Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF108 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:.5036,.9466,-1.7661;.8857,1.0508,-.8676;-.2945,1.4846,-1.7406;2.2957,1.359,.9913;.2623,-.8532,1.9041;-.6265,-.6715,1.5449;-2.1278,-.1659,.5585;-1.6945,.5088,.025;.6101,-1.5627,1.3192;-2.2232,-.909,-.046;1.3539,1.3055,.8026;1.0152,.4998,1.2726;1.1419,-2.7386,.1279;.655,-2.3797,-.6496;.6597,-3.5362,.3665;-.2434,-1.6567,-1.9362;.0092,-.706,-1.8919;.131,-1.973,-2.7639;-.6254,3.3142,.5614;.0906,2.6763,.7134;-1.4267,2.8014,.6934; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071464/Gau-20230.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071464/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF108 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 6 7 7 9 11 11 13 13 14 16 16 19 19 2 3 17 11 11 6 9 12 7 8 10 13 12 20 14 15 16 17 18 20 21 0.9819 0.9628 1.7296 1.7532 0.962 0.9757 0.983 1.6722 1.8662 0.9631 0.9627 1.7563 0.9924 1.8664 0.985 0.9621 1.7278 0.9847 0.9619 0.9709 0.9604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 6 6 8 2 2 2 4 4 12 9 9 14 14 14 17 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 3 17 17 9 12 12 8 10 10 4 12 20 12 20 20 14 15 15 17 18 18 21 103.8289 106.2071 107.3871 103.7522 96.9172 101.5349 96.9302 101.677 103.7379 117.1565 104.0089 83.1309 106.6475 129.1354 112.8258 98.1524 103.6029 104.4835 103.7152 107.4999 104.8518 104.0601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 5 5 5 13 1 11 1 5 5 5 13 1 11 2 6 9 12 14 17 20 2 6 9 12 14 17 20 11 7 13 11 16 16 19 11 7 13 11 16 16 19 7 1 1 8 4 5 3 7 1 1 8 4 5 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.9565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.9285 174.3273 171.8934 176.9312 178.2809 171.9867 184.7151 180.3584 182.8543 181.9339 183.0198 181.6507 177.4303 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 3 3 3 17 17 17 2 2 3 3 9 9 12 12 6 6 6 9 9 9 6 6 12 12 2 4 12 9 9 15 15 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 13 13 13 13 11 11 11 11 11 11 16 16 16 16 7 7 7 7 11 11 11 11 11 11 13 13 13 13 19 19 19 16 16 16 16 4 12 20 4 12 20 14 18 14 18 8 10 8 10 2 4 20 2 4 20 14 15 14 15 21 21 21 17 18 17 18 -144.3138 97.2355 -14.1991 104.3758 -14.075 -125.5096 -18.0546 -130.243 -128.5816 119.2301 -90.3793 14.2836 11.4238 116.0866 -53.9594 -178.2994 32.143 50.9268 -73.4132 137.0291 32.2397 -74.3874 -66.7226 -173.3497 81.8216 -160.1614 -19.5325 50.3199 161.1322 156.0348 -93.1529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 382.5995533968 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= 2.97D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00164 0.00241 0.00280 0.00370 0.00400 0.00552 0.00778 0.00895 0.01268 0.01443 0.01746 0.01858 0.02218 0.02737 0.03267 0.03755 0.04306 0.04437 0.04564 0.05184 0.05395 0.05672 0.05917 0.06094 0.06249 0.06516 0.06827 0.06988 0.07481 0.07855 0.07935 0.08263 0.09360 0.10273 0.10706 0.12448 0.13316 0.16461 0.16585 0.19403 0.45956 0.47120 0.48803 0.49227 0.49806 0.51182 0.52353 0.53765 0.54700 0.54887 0.54969 0.55153 0.59158 0.59531 0.63226 0.95755 -6.81651501e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 1.85642 1.82434 3.30955 3.36859 1.82294 1.85397 1.85263 3.30510 3.51786 1.85088 1.84771 3.47466 1.86931 3.43864 1.85564 1.82378 3.40712 1.86632 1.82363 1.85161 1.82397 1.82864 1.78983 1.88904 1.80460 1.66127 1.80736 1.68881 1.61324 1.82517 2.14904 1.91790 1.47437 1.86704 2.21796 1.78908 1.63655 1.91962 1.83509 1.83669 2.10030 1.85317 1.83363 3.02512 2.91411 2.98909 2.93734 2.95212 2.98946 3.02592 3.13085 3.11182 3.26065 3.18916 3.21238 3.13443 2.91825 -1.80645 2.24935 0.48668 2.53072 0.30333 -1.45934 -0.96701 3.05158 -2.87700 1.14158 -2.23202 -0.40767 -0.42464 1.39971 -1.12914 2.73705 0.37040 0.68673 -1.73027 2.18626 0.48610 -1.36848 -1.20153 -3.05610 -2.94904 -0.71813 1.43297 1.32924 -2.85466 -3.03233 -0.93305 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00006 -0.00000 0.00004 0.00054 -0.00000 0.00001 0.00001 -0.00009 -0.00017 -0.00000 -0.00000 -0.00029 0.00000 -0.00033 -0.00001 -0.00000 0.00008 -0.00000 0.00000 0.00003 -0.00002 -0.00004 0.00002 0.00019 -0.00000 0.00003 0.00022 0.00033 -0.00003 0.00002 0.00090 0.00018 0.00007 -0.00000 -0.00112 -0.00009 0.00009 -0.00002 -0.00000 0.00009 -0.00011 -0.00005 0.00007 -0.00031 -0.00011 -0.00012 0.00008 -0.00002 0.00002 -0.00011 0.00012 0.00019 0.00003 0.00022 0.00001 -0.00005 0.00029 0.00106 -0.00007 0.00004 0.00094 -0.00019 -0.00008 0.00026 0.00035 0.00024 0.00034 -0.00010 -0.00008 0.00010 0.00012 -0.00005 -0.00139 0.00004 -0.00003 -0.00136 0.00006 0.00013 0.00011 0.00009 0.00007 0.00030 0.00103 0.00012 0.00001 -0.00004 0.00001 -0.00004 0.00002 0.00000 0.00042 -0.00007 0.00000 -0.00000 0.00002 -0.00010 0.00007 -0.00001 -0.00000 -0.00036 0.00000 -0.00010 -0.00001 0.00000 0.00012 -0.00004 0.00000 0.00001 0.00001 -0.00006 -0.00016 -0.00021 -0.00002 0.00003 -0.00003 0.00010 0.00022 0.00002 -0.00013 -0.00001 -0.00002 0.00002 -0.00000 0.00019 0.00012 -0.00005 0.00001 0.00011 0.00005 0.00003 -0.00001 0.00012 -0.00017 -0.00006 -0.00010 -0.00003 -0.00023 -0.00030 0.00041 0.00000 -0.00001 -0.00009 -0.00014 -0.00015 -0.00002 -0.00039 -0.00041 -0.00056 -0.00009 -0.00010 -0.00026 0.00051 0.00029 0.00076 0.00054 -0.00008 -0.00004 -0.00012 -0.00008 0.00001 0.00013 0.00002 -0.00001 0.00011 -0.00001 -0.00006 -0.00011 -0.00008 -0.00013 0.00036 0.00007 0.00041 0.00005 0.00018 0.00006 0.00019 -0.00004 0.00000 0.00046 0.00047 -0.00000 0.00000 0.00004 -0.00019 -0.00010 -0.00002 -0.00000 -0.00064 0.00000 -0.00043 -0.00001 0.00000 0.00019 -0.00004 0.00000 0.00004 -0.00001 -0.00009 -0.00014 -0.00003 -0.00002 0.00006 0.00019 0.00043 0.00018 0.00004 0.00077 0.00017 0.00005 0.00001 -0.00112 0.00010 0.00021 -0.00007 0.00001 0.00019 -0.00006 -0.00003 0.00006 -0.00019 -0.00028 -0.00018 -0.00001 -0.00005 -0.00021 -0.00042 0.00053 0.00019 0.00002 0.00013 -0.00013 -0.00020 0.00027 0.00067 -0.00047 -0.00052 0.00085 -0.00029 -0.00034 0.00077 0.00064 0.00100 0.00087 -0.00018 -0.00013 -0.00002 0.00004 -0.00004 -0.00126 0.00005 -0.00004 -0.00125 0.00005 0.00008 0.00001 0.00001 -0.00006 0.00066 0.00110 0.00053 0.00006 0.00014 0.00007 0.00015 1.85637 1.82435 3.31002 3.36906 1.82294 1.85397 1.85267 3.30491 3.51776 1.85086 1.84770 3.47401 1.86931 3.43821 1.85563 1.82378 3.40732 1.86628 1.82364 1.85165 1.82396 1.82854 1.78969 1.88901 1.80458 1.66133 1.80755 1.68924 1.61342 1.82521 2.14981 1.91807 1.47442 1.86704 2.21684 1.78918 1.63676 1.91955 1.83510 1.83688 2.10024 1.85314 1.83369 3.02492 2.91384 2.98891 2.93733 2.95206 2.98925 3.02550 3.13139 3.11201 3.26067 3.18928 3.21225 3.13423 2.91852 -1.80578 2.24888 0.48616 2.53157 0.30304 -1.45968 -0.96623 3.05222 -2.87600 1.14245 -2.23220 -0.40779 -0.42466 1.39975 -1.12918 2.73580 0.37045 0.68669 -1.73152 2.18631 0.48617 -1.36847 -1.20151 -3.05616 -2.94838 -0.71703 1.43350 1.32930 -2.85452 -3.03226 -0.93290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000007 0.001368 0.000434 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.408568e-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 1 1 1 2 4 5 5 5 6 7 7 9 11 11 13 13 14 16 16 19 19 2 3 17 11 11 6 9 12 7 8 10 13 12 20 14 15 16 17 18 20 21 0.9824 0.9654 1.7513 1.7826 0.9647 0.9811 0.9804 1.749 1.8616 0.9794 0.9778 1.8387 0.9892 1.8196 0.982 0.9651 1.803 0.9876 0.965 0.9798 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 6 6 8 2 2 2 4 4 12 9 9 14 14 14 17 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 3 17 17 9 12 12 8 10 10 4 12 20 12 20 20 14 15 15 17 18 18 21 104.7732 102.5498 108.2339 103.3961 95.1837 103.5541 96.7617 92.4319 104.5745 123.131 109.8878 84.4751 106.9733 127.0797 102.5068 93.7673 109.9862 105.1431 105.2344 120.3381 106.1786 105.0592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 5 5 5 13 1 11 1 5 5 5 13 1 2 6 9 12 14 17 20 2 6 9 12 14 17 11 7 13 11 16 16 19 11 7 13 11 16 16 7 1 1 8 4 5 3 7 1 1 8 4 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.3263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.9663 171.262 168.2973 169.1438 171.2832 173.3723 179.3847 178.294 186.8216 182.7253 184.0559 179.5899 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 3 3 3 17 17 17 2 2 3 3 9 9 12 12 6 6 6 9 9 9 6 6 12 12 2 4 12 9 9 15 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 13 13 13 11 11 11 11 11 11 16 16 16 16 7 7 7 7 11 11 11 11 11 11 13 13 13 13 19 19 19 16 16 16 4 12 20 4 12 20 14 18 14 18 8 10 8 10 2 4 20 2 4 20 14 15 14 15 21 21 21 17 18 17 -103.5018 128.8784 27.885 144.9994 17.3797 -83.6138 -55.4054 174.8425 -164.8402 65.4077 -127.8853 -23.3575 -24.3303 80.1974 -64.6947 156.8215 21.2223 39.3466 -99.1372 125.2635 27.8512 -78.408 -68.8424 -175.1016 -168.9675 -41.1458 82.1031 76.1599 -163.5598 -173.74 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0179690858 PCM SMD-Coulomb. 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1.4382446 0.8396535 0.7672331 -19.13659 -19.12517 -19.12402 -19.12269 -19.12118 -19.11697 -19.11345 -1.03006 -1.02430 -1.01774 -1.01420 -1.00601 -1.00009 -0.99353 -0.54111 -0.53819 -0.53386 -0.52998 -0.52843 -0.52513 -0.52286 -0.43553 -0.42567 -0.41126 -0.40428 -0.39875 -0.38704 -0.37507 -0.33122 -0.32794 -0.32490 -0.32375 -0.31944 -0.31708 -0.31610 -0.00083 0.03958 0.05118 0.05836 0.08103 0.08745 0.10533 0.11192 0.12279 0.13130 0.14067 0.14621 0.15014 0.15684 0.16068 0.17541 0.18091 0.18570 0.19219 0.19282 0.20181 0.20924 0.21711 0.23123 0.23633 0.24378 0.24705 0.25517 0.26697 0.27203 0.28574 0.29077 0.29700 0.30283 0.31182 0.32999 0.37272 0.38346 0.38923 0.43750 0.44965 0.45976 0.51061 0.52098 0.52700 0.53068 0.54473 0.55841 0.56460 0.58253 0.59029 0.60550 0.62263 0.64241 0.66221 0.66616 0.90356 0.92256 0.95029 0.96469 0.97370 0.98527 0.98916 0.99978 1.00711 1.02601 1.03973 1.04247 1.04983 1.06196 1.06708 1.08170 1.09254 1.09953 1.11598 1.12108 1.13003 1.19898 1.22339 1.25375 1.27429 1.28493 1.29099 1.30026 1.32448 1.33820 1.34519 1.35256 1.36189 1.38440 1.39649 1.40881 1.41917 1.44782 1.48664 1.50301 1.50651 1.52703 1.55996 1.59279 1.61208 1.62629 1.63663 1.64987 1.66458 1.71512 1.72386 1.74732 1.76230 1.77720 1.80254 1.83769 2.01471 2.02319 2.04302 2.04549 2.06883 2.08294 2.15115 2.26018 2.28407 2.33241 2.34423 2.39152 2.40143 2.46479 2.47915 2.58544 2.59469 2.61490 2.64074 2.66005 2.66828 2.69837 2.72558 2.74363 2.75823 2.80109 2.82567 2.85179 3.06486 3.07433 3.09543 3.09760 3.10269 3.10826 3.11784 3.12891 3.13178 3.15421 3.15509 3.16640 3.17353 3.19509 3.30082 3.30771 3.32433 3.33698 3.34368 3.35877 3.37015 3.66443 3.67147 3.70659 3.72095 3.73276 3.74777 3.77812 3.89491 3.89783 3.91327 3.91917 3.92780 3.94244 3.95381 4.96098 4.99028 5.00246 5.00584 5.02538 5.04467 5.04917 5.33482 5.36072 5.40084 5.42386 5.42644 5.46715 5.48013 5.60974 5.64758 5.66936 5.67928 5.68571 5.71203 5.74563 49.87593 49.88204 49.88976 49.89847 49.92366 49.94066 49.96831 1-A. -4.3029 2.9131 1.2594 5.3467 -58.2013 -53.5894 -46.8013 -3.9517 -3.5028 5.4909 -5.3373 -0.7254 6.0627 -3.9517 -3.5028 5.4909 -117.6325 30.9923 -21.8410 -12.5364 1.8718 22.0543 11.1395 -4.9290 0.5809 16.3716 -1328.9838 -555.0539 -370.4406 -17.8628 -28.0461 -45.4051 20.6262 -47.2600 42.9311 -224.7572 -238.7982 -156.3928 -21.1700 12.3497 -11.2065 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:1.0471,.8361,-1.9555;1.212,1.0626,-1.0139;.5074,1.5621,-2.2925;2.1248,1.7333,1.1552;.3327,-.8556,1.941;-.5559,-.68,1.564;-2.0205,-.2543,.4968;-1.8284,.7026,.4138;.6721,-1.5916,1.3894;-1.6128,-.6567,-.2956;1.3331,1.3742,.7371;1.0837,.5607,1.2416;1.1173,-2.8219,.0975;.534,-2.4171,-.5808;.7136,-3.6746,.3008;-.5158,-1.3783,-1.615;.035,-.5879,-1.8327;-.8534,-1.7105,-2.4558;-1.1982,2.4434,.3168;-.2687,2.2101,.5207;-1.5071,2.938,1.086; 0.000000 0.982374 0.000000 0.965400 1.542958 0.000000 3.412099 2.447010 3.812038 0.000000 4.307487 3.630974 4.878354 3.245172 0.000000 4.153918 3.578799 4.585929 3.629995 0.981077 0.000000 4.075881 3.803330 4.179710 4.644029 2.825772 1.861571 0.000000 3.728286 3.378179 3.676849 4.152095 3.070984 2.203206 0.979445 0.000000 4.150005 3.621107 4.850736 3.635969 0.980372 1.539257 3.136097 3.530959 0.000000 3.472597 3.384015 3.661470 4.667576 2.971027 2.139144 0.977764 1.548324 2.988965 0.000000 2.760625 1.782581 3.145685 0.964659 2.724323 2.910595 3.735762 3.248185 3.107803 3.724116 0.000000 3.209144 2.314258 3.718216 1.570417 1.748983 2.081229 3.294714 3.030878 2.196309 3.334131 0.989196 0.000000 4.195237 4.041465 5.030232 4.783644 2.807200 3.088350 4.074047 4.604258 1.838709 3.506570 4.249994 3.570990 0.000000 3.568753 3.571512 4.331806 4.771807 2.972953 2.967449 3.516305 4.037642 2.140646 2.790883 4.092577 3.534244 0.981963 0.000000 5.054485 4.941435 5.847263 5.653864 3.283554 3.489195 4.383135 5.062982 2.350601 3.856839 5.105266 4.354243 0.965100 1.546223 0.000000 2.731635 3.050315 3.186169 4.932367 3.693024 3.255098 2.826179 3.188875 3.237764 1.861461 4.065272 3.805055 2.771950 1.802973 3.233392 0.000000 1.751341 2.186306 2.248833 4.322303 3.794839 3.448959 3.124567 3.191304 3.434387 2.254496 3.484004 3.445350 3.144414 2.271978 3.813074 0.987614 0.000000 3.216735 3.746347 3.548016 5.811055 4.633528 4.160477 3.492903 3.873998 4.138460 2.520637 4.948759 4.752029 3.411488 2.437140 3.729894 0.965026 1.561336 0.000000 3.576116 3.080021 3.239570 3.499897 3.983080 3.423992 2.825924 1.853919 4.574894 3.187087 2.779791 3.099530 5.756111 5.237429 6.409714 4.336221 3.915383 5.006099 0.000000 3.122642 2.421595 2.989421 2.521582 3.431804 3.086048 3.023670 2.171864 4.011567 3.269812 1.819649 2.251494 5.236492 4.823759 5.970119 4.183157 3.668744 4.957074 0.979832 0.000000 4.493641 3.914088 4.167234 3.827103 4.302041 3.771407 3.286538 2.356332 5.035722 3.852512 3.260981 3.519716 6.406330 5.968376 7.019542 5.187319 4.830004 5.880465 0.965203 1.543737 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:.508,2.1941,-.7911;.7841,1.3309,-1.17;1.2924,2.5256,-.3363;1.4589,-.5487,-2.5841;-.6348,-1.9514,-.5396;-.3213,-1.7105,.3583;.2866,-.8602,1.8987;1.1738,-.6238,1.5575;-1.4721,-1.4495,-.6301;-.2615,-.0686,1.7282;1.2276,-.3198,-1.676;.5312,-.9594,-1.3854;-2.8818,-.2696,-.5933;-2.434,.3467,.0262;-3.6138,-.6459,-.0893;-1.3078,1.3135,1.0499;-.6673,1.7206,.4179;-1.6431,2.0355,1.5954;2.7368,-.1993,.6554;2.3427,-.2716,-.2388;3.3529,-.9396,.7184; 1.3619080 0.9530648 0.8892789 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.99D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -1.69288685e+00 1.14610993e+00 4.95503281e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.000538897 -0.001351718 -0.001664652 0.001108160 0.000815216 0.002145442 -0.002444012 0.001924721 -0.000904449 0.002723314 0.000534360 0.000706091 0.000358038 -0.000334688 0.002936109 -0.002485541 0.000652179 -0.000485050 -0.000630067 0.000359010 0.003550750 0.001670836 0.003925263 -0.001867380 0.000814185 -0.001079344 -0.000418116 -0.000661789 -0.003370088 -0.002345984 -0.001421338 0.002055103 -0.001050797 0.000493125 -0.000312151 0.000723081 0.002305862 0.000443487 0.001115453 -0.000954161 0.000661251 -0.001740574 -0.000737356 -0.003372695 0.000943791 -0.001899873 -0.001356975 0.001766580 0.000451869 0.002267396 -0.000049697 0.000762188 -0.001421966 -0.003126923 -0.000024081 0.004667972 -0.000774011 0.004282824 -0.003570736 0.000130091 -0.004251081 -0.002135598 0.000410243 0.004667972 0.001929956 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361278306026 -535.361279210909 -0.000000904883 -535.361279213521 -0.000000002612 -535.361279220514 -0.000000006992 -535.361279220796 -0.000000000282 -535.361279220807 -0.000000000011 -535.361279221 6 5.335113370903e+02 -2.049069289980e+03 5.886149643042e+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) PT8664.200S Mon Apr 24 17:58:14 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 -0.688469 0.406550 0.295313 0.337377 -0.818682 0.379571 -0.576687 0.295992 0.435424 0.307549 -0.812626 0.450098 -0.762986 0.441027 0.319650 -0.775135 0.432727 0.329944 -0.707582 0.401341 0.309605 0.00000 -19.13007 -19.12905 -19.12567 -19.12426 -19.12303 -19.11386 -19.11190 -1.02834 -1.01997 -1.01405 -1.01115 -1.00363 -1.00095 -0.98982 -0.54619 -0.54222 -0.53105 -0.52972 -0.52815 -0.52141 -0.51853 -0.43022 -0.42703 -0.41039 -0.40194 -0.39351 -0.39010 -0.37274 -0.33101 -0.32884 -0.32433 -0.32301 -0.32020 -0.31889 -0.31138 0.00740 0.04275 0.05455 0.06078 0.08137 0.09002 0.10617 0.11379 0.11899 0.13356 0.14852 0.14989 0.15449 0.15875 0.16147 0.17023 0.17759 0.18682 0.19841 0.21010 0.21463 0.21746 0.22576 0.23769 0.23852 0.25551 0.25937 0.26777 0.26893 0.27220 0.27906 0.28254 0.28534 0.28923 0.30146 0.33994 0.37229 0.37770 0.42708 0.45516 0.46256 0.48265 0.51011 0.51920 0.52939 0.54268 0.54609 0.54821 0.57273 0.59149 0.59454 0.61919 0.62422 0.63344 0.63993 0.68849 0.89984 0.93467 0.94859 0.96608 0.98422 0.99745 1.00760 1.01503 1.03016 1.03686 1.05503 1.05933 1.06390 1.07285 1.07616 1.08447 1.09032 1.09500 1.10446 1.11224 1.13891 1.22137 1.22926 1.26306 1.26921 1.27755 1.28149 1.30852 1.31427 1.33728 1.35783 1.36311 1.36971 1.37533 1.41646 1.42447 1.44931 1.45386 1.47523 1.51152 1.53520 1.55489 1.57850 1.59111 1.59860 1.61066 1.63483 1.65173 1.68448 1.71486 1.72175 1.72838 1.76432 1.78382 1.81003 1.84959 2.01956 2.03030 2.03579 2.05190 2.05458 2.21383 2.25256 2.26056 2.30640 2.32377 2.34978 2.36832 2.39987 2.45236 2.53915 2.56054 2.57300 2.59304 2.61596 2.66971 2.69044 2.70337 2.72479 2.74016 2.76018 2.77888 2.81009 2.83933 3.06550 3.07739 3.08194 3.09252 3.10584 3.10791 3.12664 3.13543 3.14614 3.15283 3.16693 3.17323 3.18406 3.21235 3.29135 3.31260 3.32172 3.32506 3.33575 3.35667 3.36289 3.67970 3.69077 3.70439 3.71679 3.73842 3.74413 3.78370 3.89712 3.89831 3.91179 3.92406 3.93136 3.94185 3.95248 4.99715 5.00422 5.01251 5.01818 5.03651 5.04006 5.05740 5.34013 5.36990 5.40351 5.40910 5.46837 5.47692 5.48604 5.63058 5.64855 5.66399 5.67033 5.68577 5.72764 5.75455 49.87193 49.87773 49.89445 49.91260 49.92714 49.93222 49.97194 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 -0.699073 0.400150 0.305812 0.350391 -0.735718 0.345352 -0.756551 0.392198 0.388182 0.377322 -0.761449 0.399688 -0.738894 0.407441 0.321000 -0.756567 0.422592 0.344445 -0.727992 0.398636 0.323035 -0.00000 5.90286744e-01 1.01242686e+00 -1.93477006e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5004 2.5733 -0.4918 3.0191 -34.6235 -50.9427 -50.2531 -5.4190 -13.0655 9.0964 10.6496 -5.6696 -4.9799 -5.4190 -13.0655 9.0964 -7.9794 33.5887 -35.9602 9.5042 -21.0871 15.8493 9.8689 6.6305 20.1641 -6.4676 -669.7874 -552.9611 -406.8672 -31.0063 -72.8554 -19.2780 43.3729 -64.4435 62.6805 -172.8300 -207.4981 -165.0463 -1.9255 -19.1639 -25.5943 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3612792 6.286E-9 1.329E-5 -8.9312218,9.423622,-0.4924002,4.9193089,5.687208,7.9031838 C01 [X(H14O7)] 0.2397701 0.7403647 -0.8973574 0.000023064 0.000020228 -0.000018167 -0.000007120 -0.000003895 0.000029086 -0.000006412 0.000009391 0.000010403 -0.000003049 0.000001951 0.000013512 -0.000005732 0.000012564 0.000003895 0.000000244 -0.000009871 0.000007475 0.000016060 0.000016417 -0.000009100 -0.000003009 -0.000014781 0.000012003 0.000005711 -0.000021723 -0.000023404 -0.000009789 0.000006636 -0.000008765 0.000008253 -0.000013419 -0.000014087 0.000005153 -0.000022221 -0.000001528 -0.000009245 0.000007992 -0.000007868 -0.000000018 -0.000002377 -0.000004318 -0.000005863 -0.000002727 -0.000010791 0.000004982 0.000028164 -0.000017654 -0.000025080 -0.000018378 0.000004759 -0.000007792 0.000007001 -0.000001458 0.000000692 -0.000013751 -0.000018703 0.000011141 0.000007989 0.000025482 0.000007811 0.000004811 0.000029228 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:1.0471,.8361,-1.9555;1.212,1.0626,-1.0139;.5074,1.5621,-2.2925;2.1248,1.7333,1.1552;.3327,-.8556,1.941;-.5559,-.68,1.564;-2.0205,-.2543,.4968;-1.8284,.7026,.4138;.6721,-1.5916,1.3894;-1.6128,-.6567,-.2956;1.3331,1.3742,.7371;1.0837,.5607,1.2416;1.1173,-2.8219,.0975;.534,-2.4171,-.5808;.7136,-3.6746,.3008;-.5158,-1.3783,-1.615;.035,-.5879,-1.8327;-.8534,-1.7105,-2.4558;-1.1982,2.4434,.3168;-.2687,2.2101,.5207;-1.5071,2.938,1.086; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF108 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:1.0471,.8361,-1.9555;1.212,1.0626,-1.0139;.5074,1.5621,-2.2925;2.1248,1.7333,1.1552;.3327,-.8556,1.941;-.5559,-.68,1.564;-2.0205,-.2543,.4968;-1.8284,.7026,.4138;.6721,-1.5916,1.3894;-1.6128,-.6567,-.2956;1.3331,1.3742,.7371;1.0837,.5607,1.2416;1.1173,-2.8219,.0975;.534,-2.4171,-.5808;.7136,-3.6746,.3008;-.5158,-1.3783,-1.615;.035,-.5879,-1.8327;-.8534,-1.7105,-2.4558;-1.1982,2.4434,.3168;-.2687,2.2101,.5207;-1.5071,2.938,1.086; Optimization 7H2O-solo/ CONF108 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/CONF108/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 4 5 5 5 6 7 7 9 11 11 13 13 14 16 16 19 19 2 3 17 11 11 6 9 12 7 8 10 13 12 20 14 15 16 17 18 20 21 0.9824 0.9654 1.7513 1.7826 0.9647 0.9811 0.9804 1.749 1.8616 0.9794 0.9778 1.8387 0.9892 1.8196 0.982 0.9651 1.803 0.9876 0.965 0.9798 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 6 6 8 2 2 2 4 4 12 9 9 14 14 14 17 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 3 17 17 9 12 12 8 10 10 4 12 20 12 20 20 14 15 15 17 18 18 21 104.7732 102.5498 108.2339 103.3961 95.1837 103.5541 96.7617 92.4319 104.5745 123.131 109.8878 84.4751 106.9733 127.0797 102.5068 93.7673 109.9862 105.1431 105.2344 120.3381 106.1786 105.0592 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 5 5 5 13 1 11 1 5 5 5 13 1 11 2 6 9 12 14 17 20 2 6 9 12 14 17 20 11 7 13 11 16 16 19 11 7 13 11 16 16 19 7 1 1 8 4 5 3 7 1 1 8 4 5 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.3263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.9663 171.262 168.2973 169.1438 171.2832 173.3723 179.3847 178.294 186.8216 182.7253 184.0559 179.5899 167.2032 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 3 3 3 17 17 17 2 2 3 3 9 9 12 12 6 6 6 9 9 9 6 6 12 12 2 4 12 9 9 15 15 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 13 13 13 13 11 11 11 11 11 11 16 16 16 16 7 7 7 7 11 11 11 11 11 11 13 13 13 13 19 19 19 16 16 16 16 4 12 20 4 12 20 14 18 14 18 8 10 8 10 2 4 20 2 4 20 14 15 14 15 21 21 21 17 18 17 18 -103.5018 128.8784 27.885 144.9994 17.3797 -83.6138 -55.4054 174.8425 -164.8402 65.4077 -127.8853 -23.3575 -24.3303 80.1974 -64.6947 156.8215 21.2223 39.3466 -99.1372 125.2635 27.8512 -78.408 -68.8424 -175.1016 -168.9675 -41.1458 82.1031 76.1599 -163.5598 -173.74 -53.4597 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00103 0.00104 0.00173 0.00206 0.00258 0.00313 0.00420 0.00516 0.00599 0.00634 0.00821 0.00839 0.00902 0.00978 0.01080 0.01189 0.01226 0.01242 0.01386 0.01441 0.01520 0.01564 0.01627 0.01775 0.01842 0.01912 0.02018 0.02116 0.02245 0.03739 0.04555 0.05095 0.05912 0.06277 0.06465 0.07091 0.08279 0.09597 0.11821 0.13621 0.38343 0.41873 0.43360 0.44441 0.45135 0.45581 0.46290 0.47258 0.47867 0.52621 0.52671 0.52716 0.52789 0.52861 0.55845 0.80515 Angle between quadratic step and forces= 71.05 degrees. 1 2 3 0.00162328 0.00000387 0.00000000 0.00000319 0.00000143 0.00000143 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 1.85642 1.82434 3.30955 3.36859 1.82294 1.85397 1.85263 3.30510 3.51786 1.85088 1.84771 3.47466 1.86931 3.43864 1.85564 1.82378 3.40712 1.86632 1.82363 1.85161 1.82397 1.82864 1.78983 1.88904 1.80460 1.66127 1.80736 1.68881 1.61324 1.82517 2.14904 1.91790 1.47437 1.86704 2.21796 1.78908 1.63655 1.91962 1.83509 1.83669 2.10030 1.85317 1.83363 3.02512 2.91411 2.98909 2.93734 2.95212 2.98946 3.02592 3.13085 3.11182 3.26065 3.18916 3.21238 3.13443 2.91825 -1.80645 2.24935 0.48668 2.53072 0.30333 -1.45934 -0.96701 3.05158 -2.87700 1.14158 -2.23202 -0.40767 -0.42464 1.39971 -1.12914 2.73705 0.37040 0.68673 -1.73027 2.18626 0.48610 -1.36848 -1.20153 -3.05610 -2.94904 -0.71813 1.43297 1.32924 -2.85466 -3.03233 -0.93305 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -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 0.00002 0.00162 -0.00029 -0.00000 -0.00002 0.00011 -0.00058 0.00043 -0.00004 -0.00002 -0.00147 0.00005 -0.00020 -0.00003 0.00000 0.00056 -0.00015 -0.00001 0.00007 0.00003 -0.00021 -0.00103 -0.00167 -0.00008 0.00025 -0.00098 -0.00030 0.00082 0.00006 0.00292 0.00127 -0.00073 0.00007 -0.00334 -0.00043 0.00062 -0.00023 0.00003 0.00069 0.00003 0.00009 -0.00007 0.00038 -0.00063 -0.00023 0.00006 0.00010 -0.00055 -0.00070 0.00102 -0.00025 -0.00040 -0.00004 -0.00005 -0.00063 0.00018 -0.00034 -0.00502 -0.00418 0.00189 -0.00279 -0.00195 0.00309 0.00228 0.00446 0.00364 0.00006 0.00017 -0.00097 -0.00085 0.00163 -0.00364 0.00087 0.00153 -0.00373 0.00078 -0.00012 -0.00039 -0.00021 -0.00049 0.00023 0.00180 -0.00097 0.00025 0.00103 0.00026 0.00104 0.00000 0.00002 0.00162 -0.00029 -0.00000 -0.00002 0.00011 -0.00058 0.00043 -0.00004 -0.00002 -0.00147 0.00005 -0.00020 -0.00003 0.00000 0.00056 -0.00015 -0.00001 0.00007 0.00003 -0.00022 -0.00103 -0.00167 -0.00008 0.00025 -0.00098 -0.00030 0.00082 0.00006 0.00292 0.00127 -0.00073 0.00006 -0.00334 -0.00043 0.00062 -0.00023 0.00003 0.00069 0.00003 0.00009 -0.00007 0.00038 -0.00063 -0.00023 0.00006 0.00010 -0.00055 -0.00070 0.00102 -0.00025 -0.00040 -0.00004 -0.00005 -0.00063 0.00018 -0.00034 -0.00502 -0.00418 0.00190 -0.00279 -0.00195 0.00309 0.00228 0.00446 0.00364 0.00006 0.00017 -0.00097 -0.00085 0.00163 -0.00364 0.00087 0.00153 -0.00373 0.00078 -0.00012 -0.00039 -0.00021 -0.00049 0.00023 0.00180 -0.00097 0.00025 0.00103 0.00026 0.00104 1.85642 1.82436 3.31118 3.36830 1.82294 1.85394 1.85274 3.30452 3.51828 1.85084 1.84769 3.47319 1.86936 3.43843 1.85561 1.82378 3.40768 1.86617 1.82363 1.85168 1.82400 1.82842 1.78881 1.88736 1.80452 1.66152 1.80637 1.68851 1.61406 1.82523 2.15196 1.91917 1.47364 1.86710 2.21462 1.78865 1.63716 1.91939 1.83512 1.83738 2.10033 1.85325 1.83356 3.02549 2.91348 2.98885 2.93741 2.95222 2.98891 3.02522 3.13187 3.11157 3.26025 3.18912 3.21233 3.13380 2.91843 -1.80678 2.24433 0.48250 2.53261 0.30054 -1.46129 -0.96391 3.05386 -2.87255 1.14522 -2.23196 -0.40749 -0.42561 1.39886 -1.12751 2.73341 0.37127 0.68826 -1.73400 2.18704 0.48598 -1.36887 -1.20174 -3.05659 -2.94881 -0.71633 1.43200 1.32949 -2.85363 -3.03207 -0.93200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000007 0.008384 0.001623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.457001e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 391.5917123550 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) -0.0184739865 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982374 0.000000 0.965400 1.542958 0.000000 3.412099 2.447010 3.812038 0.000000 4.307487 3.630974 4.878354 3.245172 0.000000 4.153918 3.578799 4.585929 3.629995 0.981077 0.000000 4.075881 3.803330 4.179710 4.644029 2.825772 1.861571 0.000000 3.728286 3.378179 3.676849 4.152095 3.070984 2.203206 0.979445 0.000000 4.150005 3.621107 4.850736 3.635969 0.980372 1.539257 3.136097 3.530959 0.000000 3.472597 3.384015 3.661470 4.667576 2.971027 2.139144 0.977764 1.548324 2.988965 0.000000 2.760625 1.782581 3.145685 0.964659 2.724323 2.910595 3.735762 3.248185 3.107803 3.724116 0.000000 3.209144 2.314258 3.718216 1.570417 1.748983 2.081229 3.294714 3.030878 2.196309 3.334131 0.989196 0.000000 4.195237 4.041465 5.030232 4.783644 2.807200 3.088350 4.074047 4.604258 1.838709 3.506570 4.249994 3.570990 0.000000 3.568753 3.571512 4.331806 4.771807 2.972953 2.967449 3.516305 4.037642 2.140646 2.790883 4.092577 3.534244 0.981963 0.000000 5.054485 4.941435 5.847263 5.653864 3.283554 3.489195 4.383135 5.062982 2.350601 3.856839 5.105266 4.354243 0.965100 1.546223 0.000000 2.731635 3.050315 3.186169 4.932367 3.693024 3.255098 2.826179 3.188875 3.237764 1.861461 4.065272 3.805055 2.771950 1.802973 3.233392 0.000000 1.751341 2.186306 2.248833 4.322303 3.794839 3.448959 3.124567 3.191304 3.434387 2.254496 3.484004 3.445350 3.144414 2.271978 3.813074 0.987614 0.000000 3.216735 3.746347 3.548016 5.811055 4.633528 4.160477 3.492903 3.873998 4.138460 2.520637 4.948759 4.752029 3.411488 2.437140 3.729894 0.965026 1.561336 0.000000 3.576116 3.080021 3.239570 3.499897 3.983080 3.423992 2.825924 1.853919 4.574894 3.187087 2.779791 3.099530 5.756111 5.237429 6.409714 4.336221 3.915383 5.006099 0.000000 3.122642 2.421595 2.989421 2.521582 3.431804 3.086048 3.023670 2.171864 4.011567 3.269812 1.819649 2.251494 5.236492 4.823759 5.970119 4.183157 3.668744 4.957074 0.979832 0.000000 4.493641 3.914088 4.167234 3.827103 4.302041 3.771407 3.286538 2.356332 5.035722 3.852512 3.260981 3.519716 6.406330 5.968376 7.019542 5.187319 4.830004 5.880465 0.965203 1.543737 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:.508,2.1941,-.7911;.7841,1.3309,-1.17;1.2924,2.5256,-.3363;1.4589,-.5487,-2.5841;-.6348,-1.9514,-.5396;-.3213,-1.7105,.3583;.2866,-.8602,1.8987;1.1738,-.6238,1.5575;-1.4721,-1.4495,-.6301;-.2615,-.0686,1.7282;1.2276,-.3198,-1.676;.5312,-.9594,-1.3854;-2.8818,-.2696,-.5933;-2.434,.3467,.0262;-3.6138,-.6459,-.0893;-1.3078,1.3135,1.0499;-.6673,1.7206,.4179;-1.6431,2.0355,1.5954;2.7368,-.1993,.6554;2.3427,-.2716,-.2388;3.3529,-.9396,.7184; 1.3619080 0.9530648 0.8892789 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= 2.99D-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 -535.361279220813 -535.361279221 1 5.335113400664e+02 -2.049069314095e+03 5.886149854428e+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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.04D+01 1.18D+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= 1.19D+00 1.48D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.04D-02 1.11D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 2.75D-05 5.46D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.01D-08 2.05D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.60D-11 6.18D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.86D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.126 0.561 74.287 -0.375 1.103 74.783 73.427 0.324 68.967 -0.447 1.671 69.748 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1842.300S Mon Apr 24 18:02:06 2023 -19.13007 -19.12905 -19.12567 -19.12426 -19.12303 -19.11386 -19.11190 -1.02834 -1.01997 -1.01405 -1.01115 -1.00363 -1.00095 -0.98982 -0.54619 -0.54222 -0.53105 -0.52972 -0.52815 -0.52141 -0.51853 -0.43022 -0.42703 -0.41039 -0.40194 -0.39351 -0.39010 -0.37274 -0.33101 -0.32884 -0.32433 -0.32301 -0.32020 -0.31889 -0.31138 0.00740 0.04275 0.05455 0.06078 0.08137 0.09002 0.10617 0.11379 0.11899 0.13356 0.14852 0.14989 0.15449 0.15875 0.16147 0.17023 0.17759 0.18682 0.19841 0.21010 0.21463 0.21746 0.22576 0.23769 0.23852 0.25551 0.25937 0.26777 0.26893 0.27220 0.27906 0.28254 0.28534 0.28923 0.30146 0.33994 0.37229 0.37770 0.42708 0.45516 0.46256 0.48265 0.51011 0.51920 0.52939 0.54268 0.54609 0.54821 0.57273 0.59149 0.59454 0.61919 0.62422 0.63344 0.63993 0.68849 0.89984 0.93467 0.94859 0.96608 0.98422 0.99745 1.00760 1.01503 1.03016 1.03686 1.05503 1.05933 1.06390 1.07285 1.07616 1.08447 1.09032 1.09500 1.10446 1.11224 1.13891 1.22137 1.22926 1.26306 1.26921 1.27755 1.28149 1.30852 1.31427 1.33728 1.35783 1.36311 1.36971 1.37533 1.41646 1.42447 1.44931 1.45386 1.47523 1.51152 1.53520 1.55489 1.57850 1.59111 1.59860 1.61066 1.63483 1.65173 1.68448 1.71486 1.72175 1.72838 1.76432 1.78382 1.81003 1.84959 2.01956 2.03030 2.03579 2.05190 2.05458 2.21383 2.25256 2.26056 2.30640 2.32377 2.34978 2.36832 2.39987 2.45236 2.53915 2.56054 2.57300 2.59304 2.61596 2.66971 2.69044 2.70337 2.72479 2.74016 2.76018 2.77888 2.81009 2.83933 3.06550 3.07739 3.08194 3.09252 3.10584 3.10791 3.12664 3.13543 3.14614 3.15283 3.16693 3.17323 3.18406 3.21235 3.29135 3.31260 3.32172 3.32506 3.33575 3.35667 3.36289 3.67970 3.69077 3.70439 3.71679 3.73842 3.74413 3.78370 3.89712 3.89831 3.91179 3.92406 3.93136 3.94185 3.95248 4.99715 5.00422 5.01251 5.01818 5.03651 5.04006 5.05740 5.34013 5.36990 5.40351 5.40910 5.46837 5.47692 5.48604 5.63058 5.64855 5.66399 5.67033 5.68577 5.72764 5.75455 49.87193 49.87772 49.89445 49.91260 49.92714 49.93222 49.97194 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 -0.699073 0.400150 0.305812 0.350391 -0.735718 0.345352 -0.756551 0.392198 0.388182 0.377322 -0.761449 0.399688 -0.738894 0.407441 0.321000 -0.756567 0.422592 0.344445 -0.727992 0.398636 0.323035 -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 0.006889 -0.002183 0.012969 -0.011371 -0.010453 0.010470 -0.006321 0.00000 5.90286639e-01 1.01242679e+00 -1.93477093e-01 7.91261623e+01 5.60791855e-01 7.42870440e+01 -3.75279011e-01 1.10277385e+00 7.47827491e+01 -16.4613 -12.0953 -0.0016 -0.0014 -0.0006 16.3382 35.5700 45.9247 50.5170 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 35.3638 45.8393 50.5127 60.2797 77.0951 89.9247 174.2108 175.2307 182.8217 193.9693 195.7101 201.2488 216.8886 233.4377 234.4986 243.1074 246.3076 260.4403 272.7626 284.1505 365.3657 393.5220 432.4980 454.6044 480.5250 493.2314 555.9801 592.7847 661.2975 675.6960 721.8426 730.6231 739.9345 783.2557 812.2798 862.5040 1596.1563 1605.0948 1614.4547 1623.8685 1628.0112 1646.6422 1660.1807 3287.5825 3326.7363 3446.4635 3450.1583 3466.1685 3494.4612 3508.5808 3530.3805 3558.0711 3826.7949 3829.0815 3830.3102 3831.6053 3836.6643 5.1297 5.3525 5.8318 6.6868 6.7232 7.4947 2.5245 2.7472 5.1793 5.5441 4.1606 5.2547 5.4732 1.3225 1.5333 2.1246 2.2428 3.0334 1.1521 1.2171 1.0811 1.0505 1.0674 1.0595 1.0845 1.0313 1.0587 1.0478 1.0626 1.0318 1.0413 1.0442 1.0414 1.0365 1.0526 1.0308 1.0764 1.0754 1.0729 1.0722 1.0714 1.0696 1.0698 1.0662 1.0662 1.0633 1.0657 1.0565 1.0602 1.0737 1.0593 1.0781 1.0668 1.0671 1.0674 1.0673 1.0673 0.0038 0.0066 0.0088 0.0143 0.0235 0.0357 0.0451 0.0497 0.1020 0.1229 0.0939 0.1254 0.1517 0.0425 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.0471,.8361,-1.9555;1.212,1.0626,-1.0139;.5074,1.5621,-2.2925;2.1248,1.7333,1.1552;.3327,-.8556,1.941;-.5559,-.68,1.564;-2.0205,-.2543,.4968;-1.8284,.7026,.4138;.6721,-1.5916,1.3894;-1.6128,-.6567,-.2956;1.3331,1.3742,.7371;1.0837,.5607,1.2416;1.1173,-2.8219,.0975;.534,-2.4171,-.5808;.7136,-3.6746,.3008;-.5158,-1.3783,-1.615;.035,-.5879,-1.8327;-.8534,-1.7105,-2.4558;-1.1982,2.4434,.3168;-.2687,2.2101,.5207;-1.5071,2.938,1.086; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.0471,.8361,-1.9555;1.212,1.0626,-1.0139;.5074,1.5621,-2.2925;2.1248,1.7333,1.1552;.3327,-.8556,1.941;-.5559,-.68,1.564;-2.0205,-.2543,.4968;-1.8284,.7026,.4138;.6721,-1.5916,1.3894;-1.6128,-.6567,-.2956;1.3331,1.3742,.7371;1.0837,.5607,1.2416;1.1173,-2.8219,.0975;.534,-2.4171,-.5808;.7136,-3.6746,.3008;-.5158,-1.3783,-1.615;.035,-.5879,-1.8327;-.8534,-1.7105,-2.4558;-1.1982,2.4434,.3168;-.2687,2.2101,.5207;-1.5071,2.938,1.086; 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/ CONF108 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 35 391.5917123550 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) -0.0184739865 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982374 0.000000 0.965400 1.542958 0.000000 3.412099 2.447010 3.812038 0.000000 4.307487 3.630974 4.878354 3.245172 0.000000 4.153918 3.578799 4.585929 3.629995 0.981077 0.000000 4.075881 3.803330 4.179710 4.644029 2.825772 1.861571 0.000000 3.728286 3.378179 3.676849 4.152095 3.070984 2.203206 0.979445 0.000000 4.150005 3.621107 4.850736 3.635969 0.980372 1.539257 3.136097 3.530959 0.000000 3.472597 3.384015 3.661470 4.667576 2.971027 2.139144 0.977764 1.548324 2.988965 0.000000 2.760625 1.782581 3.145685 0.964659 2.724323 2.910595 3.735762 3.248185 3.107803 3.724116 0.000000 3.209144 2.314258 3.718216 1.570417 1.748983 2.081229 3.294714 3.030878 2.196309 3.334131 0.989196 0.000000 4.195237 4.041465 5.030232 4.783644 2.807200 3.088350 4.074047 4.604258 1.838709 3.506570 4.249994 3.570990 0.000000 3.568753 3.571512 4.331806 4.771807 2.972953 2.967449 3.516305 4.037642 2.140646 2.790883 4.092577 3.534244 0.981963 0.000000 5.054485 4.941435 5.847263 5.653864 3.283554 3.489195 4.383135 5.062982 2.350601 3.856839 5.105266 4.354243 0.965100 1.546223 0.000000 2.731635 3.050315 3.186169 4.932367 3.693024 3.255098 2.826179 3.188875 3.237764 1.861461 4.065272 3.805055 2.771950 1.802973 3.233392 0.000000 1.751341 2.186306 2.248833 4.322303 3.794839 3.448959 3.124567 3.191304 3.434387 2.254496 3.484004 3.445350 3.144414 2.271978 3.813074 0.987614 0.000000 3.216735 3.746347 3.548016 5.811055 4.633528 4.160477 3.492903 3.873998 4.138460 2.520637 4.948759 4.752029 3.411488 2.437140 3.729894 0.965026 1.561336 0.000000 3.576116 3.080021 3.239570 3.499897 3.983080 3.423992 2.825924 1.853919 4.574894 3.187087 2.779791 3.099530 5.756111 5.237429 6.409714 4.336221 3.915383 5.006099 0.000000 3.122642 2.421595 2.989421 2.521582 3.431804 3.086048 3.023670 2.171864 4.011567 3.269812 1.819649 2.251494 5.236492 4.823759 5.970119 4.183157 3.668744 4.957074 0.979832 0.000000 4.493641 3.914088 4.167234 3.827103 4.302041 3.771407 3.286538 2.356332 5.035722 3.852512 3.260981 3.519716 6.406330 5.968376 7.019542 5.187319 4.830004 5.880465 0.965203 1.543737 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:.508,2.1941,-.7911;.7841,1.3309,-1.17;1.2924,2.5256,-.3363;1.4589,-.5487,-2.5841;-.6348,-1.9514,-.5396;-.3213,-1.7105,.3583;.2866,-.8602,1.8987;1.1738,-.6238,1.5575;-1.4721,-1.4495,-.6301;-.2615,-.0686,1.7282;1.2276,-.3198,-1.676;.5312,-.9594,-1.3854;-2.8818,-.2696,-.5933;-2.434,.3467,.0262;-3.6138,-.6459,-.0893;-1.3078,1.3135,1.0499;-.6673,1.7206,.4179;-1.6431,2.0355,1.5954;2.7368,-.1993,.6554;2.3427,-.2716,-.2388;3.3529,-.9396,.7184; 1.3619080 0.9530648 0.8892789 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= 2.99D-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 -535.361279220804 -535.361279221 1 5.335113355952e+02 -2.049069312705e+03 5.886149885239e+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. PT45.100S Mon Apr 24 18:02:12 2023 -19.13007 -19.12905 -19.12567 -19.12426 -19.12303 -19.11386 -19.11190 -1.02834 -1.01997 -1.01405 -1.01115 -1.00363 -1.00095 -0.98982 -0.54619 -0.54222 -0.53105 -0.52972 -0.52815 -0.52141 -0.51853 -0.43022 -0.42703 -0.41039 -0.40194 -0.39351 -0.39010 -0.37274 -0.33101 -0.32884 -0.32433 -0.32301 -0.32020 -0.31889 -0.31138 0.00740 0.04275 0.05455 0.06078 0.08137 0.09002 0.10617 0.11379 0.11899 0.13356 0.14852 0.14989 0.15449 0.15875 0.16147 0.17023 0.17759 0.18682 0.19841 0.21010 0.21463 0.21746 0.22576 0.23769 0.23852 0.25551 0.25937 0.26777 0.26893 0.27220 0.27906 0.28254 0.28534 0.28923 0.30146 0.33994 0.37229 0.37770 0.42708 0.45516 0.46256 0.48265 0.51011 0.51920 0.52939 0.54268 0.54609 0.54821 0.57273 0.59149 0.59454 0.61919 0.62422 0.63344 0.63993 0.68849 0.89984 0.93467 0.94859 0.96608 0.98422 0.99745 1.00760 1.01503 1.03016 1.03686 1.05503 1.05933 1.06390 1.07285 1.07616 1.08447 1.09032 1.09500 1.10446 1.11224 1.13891 1.22137 1.22926 1.26306 1.26921 1.27755 1.28149 1.30852 1.31427 1.33728 1.35783 1.36311 1.36971 1.37533 1.41646 1.42447 1.44931 1.45386 1.47523 1.51152 1.53520 1.55489 1.57850 1.59111 1.59860 1.61066 1.63483 1.65173 1.68448 1.71486 1.72175 1.72838 1.76432 1.78382 1.81003 1.84959 2.01956 2.03030 2.03579 2.05190 2.05458 2.21383 2.25256 2.26056 2.30640 2.32377 2.34978 2.36832 2.39987 2.45236 2.53915 2.56054 2.57300 2.59304 2.61596 2.66971 2.69044 2.70337 2.72479 2.74016 2.76018 2.77888 2.81009 2.83933 3.06550 3.07739 3.08194 3.09252 3.10584 3.10791 3.12664 3.13543 3.14614 3.15283 3.16693 3.17323 3.18406 3.21235 3.29135 3.31260 3.32172 3.32506 3.33575 3.35667 3.36289 3.67970 3.69077 3.70439 3.71679 3.73842 3.74413 3.78370 3.89712 3.89831 3.91179 3.92406 3.93136 3.94185 3.95248 4.99715 5.00422 5.01251 5.01818 5.03651 5.04006 5.05740 5.34013 5.36990 5.40351 5.40910 5.46837 5.47692 5.48604 5.63058 5.64855 5.66399 5.67033 5.68577 5.72764 5.75455 49.87193 49.87773 49.89445 49.91260 49.92714 49.93222 49.97194 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 -0.699073 0.400150 0.305812 0.350391 -0.735718 0.345353 -0.756551 0.392198 0.388182 0.377322 -0.761449 0.399688 -0.738893 0.407441 0.321000 -0.756567 0.422592 0.344445 -0.727992 0.398636 0.323035 -0.00000 1.5004 2.5733 -0.4918 3.0191 -34.6236 -50.9427 -50.2531 -5.4190 -13.0655 9.0964 10.6496 -5.6696 -4.9799 -5.4190 -13.0655 9.0964 -7.9794 33.5887 -35.9602 9.5042 -21.0871 15.8493 9.8689 6.6305 20.1641 -6.4676 -669.7874 -552.9611 -406.8672 -31.0063 -72.8554 -19.2780 43.3729 -64.4435 62.6805 -172.8301 -207.4981 -165.0463 -1.9255 -19.1639 -25.5943 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF108water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3612792 RMSD=1.533e-09 Dipole=0.2397701,0.7403647,-0.8973576 Quadrupole=-8.9312208,9.4236215,-0.4924007,4.9193087,5.6872077,7.9031833 PG=C01 [X(H14O7)] 0 1.0471405632 0.8360548165 -1.9554674786 0 1.2119824738 1.0626167212 -1.0138968741 0 0.5074499347 1.5620898015 -2.2925212285 0 2.1247506648 1.7332916909 1.155182794 0 0.3327303549 -0.8555899489 1.9409926524 0 -0.5558608893 -0.6800078972 1.5640462204 0 -2.020499131 -0.2542759667 0.4967909366 0 -1.8284490917 0.7025606037 0.4137687303 0 0.672051297 -1.591625396 1.3894116469 0 -1.6128174325 -0.6567121827 -0.2955877493 0 1.3330572884 1.3741718413 0.7370650969 0 1.0837212149 0.5606901024 1.2416316678 0 1.1173073247 -2.8218789529 0.097484979 0 0.533966437 -2.4171036308 -0.5808376044 0 0.7135705513 -3.6745587001 0.300838792 0 -0.5157827712 -1.3782623142 -1.6150258803 0 0.035028744 -0.5879347334 -1.8326712973 0 -0.8534320088 -1.7104871113 -2.4557963453 0 -1.1982361045 2.4433803471 0.3168420773 0 -0.268676741 2.2100957008 0.520724767 0 -1.50713466 2.9380061912 1.0859611939 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:1.0471,.8361,-1.9555;1.212,1.0626,-1.0139;.5074,1.5621,-2.2925;2.1248,1.7333,1.1552;.3327,-.8556,1.941;-.5559,-.68,1.564;-2.0205,-.2543,.4968;-1.8284,.7026,.4138;.6721,-1.5916,1.3894;-1.6128,-.6567,-.2956;1.3331,1.3742,.7371;1.0837,.5607,1.2416;1.1173,-2.8219,.0975;.534,-2.4171,-.5808;.7136,-3.6746,.3008;-.5158,-1.3783,-1.615;.035,-.5879,-1.8327;-.8534,-1.7105,-2.4558;-1.1982,2.4434,.3168;-.2687,2.2101,.5207;-1.5071,2.938,1.086; 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/ CONF108 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 35 391.5917123550 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) -0.0184739865 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982374 0.000000 0.965400 1.542958 0.000000 3.412099 2.447010 3.812038 0.000000 4.307487 3.630974 4.878354 3.245172 0.000000 4.153918 3.578799 4.585929 3.629995 0.981077 0.000000 4.075881 3.803330 4.179710 4.644029 2.825772 1.861571 0.000000 3.728286 3.378179 3.676849 4.152095 3.070984 2.203206 0.979445 0.000000 4.150005 3.621107 4.850736 3.635969 0.980372 1.539257 3.136097 3.530959 0.000000 3.472597 3.384015 3.661470 4.667576 2.971027 2.139144 0.977764 1.548324 2.988965 0.000000 2.760625 1.782581 3.145685 0.964659 2.724323 2.910595 3.735762 3.248185 3.107803 3.724116 0.000000 3.209144 2.314258 3.718216 1.570417 1.748983 2.081229 3.294714 3.030878 2.196309 3.334131 0.989196 0.000000 4.195237 4.041465 5.030232 4.783644 2.807200 3.088350 4.074047 4.604258 1.838709 3.506570 4.249994 3.570990 0.000000 3.568753 3.571512 4.331806 4.771807 2.972953 2.967449 3.516305 4.037642 2.140646 2.790883 4.092577 3.534244 0.981963 0.000000 5.054485 4.941435 5.847263 5.653864 3.283554 3.489195 4.383135 5.062982 2.350601 3.856839 5.105266 4.354243 0.965100 1.546223 0.000000 2.731635 3.050315 3.186169 4.932367 3.693024 3.255098 2.826179 3.188875 3.237764 1.861461 4.065272 3.805055 2.771950 1.802973 3.233392 0.000000 1.751341 2.186306 2.248833 4.322303 3.794839 3.448959 3.124567 3.191304 3.434387 2.254496 3.484004 3.445350 3.144414 2.271978 3.813074 0.987614 0.000000 3.216735 3.746347 3.548016 5.811055 4.633528 4.160477 3.492903 3.873998 4.138460 2.520637 4.948759 4.752029 3.411488 2.437140 3.729894 0.965026 1.561336 0.000000 3.576116 3.080021 3.239570 3.499897 3.983080 3.423992 2.825924 1.853919 4.574894 3.187087 2.779791 3.099530 5.756111 5.237429 6.409714 4.336221 3.915383 5.006099 0.000000 3.122642 2.421595 2.989421 2.521582 3.431804 3.086048 3.023670 2.171864 4.011567 3.269812 1.819649 2.251494 5.236492 4.823759 5.970119 4.183157 3.668744 4.957074 0.979832 0.000000 4.493641 3.914088 4.167234 3.827103 4.302041 3.771407 3.286538 2.356332 5.035722 3.852512 3.260981 3.519716 6.406330 5.968376 7.019542 5.187319 4.830004 5.880465 0.965203 1.543737 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:.508,2.1941,-.7911;.7841,1.3309,-1.17;1.2924,2.5256,-.3363;1.4589,-.5487,-2.5841;-.6348,-1.9514,-.5396;-.3213,-1.7105,.3583;.2866,-.8602,1.8987;1.1738,-.6238,1.5575;-1.4721,-1.4495,-.6301;-.2615,-.0686,1.7282;1.2276,-.3198,-1.676;.5312,-.9594,-1.3854;-2.8818,-.2696,-.5933;-2.434,.3467,.0262;-3.6138,-.6459,-.0893;-1.3078,1.3135,1.0499;-.6673,1.7206,.4179;-1.6431,2.0355,1.5954;2.7368,-.1993,.6554;2.3427,-.2716,-.2388;3.3529,-.9396,.7184; 1.3619080 0.9530648 0.8892789 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= 2.99D-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 -535.361279220804 -535.361279221 1 5.335113355952e+02 -2.049069312705e+03 5.886149885239e+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 7.7932 159.09 0.0401 0.000 35 36 0.68979 -535.074885664 2 Singlet-A 7.9804 155.36 0.0784 0.000 31 36 -0.11152 32 36 -0.12231 33 36 0.13667 34 36 0.65570 3 Singlet-A 7.9941 155.09 0.0193 0.000 31 36 -0.17412 32 36 -0.15795 33 36 0.59549 33 37 0.17730 34 36 -0.19304 4 Singlet-A 8.0420 154.17 0.0156 0.000 31 36 0.23732 32 36 0.57458 32 37 -0.11976 33 36 0.23321 5 Singlet-A 8.0656 153.72 0.0985 0.000 31 36 0.60012 32 36 -0.29131 32 37 0.10373 6 Singlet-A 8.1618 151.91 0.0132 0.000 29 36 -0.12547 29 37 0.11862 30 36 0.66216 7 Singlet-A 8.2706 149.91 0.2320 0.000 29 36 0.66268 30 36 0.11348 30 37 0.10572 8 Singlet-A 8.8482 140.12 0.0001 0.000 35 37 0.69019 9 Singlet-A 8.9314 138.82 0.0200 0.000 33 36 -0.21647 33 37 0.60143 33 38 -0.16522 33 40 0.13774 10 Singlet-A 9.0358 137.22 0.0052 0.000 28 36 0.10680 31 37 -0.11493 32 37 0.22629 32 39 0.10257 33 37 0.11317 34 37 0.58021 35 38 -0.10805 35 39 -0.11671 11 Singlet-A 9.0678 136.73 0.0163 0.000 32 36 0.13792 32 37 0.52742 32 39 0.17316 34 37 -0.31099 12 Singlet-A 9.1591 135.37 0.0057 0.000 30 37 -0.11974 31 37 0.51051 35 38 -0.32343 35 39 -0.16215 13 Singlet-A 9.1742 135.14 0.0550 0.000 28 36 -0.10097 31 37 0.29583 32 37 0.11597 34 37 0.17650 34 38 0.10110 35 38 0.54872 14 Singlet-A 9.2374 134.22 0.0236 0.000 28 36 -0.14800 29 37 0.16455 30 37 0.40870 31 36 0.12234 31 37 0.11344 31 38 -0.22648 32 38 -0.12461 33 38 0.19563 34 38 0.12873 35 39 -0.26045 15 Singlet-A 9.2457 134.10 0.0194 0.000 30 37 0.23024 31 37 0.14851 31 38 -0.12738 32 37 0.12647 34 38 -0.16068 35 38 -0.12374 35 39 0.54835 16 Singlet-A 9.2863 133.51 0.0092 0.000 29 36 0.12263 29 37 0.36389 29 38 0.13747 29 39 -0.12608 30 37 -0.25868 30 38 -0.15264 31 38 -0.14374 32 39 -0.16212 33 38 0.16416 34 38 0.25856 35 38 -0.11723 17 Singlet-A 9.3405 132.74 0.0050 0.000 29 37 -0.25622 29 38 -0.13160 29 39 0.10016 31 38 -0.23729 32 38 -0.12897 33 37 -0.10015 33 38 -0.16423 34 38 0.46377 35 39 0.12105 18 Singlet-A 9.3712 132.30 0.0351 0.000 28 36 0.23283 29 37 0.16775 30 37 0.25157 31 37 0.16138 31 38 0.37604 32 38 0.15476 33 38 -0.16621 34 38 0.28445 19 Singlet-A 9.3902 132.04 0.0214 0.000 28 36 -0.28456 29 37 -0.18667 30 38 0.18596 31 38 0.22143 32 38 0.12973 33 38 0.39584 34 38 0.19989 35 38 -0.12012 35 39 0.11478 20 Singlet-A 9.4385 131.36 0.0206 0.000 28 36 0.48760 29 37 -0.16993 29 39 0.10600 30 38 0.12790 31 37 0.13499 32 38 -0.17174 33 38 0.31931 PT1695.200S Mon Apr 24 18:05:46 2023 -19.13007 -19.12905 -19.12567 -19.12426 -19.12303 -19.11386 -19.11190 -1.02834 -1.01997 -1.01405 -1.01115 -1.00363 -1.00095 -0.98982 -0.54619 -0.54222 -0.53105 -0.52972 -0.52815 -0.52141 -0.51853 -0.43022 -0.42703 -0.41039 -0.40194 -0.39351 -0.39010 -0.37274 -0.33101 -0.32884 -0.32433 -0.32301 -0.32020 -0.31889 -0.31138 0.00740 0.04275 0.05455 0.06078 0.08137 0.09002 0.10617 0.11379 0.11899 0.13356 0.14852 0.14989 0.15449 0.15875 0.16147 0.17023 0.17759 0.18682 0.19841 0.21010 0.21463 0.21746 0.22576 0.23769 0.23852 0.25551 0.25937 0.26777 0.26893 0.27220 0.27906 0.28254 0.28534 0.28923 0.30146 0.33994 0.37229 0.37770 0.42708 0.45516 0.46256 0.48265 0.51011 0.51920 0.52939 0.54268 0.54609 0.54821 0.57273 0.59149 0.59454 0.61919 0.62422 0.63344 0.63993 0.68849 0.89984 0.93467 0.94859 0.96608 0.98422 0.99745 1.00760 1.01503 1.03016 1.03686 1.05503 1.05933 1.06390 1.07285 1.07616 1.08447 1.09032 1.09500 1.10446 1.11224 1.13891 1.22137 1.22926 1.26306 1.26921 1.27755 1.28149 1.30852 1.31427 1.33728 1.35783 1.36311 1.36971 1.37533 1.41646 1.42447 1.44931 1.45386 1.47523 1.51152 1.53520 1.55489 1.57850 1.59111 1.59860 1.61066 1.63483 1.65173 1.68448 1.71486 1.72175 1.72838 1.76432 1.78382 1.81003 1.84959 2.01956 2.03030 2.03579 2.05190 2.05458 2.21383 2.25256 2.26056 2.30640 2.32377 2.34978 2.36832 2.39987 2.45236 2.53915 2.56054 2.57300 2.59304 2.61596 2.66971 2.69044 2.70337 2.72479 2.74016 2.76018 2.77888 2.81009 2.83933 3.06550 3.07739 3.08194 3.09252 3.10584 3.10791 3.12664 3.13543 3.14614 3.15283 3.16693 3.17323 3.18406 3.21235 3.29135 3.31260 3.32172 3.32506 3.33575 3.35667 3.36289 3.67970 3.69077 3.70439 3.71679 3.73842 3.74413 3.78370 3.89712 3.89831 3.91179 3.92406 3.93136 3.94185 3.95248 4.99715 5.00422 5.01251 5.01818 5.03651 5.04006 5.05740 5.34013 5.36990 5.40351 5.40910 5.46837 5.47692 5.48604 5.63058 5.64855 5.66399 5.67033 5.68577 5.72764 5.75455 49.87193 49.87773 49.89445 49.91260 49.92714 49.93222 49.97194 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 -0.699073 0.400150 0.305812 0.350391 -0.735718 0.345353 -0.756551 0.392198 0.388182 0.377322 -0.761449 0.399688 -0.738893 0.407441 0.321000 -0.756567 0.422592 0.344445 -0.727992 0.398636 0.323035 -0.00000 1.5004 2.5733 -0.4918 3.0191 -34.6236 -50.9427 -50.2531 -5.4190 -13.0655 9.0964 10.6496 -5.6696 -4.9799 -5.4190 -13.0655 9.0964 -7.9794 33.5887 -35.9602 9.5042 -21.0871 15.8493 9.8689 6.6305 20.1641 -6.4676 -669.7874 -552.9611 -406.8672 -31.0063 -72.8554 -19.2780 43.3729 -64.4435 62.6805 -172.8301 -207.4981 -165.0463 -1.9255 -19.1639 -25.5943 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronicspectrum 7H2O-solo/ CONF108 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3612792 RMSD=1.533e-09 PG=C01 [X(H14O7)] 0 1.0471405632 0.8360548165 -1.9554674786 0 1.2119824738 1.0626167212 -1.0138968741 0 0.5074499347 1.5620898015 -2.2925212285 0 2.1247506648 1.7332916909 1.155182794 0 0.3327303549 -0.8555899489 1.9409926524 0 -0.5558608893 -0.6800078972 1.5640462204 0 -2.020499131 -0.2542759667 0.4967909366 0 -1.8284490917 0.7025606037 0.4137687303 0 0.672051297 -1.591625396 1.3894116469 0 -1.6128174325 -0.6567121827 -0.2955877493 0 1.3330572884 1.3741718413 0.7370650969 0 1.0837212149 0.5606901024 1.2416316678 0 1.1173073247 -2.8218789529 0.097484979 0 0.533966437 -2.4171036308 -0.5808376044 0 0.7135705513 -3.6745587001 0.300838792 0 -0.5157827712 -1.3782623142 -1.6150258803 0 0.035028744 -0.5879347334 -1.8326712973 0 -0.8534320088 -1.7104871113 -2.4557963453 0 -1.1982361045 2.4433803471 0.3168420773 0 -0.268676741 2.2100957008 0.520724767 0 -1.50713466 2.9380061912 1.0859611939 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:1.0471,.8361,-1.9555;1.212,1.0626,-1.0139;.5074,1.5621,-2.2925;2.1248,1.7333,1.1552;.3327,-.8556,1.941;-.5559,-.68,1.564;-2.0205,-.2543,.4968;-1.8284,.7026,.4138;.6721,-1.5916,1.3894;-1.6128,-.6567,-.2956;1.3331,1.3742,.7371;1.0837,.5607,1.2416;1.1173,-2.8219,.0975;.534,-2.4171,-.5808;.7136,-3.6746,.3008;-.5158,-1.3783,-1.615;.035,-.5879,-1.8327;-.8534,-1.7105,-2.4558;-1.1982,2.4434,.3168;-.2687,2.2101,.5207;-1.5071,2.938,1.086; 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/ CONF108 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 35 391.5917123550 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) -0.0184739865 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982374 0.000000 0.965400 1.542958 0.000000 3.412099 2.447010 3.812038 0.000000 4.307487 3.630974 4.878354 3.245172 0.000000 4.153918 3.578799 4.585929 3.629995 0.981077 0.000000 4.075881 3.803330 4.179710 4.644029 2.825772 1.861571 0.000000 3.728286 3.378179 3.676849 4.152095 3.070984 2.203206 0.979445 0.000000 4.150005 3.621107 4.850736 3.635969 0.980372 1.539257 3.136097 3.530959 0.000000 3.472597 3.384015 3.661470 4.667576 2.971027 2.139144 0.977764 1.548324 2.988965 0.000000 2.760625 1.782581 3.145685 0.964659 2.724323 2.910595 3.735762 3.248185 3.107803 3.724116 0.000000 3.209144 2.314258 3.718216 1.570417 1.748983 2.081229 3.294714 3.030878 2.196309 3.334131 0.989196 0.000000 4.195237 4.041465 5.030232 4.783644 2.807200 3.088350 4.074047 4.604258 1.838709 3.506570 4.249994 3.570990 0.000000 3.568753 3.571512 4.331806 4.771807 2.972953 2.967449 3.516305 4.037642 2.140646 2.790883 4.092577 3.534244 0.981963 0.000000 5.054485 4.941435 5.847263 5.653864 3.283554 3.489195 4.383135 5.062982 2.350601 3.856839 5.105266 4.354243 0.965100 1.546223 0.000000 2.731635 3.050315 3.186169 4.932367 3.693024 3.255098 2.826179 3.188875 3.237764 1.861461 4.065272 3.805055 2.771950 1.802973 3.233392 0.000000 1.751341 2.186306 2.248833 4.322303 3.794839 3.448959 3.124567 3.191304 3.434387 2.254496 3.484004 3.445350 3.144414 2.271978 3.813074 0.987614 0.000000 3.216735 3.746347 3.548016 5.811055 4.633528 4.160477 3.492903 3.873998 4.138460 2.520637 4.948759 4.752029 3.411488 2.437140 3.729894 0.965026 1.561336 0.000000 3.576116 3.080021 3.239570 3.499897 3.983080 3.423992 2.825924 1.853919 4.574894 3.187087 2.779791 3.099530 5.756111 5.237429 6.409714 4.336221 3.915383 5.006099 0.000000 3.122642 2.421595 2.989421 2.521582 3.431804 3.086048 3.023670 2.171864 4.011567 3.269812 1.819649 2.251494 5.236492 4.823759 5.970119 4.183157 3.668744 4.957074 0.979832 0.000000 4.493641 3.914088 4.167234 3.827103 4.302041 3.771407 3.286538 2.356332 5.035722 3.852512 3.260981 3.519716 6.406330 5.968376 7.019542 5.187319 4.830004 5.880465 0.965203 1.543737 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:.508,2.1941,-.7911;.7841,1.3309,-1.17;1.2924,2.5256,-.3363;1.4589,-.5487,-2.5841;-.6348,-1.9514,-.5396;-.3213,-1.7105,.3583;.2866,-.8602,1.8987;1.1738,-.6238,1.5575;-1.4721,-1.4495,-.6301;-.2615,-.0686,1.7282;1.2276,-.3198,-1.676;.5312,-.9594,-1.3854;-2.8818,-.2696,-.5933;-2.434,.3467,.0262;-3.6138,-.6459,-.0893;-1.3078,1.3135,1.0499;-.6673,1.7206,.4179;-1.6431,2.0355,1.5954;2.7368,-.1993,.6554;2.3427,-.2716,-.2388;3.3529,-.9396,.7184; 1.3619080 0.9530648 0.8892789 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.84D-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 -535.366793979401 -535.380330885057 -0.013536905656 -535.380393868444 -0.000062983387 -535.380405781641 -0.000011913197 -535.380412389220 -0.000006607579 -535.380412436174 -0.000000046954 -535.380412450873 -0.000000014699 -535.380412451084 -0.000000000211 -535.380412451 8 5.334629547133e+02 -2.049203934880e+03 5.887788583507e+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. PT497.300S Mon Apr 24 18:06:49 2023 -19.12974 -19.12873 -19.12552 -19.12403 -19.12286 -19.11357 -19.11175 -1.02737 -1.01904 -1.01293 -1.01004 -1.00252 -0.99982 -0.98861 -0.54511 -0.54113 -0.52999 -0.52856 -0.52702 -0.52024 -0.51731 -0.43017 -0.42707 -0.41065 -0.40211 -0.39385 -0.39015 -0.37295 -0.33127 -0.32906 -0.32457 -0.32328 -0.32045 -0.31903 -0.31158 0.00631 0.04093 0.05287 0.05916 0.07969 0.08831 0.10515 0.11294 0.11804 0.13245 0.14743 0.14866 0.15309 0.15672 0.15966 0.16816 0.17584 0.18411 0.19609 0.20636 0.21124 0.21522 0.22100 0.23141 0.23431 0.25215 0.25530 0.26372 0.26642 0.26920 0.27593 0.27788 0.28137 0.28597 0.29437 0.32907 0.35374 0.35951 0.41750 0.43373 0.44265 0.46193 0.48655 0.49484 0.50021 0.50739 0.52025 0.52864 0.53385 0.54018 0.54815 0.55161 0.56533 0.57798 0.58977 0.59722 0.61919 0.63636 0.64187 0.65995 0.67011 0.68204 0.69523 0.71178 0.72578 0.73784 0.74359 0.75132 0.77133 0.78903 0.80384 0.81408 0.83283 0.84628 0.85639 0.86370 0.87682 0.88167 0.88525 0.90065 0.91461 0.91819 0.92616 0.93596 0.94075 0.95191 0.96158 0.98084 0.99413 1.00141 1.00785 1.01816 1.02110 1.03742 1.05057 1.05763 1.06466 1.06846 1.07158 1.07769 1.08389 1.11011 1.11836 1.12070 1.12921 1.14285 1.16023 1.17090 1.19167 1.19662 1.20689 1.22336 1.24063 1.25370 1.26406 1.27446 1.29031 1.30235 1.32468 1.32970 1.34831 1.35842 1.37863 1.39596 1.41434 1.41941 1.42846 1.46631 1.46794 1.51202 1.52506 1.52708 1.54126 1.55828 1.56949 1.57942 1.59410 1.60388 1.61828 1.62684 1.65331 1.70020 1.72984 1.75581 1.79138 1.81212 1.84961 1.87613 1.93183 1.94019 2.02956 2.07575 2.08449 2.15994 2.17441 2.18114 2.22526 2.24760 2.28930 2.31028 2.34511 2.68872 2.70462 2.72427 2.73093 2.74099 2.75312 2.76535 2.80339 2.80607 2.84411 2.86633 2.91042 2.96713 2.98164 3.09366 3.11359 3.12866 3.14521 3.15610 3.18635 3.19486 3.22564 3.24174 3.26104 3.26926 3.29502 3.31189 3.31824 3.32885 3.36117 3.36439 3.38498 3.39297 3.41163 3.43379 3.43960 3.45571 3.46725 3.47847 3.48612 3.49609 3.50977 3.51725 3.53728 3.55080 3.55248 3.58470 3.59373 3.62617 3.78706 3.80088 3.81798 3.85126 3.87944 3.92409 3.96216 4.01162 4.01907 4.02663 4.04635 4.05839 4.11126 4.13450 4.14302 4.17451 4.19391 4.20758 4.22348 4.23602 4.25671 4.31159 4.33060 4.34098 4.36676 4.37462 4.39500 4.42236 4.62910 4.63683 4.64214 4.65500 4.65859 4.75906 4.77011 4.81399 4.85052 4.85796 4.87599 4.88731 4.90109 4.91208 5.01206 5.02197 5.03534 5.04225 5.05271 5.13566 5.14565 5.15148 5.18119 5.18874 5.21293 5.21625 5.23847 5.25023 5.26426 5.28222 5.28952 5.29562 5.30867 5.31489 5.32444 5.34879 5.35760 5.37733 5.38973 5.39964 5.40393 5.40458 5.42879 5.44087 5.45615 5.45897 5.47910 5.54429 5.56430 5.57557 5.58465 5.58906 5.59713 5.60546 5.60921 5.62368 5.62679 5.65304 5.67790 5.71858 5.73171 5.73941 5.76580 5.78837 5.80205 5.80944 5.87189 5.87971 5.89862 5.93770 6.92842 6.93790 6.95547 6.97014 6.98609 6.99803 7.00768 7.01353 7.03105 7.04258 7.07371 7.08585 7.10467 7.15747 14.35516 14.35745 14.37171 14.37429 14.37772 14.38109 14.38479 14.38754 14.39579 14.40150 14.40933 14.41617 14.43386 14.45032 14.45262 14.46627 14.46876 14.47730 14.48876 14.49334 14.50396 14.66834 14.67017 14.68113 14.68380 14.68602 14.69869 14.72107 15.05727 15.06130 15.07105 15.07303 15.07537 15.08346 15.08689 49.99853 50.00384 50.02141 50.04114 50.05257 50.07014 50.07901 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 -0.750947 0.451356 0.289196 0.308962 -0.817473 0.396648 -0.825183 0.424044 0.418283 0.408073 -0.753935 0.456144 -0.781041 0.470555 0.293236 -0.758023 0.481217 0.304502 -0.757803 0.448931 0.293257 -0.00000 1.4280 2.5000 -0.5311 2.9277 -34.6988 -50.2212 -49.4969 -5.2137 -12.4828 8.8036 10.1068 -5.4155 -4.6913 -5.2137 -12.4828 8.8036 -7.7708 32.6050 -35.0941 9.1706 -20.5444 15.4838 9.3732 6.0080 19.5353 -6.4112 -671.7209 -544.9216 -402.2100 -28.5423 -67.5479 -18.9354 42.0928 -63.1607 60.1034 -173.2858 -204.7970 -162.5706 -1.1501 -18.0881 -25.4760 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF108 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3804125 RMSD=8.017e-09 Dipole=0.2555184,0.7116723,-0.8688945 Quadrupole=-8.5143089,8.9463783,-0.4320694,4.70163,5.514176,7.5858205 PG=C01 [X(H14O7)] 0 1.0471405632 0.8360548165 -1.9554674786 0 1.2119824738 1.0626167212 -1.0138968741 0 0.5074499347 1.5620898015 -2.2925212285 0 2.1247506648 1.7332916909 1.155182794 0 0.3327303549 -0.8555899489 1.9409926524 0 -0.5558608893 -0.6800078972 1.5640462204 0 -2.020499131 -0.2542759667 0.4967909366 0 -1.8284490917 0.7025606037 0.4137687303 0 0.672051297 -1.591625396 1.3894116469 0 -1.6128174325 -0.6567121827 -0.2955877493 0 1.3330572884 1.3741718413 0.7370650969 0 1.0837212149 0.5606901024 1.2416316678 0 1.1173073247 -2.8218789529 0.097484979 0 0.533966437 -2.4171036308 -0.5808376044 0 0.7135705513 -3.6745587001 0.300838792 0 -0.5157827712 -1.3782623142 -1.6150258803 0 0.035028744 -0.5879347334 -1.8326712973 0 -0.8534320088 -1.7104871113 -2.4557963453 0 -1.1982361045 2.4433803471 0.3168420773 0 -0.268676741 2.2100957008 0.520724767 0 -1.50713466 2.9380061912 1.0859611939