570 3.01112 2.99556 3.04612 3.13651 3.14730 3.08690 2.88943 3.10982 3.13504 3.25898 2.99212 2.26671 -1.74369 0.19602 2.46881 -2.26014 2.18183 1.72993 -0.11128 -2.07956 2.14699 2.28176 0.22513 -0.32071 -2.06838 1.54093 -0.20674 2.26611 0.41958 0.31915 -1.52738 -2.18387 -0.44806 -0.29902 1.43679 -1.73009 2.82066 0.15867 -1.57377 0.00005 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00001 0.00002 0.00003 0.00001 -0.00000 0.00000 -0.00004 0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00001 0.00002 -0.00005 0.00001 -0.00004 0.00005 -0.00001 -0.00008 0.00003 -0.00000 0.00002 -0.00000 -0.00002 -0.00002 0.00003 0.00002 -0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00006 -0.00002 0.00005 0.00001 -0.00002 -0.00004 -0.00000 -0.00002 0.00000 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 -0.00004 -0.00002 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00000 0.00004 0.00002 -0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00000 -0.00000 -0.00000 -0.00038 -0.00000 -0.00011 0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00008 0.00001 0.00000 -0.00002 0.00004 -0.00006 0.00006 0.00011 0.00017 0.00024 -0.00004 -0.00018 -0.00000 -0.00024 0.00006 -0.00006 -0.00002 0.00000 -0.00001 -0.00002 0.00007 -0.00006 -0.00009 -0.00005 0.00003 0.00005 0.00002 0.00001 -0.00002 -0.00009 -0.00021 -0.00008 -0.00011 0.00006 -0.00002 -0.00017 -0.00021 -0.00010 -0.00024 -0.00011 -0.00023 -0.00010 -0.00010 -0.00003 -0.00008 -0.00000 0.00009 0.00017 -0.00011 -0.00002 -0.00032 -0.00024 -0.00019 -0.00010 -0.00051 -0.00050 -0.00027 -0.00026 0.00038 0.00028 0.00034 0.00024 0.00007 0.00019 0.00009 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00004 -0.00000 -0.00000 -0.00000 -0.00038 -0.00000 -0.00011 0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00008 0.00001 0.00000 -0.00002 0.00004 -0.00006 0.00006 0.00011 0.00017 0.00024 -0.00004 -0.00018 -0.00000 -0.00024 0.00006 -0.00006 -0.00002 0.00000 -0.00001 -0.00002 0.00007 -0.00006 -0.00009 -0.00005 0.00003 0.00005 0.00002 0.00001 -0.00002 -0.00009 -0.00021 -0.00008 -0.00011 0.00006 -0.00002 -0.00017 -0.00021 -0.00010 -0.00024 -0.00011 -0.00023 -0.00010 -0.00010 -0.00003 -0.00008 -0.00000 0.00009 0.00017 -0.00011 -0.00002 -0.00032 -0.00024 -0.00019 -0.00010 -0.00051 -0.00050 -0.00027 -0.00026 0.00038 0.00028 0.00034 0.00024 0.00007 0.00019 0.00009 0.00020 1.86825 1.82306 3.36782 3.32910 1.82359 1.82375 1.85505 3.47134 1.82408 3.39672 1.85963 1.86335 3.44814 3.36286 1.84652 1.85262 1.82372 1.85417 3.46923 1.85444 1.85286 1.86543 1.76870 2.15945 1.83402 1.91692 1.64415 2.08886 1.85738 1.83108 1.83462 1.91053 1.69446 1.70257 1.82433 1.81199 1.83500 1.92036 1.70246 1.71273 1.71674 1.83036 2.89536 2.97600 2.98572 3.01113 2.99554 3.04603 3.13630 3.14723 3.08679 2.88949 3.10980 3.13488 3.25877 2.99202 2.26647 -1.74380 0.19579 2.46870 -2.26024 2.18180 1.72986 -0.11128 -2.07947 2.14716 2.28166 0.22510 -0.32104 -2.06862 1.54074 -0.20684 2.26560 0.41908 0.31887 -1.52764 -2.18349 -0.44779 -0.29868 1.43703 -1.73002 2.82085 0.15876 -1.57357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000025 0.001075 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.323203e-07 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 1 1 1 2 4 5 5 5 7 7 7 11 11 12 13 13 16 16 16 19 19 2 3 10 19 11 6 9 15 8 9 10 12 20 13 14 15 17 18 21 20 21 0.9886 0.9647 1.7822 1.7617 0.965 0.9651 0.9817 1.8372 0.9653 1.7975 0.9841 0.986 1.8247 1.7796 0.9771 0.9804 0.9651 0.9812 1.8358 0.9813 0.9805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 9 4 4 12 12 12 14 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 10 10 9 15 15 9 10 10 12 20 20 14 15 15 18 21 21 20 21 21 106.8828 101.3368 123.7306 105.0781 109.8252 94.1926 119.6693 106.4221 104.9237 105.1161 109.479 97.0823 97.5535 104.5273 103.8189 105.1383 110.0292 97.5399 98.1355 98.367 104.875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 5 1 11 5 11 16 1 5 1 11 5 11 2 9 10 12 15 20 21 2 9 10 12 15 20 19 7 7 13 13 19 19 19 7 7 13 13 19 5 2 5 2 1 5 4 5 2 5 2 1 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 165.8904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 170.5098 171.068 172.5243 171.633 174.5298 179.709 180.3272 176.8662 165.5521 178.1796 179.6248 186.7257 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 3 3 3 3 10 10 6 6 15 15 6 6 9 9 4 4 20 20 4 4 12 12 17 17 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 16 16 16 7 7 7 7 19 19 19 19 7 7 7 7 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 8 9 8 9 20 21 20 21 8 10 8 10 12 14 12 14 14 15 14 15 2 21 2 21 2 20 2 129.8728 -99.9059 11.231 141.4522 -129.4966 125.0096 99.1178 -6.376 -119.1498 123.0137 130.7353 12.8988 -18.3754 -118.5094 88.2886 -11.8454 129.8385 24.0401 18.2858 -87.5126 -125.1267 -25.6721 -17.1328 82.3219 -99.1268 161.6117 9.0911 -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) -0.0181527341 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0086,1.5898,-.9668;-.4033,1.562,-.1832;-1.2699,2.5099,-1.0683;2.9297,-.5108,-.0261;-.4824,-1.9246,-.1477;-.0286,-1.3598,.4866;-2.7644,-.4472,-.6248;-3.0035,-.7148,-1.5176;-1.3478,-1.4792,-.2753;-2.2193,.3604,-.7521;2.7172,.2859,-.5224;2.0678,-.0151,-1.1952;.7063,-.4893,-2.2329;.1739,.3088,-2.104;.3127,-1.1154,-1.5921;.3716,-.3713,3.156;-.423,-.0842,3.6176;.1419,-1.2386,2.8083;.7549,1.4483,1.0402;1.5034,1.0637,.5376;.5616,.7943,1.738; 0.000000 0.990522 0.000000 0.961822 1.559745 0.000000 4.561573 3.928163 5.277064 0.000000 3.646710 3.487660 4.596937 3.695469 0.000000 3.431123 3.020898 4.351159 3.120205 0.962971 0.000000 2.710930 3.131560 3.342843 5.725889 2.760006 3.090693 0.000000 3.097443 3.704784 3.688602 6.121224 3.113811 3.644526 0.962254 0.000000 3.164214 3.185872 4.067930 4.392856 0.981532 1.528038 1.787210 2.206601 0.000000 1.738788 2.250660 2.371026 5.272463 2.933094 3.048345 0.982602 1.535223 2.090734 0.000000 3.972371 3.388437 4.597981 0.962329 3.906942 3.356482 5.531392 5.892237 4.438578 4.942465 0.000000 3.477372 3.101252 4.187084 1.534726 3.353582 3.005213 4.884865 5.129428 3.828274 4.326247 0.982378 0.000000 2.977740 3.104937 3.775833 3.132733 2.796587 2.948477 3.825412 3.784848 3.005229 3.387346 2.751474 1.776311 0.000000 2.081466 2.364965 2.828736 3.547388 3.040652 3.088079 3.375374 3.389289 2.976009 2.749115 2.995090 2.125467 0.968062 0.000000 3.074903 3.109070 3.990176 3.109194 1.836627 2.120697 3.294036 3.341090 2.150230 3.048693 2.981587 2.109152 0.978520 1.519743 0.000000 4.769508 3.935542 5.370347 4.085208 3.749216 2.874517 4.912723 5.775130 3.994711 4.745714 4.411798 4.683608 5.400555 5.307426 4.806428 0.000000 4.915482 4.142070 5.422605 4.969852 4.191451 3.403782 4.859215 5.781632 4.237473 4.745431 5.209370 5.419553 5.972270 5.766048 5.361530 0.962797 0.000000 4.855397 4.134002 5.574282 4.041739 3.098131 2.331095 4.567169 5.374141 3.433020 4.561664 4.477704 4.607998 5.127736 5.150336 4.405464 0.962250 1.518799 0.000000 2.675451 1.688543 3.110098 3.115281 3.783946 2.967402 4.330184 5.034564 3.836951 3.638950 2.764745 2.976960 3.803964 3.394404 3.700995 2.816754 3.221615 3.274329 0.000000 2.974941 2.098464 3.515907 2.198004 3.652844 2.867611 4.674240 5.263024 3.906017 4.002125 1.789409 2.117772 3.274621 3.052134 3.271445 3.193143 3.809905 3.508661 0.980221 0.000000 3.227103 2.282871 3.764716 3.228474 3.469565 2.560096 4.264537 5.058270 3.587182 3.757987 3.164542 3.395130 4.175688 3.891853 3.846862 1.845362 2.296571 2.335458 0.975668 1.549357 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:-1.2347,.1698,1.696;-.2555,.0617,1.593;-1.4,.2051,2.6429;1.9236,1.9856,-1.0491;-.6082,-.5953,-1.814;.2147,-.6115,-1.3142;-2.3644,-1.6508,.0352;-3.2028,-1.2562,-.2243;-1.246,-1.0509,-1.2232;-2.0128,-1.0422,.7218;1.4918,2.3045,-.2504;.5329,2.2512,-.4569;-1.1908,1.9112,-.719;-1.3829,1.576,.1686;-1.0482,1.0902,-1.232;2.5258,-1.9842,-.2957;2.3512,-2.8176,.1536;2.0357,-2.054,-1.1208;1.4112,.0331,1.3237;1.5156,.8455,.7853;1.7284,-.6887,.749; 1.1421081 0.9942782 0.7912744 -19.13794 -19.12314 -19.12258 -19.12250 -19.12200 -19.11955 -19.11340 -1.02932 -1.02570 -1.01748 -1.01437 -1.00518 -1.00174 -0.99249 -0.54126 -0.54010 -0.53253 -0.52793 -0.52744 -0.52377 -0.52085 -0.43605 -0.41956 -0.41027 -0.40760 -0.40011 -0.39275 -0.37624 -0.33301 -0.32626 -0.32381 -0.32330 -0.31985 -0.31794 -0.31528 0.00087 0.03886 0.04837 0.06086 0.08558 0.09216 0.10483 0.11131 0.11601 0.13006 0.14337 0.14684 0.15257 0.15883 0.16188 0.16484 0.17575 0.18485 0.19470 0.20126 0.20521 0.21130 0.22342 0.22905 0.23278 0.24046 0.24512 0.25659 0.25686 0.26301 0.27699 0.27884 0.28575 0.29659 0.30137 0.35466 0.37340 0.40190 0.41216 0.45007 0.47316 0.47485 0.49363 0.51649 0.51889 0.53797 0.54199 0.54865 0.56863 0.57874 0.58498 0.61217 0.63830 0.64414 0.65359 0.68130 0.91660 0.94212 0.95115 0.96097 0.96603 0.97402 0.98543 0.99595 1.00961 1.01466 1.03646 1.04228 1.05499 1.06229 1.07079 1.07930 1.08346 1.09726 1.10755 1.11620 1.13498 1.20900 1.22390 1.22927 1.25465 1.26061 1.29412 1.30910 1.31919 1.33230 1.34634 1.35095 1.38548 1.40076 1.41086 1.41753 1.43923 1.45227 1.46569 1.49799 1.51568 1.53299 1.56261 1.59423 1.59961 1.61335 1.64661 1.67026 1.67862 1.68972 1.71783 1.73941 1.77759 1.79025 1.80703 1.84295 1.98513 2.02574 2.03436 2.05965 2.08731 2.13495 2.16343 2.24299 2.29288 2.32085 2.33082 2.39166 2.41490 2.44456 2.53365 2.56943 2.58910 2.62904 2.63357 2.68031 2.69030 2.71176 2.72872 2.74360 2.75038 2.76467 2.79402 2.82863 3.07207 3.08297 3.08796 3.10483 3.11458 3.12254 3.12667 3.12774 3.13782 3.14904 3.15971 3.18135 3.21204 3.22092 3.29531 3.31373 3.31537 3.32497 3.33812 3.35145 3.38995 3.68011 3.69071 3.70067 3.71373 3.73325 3.76002 3.78995 3.87739 3.90416 3.91068 3.92987 3.93941 3.94485 3.94737 4.98418 5.00370 5.00585 5.02367 5.02939 5.05881 5.07030 5.35584 5.36668 5.38080 5.40848 5.43154 5.46993 5.49250 5.60240 5.66044 5.66614 5.68896 5.69635 5.71491 5.77245 49.85971 49.87846 49.89827 49.91113 49.91808 49.95010 49.97003 1-A. -0.3247 -4.5173 0.5263 4.5595 -49.3048 -56.3466 -48.1390 -6.6490 -11.9554 0.3829 1.9587 -5.0831 3.1244 -6.6490 -11.9554 0.3829 -50.0165 -60.2086 30.2414 30.0848 -8.4515 -9.1038 -3.9856 2.6145 2.5893 -12.8513 -826.5272 -753.8774 -381.1454 37.7645 -10.5420 -123.9255 12.7597 -78.8621 -6.9417 -296.4776 -193.9673 -178.1455 -1.1176 -15.4892 -2.9891 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:-.9157,1.5443,-.9057;-.2832,1.7964,-.1889;-1.3561,2.3547,-1.1886;3.089,-.3776,.0419;-.4636,-2.5297,-1.0329;.1181,-2.956,-.3915;-1.9797,-.6578,.3344;-2.9429,-.7092,.3704;-1.0503,-1.9505,-.5;-1.7632,.1671,-.1565;2.788,.4147,-.4194;2.1245,.0943,-1.0748;.7941,-.2981,-2.1895;.1685,.3903,-1.8903;.414,-1.1296,-1.8358;-.4368,-.1546,2.5889;-.9687,.2401,3.2908;-1.0743,-.3703,1.8748;.9087,1.8182,1.1081;1.6263,1.3345,.6455;.4933,1.1515,1.6948; 0.000000 0.988633 0.000000 0.964719 1.569091 0.000000 4.541921 4.018852 5.360794 0.000000 4.100998 4.411400 4.967706 4.290402 0.000000 4.646054 4.773661 5.568826 3.957571 0.965087 0.000000 2.742137 3.029113 3.432709 5.084836 2.769835 3.195186 0.000000 3.288793 3.696643 3.786222 6.049932 3.380927 3.872791 0.965264 0.000000 3.520880 3.837344 4.370635 4.461145 0.981650 1.545291 1.797524 2.424982 0.000000 1.782191 2.201432 2.452818 4.886695 3.119263 3.653523 0.984070 1.561159 2.260658 0.000000 3.902519 3.375541 4.639872 0.965004 4.429343 4.300154 4.944651 5.893252 4.509317 4.565511 0.000000 3.372537 3.078785 4.151739 1.549123 3.685918 3.714495 4.404127 5.330419 3.819924 3.995382 0.986041 0.000000 2.822391 3.090280 3.558406 3.201903 2.810680 3.279413 3.767437 4.548352 2.997836 3.299885 2.759908 1.779569 0.000000 1.864539 2.252931 2.583684 3.585007 3.108279 3.666994 3.265363 4.000061 2.982960 2.605225 3.004296 2.139821 0.977143 0.000000 3.127783 3.429284 3.961376 3.353602 1.837152 2.347160 3.265292 4.038939 2.145335 3.040009 3.166533 2.236781 0.980352 1.540622 0.000000 3.914997 3.397952 4.627104 4.355238 4.331167 4.127795 2.777803 3.392569 3.625348 3.065908 4.446725 4.477124 4.936469 4.552570 4.609990 0.000000 4.394751 3.873030 4.968465 5.234665 5.159556 4.995561 3.250903 3.650619 4.379017 3.538400 5.282893 5.352321 5.781937 5.306502 5.483572 0.965072 0.000000 3.379661 3.095118 4.109655 4.548890 3.672960 3.639206 1.809777 2.422783 2.852648 2.211284 4.560380 4.375889 4.473811 4.037204 4.069408 0.981188 1.545532 0.000000 2.731115 1.761663 3.269854 3.272940 5.037054 5.066318 3.882331 4.665524 4.541787 3.385970 2.799091 3.035629 3.920012 3.402543 4.195381 2.809797 3.283156 3.051207 0.000000 2.985281 2.134420 3.646804 2.331316 4.702858 4.664630 4.131525 5.013002 4.389563 3.673541 1.824683 2.178397 3.375673 3.073551 3.701110 3.201664 3.863873 3.422130 0.981324 0.000000 2.983678 2.137171 3.630701 3.436237 4.680516 4.622239 3.352627 4.125989 4.101560 3.080325 3.205992 3.383642 4.156913 3.679381 4.204149 1.835798 2.348428 2.192167 0.980487 1.555106 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:-.0374,.2357,1.9906;-.3325,1.0209,1.4674;-.0462,.4982,2.9189;-2.3838,.2366,-1.8982;.8052,-2.478,-.9664;.7327,-2.2026,-1.8885;2.0953,-.4492,.4089;2.9372,-.5927,.8586;1.3517,-1.7858,-.5353;1.4378,-.2379,1.11;-2.5829,.3751,-.9642;-2.2133,-.4141,-.5028;-1.4628,-1.6847,.4919;-1.021,-1.0986,1.1369;-.7263,-2.0248,-.0584;1.6338,1.7666,-1.2016;2.2667,2.47,-1.0115;1.9228,1.0066,-.6523;-.7697,2.1624,.1989;-1.4253,1.6034,-.271;.0476,2.0979,-.339; 1.1214218 1.1045285 0.8224445 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.25D-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 -1.27751327e-01 -1.77725697e+00 2.07063037e-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 0.000393316 -0.002598194 -0.001920039 0.000569180 0.000463091 0.000300979 -0.000951384 0.002716005 -0.000385245 0.001795279 -0.002483210 0.001811469 0.000821835 -0.002362077 -0.001097462 0.002524437 0.001269861 0.002890056 -0.001123774 -0.001375130 0.002343440 -0.001907840 -0.001311550 -0.002742220 -0.002098200 0.000576834 -0.000180109 0.001608810 0.002228314 -0.000284297 0.001290933 0.002275436 0.000004553 -0.001046689 -0.000437918 -0.002029583 0.002038390 -0.000701809 -0.002270281 -0.002843689 0.003673936 0.000675883 -0.001117639 -0.001796032 0.001049515 0.002344902 0.002323697 -0.001007380 -0.002788718 0.001244462 0.002193911 -0.000633196 -0.004114219 -0.001260667 -0.000485087 0.002081133 0.000360318 0.001739803 -0.000321885 -0.000825858 -0.000130669 -0.001350744 0.002373017 0.004114219 0.001784709 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361013884823 -535.361014497224 -0.000000612401 -535.361014499089 -0.000000001865 -535.361014503963 -0.000000004874 -535.361014504201 -0.000000000238 -535.361014504199 0.000000000001 -535.361014504 6 5.335099010810e+02 -2.039939954606e+03 5.839427565190e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13731.300S Mon Apr 24 16:17:51 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 -0.791818 0.438585 0.345784 0.310539 -0.684139 0.307898 -0.729343 0.309807 0.398175 0.417144 -0.739912 0.423762 -0.720339 0.346841 0.359826 -0.630133 0.316513 0.318539 -0.807249 0.398317 0.411203 -0.00000 -19.13345 -19.12987 -19.12385 -19.12344 -19.12105 -19.11380 -19.11233 -1.03007 -1.01749 -1.01402 -1.01219 -1.00574 -0.99787 -0.99002 -0.55090 -0.53814 -0.53165 -0.53010 -0.52827 -0.52039 -0.51928 -0.43646 -0.41507 -0.41243 -0.40361 -0.39224 -0.39068 -0.37471 -0.33337 -0.32787 -0.32328 -0.32240 -0.32094 -0.31579 -0.31362 0.00610 0.04720 0.05190 0.05535 0.08246 0.09554 0.10495 0.11317 0.11454 0.12902 0.14339 0.15017 0.15423 0.16009 0.16515 0.16681 0.17658 0.18833 0.19666 0.20636 0.20734 0.22130 0.22862 0.23403 0.23743 0.24533 0.25715 0.26279 0.27024 0.27235 0.27687 0.28422 0.29226 0.29371 0.31327 0.32066 0.36881 0.39525 0.42299 0.45006 0.46984 0.47436 0.50223 0.51473 0.52151 0.54429 0.55250 0.57378 0.57699 0.58163 0.60290 0.61760 0.62492 0.62971 0.64088 0.66591 0.92902 0.93617 0.96660 0.97538 0.98282 0.98990 0.99508 1.00304 1.00661 1.02733 1.03334 1.04493 1.05643 1.07065 1.07382 1.08857 1.09217 1.09673 1.11402 1.12233 1.13577 1.20709 1.22958 1.24980 1.25933 1.27292 1.28693 1.29543 1.31045 1.33558 1.35093 1.37283 1.37768 1.38173 1.40604 1.43330 1.43714 1.44339 1.46057 1.49376 1.50018 1.54085 1.58295 1.59735 1.60488 1.62044 1.62858 1.64887 1.67669 1.71586 1.72058 1.75689 1.76288 1.78862 1.80177 1.84596 2.01798 2.03099 2.03296 2.04195 2.05496 2.20430 2.25405 2.28591 2.30135 2.33894 2.35283 2.37918 2.40066 2.44200 2.53982 2.57660 2.57936 2.59324 2.60390 2.68036 2.68914 2.70687 2.72647 2.75298 2.76326 2.78295 2.80404 2.83736 3.06437 3.07436 3.08473 3.09438 3.09976 3.10313 3.12185 3.12984 3.13580 3.14285 3.15547 3.17918 3.18587 3.20900 3.27975 3.30542 3.31466 3.32495 3.33845 3.35017 3.38010 3.68432 3.69339 3.70366 3.71789 3.72272 3.74069 3.75789 3.89673 3.89991 3.90981 3.91137 3.93166 3.93632 3.95947 4.99934 5.00568 5.01414 5.01652 5.02870 5.04927 5.06646 5.34164 5.37027 5.38429 5.42109 5.45145 5.45714 5.49131 5.64111 5.64689 5.65499 5.67066 5.69446 5.72796 5.74089 49.87581 49.89229 49.90085 49.91217 49.91934 49.93170 49.96594 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 -0.768623 0.410217 0.359536 0.310345 -0.712660 0.308293 -0.717371 0.339504 0.398028 0.395559 -0.733062 0.411424 -0.780875 0.375311 0.404863 -0.738621 0.319111 0.409483 -0.812840 0.411031 0.411346 -0.00000 3.01767843e+00 5.59072865e-01 5.01665182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6702 1.4210 1.2751 7.9042 -47.9684 -64.7756 -33.4898 4.9194 7.9727 4.7363 0.7762 -16.0310 15.2548 4.9194 7.9727 4.7363 88.6720 31.0676 19.3143 28.9679 10.6656 7.8382 -5.6875 -5.3614 -5.5611 -7.0484 -747.6574 -905.3064 -235.6542 25.5098 28.5100 85.5372 -22.5642 37.4539 56.3266 -249.7689 -165.5047 -179.4437 -5.3743 11.2207 -15.8141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3610145 6.097E-9 3.144E-5 7.0805217,-0.697506,-6.3830156,-10.5054062,-0.9248984,-6.2865934 C01 [X(H14O7)] -2.7204644 -0.2359431 1.4879576 0.000019625 -0.000009166 -0.000065938 -0.000005866 -0.000014983 0.000065196 0.000009725 0.000001254 -0.000012250 -0.000036801 -0.000012291 0.000052038 0.000017646 0.000103061 0.000019333 0.000009696 -0.000037230 -0.000028712 -0.000049802 -0.000030320 0.000045039 0.000002706 0.000033233 -0.000025799 -0.000000866 -0.000015960 -0.000017842 0.000029377 0.000024730 -0.000031344 0.000002390 0.000010424 -0.000022705 0.000010732 -0.000043463 0.000023624 -0.000039774 0.000050842 -0.000026260 0.000046321 -0.000020150 -0.000016689 0.000004108 -0.000065162 0.000016951 -0.000054788 0.000037557 0.000015423 -0.000012518 -0.000019615 -0.000031454 0.000009929 0.000008813 0.000011677 0.000021006 0.000012884 0.000015152 0.000025014 -0.000021679 0.000024192 -0.000007860 0.000007220 -0.000009632 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:-.9157,1.5443,-.9057;-.2832,1.7964,-.1889;-1.3561,2.3547,-1.1886;3.089,-.3776,.0419;-.4636,-2.5297,-1.0329;.1181,-2.956,-.3915;-1.9797,-.6578,.3344;-2.9429,-.7092,.3704;-1.0503,-1.9505,-.5;-1.7632,.1671,-.1565;2.788,.4147,-.4194;2.1245,.0943,-1.0748;.7941,-.2981,-2.1895;.1685,.3903,-1.8903;.414,-1.1296,-1.8358;-.4368,-.1546,2.5889;-.9687,.2401,3.2908;-1.0743,-.3703,1.8748;.9087,1.8182,1.1081;1.6263,1.3345,.6455;.4933,1.1515,1.6948; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF146 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9157,1.5443,-.9057;-.2832,1.7964,-.1889;-1.3561,2.3547,-1.1886;3.089,-.3776,.0419;-.4636,-2.5297,-1.0329;.1181,-2.956,-.3915;-1.9797,-.6578,.3344;-2.9429,-.7092,.3704;-1.0503,-1.9505,-.5;-1.7632,.1671,-.1565;2.788,.4147,-.4194;2.1245,.0943,-1.0748;.7941,-.2981,-2.1895;.1685,.3903,-1.8903;.414,-1.1296,-1.8358;-.4368,-.1546,2.5889;-.9687,.2401,3.2908;-1.0743,-.3703,1.8748;.9087,1.8182,1.1081;1.6263,1.3345,.6455;.4933,1.1515,1.6948; Optimization 7H2O-solo/ CONF146 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF146/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 1 1 1 2 4 5 5 5 7 7 7 11 11 12 13 13 16 16 16 19 19 2 3 10 19 11 6 9 15 8 9 10 12 20 13 14 15 17 18 21 20 21 0.9886 0.9647 1.7822 1.7617 0.965 0.9651 0.9817 1.8372 0.9653 1.7975 0.9841 0.986 1.8247 1.7796 0.9771 0.9804 0.9651 0.9812 1.8358 0.9813 0.9805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 6 6 9 8 8 9 4 4 12 12 12 14 17 17 18 2 2 20 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 10 10 9 15 15 9 10 10 12 20 20 14 15 15 18 21 21 20 21 21 106.8828 101.3368 123.7306 105.0781 109.8252 94.1926 119.6693 106.4221 104.9237 105.1161 109.479 97.0823 97.5535 104.5273 103.8189 105.1383 110.0292 97.5399 98.1355 98.367 104.875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 5 1 11 5 11 16 1 5 1 11 5 11 16 2 9 10 12 15 20 21 2 9 10 12 15 20 21 19 7 7 13 13 19 19 19 7 7 13 13 19 19 5 2 5 2 1 5 4 5 2 5 2 1 5 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 165.8904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.5098 171.068 172.5243 171.633 174.5298 179.709 180.3272 176.8662 165.5521 178.1796 179.6248 186.7257 171.4356 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 2 2 3 3 3 3 10 10 6 6 15 15 6 6 9 9 4 4 20 20 4 4 12 12 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 16 16 16 16 7 7 7 7 19 19 19 19 7 7 7 7 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 8 9 8 9 20 21 20 21 8 10 8 10 12 14 12 14 14 15 14 15 2 21 2 21 2 20 2 20 129.8728 -99.9059 11.231 141.4522 -129.4966 125.0096 99.1178 -6.376 -119.1498 123.0137 130.7353 12.8988 -18.3754 -118.5094 88.2886 -11.8454 129.8385 24.0401 18.2858 -87.5126 -125.1267 -25.6721 -17.1328 82.3219 -99.1268 161.6117 9.0911 -90.1705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00102 0.00121 0.00198 0.00245 0.00288 0.00387 0.00475 0.00622 0.00690 0.00781 0.00881 0.00939 0.00994 0.01061 0.01135 0.01199 0.01263 0.01337 0.01492 0.01516 0.01545 0.01614 0.01668 0.01815 0.01918 0.01942 0.01984 0.02043 0.02205 0.02848 0.04376 0.04752 0.05883 0.06362 0.06437 0.06667 0.07118 0.08688 0.11171 0.13168 0.19520 0.41019 0.42895 0.44332 0.45221 0.45623 0.45669 0.46891 0.47676 0.48367 0.52670 0.52698 0.52730 0.52741 0.52857 0.92116 Angle between quadratic step and forces= 68.27 degrees. 1 2 3 0.02911835 0.00032840 0.00000002 0.00021464 0.00004613 0.00004613 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 1.86825 1.82305 3.36785 3.32906 1.82359 1.82375 1.85505 3.47171 1.82408 3.39683 1.85962 1.86335 3.44815 3.36290 1.84653 1.85260 1.82372 1.85418 3.46916 1.85443 1.85285 1.86546 1.76866 2.15951 1.83396 1.91681 1.64397 2.08862 1.85742 1.83126 1.83462 1.91077 1.69441 1.70263 1.82435 1.81198 1.83501 1.92037 1.70239 1.71279 1.71683 1.83041 2.89533 2.97596 2.98570 3.01112 2.99556 3.04612 3.13651 3.14730 3.08690 2.88943 3.10982 3.13504 3.25898 2.99212 2.26671 -1.74369 0.19602 2.46881 -2.26014 2.18183 1.72993 -0.11128 -2.07956 2.14699 2.28176 0.22513 -0.32071 -2.06838 1.54093 -0.20674 2.26611 0.41958 0.31915 -1.52738 -2.18387 -0.44806 -0.29902 1.43679 -1.73009 2.82066 0.15867 -1.57377 0.00005 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00001 0.00002 0.00003 0.00001 -0.00000 0.00000 -0.00004 0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00001 0.00002 -0.00005 0.00001 -0.00004 0.00005 -0.00001 -0.00008 0.00003 -0.00000 0.00002 -0.00000 -0.00002 -0.00002 0.00003 0.00002 -0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 -0.00006 -0.00002 0.00005 0.00001 -0.00002 -0.00004 -0.00000 -0.00002 0.00000 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 -0.00004 -0.00002 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00000 0.00004 0.00002 -0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00002 -0.00143 -0.00104 0.00005 -0.00002 0.00002 -0.00450 0.00010 0.00327 0.00042 -0.00003 -0.00231 0.00163 -0.00010 0.00021 -0.00008 -0.00005 0.00018 0.00025 -0.00008 -0.00003 -0.00398 -0.00745 0.00087 0.00364 0.00318 -0.01427 -0.00153 -0.01135 -0.00035 -0.01171 0.00624 -0.00340 -0.00442 -0.00025 0.00036 0.00515 -0.00062 -0.00354 -0.00070 -0.00011 0.00015 0.00165 0.01005 0.00188 -0.00261 -0.00162 -0.00251 -0.00069 -0.00483 0.00125 -0.00142 -0.00486 -0.00433 -0.00101 0.00195 -0.02415 0.01040 -0.01571 -0.03080 -0.03017 -0.01887 -0.01824 0.00031 0.02091 -0.00511 0.01549 -0.02973 -0.02417 -0.02742 -0.02187 -0.03273 -0.03097 -0.02255 -0.02080 0.02362 0.02221 0.02330 0.02189 0.01608 0.02027 0.01708 0.02127 0.00017 0.00002 -0.00142 -0.00105 0.00005 -0.00002 0.00003 -0.00451 0.00010 0.00328 0.00043 -0.00003 -0.00232 0.00164 -0.00010 0.00020 -0.00008 -0.00005 0.00018 0.00024 -0.00008 -0.00005 -0.00398 -0.00748 0.00087 0.00361 0.00313 -0.01435 -0.00177 -0.01149 -0.00029 -0.01170 0.00618 -0.00341 -0.00446 -0.00026 0.00036 0.00515 -0.00062 -0.00360 -0.00068 -0.00011 0.00008 0.00158 0.01005 0.00181 -0.00266 -0.00171 -0.00251 -0.00076 -0.00482 0.00130 -0.00142 -0.00490 -0.00428 -0.00100 0.00198 -0.02409 0.01038 -0.01570 -0.03080 -0.03016 -0.01889 -0.01825 0.00040 0.02084 -0.00501 0.01542 -0.02973 -0.02417 -0.02745 -0.02189 -0.03273 -0.03096 -0.02254 -0.02077 0.02366 0.02222 0.02331 0.02187 0.01605 0.02029 0.01706 0.02130 1.86842 1.82308 3.36643 3.32801 1.82365 1.82373 1.85508 3.46720 1.82418 3.40011 1.86005 1.86332 3.44583 3.36454 1.84644 1.85280 1.82364 1.85412 3.46934 1.85467 1.85277 1.86541 1.76468 2.15203 1.83483 1.92042 1.64710 2.07428 1.85565 1.81977 1.83433 1.89907 1.70058 1.69922 1.81989 1.81172 1.83537 1.92553 1.70178 1.70919 1.71615 1.83030 2.89542 2.97754 2.99575 3.01293 2.99290 3.04441 3.13401 3.14654 3.08208 2.89073 3.10840 3.13015 3.25470 2.99112 2.26869 -1.76778 0.20640 2.45311 -2.29094 2.15167 1.71104 -0.12953 -2.07915 2.16783 2.27675 0.24055 -0.35044 -2.09255 1.51347 -0.22863 2.23338 0.38861 0.29661 -1.54815 -2.16021 -0.42584 -0.27571 1.45866 -1.71404 2.84095 0.17573 -1.55247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000025 0.107825 0.029043 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.116389e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 387.1355422469 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) -0.0178798234 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.988633 0.000000 0.964719 1.569091 0.000000 4.541921 4.018852 5.360794 0.000000 4.100998 4.411400 4.967706 4.290402 0.000000 4.646054 4.773661 5.568826 3.957571 0.965087 0.000000 2.742137 3.029113 3.432709 5.084836 2.769835 3.195186 0.000000 3.288793 3.696643 3.786222 6.049932 3.380927 3.872791 0.965264 0.000000 3.520880 3.837344 4.370635 4.461145 0.981650 1.545291 1.797524 2.424982 0.000000 1.782191 2.201432 2.452818 4.886695 3.119263 3.653523 0.984070 1.561159 2.260658 0.000000 3.902519 3.375541 4.639872 0.965004 4.429343 4.300154 4.944651 5.893252 4.509317 4.565511 0.000000 3.372537 3.078785 4.151739 1.549123 3.685918 3.714495 4.404127 5.330419 3.819924 3.995382 0.986041 0.000000 2.822391 3.090280 3.558406 3.201903 2.810680 3.279413 3.767437 4.548352 2.997836 3.299885 2.759908 1.779569 0.000000 1.864539 2.252931 2.583684 3.585007 3.108279 3.666994 3.265363 4.000061 2.982960 2.605225 3.004296 2.139821 0.977143 0.000000 3.127783 3.429284 3.961376 3.353602 1.837152 2.347160 3.265292 4.038939 2.145335 3.040009 3.166533 2.236781 0.980352 1.540622 0.000000 3.914997 3.397952 4.627104 4.355238 4.331167 4.127795 2.777803 3.392569 3.625348 3.065908 4.446725 4.477124 4.936469 4.552570 4.609990 0.000000 4.394751 3.873030 4.968465 5.234665 5.159556 4.995561 3.250903 3.650619 4.379017 3.538400 5.282893 5.352321 5.781937 5.306502 5.483572 0.965072 0.000000 3.379661 3.095118 4.109655 4.548890 3.672960 3.639206 1.809777 2.422783 2.852648 2.211284 4.560380 4.375889 4.473811 4.037204 4.069408 0.981188 1.545532 0.000000 2.731115 1.761663 3.269854 3.272940 5.037054 5.066318 3.882331 4.665524 4.541787 3.385970 2.799091 3.035629 3.920012 3.402543 4.195381 2.809797 3.283156 3.051207 0.000000 2.985281 2.134420 3.646804 2.331316 4.702858 4.664630 4.131525 5.013002 4.389563 3.673541 1.824683 2.178397 3.375673 3.073551 3.701110 3.201664 3.863873 3.422130 0.981324 0.000000 2.983678 2.137171 3.630701 3.436237 4.680516 4.622239 3.352627 4.125989 4.101560 3.080325 3.205992 3.383642 4.156913 3.679381 4.204149 1.835798 2.348428 2.192167 0.980487 1.555106 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:-.0374,.2357,1.9906;-.3325,1.0209,1.4674;-.0462,.4982,2.9189;-2.3838,.2366,-1.8982;.8052,-2.478,-.9664;.7327,-2.2026,-1.8885;2.0953,-.4492,.4089;2.9372,-.5927,.8586;1.3517,-1.7858,-.5353;1.4378,-.2379,1.11;-2.5829,.3751,-.9642;-2.2133,-.4141,-.5028;-1.4628,-1.6847,.4919;-1.021,-1.0986,1.1369;-.7263,-2.0248,-.0584;1.6338,1.7666,-1.2016;2.2667,2.47,-1.0115;1.9228,1.0066,-.6523;-.7697,2.1624,.1989;-1.4253,1.6034,-.271;.0476,2.0979,-.339; 1.1214218 1.1045285 0.8224445 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= 3.25D-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 -535.361014504205 -535.361014504 1 5.335099015391e+02 -2.039939956716e+03 5.839427581711e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068021. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.91D+01 1.14D+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= 1.11D+00 1.49D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.18D-02 1.94D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.20D-05 6.84D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.38D-08 2.09D-05. 32 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.65D-11 8.15D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.45D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 350 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.838 -0.149 75.262 0.393 -0.358 75.859 69.866 0.044 69.290 0.697 0.062 71.756 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1845.900S Mon Apr 24 16:21:45 2023 -19.13345 -19.12987 -19.12385 -19.12344 -19.12105 -19.11380 -19.11233 -1.03007 -1.01749 -1.01402 -1.01219 -1.00574 -0.99787 -0.99002 -0.55090 -0.53814 -0.53165 -0.53010 -0.52827 -0.52039 -0.51928 -0.43646 -0.41507 -0.41243 -0.40361 -0.39224 -0.39068 -0.37471 -0.33337 -0.32787 -0.32328 -0.32240 -0.32094 -0.31579 -0.31362 0.00610 0.04720 0.05190 0.05535 0.08246 0.09554 0.10495 0.11317 0.11454 0.12902 0.14339 0.15017 0.15423 0.16009 0.16515 0.16681 0.17658 0.18833 0.19666 0.20636 0.20734 0.22130 0.22862 0.23403 0.23743 0.24533 0.25715 0.26279 0.27024 0.27235 0.27687 0.28422 0.29226 0.29371 0.31327 0.32066 0.36881 0.39525 0.42299 0.45006 0.46984 0.47436 0.50223 0.51473 0.52151 0.54429 0.55250 0.57378 0.57699 0.58163 0.60290 0.61760 0.62492 0.62971 0.64088 0.66591 0.92902 0.93617 0.96660 0.97538 0.98282 0.98990 0.99508 1.00304 1.00661 1.02733 1.03334 1.04493 1.05643 1.07065 1.07382 1.08857 1.09217 1.09673 1.11402 1.12233 1.13577 1.20709 1.22958 1.24980 1.25933 1.27292 1.28693 1.29543 1.31045 1.33558 1.35093 1.37283 1.37768 1.38173 1.40604 1.43330 1.43714 1.44339 1.46057 1.49376 1.50018 1.54085 1.58295 1.59735 1.60488 1.62044 1.62858 1.64887 1.67669 1.71586 1.72058 1.75689 1.76288 1.78862 1.80177 1.84596 2.01798 2.03099 2.03296 2.04195 2.05496 2.20430 2.25405 2.28591 2.30135 2.33894 2.35283 2.37918 2.40066 2.44200 2.53982 2.57660 2.57936 2.59324 2.60390 2.68036 2.68914 2.70687 2.72647 2.75298 2.76326 2.78295 2.80404 2.83736 3.06437 3.07436 3.08473 3.09438 3.09976 3.10313 3.12185 3.12984 3.13580 3.14285 3.15547 3.17918 3.18587 3.20900 3.27975 3.30542 3.31466 3.32495 3.33845 3.35017 3.38010 3.68432 3.69339 3.70366 3.71789 3.72272 3.74069 3.75789 3.89673 3.89991 3.90981 3.91137 3.93166 3.93632 3.95947 4.99934 5.00568 5.01414 5.01652 5.02870 5.04927 5.06646 5.34164 5.37027 5.38429 5.42109 5.45145 5.45714 5.49131 5.64111 5.64689 5.65499 5.67066 5.69446 5.72796 5.74089 49.87581 49.89229 49.90085 49.91217 49.91934 49.93170 49.96594 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 -0.768623 0.410217 0.359536 0.310345 -0.712660 0.308293 -0.717371 0.339504 0.398028 0.395559 -0.733062 0.411425 -0.780875 0.375311 0.404863 -0.738621 0.319111 0.409483 -0.812840 0.411031 0.411346 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 0.001130 -0.006339 0.017692 -0.011293 -0.000701 -0.010027 0.009537 -0.00000 3.01767850e+00 5.59072823e-01 5.01665171e-01 7.58381442e+01 -1.49015000e-01 7.52618837e+01 3.92864679e-01 -3.57659673e-01 7.58587220e+01 -0.0011 -0.0005 0.0009 5.8087 11.9326 19.0129 24.2246 40.7681 51.3697 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 22.0782 40.5502 51.1864 67.4585 72.5776 101.6002 173.4306 190.8498 192.0833 201.5432 205.2973 213.8950 223.8816 233.9227 238.4057 245.3745 250.8634 253.6585 274.2108 293.6528 384.1731 414.1804 440.8392 454.6975 504.0244 543.1169 585.8829 590.3515 640.2709 703.9987 709.0973 721.4973 753.5280 774.3269 832.0003 908.9669 1598.5667 1604.2246 1611.7608 1620.0118 1630.7103 1643.2803 1656.8073 3299.9184 3355.4221 3409.1102 3443.3658 3469.2267 3478.1988 3504.7883 3513.0820 3570.8854 3828.8809 3830.1958 3830.8158 3832.0081 3835.7686 5.5379 5.1736 4.5736 7.0380 7.4372 7.6030 2.4394 6.8563 6.5993 5.5271 5.8388 3.8641 4.3010 3.4292 1.4399 2.8774 1.1723 1.5646 1.1680 1.1602 1.0837 1.0669 1.0758 1.0674 1.0642 1.0509 1.0340 1.0383 1.0630 1.0400 1.0332 1.0564 1.0497 1.0326 1.0479 1.0298 1.0726 1.0766 1.0746 1.0701 1.0718 1.0688 1.0701 1.0655 1.0653 1.0647 1.0630 1.0531 1.0694 1.0693 1.0669 1.0721 1.0671 1.0672 1.0666 1.0679 1.0674 0.0016 0.0050 0.0071 0.0189 0.0231 0.0462 0.0432 0.1471 0.1435 0.1323 0.1450 0.1042 0.1270 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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:-.9157,1.5443,-.9057;-.2832,1.7964,-.1889;-1.3561,2.3547,-1.1886;3.089,-.3776,.0419;-.4636,-2.5297,-1.0329;.1181,-2.956,-.3915;-1.9797,-.6578,.3344;-2.9429,-.7092,.3704;-1.0503,-1.9505,-.5;-1.7632,.1671,-.1565;2.788,.4147,-.4194;2.1245,.0943,-1.0748;.7941,-.2981,-2.1895;.1685,.3903,-1.8903;.414,-1.1296,-1.8358;-.4368,-.1546,2.5889;-.9687,.2401,3.2908;-1.0743,-.3703,1.8748;.9087,1.8182,1.1081;1.6263,1.3345,.6455;.4933,1.1515,1.6948; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9157,1.5443,-.9057;-.2832,1.7964,-.1889;-1.3561,2.3547,-1.1886;3.089,-.3776,.0419;-.4636,-2.5297,-1.0329;.1181,-2.956,-.3915;-1.9797,-.6578,.3344;-2.9429,-.7092,.3704;-1.0503,-1.9505,-.5;-1.7632,.1671,-.1565;2.788,.4147,-.4194;2.1245,.0943,-1.0748;.7941,-.2981,-2.1895;.1685,.3903,-1.8903;.414,-1.1296,-1.8358;-.4368,-.1546,2.5889;-.9687,.2401,3.2908;-1.0743,-.3703,1.8748;.9087,1.8182,1.1081;1.6263,1.3345,.6455;.4933,1.1515,1.6948; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF146 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 387.1355422469 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) -0.0178798234 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988633 0.000000 0.964719 1.569091 0.000000 4.541921 4.018852 5.360794 0.000000 4.100998 4.411400 4.967706 4.290402 0.000000 4.646054 4.773661 5.568826 3.957571 0.965087 0.000000 2.742137 3.029113 3.432709 5.084836 2.769835 3.195186 0.000000 3.288793 3.696643 3.786222 6.049932 3.380927 3.872791 0.965264 0.000000 3.520880 3.837344 4.370635 4.461145 0.981650 1.545291 1.797524 2.424982 0.000000 1.782191 2.201432 2.452818 4.886695 3.119263 3.653523 0.984070 1.561159 2.260658 0.000000 3.902519 3.375541 4.639872 0.965004 4.429343 4.300154 4.944651 5.893252 4.509317 4.565511 0.000000 3.372537 3.078785 4.151739 1.549123 3.685918 3.714495 4.404127 5.330419 3.819924 3.995382 0.986041 0.000000 2.822391 3.090280 3.558406 3.201903 2.810680 3.279413 3.767437 4.548352 2.997836 3.299885 2.759908 1.779569 0.000000 1.864539 2.252931 2.583684 3.585007 3.108279 3.666994 3.265363 4.000061 2.982960 2.605225 3.004296 2.139821 0.977143 0.000000 3.127783 3.429284 3.961376 3.353602 1.837152 2.347160 3.265292 4.038939 2.145335 3.040009 3.166533 2.236781 0.980352 1.540622 0.000000 3.914997 3.397952 4.627104 4.355238 4.331167 4.127795 2.777803 3.392569 3.625348 3.065908 4.446725 4.477124 4.936469 4.552570 4.609990 0.000000 4.394751 3.873030 4.968465 5.234665 5.159556 4.995561 3.250903 3.650619 4.379017 3.538400 5.282893 5.352321 5.781937 5.306502 5.483572 0.965072 0.000000 3.379661 3.095118 4.109655 4.548890 3.672960 3.639206 1.809777 2.422783 2.852648 2.211284 4.560380 4.375889 4.473811 4.037204 4.069408 0.981188 1.545532 0.000000 2.731115 1.761663 3.269854 3.272940 5.037054 5.066318 3.882331 4.665524 4.541787 3.385970 2.799091 3.035629 3.920012 3.402543 4.195381 2.809797 3.283156 3.051207 0.000000 2.985281 2.134420 3.646804 2.331316 4.702858 4.664630 4.131525 5.013002 4.389563 3.673541 1.824683 2.178397 3.375673 3.073551 3.701110 3.201664 3.863873 3.422130 0.981324 0.000000 2.983678 2.137171 3.630701 3.436237 4.680516 4.622239 3.352627 4.125989 4.101560 3.080325 3.205992 3.383642 4.156913 3.679381 4.204149 1.835798 2.348428 2.192167 0.980487 1.555106 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:-.0374,.2357,1.9906;-.3325,1.0209,1.4674;-.0462,.4982,2.9189;-2.3838,.2366,-1.8982;.8052,-2.478,-.9664;.7327,-2.2026,-1.8885;2.0953,-.4492,.4089;2.9372,-.5927,.8586;1.3517,-1.7858,-.5353;1.4378,-.2379,1.11;-2.5829,.3751,-.9642;-2.2133,-.4141,-.5028;-1.4628,-1.6847,.4919;-1.021,-1.0986,1.1369;-.7263,-2.0248,-.0584;1.6338,1.7666,-1.2016;2.2667,2.47,-1.0115;1.9228,1.0066,-.6523;-.7697,2.1624,.1989;-1.4253,1.6034,-.271;.0476,2.0979,-.339; 1.1214218 1.1045285 0.8224445 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= 3.25D-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 -535.361014504197 -535.361014504 1 5.335099008420e+02 -2.039939956451e+03 5.839427586030e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT47.800S Mon Apr 24 16:21:51 2023 -19.13345 -19.12987 -19.12385 -19.12344 -19.12105 -19.11380 -19.11233 -1.03007 -1.01749 -1.01402 -1.01219 -1.00574 -0.99787 -0.99002 -0.55090 -0.53814 -0.53165 -0.53010 -0.52827 -0.52039 -0.51928 -0.43646 -0.41507 -0.41243 -0.40361 -0.39224 -0.39068 -0.37471 -0.33337 -0.32787 -0.32328 -0.32240 -0.32094 -0.31579 -0.31362 0.00610 0.04720 0.05190 0.05535 0.08246 0.09554 0.10495 0.11317 0.11454 0.12902 0.14339 0.15017 0.15423 0.16009 0.16515 0.16681 0.17658 0.18833 0.19666 0.20636 0.20734 0.22130 0.22862 0.23403 0.23743 0.24533 0.25715 0.26279 0.27024 0.27235 0.27687 0.28422 0.29226 0.29371 0.31327 0.32066 0.36881 0.39525 0.42299 0.45006 0.46984 0.47436 0.50223 0.51473 0.52151 0.54429 0.55250 0.57378 0.57699 0.58163 0.60290 0.61760 0.62492 0.62971 0.64088 0.66591 0.92902 0.93617 0.96660 0.97538 0.98282 0.98990 0.99508 1.00304 1.00661 1.02733 1.03334 1.04493 1.05643 1.07065 1.07382 1.08857 1.09217 1.09673 1.11402 1.12233 1.13577 1.20709 1.22958 1.24980 1.25933 1.27292 1.28693 1.29543 1.31045 1.33558 1.35093 1.37283 1.37768 1.38173 1.40604 1.43330 1.43714 1.44339 1.46057 1.49376 1.50018 1.54085 1.58295 1.59735 1.60488 1.62044 1.62858 1.64887 1.67669 1.71586 1.72058 1.75689 1.76288 1.78862 1.80177 1.84596 2.01798 2.03099 2.03296 2.04195 2.05496 2.20430 2.25405 2.28591 2.30135 2.33894 2.35283 2.37918 2.40066 2.44200 2.53982 2.57660 2.57936 2.59324 2.60390 2.68036 2.68914 2.70687 2.72647 2.75298 2.76326 2.78295 2.80404 2.83736 3.06437 3.07436 3.08473 3.09438 3.09976 3.10313 3.12185 3.12984 3.13580 3.14285 3.15547 3.17918 3.18587 3.20900 3.27975 3.30542 3.31466 3.32495 3.33845 3.35017 3.38010 3.68432 3.69339 3.70366 3.71789 3.72272 3.74069 3.75789 3.89673 3.89991 3.90981 3.91137 3.93166 3.93632 3.95947 4.99934 5.00568 5.01414 5.01652 5.02870 5.04927 5.06646 5.34164 5.37027 5.38429 5.42109 5.45145 5.45714 5.49131 5.64111 5.64689 5.65499 5.67066 5.69446 5.72796 5.74089 49.87581 49.89229 49.90085 49.91217 49.91934 49.93170 49.96594 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 -0.768623 0.410217 0.359536 0.310345 -0.712660 0.308293 -0.717371 0.339504 0.398028 0.395559 -0.733062 0.411424 -0.780875 0.375311 0.404863 -0.738621 0.319111 0.409483 -0.812840 0.411031 0.411346 -0.00000 7.6702 1.4210 1.2751 7.9042 -47.9684 -64.7756 -33.4898 4.9194 7.9727 4.7363 0.7762 -16.0310 15.2548 4.9194 7.9727 4.7363 88.6720 31.0676 19.3143 28.9679 10.6656 7.8382 -5.6875 -5.3614 -5.5611 -7.0484 -747.6574 -905.3064 -235.6542 25.5098 28.5100 85.5372 -22.5642 37.4539 56.3266 -249.7689 -165.5047 -179.4437 -5.3743 11.2207 -15.8141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF146water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3610145 RMSD=5.868e-10 Dipole=-2.7204644,-0.2359431,1.4879577 Quadrupole=7.0805216,-0.6975061,-6.3830155,-10.505406,-0.9248984,-6.2865934 PG=C01 [X(H14O7)] 0 -0.9156845688 1.5442922196 -0.9056834103 0 -0.2831582832 1.7964336976 -0.1889338818 0 -1.3560888438 2.354669562 -1.1885534282 0 3.0889860645 -0.3776264052 0.0418838904 0 -0.4636096159 -2.5297282352 -1.0328595375 0 0.1180573017 -2.9560211313 -0.3915092837 0 -1.9796882436 -0.6578278606 0.3344295851 0 -2.9429140122 -0.7091549201 0.3704330381 0 -1.0503478645 -1.9505464539 -0.5000146389 0 -1.76319886 0.1670993244 -0.1565087491 0 2.7880029139 0.4147260883 -0.4194389433 0 2.1245490948 0.0943278694 -1.0747645904 0 0.7940743442 -0.2980800853 -2.189536806 0 0.1684907686 0.3903210585 -1.8902746017 0 0.4140023915 -1.1296360372 -1.8357717727 0 -0.4368133891 -0.1545521415 2.5888565813 0 -0.9687028418 0.240135871 3.2907680449 0 -1.0742643803 -0.3703116226 1.8748300827 0 0.9087399985 1.8182319486 1.1081247322 0 1.6263329951 1.3345011363 0.6454571731 0 0.4933415168 1.1514657034 1.6948295488 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9157,1.5443,-.9057;-.2832,1.7964,-.1889;-1.3561,2.3547,-1.1886;3.089,-.3776,.0419;-.4636,-2.5297,-1.0329;.1181,-2.956,-.3915;-1.9797,-.6578,.3344;-2.9429,-.7092,.3704;-1.0503,-1.9505,-.5;-1.7632,.1671,-.1565;2.788,.4147,-.4194;2.1245,.0943,-1.0748;.7941,-.2981,-2.1895;.1685,.3903,-1.8903;.414,-1.1296,-1.8358;-.4368,-.1546,2.5889;-.9687,.2401,3.2908;-1.0743,-.3703,1.8748;.9087,1.8182,1.1081;1.6263,1.3345,.6455;.4933,1.1515,1.6948; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF146 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 387.1355422469 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) -0.0178798234 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988633 0.000000 0.964719 1.569091 0.000000 4.541921 4.018852 5.360794 0.000000 4.100998 4.411400 4.967706 4.290402 0.000000 4.646054 4.773661 5.568826 3.957571 0.965087 0.000000 2.742137 3.029113 3.432709 5.084836 2.769835 3.195186 0.000000 3.288793 3.696643 3.786222 6.049932 3.380927 3.872791 0.965264 0.000000 3.520880 3.837344 4.370635 4.461145 0.981650 1.545291 1.797524 2.424982 0.000000 1.782191 2.201432 2.452818 4.886695 3.119263 3.653523 0.984070 1.561159 2.260658 0.000000 3.902519 3.375541 4.639872 0.965004 4.429343 4.300154 4.944651 5.893252 4.509317 4.565511 0.000000 3.372537 3.078785 4.151739 1.549123 3.685918 3.714495 4.404127 5.330419 3.819924 3.995382 0.986041 0.000000 2.822391 3.090280 3.558406 3.201903 2.810680 3.279413 3.767437 4.548352 2.997836 3.299885 2.759908 1.779569 0.000000 1.864539 2.252931 2.583684 3.585007 3.108279 3.666994 3.265363 4.000061 2.982960 2.605225 3.004296 2.139821 0.977143 0.000000 3.127783 3.429284 3.961376 3.353602 1.837152 2.347160 3.265292 4.038939 2.145335 3.040009 3.166533 2.236781 0.980352 1.540622 0.000000 3.914997 3.397952 4.627104 4.355238 4.331167 4.127795 2.777803 3.392569 3.625348 3.065908 4.446725 4.477124 4.936469 4.552570 4.609990 0.000000 4.394751 3.873030 4.968465 5.234665 5.159556 4.995561 3.250903 3.650619 4.379017 3.538400 5.282893 5.352321 5.781937 5.306502 5.483572 0.965072 0.000000 3.379661 3.095118 4.109655 4.548890 3.672960 3.639206 1.809777 2.422783 2.852648 2.211284 4.560380 4.375889 4.473811 4.037204 4.069408 0.981188 1.545532 0.000000 2.731115 1.761663 3.269854 3.272940 5.037054 5.066318 3.882331 4.665524 4.541787 3.385970 2.799091 3.035629 3.920012 3.402543 4.195381 2.809797 3.283156 3.051207 0.000000 2.985281 2.134420 3.646804 2.331316 4.702858 4.664630 4.131525 5.013002 4.389563 3.673541 1.824683 2.178397 3.375673 3.073551 3.701110 3.201664 3.863873 3.422130 0.981324 0.000000 2.983678 2.137171 3.630701 3.436237 4.680516 4.622239 3.352627 4.125989 4.101560 3.080325 3.205992 3.383642 4.156913 3.679381 4.204149 1.835798 2.348428 2.192167 0.980487 1.555106 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:-.0374,.2357,1.9906;-.3325,1.0209,1.4674;-.0462,.4982,2.9189;-2.3838,.2366,-1.8982;.8052,-2.478,-.9664;.7327,-2.2026,-1.8885;2.0953,-.4492,.4089;2.9372,-.5927,.8586;1.3517,-1.7858,-.5353;1.4378,-.2379,1.11;-2.5829,.3751,-.9642;-2.2133,-.4141,-.5028;-1.4628,-1.6847,.4919;-1.021,-1.0986,1.1369;-.7263,-2.0248,-.0584;1.6338,1.7666,-1.2016;2.2667,2.47,-1.0115;1.9228,1.0066,-.6523;-.7697,2.1624,.1989;-1.4253,1.6034,-.271;.0476,2.0979,-.339; 1.1214218 1.1045285 0.8224445 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= 3.25D-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 -535.361014504197 -535.361014504 1 5.335099008420e+02 -2.039939956451e+03 5.839427586030e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8148 158.65 0.0153 0.000 35 36 0.68745 35 37 0.10150 -535.073824877 2 Singlet-A 7.8800 157.34 0.0538 0.000 34 36 0.68782 3 Singlet-A 7.9761 155.45 0.0820 0.000 32 36 0.34139 33 36 0.56786 4 Singlet-A 7.9981 155.02 0.0462 0.000 31 36 0.12788 32 36 0.57081 33 36 -0.33164 5 Singlet-A 8.0317 154.37 0.0399 0.000 31 36 0.66211 33 36 0.14000 33 37 0.11614 6 Singlet-A 8.1270 152.56 0.1390 0.000 30 36 0.66821 32 36 0.13011 7 Singlet-A 8.2648 150.01 0.1189 0.000 29 36 0.68085 8 Singlet-A 8.9325 138.80 0.0236 0.000 33 36 0.13014 33 37 -0.25930 35 36 -0.11925 35 37 0.58607 35 39 0.10369 9 Singlet-A 9.0427 137.11 0.0185 0.000 31 36 0.12245 31 37 0.23945 31 39 -0.22650 33 37 -0.18506 33 39 0.12313 34 37 0.50934 34 39 -0.14447 10 Singlet-A 9.0764 136.60 0.0083 0.000 31 39 -0.12089 32 38 0.15957 33 37 -0.33889 34 37 -0.26625 34 38 0.12739 34 39 -0.14950 35 37 -0.19416 35 38 0.35525 11 Singlet-A 9.1101 136.10 0.0331 0.000 31 37 -0.16788 31 39 0.11926 32 36 0.11502 32 37 -0.15214 32 38 0.21105 33 37 0.13573 33 38 0.10483 34 37 0.33103 34 38 0.14034 34 39 0.13135 35 37 0.11147 35 38 0.38962 12 Singlet-A 9.1426 135.61 0.0199 0.000 31 37 0.35467 31 39 -0.15237 32 37 -0.13332 33 36 -0.10723 33 37 0.34330 33 39 0.17796 34 37 -0.18289 35 37 0.25150 35 38 0.13365 13 Singlet-A 9.1798 135.06 0.0414 0.000 32 37 0.22646 32 38 -0.34348 34 38 -0.34278 35 38 0.38980 35 39 -0.10858 14 Singlet-A 9.1895 134.92 0.0409 0.000 30 38 0.16615 30 39 -0.12468 32 37 0.15358 32 38 -0.26409 34 38 0.51102 34 39 -0.12421 35 39 -0.13393 15 Singlet-A 9.2553 133.96 0.0063 0.000 28 36 -0.12509 30 37 0.12457 30 38 -0.11394 31 37 0.27358 33 37 -0.18045 34 39 0.45058 35 39 -0.28259 16 Singlet-A 9.2763 133.66 0.0031 0.000 29 38 0.17832 30 37 -0.22164 30 38 0.32905 30 39 -0.25537 32 37 -0.20174 34 38 -0.15297 34 39 0.10058 35 38 -0.11279 35 39 -0.25240 17 Singlet-A 9.3195 133.04 0.0067 0.000 29 37 -0.16146 30 37 0.11679 30 38 0.23836 30 39 -0.11302 31 37 0.18670 32 37 0.10586 33 38 -0.17224 34 39 0.24711 35 39 0.42374 18 Singlet-A 9.3269 132.93 0.0274 0.000 28 36 0.30281 29 37 -0.10477 30 37 0.19899 31 37 0.15164 31 39 0.14910 32 37 0.26476 32 38 0.25062 34 39 -0.16771 35 39 -0.27274 19 Singlet-A 9.3390 132.76 0.0153 0.000 29 37 0.20570 30 37 -0.23335 31 39 -0.13826 32 37 0.44796 32 38 0.17969 33 38 0.17127 34 39 0.24367 20 Singlet-A 9.4032 131.85 0.0072 0.000 28 36 -0.14612 29 37 -0.18840 31 38 0.28543 32 38 -0.12345 33 38 0.53265 PT1689.200S Mon Apr 24 16:25:25 2023 -19.13345 -19.12987 -19.12385 -19.12344 -19.12105 -19.11380 -19.11233 -1.03007 -1.01749 -1.01402 -1.01219 -1.00574 -0.99787 -0.99002 -0.55090 -0.53814 -0.53165 -0.53010 -0.52827 -0.52039 -0.51928 -0.43646 -0.41507 -0.41243 -0.40361 -0.39224 -0.39068 -0.37471 -0.33337 -0.32787 -0.32328 -0.32240 -0.32094 -0.31579 -0.31362 0.00610 0.04720 0.05190 0.05535 0.08246 0.09554 0.10495 0.11317 0.11454 0.12902 0.14339 0.15017 0.15423 0.16009 0.16515 0.16681 0.17658 0.18833 0.19666 0.20636 0.20734 0.22130 0.22862 0.23403 0.23743 0.24533 0.25715 0.26279 0.27024 0.27235 0.27687 0.28422 0.29226 0.29371 0.31327 0.32066 0.36881 0.39525 0.42299 0.45006 0.46984 0.47436 0.50223 0.51473 0.52151 0.54429 0.55250 0.57378 0.57699 0.58163 0.60290 0.61760 0.62492 0.62971 0.64088 0.66591 0.92902 0.93617 0.96660 0.97538 0.98282 0.98990 0.99508 1.00304 1.00661 1.02733 1.03334 1.04493 1.05643 1.07065 1.07382 1.08857 1.09217 1.09673 1.11402 1.12233 1.13577 1.20709 1.22958 1.24980 1.25933 1.27292 1.28693 1.29543 1.31045 1.33558 1.35093 1.37283 1.37768 1.38173 1.40604 1.43330 1.43714 1.44339 1.46057 1.49376 1.50018 1.54085 1.58295 1.59735 1.60488 1.62044 1.62858 1.64887 1.67669 1.71586 1.72058 1.75689 1.76288 1.78862 1.80177 1.84596 2.01798 2.03099 2.03296 2.04195 2.05496 2.20430 2.25405 2.28591 2.30135 2.33894 2.35283 2.37918 2.40066 2.44200 2.53982 2.57660 2.57936 2.59324 2.60390 2.68036 2.68914 2.70687 2.72647 2.75298 2.76326 2.78295 2.80404 2.83736 3.06437 3.07436 3.08473 3.09438 3.09976 3.10313 3.12185 3.12984 3.13580 3.14285 3.15547 3.17918 3.18587 3.20900 3.27975 3.30542 3.31466 3.32495 3.33845 3.35017 3.38010 3.68432 3.69339 3.70366 3.71789 3.72272 3.74069 3.75789 3.89673 3.89991 3.90981 3.91137 3.93166 3.93632 3.95947 4.99934 5.00568 5.01414 5.01652 5.02870 5.04927 5.06646 5.34164 5.37027 5.38429 5.42109 5.45145 5.45714 5.49131 5.64111 5.64689 5.65499 5.67066 5.69446 5.72796 5.74089 49.87581 49.89229 49.90085 49.91217 49.91934 49.93170 49.96594 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 -0.768623 0.410217 0.359536 0.310345 -0.712660 0.308293 -0.717371 0.339504 0.398028 0.395559 -0.733062 0.411424 -0.780875 0.375311 0.404863 -0.738621 0.319111 0.409483 -0.812840 0.411031 0.411346 -0.00000 7.6702 1.4210 1.2751 7.9042 -47.9684 -64.7756 -33.4898 4.9194 7.9727 4.7363 0.7762 -16.0310 15.2548 4.9194 7.9727 4.7363 88.6720 31.0676 19.3143 28.9679 10.6656 7.8382 -5.6875 -5.3614 -5.5611 -7.0484 -747.6574 -905.3064 -235.6542 25.5098 28.5100 85.5372 -22.5642 37.4539 56.3266 -249.7689 -165.5047 -179.4437 -5.3743 11.2207 -15.8141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronicspectrum 7H2O-solo/ CONF146 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3610145 RMSD=5.869e-10 PG=C01 [X(H14O7)] 0 -0.9156845688 1.5442922196 -0.9056834103 0 -0.2831582832 1.7964336976 -0.1889338818 0 -1.3560888438 2.354669562 -1.1885534282 0 3.0889860645 -0.3776264052 0.0418838904 0 -0.4636096159 -2.5297282352 -1.0328595375 0 0.1180573017 -2.9560211313 -0.3915092837 0 -1.9796882436 -0.6578278606 0.3344295851 0 -2.9429140122 -0.7091549201 0.3704330381 0 -1.0503478645 -1.9505464539 -0.5000146389 0 -1.76319886 0.1670993244 -0.1565087491 0 2.7880029139 0.4147260883 -0.4194389433 0 2.1245490948 0.0943278694 -1.0747645904 0 0.7940743442 -0.2980800853 -2.189536806 0 0.1684907686 0.3903210585 -1.8902746017 0 0.4140023915 -1.1296360372 -1.8357717727 0 -0.4368133891 -0.1545521415 2.5888565813 0 -0.9687028418 0.240135871 3.2907680449 0 -1.0742643803 -0.3703116226 1.8748300827 0 0.9087399985 1.8182319486 1.1081247322 0 1.6263329951 1.3345011363 0.6454571731 0 0.4933415168 1.1514657034 1.6948295488 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9157,1.5443,-.9057;-.2832,1.7964,-.1889;-1.3561,2.3547,-1.1886;3.089,-.3776,.0419;-.4636,-2.5297,-1.0329;.1181,-2.956,-.3915;-1.9797,-.6578,.3344;-2.9429,-.7092,.3704;-1.0503,-1.9505,-.5;-1.7632,.1671,-.1565;2.788,.4147,-.4194;2.1245,.0943,-1.0748;.7941,-.2981,-2.1895;.1685,.3903,-1.8903;.414,-1.1296,-1.8358;-.4368,-.1546,2.5889;-.9687,.2401,3.2908;-1.0743,-.3703,1.8748;.9087,1.8182,1.1081;1.6263,1.3345,.6455;.4933,1.1515,1.6948; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF146 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 387.1355422469 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) -0.0178798234 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.988633 0.000000 0.964719 1.569091 0.000000 4.541921 4.018852 5.360794 0.000000 4.100998 4.411400 4.967706 4.290402 0.000000 4.646054 4.773661 5.568826 3.957571 0.965087 0.000000 2.742137 3.029113 3.432709 5.084836 2.769835 3.195186 0.000000 3.288793 3.696643 3.786222 6.049932 3.380927 3.872791 0.965264 0.000000 3.520880 3.837344 4.370635 4.461145 0.981650 1.545291 1.797524 2.424982 0.000000 1.782191 2.201432 2.452818 4.886695 3.119263 3.653523 0.984070 1.561159 2.260658 0.000000 3.902519 3.375541 4.639872 0.965004 4.429343 4.300154 4.944651 5.893252 4.509317 4.565511 0.000000 3.372537 3.078785 4.151739 1.549123 3.685918 3.714495 4.404127 5.330419 3.819924 3.995382 0.986041 0.000000 2.822391 3.090280 3.558406 3.201903 2.810680 3.279413 3.767437 4.548352 2.997836 3.299885 2.759908 1.779569 0.000000 1.864539 2.252931 2.583684 3.585007 3.108279 3.666994 3.265363 4.000061 2.982960 2.605225 3.004296 2.139821 0.977143 0.000000 3.127783 3.429284 3.961376 3.353602 1.837152 2.347160 3.265292 4.038939 2.145335 3.040009 3.166533 2.236781 0.980352 1.540622 0.000000 3.914997 3.397952 4.627104 4.355238 4.331167 4.127795 2.777803 3.392569 3.625348 3.065908 4.446725 4.477124 4.936469 4.552570 4.609990 0.000000 4.394751 3.873030 4.968465 5.234665 5.159556 4.995561 3.250903 3.650619 4.379017 3.538400 5.282893 5.352321 5.781937 5.306502 5.483572 0.965072 0.000000 3.379661 3.095118 4.109655 4.548890 3.672960 3.639206 1.809777 2.422783 2.852648 2.211284 4.560380 4.375889 4.473811 4.037204 4.069408 0.981188 1.545532 0.000000 2.731115 1.761663 3.269854 3.272940 5.037054 5.066318 3.882331 4.665524 4.541787 3.385970 2.799091 3.035629 3.920012 3.402543 4.195381 2.809797 3.283156 3.051207 0.000000 2.985281 2.134420 3.646804 2.331316 4.702858 4.664630 4.131525 5.013002 4.389563 3.673541 1.824683 2.178397 3.375673 3.073551 3.701110 3.201664 3.863873 3.422130 0.981324 0.000000 2.983678 2.137171 3.630701 3.436237 4.680516 4.622239 3.352627 4.125989 4.101560 3.080325 3.205992 3.383642 4.156913 3.679381 4.204149 1.835798 2.348428 2.192167 0.980487 1.555106 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:-.0374,.2357,1.9906;-.3325,1.0209,1.4674;-.0462,.4982,2.9189;-2.3838,.2366,-1.8982;.8052,-2.478,-.9664;.7327,-2.2026,-1.8885;2.0953,-.4492,.4089;2.9372,-.5927,.8586;1.3517,-1.7858,-.5353;1.4378,-.2379,1.11;-2.5829,.3751,-.9642;-2.2133,-.4141,-.5028;-1.4628,-1.6847,.4919;-1.021,-1.0986,1.1369;-.7263,-2.0248,-.0584;1.6338,1.7666,-1.2016;2.2667,2.47,-1.0115;1.9228,1.0066,-.6523;-.7697,2.1624,.1989;-1.4253,1.6034,-.271;.0476,2.0979,-.339; 1.1214218 1.1045285 0.8224445 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.98D-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= 435 435 435 435 435 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366475541179 -535.380118426699 -0.013642885520 -535.380181390109 -0.000062963410 -535.380193622629 -0.000012232520 -535.380200296774 -0.000006674145 -535.380200345062 -0.000000048288 -535.380200352629 -0.000000007567 -535.380200352929 -0.000000000300 -535.380200353 8 5.334614871280e+02 -2.040087079226e+03 5.841191092440e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT485.200S Mon Apr 24 16:26:26 2023 -19.13319 -19.12952 -19.12366 -19.12329 -19.12079 -19.11369 -19.11210 -1.02915 -1.01649 -1.01292 -1.01112 -1.00465 -0.99673 -0.98885 -0.54988 -0.53703 -0.53051 -0.52887 -0.52718 -0.51919 -0.51818 -0.43649 -0.41520 -0.41262 -0.40375 -0.39246 -0.39096 -0.37498 -0.33356 -0.32805 -0.32353 -0.32265 -0.32115 -0.31599 -0.31386 0.00510 0.04550 0.05037 0.05378 0.08064 0.09363 0.10329 0.11264 0.11391 0.12765 0.14243 0.14895 0.15312 0.15810 0.16319 0.16486 0.17498 0.18643 0.19435 0.20457 0.20499 0.21802 0.22542 0.23013 0.23288 0.24023 0.25405 0.26064 0.26873 0.27073 0.27437 0.27990 0.28973 0.29143 0.30289 0.31055 0.35299 0.37399 0.39235 0.42832 0.44661 0.46127 0.47661 0.48591 0.49315 0.49932 0.50931 0.52420 0.53764 0.54506 0.55762 0.56345 0.56841 0.57069 0.57801 0.58677 0.60364 0.63184 0.63963 0.66938 0.67752 0.68924 0.69165 0.71662 0.73581 0.74064 0.75253 0.76607 0.77342 0.78082 0.80535 0.82881 0.83185 0.84885 0.85962 0.86382 0.87174 0.88076 0.88702 0.89498 0.90613 0.91443 0.92366 0.93251 0.93796 0.95170 0.95396 0.95920 0.98221 0.99264 0.99745 1.00714 1.01663 1.03342 1.03743 1.04516 1.05140 1.06830 1.07243 1.08053 1.09445 1.10202 1.11407 1.11998 1.12737 1.13530 1.15323 1.17111 1.18774 1.19804 1.20958 1.21732 1.23325 1.25214 1.26358 1.27840 1.28433 1.31017 1.33023 1.33916 1.35559 1.36828 1.37341 1.39298 1.39728 1.42682 1.44498 1.46581 1.47875 1.50110 1.52919 1.53092 1.54213 1.54792 1.56486 1.57250 1.58582 1.60040 1.63135 1.65744 1.66125 1.68603 1.73288 1.76660 1.77145 1.79466 1.83464 1.84446 1.93288 1.99031 1.99380 2.07794 2.10983 2.15473 2.17076 2.20722 2.22849 2.24250 2.28216 2.33384 2.34219 2.69781 2.70854 2.71540 2.73500 2.74882 2.75228 2.76884 2.78347 2.80124 2.85102 2.86479 2.89010 2.92055 3.00843 3.05677 3.10487 3.11650 3.13277 3.16692 3.19374 3.20004 3.21969 3.22576 3.23504 3.27385 3.28956 3.30047 3.32086 3.32803 3.34149 3.36883 3.39147 3.40775 3.41773 3.42982 3.44779 3.45213 3.46181 3.46894 3.47875 3.50290 3.51545 3.51652 3.53909 3.54679 3.55570 3.57469 3.58970 3.62254 3.74080 3.79896 3.83704 3.84307 3.85737 3.89968 3.95202 4.01525 4.02916 4.03983 4.04343 4.07179 4.13501 4.14903 4.15575 4.16606 4.16944 4.19518 4.19753 4.21666 4.23448 4.30450 4.32796 4.35471 4.36677 4.37104 4.38762 4.42117 4.62766 4.64384 4.65168 4.65402 4.65758 4.75288 4.76462 4.82542 4.84616 4.85385 4.87488 4.88645 4.89204 4.90465 5.01349 5.01689 5.01973 5.02975 5.05584 5.14065 5.14967 5.15600 5.17981 5.19474 5.20534 5.22917 5.23175 5.25766 5.26773 5.28360 5.29404 5.30058 5.31898 5.32358 5.33070 5.33706 5.35426 5.37313 5.37632 5.38204 5.39244 5.41633 5.42278 5.42749 5.44405 5.45434 5.46543 5.53127 5.55570 5.57726 5.58434 5.59357 5.59787 5.60112 5.61056 5.62120 5.65099 5.68313 5.69056 5.70804 5.72733 5.73828 5.76555 5.78141 5.80894 5.83528 5.86445 5.88378 5.90912 5.93306 6.93599 6.94828 6.95346 6.97653 6.98730 6.99072 6.99186 7.00427 7.03078 7.04639 7.07900 7.08812 7.10416 7.16950 14.35944 14.36331 14.36537 14.37025 14.37741 14.38513 14.38739 14.39053 14.39455 14.39596 14.40872 14.41325 14.43720 14.44927 14.45407 14.46175 14.46895 14.47537 14.48353 14.49365 14.50677 14.66684 14.67538 14.68019 14.68165 14.68546 14.69559 14.71590 15.05397 15.05918 15.06552 15.06881 15.07176 15.07843 15.08765 49.99987 50.00683 50.01697 50.03690 50.06093 50.06524 50.08485 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 -0.751654 0.455102 0.319292 0.284446 -0.771298 0.283399 -0.736040 0.300581 0.475844 0.441268 -0.781567 0.487760 -0.842654 0.394551 0.441284 -0.781204 0.294499 0.472768 -0.892811 0.457693 0.448741 -0.00000 7.3606 1.3442 1.2751 7.5902 -47.3766 -63.4842 -33.4133 4.6504 7.6746 4.5715 0.7148 -15.3928 14.6780 4.6504 7.6746 4.5715 84.9312 29.5694 18.9650 27.7260 10.4455 7.9675 -5.5520 -4.9604 -5.5483 -6.9577 -738.9261 -888.1084 -234.5853 23.1744 28.7611 83.3005 -20.4922 36.3603 54.5256 -246.9302 -165.8737 -178.4228 -6.4233 9.9178 -15.1918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF146 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3802004 RMSD=8.054e-09 Dipole=-2.6223337,-0.2176328,1.4119428 Quadrupole=6.8117246,-0.629125,-6.1825997,-10.0789941,-0.8484692,-6.0346572 PG=C01 [X(H14O7)] 0 -0.9156845688 1.5442922196 -0.9056834103 0 -0.2831582832 1.7964336976 -0.1889338818 0 -1.3560888438 2.354669562 -1.1885534282 0 3.0889860645 -0.3776264052 0.0418838904 0 -0.4636096159 -2.5297282352 -1.0328595375 0 0.1180573017 -2.9560211313 -0.3915092837 0 -1.9796882436 -0.6578278606 0.3344295851 0 -2.9429140122 -0.7091549201 0.3704330381 0 -1.0503478645 -1.9505464539 -0.5000146389 0 -1.76319886 0.1670993244 -0.1565087491 0 2.7880029139 0.4147260883 -0.4194389433 0 2.1245490948 0.0943278694 -1.0747645904 0 0.7940743442 -0.2980800853 -2.189536806 0 0.1684907686 0.3903210585 -1.8902746017 0 0.4140023915 -1.1296360372 -1.8357717727 0 -0.4368133891 -0.1545521415 2.5888565813 0 -0.9687028418 0.240135871 3.2907680449 0 -1.0742643803 -0.3703116226 1.8748300827 0 0.9087399985 1.8182319486 1.1081247322 0 1.6263329951 1.3345011363 0.6454571731 0 0.4933415168 1.1514657034 1.6948295488