Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF80 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:-.0022,1.9039,-.9001;.9715,1.9288,-.9425;-.1765,1.6308,.0194;2.6304,.7104,-.282;-2.3901,-.8035,1.6698;-2.3871,-1.1701,.7528;-2.3126,-1.7527,-.8498;-2.9654,-1.2282,-1.3238;-2.1693,-1.5509,2.2343;-1.4442,-1.4195,-1.1747;2.8148,1.4505,-.8956;2.8499,1.0325,-1.7613;.0727,-.7822,-1.6939;.7033,-1.0736,-1.0236;-.0195,.1763,-1.5152;-.2195,.7416,1.6524;-.1925,1.2468,2.4708;-1.0309,.1753,1.7025;1.9706,-.6085,.739;1.2146,-.165,1.1792;2.4925,-1.0065,1.442; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071481/Gau-22814.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071481/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF8 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF80 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 4 4 5 5 5 6 7 7 10 11 13 13 16 16 16 19 19 2 3 15 11 16 11 19 6 9 18 7 8 10 13 12 14 15 17 18 20 20 21 0.975 0.9749 1.8339 1.9049 1.8599 0.9789 1.7937 0.9875 0.9623 1.6753 1.7069 0.9622 0.9852 1.7253 0.962 0.9654 0.9793 0.9622 0.9907 1.7614 0.9809 0.9618 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 2 2 3 1 6 6 9 6 6 8 2 2 4 10 10 14 3 3 3 17 17 18 4 4 20 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 15 15 11 9 18 18 8 10 10 4 12 12 14 15 15 17 18 20 18 20 20 20 21 21 103.1041 91.0852 92.9154 163.5185 104.8164 103.449 104.8436 104.2914 103.4563 104.5549 91.3167 97.0212 104.0291 104.7051 102.9336 103.3142 119.6769 109.6727 89.5074 106.2707 118.4118 112.7185 101.9179 121.3848 106.0966 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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 11 5 7 1 5 16 1 11 5 7 1 5 16 3 4 6 10 15 18 20 3 4 6 10 15 18 20 16 19 7 13 13 16 19 16 19 7 13 13 16 19 4 1 1 16 4 13 2 4 1 1 16 4 13 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.62 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 169.4902 177.1858 177.6987 171.1746 175.9682 169.8391 188.4191 177.1458 179.0961 180.8353 173.565 179.2244 184.8318 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 D38 3 15 2 2 3 3 2 2 2 15 15 15 1 1 9 9 18 18 6 6 6 9 9 9 6 6 8 8 2 2 12 12 3 3 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 16 16 16 16 16 16 2 2 13 13 13 13 16 16 16 16 16 16 11 11 7 7 7 7 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 11 11 10 14 10 14 17 18 20 17 18 20 4 12 8 10 8 10 3 17 20 3 17 20 14 15 14 15 20 21 20 21 4 21 4 21 4 21 60.0363 -33.2107 158.8722 51.9239 55.7697 -51.1787 84.8034 -148.1662 -35.9182 175.2701 -57.6995 54.5485 -25.1063 79.2022 149.1643 -102.0372 -101.652 7.1466 41.3475 172.3557 -55.2597 150.6081 -78.3837 54.0008 52.783 -54.6239 161.1648 53.758 -31.9928 -149.4285 -127.9956 114.5687 30.7412 159.3568 -91.6351 36.9804 140.2848 -91.0996 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|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 385.1173889497 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.51D-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 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00083 0.00277 0.00316 0.00376 0.00764 0.00786 0.00878 0.01149 0.01178 0.01462 0.01598 0.01816 0.01990 0.02218 0.02881 0.03416 0.03689 0.04179 0.04304 0.04722 0.05030 0.05222 0.05388 0.05593 0.05765 0.06049 0.06492 0.06812 0.07131 0.07353 0.07858 0.08259 0.08409 0.08875 0.09088 0.09978 0.10217 0.10530 0.11120 0.15042 0.16681 0.18234 0.47188 0.47889 0.48874 0.49324 0.49975 0.50543 0.51468 0.52743 0.53652 0.55009 0.55034 0.55064 0.55617 0.61034 -8.33773754e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 D38 1.84782 1.84809 3.59209 3.57637 3.51165 1.85255 3.44510 1.86467 1.82381 3.28239 3.31151 1.82370 1.86592 3.31489 1.82376 1.84368 1.85036 1.82353 1.86762 3.35812 1.85961 1.82301 1.80355 1.58968 1.60071 2.88178 1.83704 1.80119 1.93186 1.93798 1.83598 1.83857 1.58183 1.90019 1.83238 1.83132 1.82921 1.78555 2.11049 1.97410 1.51017 1.85586 2.06128 1.93697 1.79081 2.17916 1.85729 2.95885 2.90586 3.06919 3.09380 2.89251 3.02890 2.93871 3.25502 3.17754 3.12195 3.09508 2.97073 3.12408 3.24812 0.75596 -0.85006 2.74422 0.89497 0.93884 -0.91041 1.40147 -2.58563 -0.67240 2.98010 -1.00700 0.90623 -0.02725 1.82431 2.28155 -2.03234 -1.98499 -0.01569 0.79429 -3.11807 -0.83038 2.73953 -1.17283 1.11486 0.93872 -0.92789 2.99091 1.12430 -0.71660 -2.80054 -2.58812 1.61112 0.63191 2.97372 -1.48990 0.85191 2.58276 -1.35862 0.00001 0.00003 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00004 0.00003 0.00002 0.00002 -0.00002 0.00004 0.00002 -0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00005 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00012 0.00002 0.00001 -0.00001 0.00007 0.00007 0.00004 0.00001 0.00008 0.00004 0.00005 0.00006 0.00002 0.00003 0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00000 0.00006 0.00004 -0.00002 -0.00009 -0.00011 -0.00009 -0.00001 0.00004 0.00002 0.00002 0.00007 0.00022 -0.00011 0.00006 0.00001 -0.00020 -0.00002 0.00010 0.00002 -0.00007 -0.00008 -0.00005 -0.00006 -0.00008 -0.00003 -0.00004 -0.00001 0.00004 0.00003 0.00015 0.00019 -0.00025 -0.00017 -0.00020 -0.00013 0.00010 0.00001 0.00005 0.00019 0.00011 0.00014 0.00013 0.00012 0.00021 0.00020 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00008 0.00001 0.00008 0.00004 0.00011 -0.00001 0.00003 -0.00002 0.00050 -0.00010 0.00001 0.00011 0.00002 0.00002 0.00035 0.00021 0.00002 -0.00000 0.00035 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00025 0.00007 0.00003 -0.00001 0.00001 0.00022 -0.00006 0.00003 0.00009 -0.00006 -0.00002 -0.00010 0.00003 0.00014 -0.00021 0.00005 0.00014 -0.00001 0.00001 -0.00002 0.00004 -0.00007 -0.00002 0.00010 -0.00003 0.00014 -0.00019 -0.00008 0.00003 -0.00036 0.00018 -0.00001 0.00004 -0.00005 0.00023 0.00015 0.00027 -0.00025 0.00009 0.00002 -0.00015 -0.00000 0.00014 -0.00008 0.00007 -0.00009 0.00009 -0.00007 0.00009 0.00009 0.00002 0.00012 0.00011 0.00005 0.00010 0.00018 0.00008 0.00010 0.00001 0.00004 -0.00027 -0.00033 -0.00017 -0.00020 -0.00026 -0.00011 0.00021 0.00016 0.00014 0.00008 0.00010 0.00030 0.00037 0.00057 -0.00005 -0.00021 -0.00004 -0.00020 -0.00000 -0.00016 -0.00000 0.00004 -0.00003 0.00049 -0.00012 0.00002 0.00013 0.00003 0.00003 0.00036 0.00019 0.00002 0.00000 0.00040 0.00002 0.00001 0.00003 0.00003 0.00002 -0.00037 0.00009 0.00004 -0.00002 0.00008 0.00029 -0.00001 0.00003 0.00016 -0.00002 0.00003 -0.00004 0.00005 0.00017 -0.00020 0.00007 0.00014 0.00000 0.00002 -0.00004 0.00007 -0.00005 -0.00001 0.00007 -0.00003 0.00020 -0.00015 -0.00010 -0.00006 -0.00047 0.00009 -0.00002 0.00007 -0.00003 0.00025 0.00022 0.00050 -0.00036 0.00015 0.00002 -0.00035 -0.00002 0.00025 -0.00006 -0.00000 -0.00017 0.00004 -0.00013 0.00001 0.00006 -0.00002 0.00011 0.00016 0.00008 0.00025 0.00037 -0.00017 -0.00007 -0.00019 -0.00009 -0.00017 -0.00031 -0.00012 -0.00002 -0.00016 0.00003 0.00035 0.00028 0.00035 0.00028 0.00006 0.00029 0.00034 0.00056 -0.00005 -0.00013 -0.00003 -0.00012 0.00004 -0.00005 1.84782 1.84813 3.59206 3.57686 3.51152 1.85256 3.44523 1.86470 1.82384 3.28275 3.31170 1.82372 1.86592 3.31529 1.82378 1.84369 1.85039 1.82356 1.86765 3.35775 1.85970 1.82305 1.80353 1.58976 1.60099 2.88177 1.83707 1.80135 1.93185 1.93800 1.83594 1.83863 1.58200 1.89999 1.83245 1.83146 1.82921 1.78557 2.11046 1.97416 1.51013 1.85585 2.06135 1.93693 1.79101 2.17901 1.85719 2.95879 2.90539 3.06928 3.09378 2.89259 3.02887 2.93896 3.25524 3.17804 3.12159 3.09523 2.97076 3.12373 3.24810 0.75621 -0.85012 2.74421 0.89480 0.93888 -0.91054 1.40148 -2.58557 -0.67242 2.98021 -1.00684 0.90631 -0.02699 1.82468 2.28139 -2.03240 -1.98518 -0.01578 0.79412 -3.11838 -0.83050 2.73952 -1.17299 1.11489 0.93907 -0.92761 2.99126 1.12458 -0.71654 -2.80025 -2.58778 1.61169 0.63187 2.97358 -1.48993 0.85179 2.58280 -1.35867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.000883 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.128624e-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 3 4 4 5 5 5 6 7 7 10 11 13 13 16 16 16 19 19 2 3 15 11 16 11 19 6 9 18 7 8 10 13 12 14 15 17 18 20 20 21 0.9778 0.978 1.9009 1.8925 1.8583 0.9803 1.8231 0.9867 0.9651 1.737 1.7524 0.9651 0.9874 1.7542 0.9651 0.9756 0.9792 0.965 0.9883 1.777 0.9841 0.9647 -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 2 2 3 1 6 6 9 6 6 8 2 2 4 10 10 14 3 3 3 17 17 18 4 4 20 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 15 15 11 9 18 18 8 10 10 4 12 12 14 15 15 17 18 20 18 20 20 20 21 21 103.3357 91.0819 91.7137 165.1139 105.2545 103.2005 110.6877 111.0379 105.1939 105.3426 90.6324 108.873 104.9874 104.9269 104.8057 102.3046 120.9224 113.1075 86.5265 106.333 118.1025 110.98 102.6059 124.8565 106.4152 -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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 11 5 7 1 5 16 1 11 5 7 1 5 3 4 6 10 15 18 20 3 4 6 10 15 18 16 19 7 13 13 16 19 16 19 7 13 13 16 4 1 1 16 4 13 2 4 1 1 16 4 13 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.5294 -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 = 0.0 166.4937 175.8515 177.2619 165.7289 173.5431 168.3759 186.4988 182.0597 178.8744 177.3349 170.2106 178.9965 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 15 2 2 3 3 2 2 2 15 15 15 1 1 9 9 18 18 6 6 6 9 9 9 6 6 8 8 2 2 12 12 3 3 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 16 16 16 16 16 2 2 13 13 13 13 16 16 16 16 16 16 11 11 7 7 7 7 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 11 11 10 14 10 14 17 18 20 17 18 20 4 12 8 10 8 10 3 17 20 3 17 20 14 15 14 15 20 21 20 21 4 21 4 21 4 43.3134 -48.7047 157.2322 51.2783 53.7915 -52.1624 80.2984 -148.1456 -38.5256 170.7473 -57.6968 51.9232 -1.5612 104.5254 130.7234 -116.4443 -113.7315 -0.8992 45.5096 -178.6522 -47.5771 156.9636 -67.1982 63.8769 53.7849 -53.1639 171.3666 64.4178 -41.0582 -160.4592 -148.2884 92.3107 36.206 170.3814 -85.3647 48.8106 147.9814 -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|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0181417643 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:-.0023,1.9039,-.9001;.9715,1.9288,-.9425;-.1765,1.6308,.0194;2.6304,.7104,-.282;-2.3901,-.8035,1.6698;-2.3871,-1.1701,.7528;-2.3126,-1.7527,-.8498;-2.9654,-1.2282,-1.3238;-2.1693,-1.5509,2.2343;-1.4442,-1.4195,-1.1747;2.8148,1.4505,-.8956;2.8499,1.0325,-1.7613;.0727,-.7822,-1.6939;.7033,-1.0736,-1.0237;-.0195,.1763,-1.5152;-.2195,.7416,1.6524;-.1925,1.2467,2.4708;-1.0309,.1753,1.7024;1.9706,-.6085,.739;1.2146,-.165,1.1792;2.4925,-1.0065,1.442; 0.000000 0.975003 0.000000 0.974900 1.527112 0.000000 2.955856 2.161633 2.969287 0.000000 4.431211 5.058639 3.680960 5.595206 0.000000 4.227151 4.874192 3.642775 5.457324 0.987516 0.000000 4.325532 4.934278 4.094679 5.551737 2.693540 1.706855 0.000000 4.332424 5.060810 4.213854 6.013024 3.077781 2.156400 0.962217 0.000000 5.143517 5.662613 4.358924 5.872148 0.962318 1.545079 3.094022 3.660311 0.000000 3.633106 4.135330 3.512497 4.683537 3.060240 2.160228 0.985195 1.540433 3.487721 0.000000 2.853309 1.904927 3.133323 0.978882 6.225134 6.053485 6.045851 6.385134 6.606489 5.143343 0.000000 3.104160 2.236573 3.562061 1.529794 6.526913 6.212777 5.936244 6.254614 6.916006 4.979528 0.962025 0.000000 2.801897 2.953319 2.969911 3.280711 4.168940 3.491081 2.709946 3.092898 4.587845 1.725320 3.625114 3.318204 0.000000 3.062457 3.015519 3.029245 2.728803 4.110537 3.565938 3.096269 3.684235 4.369647 2.180424 3.293339 3.096412 0.965367 0.000000 1.833925 2.093238 2.120278 2.971209 4.089436 3.544299 3.069448 3.269171 4.654391 2.166133 3.168770 3.004552 0.979314 1.525262 0.000000 2.813028 3.092173 1.859863 3.444541 2.664350 3.026878 4.106434 4.503042 3.065217 3.763279 4.025152 4.599934 3.688477 3.362689 3.223834 0.000000 3.439568 3.670214 2.481290 3.979180 3.110429 3.689051 4.951534 5.311649 3.433760 4.686711 4.518558 5.216554 4.640215 4.289240 4.130850 0.962156 0.000000 3.289251 3.752358 2.383496 4.198719 1.675282 2.133379 3.445848 3.856231 2.135096 3.315457 4.813018 5.271903 3.697303 3.463947 3.372863 0.990665 1.562458 0.000000 3.590380 3.203710 3.184746 1.793670 4.463198 4.393807 4.709478 5.385500 4.501440 3.997610 2.761151 3.117299 3.090539 2.220200 3.107737 2.730169 3.334664 3.248335 0.000000 3.175590 2.990803 2.550541 2.214944 3.693503 3.763551 4.367886 4.986769 3.805857 3.766130 3.078193 3.571408 3.152737 2.437122 2.983189 1.761390 2.375072 2.330606 0.980858 0.000000 4.492142 4.076205 4.012823 2.437016 4.892094 4.930764 5.375689 6.122720 4.759862 4.745033 3.406617 3.814004 3.967373 3.047167 4.056410 3.233426 3.652978 3.725395 0.961767 1.552478 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:1.0088,.4152,1.7909;1.8818,.3397,1.3634;.5453,-.3881,1.4903;2.6687,-.1987,-.5766;-2.796,-1.1553,.1499;-2.7607,-.1842,-.0258;-2.613,1.4915,-.3149;-2.8584,1.8994,.5213;-3.0449,-1.5489,-.6922;-1.6395,1.6279,-.3806;3.2798,.1979,.0772;3.3102,1.1281,-.1663;.0749,1.8065,-.4547;.3609,1.1567,-1.1089;.3726,1.4183,.3937;-.2198,-1.7494,.4801;-.148,-2.6615,.7778;-1.187,-1.5721,.3596;1.3047,-.798,-1.5753;.7425,-1.2417,-.9051;1.4423,-1.4419,-2.2764; 1.6187943 0.8169400 0.7180628 -19.12578 -19.12511 -19.12308 -19.12254 -19.12247 -19.12106 -19.11412 -1.02915 -1.02018 -1.01817 -1.00947 -1.00791 -0.99898 -0.99503 -0.54275 -0.53767 -0.53169 -0.53091 -0.52673 -0.52566 -0.52137 -0.43441 -0.42926 -0.41102 -0.40469 -0.39412 -0.38848 -0.37350 -0.32817 -0.32641 -0.32564 -0.32230 -0.32169 -0.31999 -0.31400 0.00675 0.04009 0.05299 0.06522 0.07865 0.09333 0.10213 0.11289 0.12156 0.13445 0.13786 0.14371 0.15782 0.16035 0.16607 0.17605 0.18443 0.19215 0.19565 0.20172 0.20679 0.21726 0.22030 0.22982 0.24237 0.24320 0.24954 0.26083 0.26381 0.26735 0.28212 0.28401 0.28925 0.29439 0.30370 0.36661 0.37548 0.40885 0.42253 0.44615 0.46642 0.47800 0.49289 0.51213 0.53677 0.54289 0.54822 0.55089 0.56848 0.59635 0.60707 0.61129 0.61752 0.63711 0.65818 0.67049 0.91722 0.92596 0.94636 0.96872 0.97046 0.98551 0.98919 1.01606 1.01784 1.02684 1.03404 1.04013 1.04898 1.06487 1.07616 1.08487 1.09461 1.09577 1.11218 1.13162 1.15112 1.20649 1.21287 1.23741 1.25874 1.27642 1.29748 1.31410 1.32524 1.33241 1.33948 1.36290 1.37839 1.39467 1.41828 1.41900 1.43357 1.44970 1.46579 1.50770 1.52344 1.53865 1.58489 1.59176 1.60463 1.62161 1.64546 1.66398 1.67073 1.70044 1.73402 1.74451 1.77603 1.78697 1.81398 1.84149 2.01876 2.03026 2.03677 2.05140 2.07155 2.11336 2.23383 2.29288 2.30566 2.31611 2.34501 2.35603 2.40466 2.45686 2.52879 2.57103 2.58373 2.62362 2.63484 2.66755 2.69682 2.70098 2.72821 2.74024 2.75632 2.81416 2.82383 2.82820 3.06675 3.07445 3.09644 3.10289 3.10928 3.11227 3.12543 3.12649 3.14615 3.15911 3.16703 3.17419 3.19005 3.20338 3.29496 3.29787 3.31996 3.33333 3.34431 3.34757 3.40783 3.65419 3.68335 3.70863 3.72930 3.74010 3.75554 3.80001 3.89599 3.90059 3.91578 3.92960 3.94019 3.94156 3.95427 4.99035 4.99902 5.01552 5.02040 5.02623 5.03854 5.05897 5.35796 5.39691 5.40587 5.40848 5.44256 5.48006 5.49997 5.66306 5.66389 5.67039 5.68036 5.69099 5.71780 5.72407 49.88202 49.88560 49.89443 49.90723 49.92966 49.94377 49.97147 1-A. -1.2395 -4.7688 -3.5855 6.0937 -58.4254 -39.4688 -50.1224 2.7392 -6.4463 6.9434 -9.0865 9.8701 -0.7835 2.7392 -6.4463 6.9434 -27.8677 -46.9200 -33.1348 4.4542 13.7731 -14.6054 -2.5717 -17.9005 4.0649 -16.6082 -1438.3912 -436.5245 -321.3389 60.7820 -25.6861 4.8999 22.4648 -41.1360 17.7578 -239.0456 -243.6970 -109.9971 68.6531 -20.6206 -14.7507 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:.0494,1.9822,-.893;1.0257,1.9753,-.9466;-.1287,1.6759,.0185;2.6402,.7065,-.3406;-2.4566,-.7604,1.7301;-2.4138,-1.1922,.8439;-2.2387,-1.8779,-.7593;-2.9526,-1.5876,-1.3401;-2.3716,-1.4801,2.3675;-1.4193,-1.4685,-1.1278;2.8613,1.5324,-.8201;3.1729,1.2424,-1.6863;.0864,-.7579,-1.6801;.7346,-.9682,-.9819;-.0361,.207,-1.5673;-.2245,.7939,1.6513;-.1184,1.2744,2.4814;-1.0417,.2468,1.7493;1.8303,-.6588,.5559;1.1366,-.1929,1.0756;2.2751,-1.2563,1.1689; 0.000000 0.977824 0.000000 0.977966 1.534177 0.000000 2.940215 2.140951 2.955560 0.000000 4.547861 5.174526 3.779486 5.693577 0.000000 4.377374 5.006960 3.758881 5.527283 0.986743 0.000000 4.489322 5.053628 4.205543 5.536940 2.737343 1.752375 0.000000 4.685704 5.355073 4.524477 6.127085 3.218122 2.283933 0.965059 0.000000 5.336647 5.870665 4.528638 6.101830 0.965121 1.551209 3.154807 3.754448 0.000000 3.757559 4.227345 3.586968 4.672121 3.121644 2.225478 0.987401 1.552596 3.622721 0.000000 2.848636 1.892532 3.108726 0.980326 6.327831 6.166029 6.135514 6.618702 6.827842 5.236725 0.000000 3.306486 2.386358 3.740932 1.543303 6.882877 6.598493 6.315122 6.756513 7.388219 5.361727 0.965093 0.000000 2.851134 2.981733 2.975679 3.234212 4.253999 3.579156 2.740206 3.168585 4.790275 1.754164 3.699338 3.677926 0.000000 3.030247 2.958099 2.955888 2.616656 4.193098 3.646412 3.117338 3.756024 4.596646 2.215995 3.286665 3.365680 0.975634 0.000000 1.900853 2.153966 2.163525 2.986042 4.203320 3.664074 3.138730 3.432020 4.876874 2.216689 3.272593 3.373927 0.979167 1.522432 0.000000 2.821492 3.115733 1.858283 3.490193 2.721175 3.064328 4.123926 4.697156 3.208425 3.777446 4.021881 4.783566 3.688234 3.310396 3.277114 0.000000 3.451968 3.681241 2.495464 3.986995 3.189398 3.746296 4.993462 5.552291 3.560429 4.716091 4.454850 5.310678 4.635767 4.213254 4.187864 0.964971 0.000000 3.344245 3.811776 2.423118 4.258497 1.736964 2.184833 3.498604 4.069566 2.265600 3.370777 4.846451 5.527803 3.747369 3.477193 3.465931 0.988304 1.563427 0.000000 3.499464 3.137452 3.094754 1.823066 4.446009 4.287217 4.446643 5.228181 4.648908 3.748291 2.785305 3.231748 2.837347 1.913380 2.956517 2.744558 3.353020 3.239249 0.000000 3.128697 2.966934 2.492175 2.252780 3.696220 3.695698 4.195098 4.950037 3.953911 3.607526 3.089494 3.719415 3.002655 2.235164 2.918911 1.777039 2.388418 2.322120 0.984065 0.000000 4.437739 4.059538 3.962257 2.502898 4.790592 4.700598 4.947582 5.808093 4.803948 4.355203 3.475201 3.898924 3.627082 2.661243 3.869086 3.268598 3.722350 3.687398 0.964698 1.560633 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:1.1548,.0647,1.823;2.0013,.0684,1.3337;.6463,-.6489,1.3886;2.662,-.082,-.6972;-2.8684,-1.1743,.1019;-2.8192,-.1935,.0059;-2.603,1.5393,-.1413;-2.9449,1.9983,.6357;-3.2753,-1.4893,-.7146;-1.626,1.6809,-.1197;3.3427,.0314,-.0009;3.6823,.9259,-.1271;.1204,1.8422,-.1516;.4147,1.2475,-.8669;.4297,1.3732,.6503;-.2255,-1.81,.2288;-.1115,-2.7652,.3049;-1.1994,-1.6494,.1787;1.1314,-.3431,-1.6525;.6266,-.967,-1.0831;1.0945,-.7004,-2.5479; 1.6456921 0.7982696 0.7068743 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -4.87661225e-01 -1.87618659e+00 -1.41062944e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.001549001 0.001186161 -0.002284586 0.002690053 0.000356483 -0.000372477 -0.000703080 -0.001279240 0.003171566 -0.000634739 -0.002325229 0.001877010 -0.001425493 0.001496851 0.001003634 -0.000091760 -0.000861677 -0.001287371 -0.001048490 -0.002271657 0.001342229 -0.002835413 0.001020023 -0.002131885 -0.000075614 -0.002462667 0.002324357 0.002098997 0.000640023 -0.001076262 0.000061647 0.003267062 0.000716937 0.000960788 -0.000853546 -0.003473081 -0.001122670 -0.001644407 -0.002673358 0.003499706 -0.000784161 0.002939972 -0.000088075 0.002609640 0.000471261 0.001471343 0.000800720 -0.002247269 0.000272655 0.001557030 0.002273955 -0.000785467 0.000182844 0.000170379 -0.000088774 -0.000444471 -0.004043071 -0.002263649 0.000998352 0.001273065 0.001657037 -0.001188133 0.002024997 0.004043071 0.001773666 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.359621354679 -535.359622735754 -0.000001381075 -535.359622742370 -0.000000006616 -535.359622749713 -0.000000007344 -535.359622750197 -0.000000000484 -535.359622750213 -0.000000000016 -535.359622750 6 5.335118100321e+02 -2.033109296959e+03 5.806105402160e+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) PT6295.200S Mon Apr 24 18:49:11 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 -0.733414 0.360619 0.372123 0.400676 -0.753218 0.436222 -0.759782 0.316436 0.316076 0.437218 -0.695043 0.301083 -0.680332 0.319475 0.357954 -0.790902 0.343094 0.455824 -0.763580 0.408489 0.350982 -0.00000 -19.12926 -19.12899 -19.12363 -19.12291 -19.12234 -19.11781 -19.11239 -1.02805 -1.01841 -1.01491 -1.00867 -1.00679 -0.99853 -0.99235 -0.54556 -0.53974 -0.53112 -0.52944 -0.52814 -0.51986 -0.51828 -0.43564 -0.42818 -0.40958 -0.40419 -0.39091 -0.38664 -0.37147 -0.33007 -0.32909 -0.32462 -0.32256 -0.32209 -0.31766 -0.31237 0.00742 0.03973 0.05398 0.06456 0.07633 0.09418 0.10295 0.11217 0.12330 0.13235 0.13704 0.14191 0.15690 0.16187 0.16534 0.17095 0.18735 0.18889 0.19465 0.20258 0.21082 0.21848 0.22545 0.22852 0.23799 0.24141 0.24977 0.26166 0.26546 0.26765 0.27352 0.28004 0.28293 0.28771 0.29296 0.34431 0.35633 0.40796 0.41885 0.44330 0.46876 0.47517 0.49641 0.51063 0.52309 0.53263 0.55043 0.56028 0.57064 0.58672 0.59385 0.60397 0.60692 0.63500 0.64813 0.66156 0.92008 0.93696 0.96076 0.96933 0.97770 0.98226 0.99633 1.01775 1.02273 1.02938 1.03347 1.04622 1.04865 1.06212 1.07488 1.07743 1.09072 1.10202 1.10598 1.13007 1.14900 1.20187 1.22105 1.24994 1.25454 1.26908 1.30204 1.30757 1.31385 1.32683 1.34318 1.35972 1.36720 1.38271 1.39119 1.40904 1.42332 1.43769 1.46389 1.49803 1.51071 1.55095 1.57873 1.58231 1.58922 1.61163 1.64726 1.66084 1.68164 1.69543 1.73508 1.74227 1.77485 1.79604 1.82141 1.84598 2.02030 2.02694 2.03229 2.04416 2.06153 2.18875 2.22454 2.27981 2.29017 2.31941 2.32353 2.34005 2.37018 2.43214 2.51169 2.56093 2.56613 2.57939 2.59623 2.65460 2.68036 2.69796 2.71635 2.73087 2.75956 2.78057 2.80431 2.81822 3.06732 3.07471 3.09220 3.09821 3.10199 3.11911 3.12217 3.13271 3.14396 3.15234 3.16569 3.16943 3.17864 3.19015 3.29325 3.29548 3.31028 3.32953 3.33350 3.34341 3.41713 3.66790 3.68390 3.69937 3.71898 3.72408 3.73872 3.79197 3.89653 3.89951 3.90626 3.92002 3.92740 3.93725 3.95377 4.98910 4.99691 5.01396 5.01552 5.02014 5.03347 5.05309 5.34613 5.38025 5.40357 5.40651 5.43690 5.47747 5.50292 5.64908 5.65462 5.65957 5.66515 5.67638 5.71803 5.71904 49.86948 49.87847 49.88608 49.90402 49.92032 49.93052 49.97003 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 -0.745395 0.372207 0.382150 0.393461 -0.744695 0.426760 -0.764457 0.321810 0.317656 0.434325 -0.706755 0.309669 -0.694963 0.346470 0.337693 -0.777033 0.343400 0.443842 -0.744805 0.396846 0.351815 -0.00000 -5.42046967e-01 -1.43797830e+00 -1.95258312e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3777 -3.6550 -4.9630 6.3157 -51.3940 -41.7935 -48.1869 5.2682 -5.7223 8.2623 -4.2692 5.3313 -1.0621 5.2682 -5.7223 8.2623 -21.0403 -45.5167 -45.8226 -2.7686 27.5149 -14.6516 -5.4500 -7.9329 4.0079 -19.2722 -1286.4228 -425.7906 -292.5449 107.8499 0.0780 -1.0121 22.5776 -49.7326 25.5316 -245.5706 -249.1640 -120.9317 67.4994 -12.1870 -5.2910 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3596228 7.462E-9 1.695E-5 1.1862986,-8.8704207,7.6841221,-3.1858133,1.2499873,-1.7603159 C01 [X(H14O7)] 0.6068663 -1.2605443 2.0535137 -0.000007052 -0.000000335 -0.000017986 -0.000009859 -0.000012469 -0.000023536 0.000001365 0.000001561 0.000020534 0.000019941 -0.000014601 0.000011996 -0.000009603 0.000004373 -0.000002586 -0.000000996 0.000001105 -0.000027000 -0.000000505 -0.000014957 -0.000000857 -0.000004215 -0.000009956 -0.000019718 -0.000009154 -0.000003280 0.000010165 0.000006288 -0.000011956 0.000011029 0.000006227 0.000008791 0.000026676 0.000007149 -0.000001364 -0.000004499 -0.000013983 -0.000020581 -0.000038035 0.000034441 -0.000009213 0.000027570 0.000017309 0.000032318 -0.000000007 0.000011129 0.000000015 -0.000022737 -0.000013950 0.000021724 0.000005874 -0.000010032 -0.000005296 0.000004014 0.000008986 0.000002146 -0.000021699 -0.000046341 0.000033001 0.000033661 0.000012856 -0.000001026 0.000027141 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:.0494,1.9822,-.893;1.0257,1.9753,-.9466;-.1287,1.6759,.0185;2.6402,.7065,-.3406;-2.4566,-.7604,1.7301;-2.4138,-1.1922,.8439;-2.2387,-1.8779,-.7593;-2.9526,-1.5876,-1.3401;-2.3716,-1.4801,2.3675;-1.4193,-1.4685,-1.1278;2.8613,1.5324,-.8201;3.1729,1.2424,-1.6863;.0864,-.7579,-1.6801;.7346,-.9682,-.9819;-.0361,.207,-1.5673;-.2245,.7939,1.6513;-.1184,1.2744,2.4814;-1.0417,.2468,1.7493;1.8303,-.6588,.5559;1.1366,-.1929,1.0756;2.2751,-1.2563,1.1689; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF80 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:.0494,1.9822,-.893;1.0257,1.9753,-.9466;-.1287,1.6759,.0185;2.6402,.7065,-.3406;-2.4566,-.7604,1.7301;-2.4138,-1.1922,.8439;-2.2387,-1.8779,-.7593;-2.9526,-1.5876,-1.3401;-2.3716,-1.4801,2.3675;-1.4193,-1.4685,-1.1278;2.8613,1.5324,-.8201;3.1729,1.2424,-1.6863;.0864,-.7579,-1.6801;.7346,-.9682,-.9819;-.0361,.207,-1.5673;-.2245,.7939,1.6513;-.1184,1.2744,2.4814;-1.0417,.2468,1.7493;1.8303,-.6588,.5559;1.1366,-.1929,1.0756;2.2751,-1.2563,1.1689; Optimization 7H2O-solo/ CONF80 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/CONF80/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 3 4 4 5 5 5 6 7 7 10 11 13 13 16 16 16 19 19 2 3 15 11 16 11 19 6 9 18 7 8 10 13 12 14 15 17 18 20 20 21 0.9778 0.978 1.9009 1.8925 1.8583 0.9803 1.8231 0.9867 0.9651 1.737 1.7524 0.9651 0.9874 1.7542 0.9651 0.9756 0.9792 0.965 0.9883 1.777 0.9841 0.9647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 6 6 9 6 6 8 2 2 4 10 10 14 3 3 3 17 17 18 4 4 20 1 1 1 2 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 15 15 11 9 18 18 8 10 10 4 12 12 14 15 15 17 18 20 18 20 20 20 21 21 103.3357 91.0819 91.7137 165.1139 105.2545 103.2005 110.6877 111.0379 105.1939 105.3426 90.6324 108.873 104.9874 104.9269 104.8057 102.3046 120.9224 113.1075 86.5265 106.333 118.1025 110.98 102.6059 124.8565 106.4152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 11 5 7 1 5 16 1 11 5 7 1 5 16 3 4 6 10 15 18 20 3 4 6 10 15 18 20 16 19 7 13 13 16 19 16 19 7 13 13 16 19 4 1 1 16 4 13 2 4 1 1 16 4 13 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.5294 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.4937 175.8515 177.2619 165.7289 173.5431 168.3759 186.4988 182.0597 178.8744 177.3349 170.2106 178.9965 186.1035 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 D38 3 15 2 2 3 3 2 2 2 15 15 15 1 1 9 9 18 18 6 6 6 9 9 9 6 6 8 8 2 2 12 12 3 3 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 16 16 16 16 16 16 2 2 13 13 13 13 16 16 16 16 16 16 11 11 7 7 7 7 16 16 16 16 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 11 11 10 14 10 14 17 18 20 17 18 20 4 12 8 10 8 10 3 17 20 3 17 20 14 15 14 15 20 21 20 21 4 21 4 21 4 21 43.3134 -48.7047 157.2322 51.2783 53.7915 -52.1624 80.2984 -148.1456 -38.5256 170.7473 -57.6968 51.9232 -1.5612 104.5254 130.7234 -116.4443 -113.7315 -0.8992 45.5096 -178.6522 -47.5771 156.9636 -67.1982 63.8769 53.7849 -53.1639 171.3666 64.4178 -41.0582 -160.4592 -148.2884 92.3107 36.206 170.3814 -85.3647 48.8106 147.9814 -77.8432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00029 0.00103 0.00148 0.00154 0.00216 0.00262 0.00295 0.00376 0.00450 0.00545 0.00640 0.00691 0.00702 0.00806 0.00913 0.00932 0.00994 0.01071 0.01210 0.01262 0.01325 0.01345 0.01484 0.01525 0.01562 0.01627 0.01695 0.01805 0.01907 0.01932 0.02018 0.02105 0.02808 0.04061 0.04959 0.05422 0.05667 0.06439 0.06499 0.08371 0.08655 0.15842 0.42328 0.42909 0.43978 0.44603 0.45212 0.45971 0.46520 0.47129 0.47501 0.52639 0.52643 0.52735 0.52773 0.52866 Angle between quadratic step and forces= 77.21 degrees. 1 2 0.00081752 0.00000075 0.00000084 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 D38 1.84782 1.84809 3.59209 3.57637 3.51165 1.85255 3.44510 1.86467 1.82381 3.28239 3.31151 1.82370 1.86592 3.31489 1.82376 1.84368 1.85036 1.82353 1.86762 3.35812 1.85961 1.82301 1.80355 1.58968 1.60071 2.88178 1.83704 1.80119 1.93186 1.93798 1.83598 1.83857 1.58183 1.90019 1.83238 1.83132 1.82921 1.78555 2.11049 1.97410 1.51017 1.85586 2.06128 1.93697 1.79081 2.17916 1.85729 2.95885 2.90586 3.06919 3.09380 2.89251 3.02890 2.93871 3.25502 3.17754 3.12195 3.09508 2.97073 3.12408 3.24812 0.75596 -0.85006 2.74422 0.89497 0.93884 -0.91041 1.40147 -2.58563 -0.67240 2.98010 -1.00700 0.90623 -0.02725 1.82431 2.28155 -2.03234 -1.98499 -0.01569 0.79429 -3.11807 -0.83038 2.73953 -1.17283 1.11486 0.93872 -0.92789 2.99091 1.12430 -0.71660 -2.80054 -2.58812 1.61112 0.63191 2.97372 -1.48990 0.85191 2.58276 -1.35862 0.00001 0.00003 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00004 0.00003 0.00002 0.00002 -0.00002 0.00004 0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00106 0.00134 -0.00021 0.00005 -0.00037 0.00001 0.00002 0.00036 0.00036 0.00003 -0.00006 0.00112 0.00002 0.00004 0.00011 0.00003 0.00001 -0.00088 0.00014 0.00004 0.00003 -0.00021 0.00067 -0.00017 0.00008 0.00067 0.00043 0.00092 -0.00069 0.00002 -0.00001 -0.00055 0.00007 -0.00004 0.00046 -0.00009 -0.00054 0.00052 -0.00045 0.00004 0.00088 -0.00051 0.00025 -0.00194 -0.00004 0.00046 -0.00063 0.00024 0.00015 0.00030 -0.00020 0.00047 0.00057 0.00061 -0.00033 0.00016 0.00001 -0.00024 0.00018 -0.00376 -0.00440 0.00035 0.00031 0.00034 0.00031 0.00112 0.00107 0.00036 0.00093 0.00089 0.00018 0.00463 0.00463 -0.00018 -0.00006 0.00054 0.00066 -0.00138 -0.00172 -0.00080 -0.00079 -0.00113 -0.00022 0.00007 -0.00000 0.00077 0.00070 -0.00074 0.00053 -0.00000 0.00126 0.00020 -0.00193 0.00085 -0.00128 0.00064 -0.00149 -0.00004 0.00006 -0.00106 0.00134 -0.00021 0.00006 -0.00037 0.00001 0.00002 0.00036 0.00036 0.00003 -0.00006 0.00112 0.00002 0.00004 0.00011 0.00003 0.00001 -0.00088 0.00014 0.00004 0.00003 -0.00021 0.00067 -0.00017 0.00008 0.00067 0.00043 0.00092 -0.00069 0.00002 -0.00001 -0.00055 0.00007 -0.00004 0.00046 -0.00009 -0.00054 0.00052 -0.00045 0.00004 0.00088 -0.00051 0.00025 -0.00194 -0.00004 0.00046 -0.00063 0.00024 0.00015 0.00030 -0.00020 0.00047 0.00057 0.00061 -0.00033 0.00016 0.00001 -0.00024 0.00018 -0.00376 -0.00440 0.00035 0.00031 0.00034 0.00031 0.00112 0.00107 0.00036 0.00093 0.00089 0.00018 0.00463 0.00463 -0.00018 -0.00006 0.00054 0.00066 -0.00138 -0.00172 -0.00080 -0.00079 -0.00113 -0.00022 0.00007 -0.00000 0.00077 0.00070 -0.00074 0.00052 -0.00000 0.00126 0.00020 -0.00193 0.00085 -0.00128 0.00064 -0.00149 1.84778 1.84815 3.59103 3.57770 3.51144 1.85260 3.44473 1.86468 1.82384 3.28275 3.31187 1.82373 1.86586 3.31601 1.82378 1.84372 1.85046 1.82356 1.86764 3.35724 1.85975 1.82305 1.80358 1.58947 1.60138 2.88161 1.83711 1.80186 1.93229 1.93890 1.83529 1.83859 1.58183 1.89964 1.83244 1.83128 1.82967 1.78547 2.10995 1.97461 1.50973 1.85591 2.06216 1.93646 1.79106 2.17722 1.85725 2.95931 2.90523 3.06943 3.09395 2.89282 3.02870 2.93919 3.25559 3.17815 3.12162 3.09523 2.97074 3.12384 3.24830 0.75220 -0.85446 2.74457 0.89529 0.93918 -0.91009 1.40259 -2.58456 -0.67204 2.98104 -1.00611 0.90641 -0.02262 1.82895 2.28138 -2.03240 -1.98445 -0.01504 0.79292 -3.11979 -0.83118 2.73874 -1.17396 1.11465 0.93879 -0.92789 2.99168 1.12500 -0.71734 -2.80002 -2.58812 1.61239 0.63212 2.97179 -1.48905 0.85062 2.58340 -1.36011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.002849 0.000818 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.299111e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 383.6365301981 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) -0.0178960535 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.977824 0.000000 0.977966 1.534177 0.000000 2.940215 2.140951 2.955560 0.000000 4.547861 5.174526 3.779486 5.693577 0.000000 4.377374 5.006960 3.758881 5.527283 0.986743 0.000000 4.489322 5.053628 4.205543 5.536940 2.737343 1.752375 0.000000 4.685704 5.355073 4.524477 6.127085 3.218122 2.283933 0.965059 0.000000 5.336647 5.870665 4.528638 6.101830 0.965121 1.551209 3.154807 3.754448 0.000000 3.757559 4.227345 3.586968 4.672121 3.121644 2.225478 0.987401 1.552596 3.622721 0.000000 2.848636 1.892532 3.108726 0.980326 6.327831 6.166029 6.135514 6.618702 6.827842 5.236725 0.000000 3.306486 2.386358 3.740932 1.543303 6.882877 6.598493 6.315122 6.756513 7.388219 5.361727 0.965093 0.000000 2.851134 2.981733 2.975679 3.234212 4.253999 3.579156 2.740206 3.168585 4.790275 1.754164 3.699338 3.677926 0.000000 3.030247 2.958099 2.955888 2.616656 4.193098 3.646412 3.117338 3.756024 4.596646 2.215995 3.286665 3.365680 0.975634 0.000000 1.900853 2.153966 2.163525 2.986042 4.203320 3.664074 3.138730 3.432020 4.876874 2.216689 3.272593 3.373927 0.979167 1.522432 0.000000 2.821492 3.115733 1.858283 3.490193 2.721175 3.064328 4.123926 4.697156 3.208425 3.777446 4.021881 4.783566 3.688234 3.310396 3.277114 0.000000 3.451968 3.681241 2.495464 3.986995 3.189398 3.746296 4.993462 5.552291 3.560429 4.716091 4.454850 5.310678 4.635767 4.213254 4.187864 0.964971 0.000000 3.344245 3.811776 2.423118 4.258497 1.736964 2.184833 3.498604 4.069566 2.265600 3.370777 4.846451 5.527803 3.747369 3.477193 3.465931 0.988304 1.563427 0.000000 3.499464 3.137452 3.094754 1.823066 4.446009 4.287217 4.446643 5.228181 4.648908 3.748291 2.785305 3.231748 2.837347 1.913380 2.956517 2.744558 3.353020 3.239249 0.000000 3.128697 2.966934 2.492175 2.252780 3.696220 3.695698 4.195098 4.950037 3.953911 3.607526 3.089494 3.719415 3.002655 2.235164 2.918911 1.777039 2.388418 2.322120 0.984065 0.000000 4.437739 4.059538 3.962257 2.502898 4.790592 4.700598 4.947582 5.808093 4.803948 4.355203 3.475201 3.898924 3.627082 2.661243 3.869086 3.268598 3.722350 3.687398 0.964698 1.560633 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:1.1548,.0647,1.823;2.0013,.0684,1.3337;.6463,-.6489,1.3886;2.662,-.082,-.6972;-2.8684,-1.1743,.1019;-2.8192,-.1935,.0059;-2.603,1.5393,-.1413;-2.9449,1.9983,.6357;-3.2753,-1.4893,-.7146;-1.626,1.6809,-.1197;3.3427,.0314,-.0009;3.6823,.9259,-.1271;.1204,1.8422,-.1516;.4147,1.2475,-.8669;.4297,1.3732,.6503;-.2255,-1.81,.2288;-.1115,-2.7652,.3049;-1.1994,-1.6494,.1787;1.1314,-.3431,-1.6525;.6266,-.967,-1.0831;1.0945,-.7004,-2.5479; 1.6456921 0.7982696 0.7068743 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.359622750222 -535.359622750 1 5.335118072602e+02 -2.033109272771e+03 5.806105187999e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.05D+01 1.52D+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= 1.09D+00 1.54D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.11D-02 1.61D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.92D-05 7.56D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.44D-08 1.99D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.33D-11 5.52D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.78D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.191 0.812 75.359 -0.090 0.323 72.982 72.449 1.246 70.386 0.091 1.069 68.686 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1915.200S Mon Apr 24 18:53:12 2023 -19.12926 -19.12899 -19.12363 -19.12291 -19.12234 -19.11781 -19.11239 -1.02805 -1.01841 -1.01491 -1.00867 -1.00679 -0.99853 -0.99235 -0.54556 -0.53974 -0.53112 -0.52944 -0.52814 -0.51986 -0.51828 -0.43564 -0.42818 -0.40958 -0.40419 -0.39091 -0.38664 -0.37147 -0.33007 -0.32909 -0.32462 -0.32256 -0.32209 -0.31766 -0.31237 0.00742 0.03973 0.05398 0.06456 0.07633 0.09418 0.10295 0.11217 0.12330 0.13235 0.13704 0.14191 0.15690 0.16187 0.16534 0.17095 0.18735 0.18889 0.19465 0.20258 0.21082 0.21848 0.22545 0.22852 0.23799 0.24141 0.24977 0.26166 0.26546 0.26765 0.27352 0.28004 0.28293 0.28771 0.29296 0.34431 0.35633 0.40796 0.41885 0.44330 0.46876 0.47517 0.49641 0.51063 0.52309 0.53263 0.55043 0.56028 0.57064 0.58672 0.59385 0.60397 0.60692 0.63500 0.64813 0.66156 0.92008 0.93696 0.96076 0.96933 0.97770 0.98226 0.99633 1.01775 1.02273 1.02938 1.03347 1.04622 1.04865 1.06212 1.07488 1.07743 1.09072 1.10202 1.10598 1.13007 1.14900 1.20187 1.22105 1.24994 1.25454 1.26908 1.30204 1.30757 1.31385 1.32683 1.34318 1.35972 1.36720 1.38271 1.39119 1.40904 1.42332 1.43769 1.46389 1.49803 1.51071 1.55095 1.57873 1.58231 1.58922 1.61163 1.64726 1.66084 1.68164 1.69543 1.73508 1.74227 1.77485 1.79604 1.82141 1.84598 2.02030 2.02694 2.03229 2.04416 2.06153 2.18875 2.22454 2.27981 2.29017 2.31941 2.32354 2.34005 2.37018 2.43214 2.51169 2.56093 2.56613 2.57939 2.59623 2.65460 2.68036 2.69796 2.71635 2.73087 2.75956 2.78057 2.80431 2.81822 3.06732 3.07471 3.09220 3.09821 3.10199 3.11911 3.12217 3.13271 3.14396 3.15234 3.16569 3.16943 3.17864 3.19015 3.29325 3.29548 3.31028 3.32953 3.33350 3.34341 3.41713 3.66790 3.68390 3.69937 3.71898 3.72408 3.73872 3.79197 3.89653 3.89951 3.90626 3.92002 3.92740 3.93725 3.95377 4.98910 4.99691 5.01396 5.01552 5.02014 5.03347 5.05309 5.34613 5.38025 5.40357 5.40651 5.43690 5.47747 5.50292 5.64908 5.65462 5.65957 5.66515 5.67638 5.71803 5.71904 49.86948 49.87847 49.88608 49.90402 49.92032 49.93052 49.97003 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 -0.745395 0.372207 0.382150 0.393461 -0.744695 0.426760 -0.764457 0.321810 0.317656 0.434325 -0.706755 0.309669 -0.694963 0.346470 0.337693 -0.777033 0.343400 0.443842 -0.744805 0.396846 0.351815 -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 0.008962 -0.000279 -0.008322 -0.003625 -0.010801 0.010209 0.003856 0.00000 -5.42047117e-01 -1.43797799e+00 -1.95258298e+00 7.91913045e+01 8.11921115e-01 7.53592169e+01 -8.99251157e-02 3.22600935e-01 7.29820857e+01 -10.1165 -0.0012 -0.0008 0.0010 10.7426 23.4699 32.6425 38.3963 47.1424 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 31.7242 36.8036 46.7619 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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:.0494,1.9822,-.893;1.0257,1.9753,-.9466;-.1287,1.6759,.0185;2.6402,.7065,-.3406;-2.4566,-.7604,1.7301;-2.4138,-1.1922,.8439;-2.2387,-1.8779,-.7593;-2.9526,-1.5876,-1.3401;-2.3716,-1.4801,2.3675;-1.4193,-1.4685,-1.1278;2.8613,1.5324,-.8201;3.1729,1.2424,-1.6863;.0864,-.7579,-1.6801;.7346,-.9682,-.9819;-.0361,.207,-1.5673;-.2245,.7939,1.6513;-.1184,1.2744,2.4814;-1.0417,.2468,1.7493;1.8303,-.6588,.5559;1.1366,-.1929,1.0756;2.2751,-1.2563,1.1689; 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/ CONF80 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 383.6365301981 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) -0.0178960535 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977824 0.000000 0.977966 1.534177 0.000000 2.940215 2.140951 2.955560 0.000000 4.547861 5.174526 3.779486 5.693577 0.000000 4.377374 5.006960 3.758881 5.527283 0.986743 0.000000 4.489322 5.053628 4.205543 5.536940 2.737343 1.752375 0.000000 4.685704 5.355073 4.524477 6.127085 3.218122 2.283933 0.965059 0.000000 5.336647 5.870665 4.528638 6.101830 0.965121 1.551209 3.154807 3.754448 0.000000 3.757559 4.227345 3.586968 4.672121 3.121644 2.225478 0.987401 1.552596 3.622721 0.000000 2.848636 1.892532 3.108726 0.980326 6.327831 6.166029 6.135514 6.618702 6.827842 5.236725 0.000000 3.306486 2.386358 3.740932 1.543303 6.882877 6.598493 6.315122 6.756513 7.388219 5.361727 0.965093 0.000000 2.851134 2.981733 2.975679 3.234212 4.253999 3.579156 2.740206 3.168585 4.790275 1.754164 3.699338 3.677926 0.000000 3.030247 2.958099 2.955888 2.616656 4.193098 3.646412 3.117338 3.756024 4.596646 2.215995 3.286665 3.365680 0.975634 0.000000 1.900853 2.153966 2.163525 2.986042 4.203320 3.664074 3.138730 3.432020 4.876874 2.216689 3.272593 3.373927 0.979167 1.522432 0.000000 2.821492 3.115733 1.858283 3.490193 2.721175 3.064328 4.123926 4.697156 3.208425 3.777446 4.021881 4.783566 3.688234 3.310396 3.277114 0.000000 3.451968 3.681241 2.495464 3.986995 3.189398 3.746296 4.993462 5.552291 3.560429 4.716091 4.454850 5.310678 4.635767 4.213254 4.187864 0.964971 0.000000 3.344245 3.811776 2.423118 4.258497 1.736964 2.184833 3.498604 4.069566 2.265600 3.370777 4.846451 5.527803 3.747369 3.477193 3.465931 0.988304 1.563427 0.000000 3.499464 3.137452 3.094754 1.823066 4.446009 4.287217 4.446643 5.228181 4.648908 3.748291 2.785305 3.231748 2.837347 1.913380 2.956517 2.744558 3.353020 3.239249 0.000000 3.128697 2.966934 2.492175 2.252780 3.696220 3.695698 4.195098 4.950037 3.953911 3.607526 3.089494 3.719415 3.002655 2.235164 2.918911 1.777039 2.388418 2.322120 0.984065 0.000000 4.437739 4.059538 3.962257 2.502898 4.790592 4.700598 4.947582 5.808093 4.803948 4.355203 3.475201 3.898924 3.627082 2.661243 3.869086 3.268598 3.722350 3.687398 0.964698 1.560633 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:1.1548,.0647,1.823;2.0013,.0684,1.3337;.6463,-.6489,1.3886;2.662,-.082,-.6972;-2.8684,-1.1743,.1019;-2.8192,-.1935,.0059;-2.603,1.5393,-.1413;-2.9449,1.9983,.6357;-3.2753,-1.4893,-.7146;-1.626,1.6809,-.1197;3.3427,.0314,-.0009;3.6823,.9259,-.1271;.1204,1.8422,-.1516;.4147,1.2475,-.8669;.4297,1.3732,.6503;-.2255,-1.81,.2288;-.1115,-2.7652,.3049;-1.1994,-1.6494,.1787;1.1314,-.3431,-1.6525;.6266,-.967,-1.0831;1.0945,-.7004,-2.5479; 1.6456921 0.7982696 0.7068743 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.359622750216 -535.359622750 1 5.335118113396e+02 -2.033109273991e+03 5.806105159403e+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. PT44.400S Mon Apr 24 18:53:18 2023 -19.12926 -19.12899 -19.12363 -19.12291 -19.12234 -19.11781 -19.11239 -1.02805 -1.01841 -1.01491 -1.00867 -1.00679 -0.99853 -0.99235 -0.54556 -0.53974 -0.53112 -0.52944 -0.52814 -0.51986 -0.51828 -0.43564 -0.42818 -0.40958 -0.40419 -0.39091 -0.38664 -0.37147 -0.33007 -0.32909 -0.32462 -0.32256 -0.32209 -0.31766 -0.31237 0.00742 0.03973 0.05398 0.06456 0.07633 0.09418 0.10295 0.11217 0.12330 0.13235 0.13704 0.14191 0.15690 0.16187 0.16534 0.17095 0.18735 0.18889 0.19465 0.20258 0.21082 0.21848 0.22545 0.22852 0.23799 0.24141 0.24977 0.26166 0.26546 0.26765 0.27352 0.28004 0.28293 0.28771 0.29296 0.34431 0.35633 0.40796 0.41885 0.44330 0.46876 0.47517 0.49641 0.51063 0.52309 0.53263 0.55043 0.56028 0.57064 0.58672 0.59385 0.60397 0.60692 0.63500 0.64813 0.66156 0.92008 0.93696 0.96076 0.96933 0.97770 0.98226 0.99633 1.01775 1.02273 1.02938 1.03347 1.04622 1.04865 1.06212 1.07488 1.07743 1.09072 1.10202 1.10598 1.13007 1.14900 1.20187 1.22105 1.24994 1.25454 1.26908 1.30204 1.30757 1.31385 1.32683 1.34318 1.35972 1.36720 1.38271 1.39119 1.40904 1.42332 1.43769 1.46389 1.49803 1.51071 1.55095 1.57873 1.58231 1.58922 1.61163 1.64726 1.66084 1.68164 1.69543 1.73508 1.74227 1.77485 1.79604 1.82141 1.84598 2.02030 2.02694 2.03229 2.04416 2.06153 2.18875 2.22454 2.27981 2.29017 2.31941 2.32353 2.34005 2.37018 2.43214 2.51169 2.56093 2.56613 2.57939 2.59623 2.65460 2.68036 2.69796 2.71635 2.73087 2.75956 2.78057 2.80431 2.81822 3.06732 3.07471 3.09220 3.09821 3.10199 3.11911 3.12217 3.13271 3.14396 3.15234 3.16569 3.16943 3.17864 3.19015 3.29325 3.29548 3.31028 3.32953 3.33350 3.34341 3.41713 3.66790 3.68390 3.69937 3.71898 3.72408 3.73872 3.79197 3.89653 3.89951 3.90626 3.92002 3.92740 3.93725 3.95377 4.98910 4.99691 5.01396 5.01552 5.02014 5.03347 5.05309 5.34613 5.38025 5.40357 5.40651 5.43690 5.47747 5.50292 5.64908 5.65462 5.65957 5.66515 5.67638 5.71803 5.71904 49.86948 49.87847 49.88608 49.90402 49.92032 49.93052 49.97003 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 -0.745395 0.372207 0.382150 0.393461 -0.744695 0.426760 -0.764457 0.321810 0.317656 0.434325 -0.706755 0.309669 -0.694963 0.346470 0.337693 -0.777033 0.343400 0.443842 -0.744805 0.396846 0.351815 -0.00000 -1.3777 -3.6550 -4.9630 6.3157 -51.3940 -41.7935 -48.1869 5.2682 -5.7223 8.2623 -4.2692 5.3313 -1.0621 5.2682 -5.7223 8.2623 -21.0403 -45.5167 -45.8226 -2.7686 27.5149 -14.6516 -5.4500 -7.9329 4.0079 -19.2722 -1286.4228 -425.7906 -292.5449 107.8499 0.0780 -1.0121 22.5776 -49.7326 25.5316 -245.5706 -249.1640 -120.9317 67.4994 -12.1870 -5.2910 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF80 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3596228 RMSD=1.129e-09 Dipole=0.6068662,-1.2605443,2.0535138 Quadrupole=1.1862986,-8.8704206,7.684122,-3.1858127,1.2499874,-1.7603158 PG=C01 [X(H14O7)] 0 0.0493840616 1.9822313376 -0.8930261625 0 1.0257161918 1.9753375472 -0.9465724702 0 -0.1287055302 1.6758951135 0.0184885774 0 2.6401550192 0.7064602373 -0.3405943925 0 -2.4566451359 -0.7604294122 1.7300774019 0 -2.4138485526 -1.1922181423 0.843855533 0 -2.2387236187 -1.8779085068 -0.7592597911 0 -2.9526402668 -1.5876127724 -1.3401127563 0 -2.3715797865 -1.4800580943 2.3675388955 0 -1.419258764 -1.4684562069 -1.127752147 0 2.8613347518 1.5324049843 -0.820109099 0 3.1728770792 1.2423505969 -1.6862586245 0 0.0864123257 -0.7578590376 -1.6801073554 0 0.734597119 -0.968189258 -0.9819104114 0 -0.0360755569 0.2070453226 -1.5673053865 0 -0.2244669717 0.79391107 1.651323967 0 -0.1184338209 1.2743958024 2.4814205809 0 -1.0416740937 0.2468108646 1.7492996779 0 1.8303009921 -0.6588460881 0.5558681753 0 1.1366255984 -0.1929087944 1.0755810826 0 2.2750565128 -1.2563155183 1.1689457202 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:.0494,1.9822,-.893;1.0257,1.9753,-.9466;-.1287,1.6759,.0185;2.6402,.7065,-.3406;-2.4566,-.7604,1.7301;-2.4138,-1.1922,.8439;-2.2387,-1.8779,-.7593;-2.9526,-1.5876,-1.3401;-2.3716,-1.4801,2.3675;-1.4193,-1.4685,-1.1278;2.8613,1.5324,-.8201;3.1729,1.2424,-1.6863;.0864,-.7579,-1.6801;.7346,-.9682,-.9819;-.0361,.207,-1.5673;-.2245,.7939,1.6513;-.1184,1.2744,2.4814;-1.0417,.2468,1.7493;1.8303,-.6588,.5559;1.1366,-.1929,1.0756;2.2751,-1.2563,1.1689; 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/ CONF80 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 383.6365301981 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) -0.0178960535 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977824 0.000000 0.977966 1.534177 0.000000 2.940215 2.140951 2.955560 0.000000 4.547861 5.174526 3.779486 5.693577 0.000000 4.377374 5.006960 3.758881 5.527283 0.986743 0.000000 4.489322 5.053628 4.205543 5.536940 2.737343 1.752375 0.000000 4.685704 5.355073 4.524477 6.127085 3.218122 2.283933 0.965059 0.000000 5.336647 5.870665 4.528638 6.101830 0.965121 1.551209 3.154807 3.754448 0.000000 3.757559 4.227345 3.586968 4.672121 3.121644 2.225478 0.987401 1.552596 3.622721 0.000000 2.848636 1.892532 3.108726 0.980326 6.327831 6.166029 6.135514 6.618702 6.827842 5.236725 0.000000 3.306486 2.386358 3.740932 1.543303 6.882877 6.598493 6.315122 6.756513 7.388219 5.361727 0.965093 0.000000 2.851134 2.981733 2.975679 3.234212 4.253999 3.579156 2.740206 3.168585 4.790275 1.754164 3.699338 3.677926 0.000000 3.030247 2.958099 2.955888 2.616656 4.193098 3.646412 3.117338 3.756024 4.596646 2.215995 3.286665 3.365680 0.975634 0.000000 1.900853 2.153966 2.163525 2.986042 4.203320 3.664074 3.138730 3.432020 4.876874 2.216689 3.272593 3.373927 0.979167 1.522432 0.000000 2.821492 3.115733 1.858283 3.490193 2.721175 3.064328 4.123926 4.697156 3.208425 3.777446 4.021881 4.783566 3.688234 3.310396 3.277114 0.000000 3.451968 3.681241 2.495464 3.986995 3.189398 3.746296 4.993462 5.552291 3.560429 4.716091 4.454850 5.310678 4.635767 4.213254 4.187864 0.964971 0.000000 3.344245 3.811776 2.423118 4.258497 1.736964 2.184833 3.498604 4.069566 2.265600 3.370777 4.846451 5.527803 3.747369 3.477193 3.465931 0.988304 1.563427 0.000000 3.499464 3.137452 3.094754 1.823066 4.446009 4.287217 4.446643 5.228181 4.648908 3.748291 2.785305 3.231748 2.837347 1.913380 2.956517 2.744558 3.353020 3.239249 0.000000 3.128697 2.966934 2.492175 2.252780 3.696220 3.695698 4.195098 4.950037 3.953911 3.607526 3.089494 3.719415 3.002655 2.235164 2.918911 1.777039 2.388418 2.322120 0.984065 0.000000 4.437739 4.059538 3.962257 2.502898 4.790592 4.700598 4.947582 5.808093 4.803948 4.355203 3.475201 3.898924 3.627082 2.661243 3.869086 3.268598 3.722350 3.687398 0.964698 1.560633 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:1.1548,.0647,1.823;2.0013,.0684,1.3337;.6463,-.6489,1.3886;2.662,-.082,-.6972;-2.8684,-1.1743,.1019;-2.8192,-.1935,.0059;-2.603,1.5393,-.1413;-2.9449,1.9983,.6357;-3.2753,-1.4893,-.7146;-1.626,1.6809,-.1197;3.3427,.0314,-.0009;3.6823,.9259,-.1271;.1204,1.8422,-.1516;.4147,1.2475,-.8669;.4297,1.3732,.6503;-.2255,-1.81,.2288;-.1115,-2.7652,.3049;-1.1994,-1.6494,.1787;1.1314,-.3431,-1.6525;.6266,-.967,-1.0831;1.0945,-.7004,-2.5479; 1.6456921 0.7982696 0.7068743 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.02D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.359622750216 -535.359622750 1 5.335118113396e+02 -2.033109273991e+03 5.806105159403e+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 7.8195 158.56 0.0367 0.000 35 36 0.68725 -535.072263149 2 Singlet-A 7.9258 156.43 0.0409 0.000 34 36 0.68402 3 Singlet-A 8.0298 154.40 0.0388 0.000 29 36 0.11492 32 36 0.53924 32 37 -0.14028 33 36 0.36854 4 Singlet-A 8.0671 153.69 0.0264 0.000 31 37 -0.16213 32 36 -0.37409 33 36 0.53027 5 Singlet-A 8.1221 152.65 0.0672 0.000 29 36 0.13552 31 36 0.64228 33 37 -0.15899 6 Singlet-A 8.1814 151.54 0.2072 0.000 29 36 0.12699 30 36 0.64572 31 36 -0.10334 33 36 0.11118 7 Singlet-A 8.2065 151.08 0.1093 0.000 29 36 0.64680 30 36 -0.13116 8 Singlet-A 8.7899 141.05 0.0100 0.000 33 36 0.12950 35 36 -0.10693 35 37 0.64995 9 Singlet-A 8.9485 138.55 0.0071 0.000 31 36 -0.10078 31 37 -0.14896 33 36 -0.11947 33 37 -0.13197 33 38 -0.12686 34 37 0.59550 34 38 0.13562 10 Singlet-A 8.9714 138.20 0.0179 0.000 31 36 0.15255 31 37 -0.11245 31 38 0.10574 32 37 -0.13233 33 37 0.55346 33 40 0.10307 34 37 0.12489 34 38 -0.10698 35 37 0.17167 11 Singlet-A 9.0267 137.35 0.0156 0.000 32 36 0.14710 32 37 0.60940 32 40 -0.13984 33 37 0.13514 12 Singlet-A 9.0755 136.61 0.0231 0.000 31 37 0.54789 31 38 0.14464 33 38 0.18768 34 37 0.27783 13 Singlet-A 9.2060 134.68 0.0255 0.000 33 37 -0.11082 35 38 0.64089 35 39 -0.10263 14 Singlet-A 9.2257 134.39 0.0099 0.000 28 36 0.17455 30 37 0.52048 31 37 0.11611 34 38 0.34182 15 Singlet-A 9.2482 134.06 0.0201 0.000 29 37 0.55894 29 38 -0.16504 32 38 -0.14999 33 38 -0.12394 34 38 0.22399 16 Singlet-A 9.2792 133.62 0.0430 0.000 29 37 -0.22261 30 36 0.10319 30 37 -0.33877 30 39 0.10842 34 38 0.47895 35 38 0.14955 17 Singlet-A 9.3422 132.71 0.0294 0.000 28 36 0.14509 29 37 0.27215 29 38 0.16570 31 38 -0.13764 32 38 0.49256 33 38 0.17619 35 39 0.11023 18 Singlet-A 9.3507 132.59 0.0313 0.000 28 36 0.38060 31 37 0.12697 31 38 -0.13158 32 38 -0.14845 33 38 -0.12977 35 39 0.45613 35 40 -0.11211 19 Singlet-A 9.3939 131.98 0.0185 0.000 28 36 -0.19687 31 37 -0.19490 31 38 0.35156 31 40 0.10546 33 38 0.22863 34 38 0.14404 35 39 0.37948 20 Singlet-A 9.4607 131.05 0.0358 0.000 28 36 0.38329 29 38 -0.22618 30 39 0.20042 31 37 -0.12415 31 38 0.15478 33 38 0.25058 34 39 -0.17984 35 39 -0.20104 PT1820.700S Mon Apr 24 18:57:06 2023 -19.12926 -19.12899 -19.12363 -19.12291 -19.12234 -19.11781 -19.11239 -1.02805 -1.01841 -1.01491 -1.00867 -1.00679 -0.99853 -0.99235 -0.54556 -0.53974 -0.53112 -0.52944 -0.52814 -0.51986 -0.51828 -0.43564 -0.42818 -0.40958 -0.40419 -0.39091 -0.38664 -0.37147 -0.33007 -0.32909 -0.32462 -0.32256 -0.32209 -0.31766 -0.31237 0.00742 0.03973 0.05398 0.06456 0.07633 0.09418 0.10295 0.11217 0.12330 0.13235 0.13704 0.14191 0.15690 0.16187 0.16534 0.17095 0.18735 0.18889 0.19465 0.20258 0.21082 0.21848 0.22545 0.22852 0.23799 0.24141 0.24977 0.26166 0.26546 0.26765 0.27352 0.28004 0.28293 0.28771 0.29296 0.34431 0.35633 0.40796 0.41885 0.44330 0.46876 0.47517 0.49641 0.51063 0.52309 0.53263 0.55043 0.56028 0.57064 0.58672 0.59385 0.60397 0.60692 0.63500 0.64813 0.66156 0.92008 0.93696 0.96076 0.96933 0.97770 0.98226 0.99633 1.01775 1.02273 1.02938 1.03347 1.04622 1.04865 1.06212 1.07488 1.07743 1.09072 1.10202 1.10598 1.13007 1.14900 1.20187 1.22105 1.24994 1.25454 1.26908 1.30204 1.30757 1.31385 1.32683 1.34318 1.35972 1.36720 1.38271 1.39119 1.40904 1.42332 1.43769 1.46389 1.49803 1.51071 1.55095 1.57873 1.58231 1.58922 1.61163 1.64726 1.66084 1.68164 1.69543 1.73508 1.74227 1.77485 1.79604 1.82141 1.84598 2.02030 2.02694 2.03229 2.04416 2.06153 2.18875 2.22454 2.27981 2.29017 2.31941 2.32353 2.34005 2.37018 2.43214 2.51169 2.56093 2.56613 2.57939 2.59623 2.65460 2.68036 2.69796 2.71635 2.73087 2.75956 2.78057 2.80431 2.81822 3.06732 3.07471 3.09220 3.09821 3.10199 3.11911 3.12217 3.13271 3.14396 3.15234 3.16569 3.16943 3.17864 3.19015 3.29325 3.29548 3.31028 3.32953 3.33350 3.34341 3.41713 3.66790 3.68390 3.69937 3.71898 3.72408 3.73872 3.79197 3.89653 3.89951 3.90626 3.92002 3.92740 3.93725 3.95377 4.98910 4.99691 5.01396 5.01552 5.02014 5.03347 5.05309 5.34613 5.38025 5.40357 5.40651 5.43690 5.47747 5.50292 5.64908 5.65462 5.65957 5.66515 5.67638 5.71803 5.71904 49.86948 49.87847 49.88608 49.90402 49.92032 49.93052 49.97003 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 -0.745395 0.372207 0.382150 0.393461 -0.744695 0.426760 -0.764457 0.321810 0.317656 0.434325 -0.706755 0.309669 -0.694963 0.346470 0.337693 -0.777033 0.343400 0.443842 -0.744805 0.396846 0.351815 -0.00000 -1.3777 -3.6550 -4.9630 6.3157 -51.3940 -41.7935 -48.1869 5.2682 -5.7223 8.2623 -4.2692 5.3313 -1.0621 5.2682 -5.7223 8.2623 -21.0403 -45.5167 -45.8226 -2.7686 27.5149 -14.6516 -5.4500 -7.9329 4.0079 -19.2722 -1286.4228 -425.7906 -292.5449 107.8499 0.0780 -1.0121 22.5776 -49.7326 25.5316 -245.5706 -249.1640 -120.9317 67.4994 -12.1870 -5.2910 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF80 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3596228 RMSD=1.129e-09 PG=C01 [X(H14O7)] 0 0.0493840616 1.9822313376 -0.8930261625 0 1.0257161918 1.9753375472 -0.9465724702 0 -0.1287055302 1.6758951135 0.0184885774 0 2.6401550192 0.7064602373 -0.3405943925 0 -2.4566451359 -0.7604294122 1.7300774019 0 -2.4138485526 -1.1922181423 0.843855533 0 -2.2387236187 -1.8779085068 -0.7592597911 0 -2.9526402668 -1.5876127724 -1.3401127563 0 -2.3715797865 -1.4800580943 2.3675388955 0 -1.419258764 -1.4684562069 -1.127752147 0 2.8613347518 1.5324049843 -0.820109099 0 3.1728770792 1.2423505969 -1.6862586245 0 0.0864123257 -0.7578590376 -1.6801073554 0 0.734597119 -0.968189258 -0.9819104114 0 -0.0360755569 0.2070453226 -1.5673053865 0 -0.2244669717 0.79391107 1.651323967 0 -0.1184338209 1.2743958024 2.4814205809 0 -1.0416740937 0.2468108646 1.7492996779 0 1.8303009921 -0.6588460881 0.5558681753 0 1.1366255984 -0.1929087944 1.0755810826 0 2.2750565128 -1.2563155183 1.1689457202 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:.0494,1.9822,-.893;1.0257,1.9753,-.9466;-.1287,1.6759,.0185;2.6402,.7065,-.3406;-2.4566,-.7604,1.7301;-2.4138,-1.1922,.8439;-2.2387,-1.8779,-.7593;-2.9526,-1.5876,-1.3401;-2.3716,-1.4801,2.3675;-1.4193,-1.4685,-1.1278;2.8613,1.5324,-.8201;3.1729,1.2424,-1.6863;.0864,-.7579,-1.6801;.7346,-.9682,-.9819;-.0361,.207,-1.5673;-.2245,.7939,1.6513;-.1184,1.2744,2.4814;-1.0417,.2468,1.7493;1.8303,-.6588,.5559;1.1366,-.1929,1.0756;2.2751,-1.2563,1.1689; 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/ CONF80 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 383.6365301981 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) -0.0178960535 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977824 0.000000 0.977966 1.534177 0.000000 2.940215 2.140951 2.955560 0.000000 4.547861 5.174526 3.779486 5.693577 0.000000 4.377374 5.006960 3.758881 5.527283 0.986743 0.000000 4.489322 5.053628 4.205543 5.536940 2.737343 1.752375 0.000000 4.685704 5.355073 4.524477 6.127085 3.218122 2.283933 0.965059 0.000000 5.336647 5.870665 4.528638 6.101830 0.965121 1.551209 3.154807 3.754448 0.000000 3.757559 4.227345 3.586968 4.672121 3.121644 2.225478 0.987401 1.552596 3.622721 0.000000 2.848636 1.892532 3.108726 0.980326 6.327831 6.166029 6.135514 6.618702 6.827842 5.236725 0.000000 3.306486 2.386358 3.740932 1.543303 6.882877 6.598493 6.315122 6.756513 7.388219 5.361727 0.965093 0.000000 2.851134 2.981733 2.975679 3.234212 4.253999 3.579156 2.740206 3.168585 4.790275 1.754164 3.699338 3.677926 0.000000 3.030247 2.958099 2.955888 2.616656 4.193098 3.646412 3.117338 3.756024 4.596646 2.215995 3.286665 3.365680 0.975634 0.000000 1.900853 2.153966 2.163525 2.986042 4.203320 3.664074 3.138730 3.432020 4.876874 2.216689 3.272593 3.373927 0.979167 1.522432 0.000000 2.821492 3.115733 1.858283 3.490193 2.721175 3.064328 4.123926 4.697156 3.208425 3.777446 4.021881 4.783566 3.688234 3.310396 3.277114 0.000000 3.451968 3.681241 2.495464 3.986995 3.189398 3.746296 4.993462 5.552291 3.560429 4.716091 4.454850 5.310678 4.635767 4.213254 4.187864 0.964971 0.000000 3.344245 3.811776 2.423118 4.258497 1.736964 2.184833 3.498604 4.069566 2.265600 3.370777 4.846451 5.527803 3.747369 3.477193 3.465931 0.988304 1.563427 0.000000 3.499464 3.137452 3.094754 1.823066 4.446009 4.287217 4.446643 5.228181 4.648908 3.748291 2.785305 3.231748 2.837347 1.913380 2.956517 2.744558 3.353020 3.239249 0.000000 3.128697 2.966934 2.492175 2.252780 3.696220 3.695698 4.195098 4.950037 3.953911 3.607526 3.089494 3.719415 3.002655 2.235164 2.918911 1.777039 2.388418 2.322120 0.984065 0.000000 4.437739 4.059538 3.962257 2.502898 4.790592 4.700598 4.947582 5.808093 4.803948 4.355203 3.475201 3.898924 3.627082 2.661243 3.869086 3.268598 3.722350 3.687398 0.964698 1.560633 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:1.1548,.0647,1.823;2.0013,.0684,1.3337;.6463,-.6489,1.3886;2.662,-.082,-.6972;-2.8684,-1.1743,.1019;-2.8192,-.1935,.0059;-2.603,1.5393,-.1413;-2.9449,1.9983,.6357;-3.2753,-1.4893,-.7146;-1.626,1.6809,-.1197;3.3427,.0314,-.0009;3.6823,.9259,-.1271;.1204,1.8422,-.1516;.4147,1.2475,-.8669;.4297,1.3732,.6503;-.2255,-1.81,.2288;-.1115,-2.7652,.3049;-1.1994,-1.6494,.1787;1.1314,-.3431,-1.6525;.6266,-.967,-1.0831;1.0945,-.7004,-2.5479; 1.6456921 0.7982696 0.7068743 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= 2.00D-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 -535.365153372632 -535.378438624076 -0.013285251443 -535.378499229766 -0.000060605690 -535.378510549085 -0.000011319319 -535.378516910402 -0.000006361317 -535.378516958556 -0.000000048154 -535.378516966009 -0.000000007453 -535.378516966275 -0.000000000266 -535.378516966 8 5.334639051965e+02 -2.033242761224e+03 5.807730151003e+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. PT534.800S Mon Apr 24 18:58:14 2023 -19.12904 -19.12871 -19.12342 -19.12272 -19.12212 -19.11760 -19.11229 -1.02714 -1.01741 -1.01396 -1.00754 -1.00573 -0.99745 -0.99119 -0.54455 -0.53876 -0.52999 -0.52828 -0.52704 -0.51875 -0.51713 -0.43566 -0.42825 -0.40979 -0.40436 -0.39102 -0.38693 -0.37171 -0.33034 -0.32935 -0.32487 -0.32283 -0.32237 -0.31787 -0.31262 0.00626 0.03845 0.05221 0.06281 0.07474 0.09256 0.10138 0.11125 0.12224 0.13123 0.13602 0.14089 0.15545 0.16042 0.16374 0.16898 0.18464 0.18622 0.19166 0.19985 0.20865 0.21310 0.22294 0.22638 0.23408 0.23642 0.24770 0.25659 0.25978 0.26354 0.26880 0.27698 0.27827 0.28307 0.29145 0.33477 0.34598 0.39379 0.40236 0.42939 0.45052 0.45656 0.47489 0.48908 0.49432 0.50411 0.51655 0.52250 0.53345 0.54241 0.54600 0.55727 0.56228 0.56602 0.58382 0.60315 0.61717 0.62037 0.62536 0.63555 0.65434 0.67417 0.70230 0.72056 0.73373 0.74628 0.76839 0.77530 0.78172 0.79200 0.80868 0.81688 0.82578 0.82660 0.83677 0.84142 0.86203 0.86752 0.87930 0.89674 0.90047 0.91651 0.91844 0.92887 0.94336 0.94681 0.95093 0.95973 0.97266 0.99262 0.99894 1.01066 1.02321 1.02656 1.03821 1.04566 1.05295 1.06257 1.07672 1.08652 1.09120 1.09939 1.11364 1.11611 1.13100 1.13447 1.14740 1.16283 1.18662 1.19482 1.21086 1.21839 1.22870 1.23871 1.25453 1.27726 1.29468 1.30885 1.31850 1.32080 1.34408 1.34716 1.35707 1.37205 1.39535 1.40728 1.43996 1.45298 1.48114 1.49665 1.50448 1.51174 1.54429 1.55426 1.56021 1.57918 1.59228 1.60110 1.61104 1.62914 1.64193 1.64998 1.71889 1.75443 1.77460 1.82262 1.82769 1.87037 1.92722 1.94437 2.00960 2.04731 2.07244 2.09004 2.14483 2.18339 2.20223 2.23214 2.26014 2.28541 2.38065 2.66796 2.68933 2.70916 2.72412 2.73421 2.76530 2.76643 2.77706 2.80683 2.83993 2.87208 2.89807 2.93242 2.96945 3.07653 3.10358 3.13319 3.14796 3.15759 3.16873 3.19049 3.22081 3.25578 3.26354 3.27159 3.28644 3.29432 3.31332 3.32483 3.33464 3.36939 3.38905 3.39732 3.41797 3.44070 3.44871 3.45676 3.46251 3.47071 3.48740 3.49292 3.50689 3.51991 3.53836 3.55404 3.55833 3.58221 3.59722 3.63121 3.77446 3.78663 3.83830 3.84791 3.87871 3.93516 3.97538 4.00259 4.01188 4.03301 4.04978 4.06414 4.12515 4.13124 4.14961 4.17345 4.19112 4.20708 4.22648 4.22960 4.23490 4.29721 4.31181 4.33511 4.33894 4.36303 4.38576 4.43735 4.63004 4.63216 4.64178 4.65348 4.65521 4.74719 4.77397 4.83278 4.83851 4.84482 4.85166 4.88396 4.89340 4.91279 5.01010 5.03852 5.05465 5.06471 5.07839 5.13288 5.14238 5.15279 5.16800 5.17561 5.19754 5.21224 5.21874 5.24046 5.26644 5.27222 5.27635 5.29127 5.29180 5.31844 5.32825 5.34966 5.36660 5.36702 5.39239 5.40072 5.40818 5.42203 5.43726 5.45022 5.45918 5.46459 5.47509 5.49963 5.54153 5.54711 5.57782 5.58217 5.58904 5.59396 5.60766 5.61792 5.62469 5.67009 5.68999 5.69252 5.70607 5.72119 5.75172 5.78492 5.79759 5.80006 5.82454 5.84867 5.90732 5.94197 6.92617 6.94868 6.95476 6.97019 6.98833 6.99057 7.00219 7.01441 7.03464 7.05052 7.07136 7.07662 7.08836 7.15336 14.34869 14.36286 14.37449 14.37740 14.38362 14.38504 14.39091 14.39579 14.40003 14.40248 14.40888 14.41934 14.43002 14.43886 14.44516 14.45401 14.45961 14.46418 14.47743 14.50936 14.51466 14.66529 14.66645 14.67177 14.67682 14.68498 14.68975 14.72285 15.05920 15.06070 15.06272 15.07296 15.07559 15.09206 15.09568 50.00097 50.00512 50.01521 50.02925 50.03448 50.05453 50.08557 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 -0.821718 0.404209 0.414222 0.425845 -0.799618 0.499076 -0.825225 0.299888 0.296274 0.514219 -0.721512 0.280212 -0.746112 0.331274 0.378880 -0.763410 0.295820 0.494106 -0.701348 0.431536 0.313380 -0.00000 -1.3544 -3.5570 -4.7582 6.0932 -50.6939 -41.4515 -47.5929 5.1183 -5.4562 7.9776 -4.1145 5.1280 -1.0135 5.1183 -5.4562 7.9776 -20.2138 -44.4208 -44.2859 -2.8846 26.3352 -13.6010 -5.3051 -7.3923 4.0162 -18.4976 -1272.7203 -422.8953 -287.4687 103.4461 2.9386 -0.2469 21.4970 -48.2623 25.5480 -243.5264 -247.3999 -120.4704 65.2457 -11.9752 -4.9230 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF80 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.378517 RMSD=8.009e-09 Dipole=0.571554,-1.2065775,1.9910585 Quadrupole=1.1048883,-8.5307273,7.425839,-3.062858,1.1809363,-1.7323332 PG=C01 [X(H14O7)] 0 0.0493840616 1.9822313376 -0.8930261625 0 1.0257161918 1.9753375472 -0.9465724702 0 -0.1287055302 1.6758951135 0.0184885774 0 2.6401550192 0.7064602373 -0.3405943925 0 -2.4566451359 -0.7604294122 1.7300774019 0 -2.4138485526 -1.1922181423 0.843855533 0 -2.2387236187 -1.8779085068 -0.7592597911 0 -2.9526402668 -1.5876127724 -1.3401127563 0 -2.3715797865 -1.4800580943 2.3675388955 0 -1.419258764 -1.4684562069 -1.127752147 0 2.8613347518 1.5324049843 -0.820109099 0 3.1728770792 1.2423505969 -1.6862586245 0 0.0864123257 -0.7578590376 -1.6801073554 0 0.734597119 -0.968189258 -0.9819104114 0 -0.0360755569 0.2070453226 -1.5673053865 0 -0.2244669717 0.79391107 1.651323967 0 -0.1184338209 1.2743958024 2.4814205809 0 -1.0416740937 0.2468108646 1.7492996779 0 1.8303009921 -0.6588460881 0.5558681753 0 1.1366255984 -0.1929087944 1.0755810826 0 2.2750565128 -1.2563155183 1.1689457202