Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF4 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:-.823,1.6859,-.7342;-.0814,1.6956,-.0805;-.9088,2.5913,-1.0489;3.1353,.8383,-1.3263;-2.6471,.4797,.907;-3.0516,-.2043,.364;-.1957,-2.4866,-.2472;-.2863,-1.9364,.5585;-2.1011,.9977,.2782;.6699,-2.8973,-.1589;2.7368,.1241,-.8199;1.9437,-.1338,-1.3423;.4016,-.5152,-2.0965;.1384,-1.2359,-1.4858;-.0796,.2634,-1.768;-.465,-.7873,1.8984;-1.3113,-.3523,1.6389;-.614,-1.1512,2.7768;1.1649,1.4013,1.0734;1.7982,.967,.4637;.7117,.6619,1.5145; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071455/Gau-16385.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071455/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF4 #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/ CONF4 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 R23 1 1 1 1 2 4 5 5 5 7 7 7 8 11 11 12 13 13 16 16 16 19 19 2 3 9 15 19 11 6 9 17 8 10 14 16 12 20 13 14 15 17 18 21 20 21 0.9887 0.9623 1.7698 1.9092 1.7238 0.962 0.9625 0.9808 1.7355 0.9798 0.9621 1.7917 1.7742 0.9841 1.7997 1.7585 0.9806 0.9725 0.9864 0.9624 1.9059 0.9805 0.973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 9 6 6 9 8 8 10 4 4 12 12 12 14 8 8 8 17 17 18 2 2 20 16 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 21 3 9 15 9 15 15 9 17 17 10 14 14 12 20 20 14 15 15 17 18 21 18 21 21 20 21 21 19 105.8919 99.6308 94.2012 119.2473 123.9614 107.5292 104.3339 102.7531 95.4535 104.323 101.1742 101.164 104.4139 104.1093 94.6491 97.3388 96.6309 104.194 99.9872 117.3854 106.1512 105.907 98.1252 124.5418 97.2577 95.531 104.2488 163.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 7 1 11 7 1 5 11 1 7 1 11 7 1 5 11 2 8 9 12 14 15 17 20 2 8 9 12 14 15 17 20 19 16 5 13 13 13 16 19 19 16 5 13 13 13 16 19 7 1 7 2 2 4 2 7 7 1 7 2 2 4 2 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.7239 169.0533 173.0579 176.5034 172.885 170.8912 174.1918 181.5153 180.2501 172.9142 183.1256 174.1774 168.1104 185.6087 187.007 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 3 3 15 15 2 2 3 3 9 9 3 3 9 9 15 15 6 6 6 9 9 9 8 8 10 10 10 10 10 14 14 14 4 4 20 20 4 4 12 12 8 17 18 2 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 19 19 5 5 5 5 5 5 13 13 13 13 13 13 19 19 19 19 19 19 16 16 16 16 16 16 13 13 13 13 16 16 16 16 16 16 13 13 13 13 19 19 19 19 21 21 21 21 21 6 17 6 17 6 17 12 14 12 14 12 14 20 21 20 21 20 21 8 18 21 8 18 21 12 15 12 15 17 18 21 17 18 21 14 15 14 15 2 21 2 21 19 19 19 16 16 -134.0035 -31.5486 112.2864 -145.2587 -37.9772 64.4777 -19.3412 78.1252 90.8475 -171.6861 -119.4058 -21.9394 -104.5294 150.8718 130.2266 25.6278 22.6091 -81.9897 26.8299 -96.3158 133.5569 -78.2826 158.5717 28.4444 65.8155 -31.8324 -40.7214 -138.3693 173.0712 -72.9961 72.2556 69.1545 -176.9128 -31.6611 179.2844 -75.8768 -76.0499 28.7889 78.8141 174.9077 -26.5057 69.5879 54.2268 -48.7015 -164.4476 18.8255 -80.1227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 392.9915749048 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= 2.29D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 29 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00092 0.00241 0.00334 0.00363 0.00494 0.00565 0.00730 0.00929 0.01006 0.01055 0.01287 0.01394 0.01512 0.02728 0.02821 0.03620 0.04031 0.04258 0.04527 0.04714 0.04886 0.05118 0.05382 0.05424 0.05713 0.05927 0.06181 0.06262 0.06284 0.06667 0.06709 0.06810 0.07097 0.07182 0.07555 0.07781 0.08317 0.08528 0.09608 0.10132 0.10923 0.13869 0.44216 0.47375 0.47755 0.48346 0.48781 0.49004 0.49671 0.51679 0.53392 0.54951 0.54969 0.55039 0.55061 0.70810 -5.97004137e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A40 A41 A42 A43 A44 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 1.86659 1.82377 3.38645 3.54658 3.35675 1.82361 1.82411 1.85703 3.34885 1.85569 1.82376 3.43079 3.39795 1.86234 3.47775 3.38038 1.85538 1.84603 1.86360 1.82391 3.49677 1.85243 1.84880 1.85684 1.76442 1.64164 2.10619 2.16636 1.82616 1.83742 1.90359 1.67481 1.83578 1.77266 1.88867 1.83668 1.93573 1.62880 1.70041 1.72071 1.82546 1.77629 2.07742 1.78744 1.85518 1.76187 2.14752 1.72566 1.66038 1.83228 2.91047 2.90236 2.97479 2.99808 3.00788 3.08583 3.00778 2.95175 3.04209 3.16252 3.08780 2.96318 3.27286 3.06455 2.97304 3.22477 3.28241 -2.45745 -0.54828 1.81679 -2.55722 -0.78486 1.12432 -0.38451 1.32633 1.54738 -3.02497 -2.15576 -0.44493 -1.77012 2.67601 2.26972 0.43266 0.44634 -1.39071 0.54739 -1.66868 2.35182 -1.31856 2.74856 0.48588 1.17928 -0.56530 -0.73413 -2.47870 -3.12382 -1.10395 1.36000 1.20305 -3.06026 -0.59631 3.02303 -1.42169 -1.31771 0.52075 1.38677 3.06201 -0.46997 1.20526 1.24432 -0.58471 -2.64111 0.11993 -1.63628 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 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 0.00001 0.00000 -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 -0.00000 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 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 -0.00013 0.00045 -0.00012 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00021 -0.00005 -0.00003 -0.00004 0.00018 -0.00002 -0.00002 -0.00001 -0.00001 0.00020 -0.00000 -0.00002 0.00001 0.00013 -0.00023 0.00003 0.00007 -0.00006 0.00005 0.00022 -0.00003 0.00003 0.00001 -0.00025 0.00001 -0.00027 -0.00003 -0.00006 -0.00002 -0.00006 0.00034 -0.00019 -0.00052 0.00006 0.00027 0.00020 0.00004 0.00003 0.00001 -0.00010 0.00015 0.00020 0.00026 -0.00004 -0.00010 -0.00001 -0.00020 0.00009 0.00010 -0.00013 -0.00006 0.00001 -0.00008 0.00006 0.00009 0.00003 -0.00001 0.00026 -0.00009 0.00018 -0.00020 0.00007 -0.00008 -0.00015 -0.00022 -0.00029 -0.00016 -0.00022 0.00006 0.00004 -0.00001 -0.00003 0.00007 0.00004 0.00043 0.00040 -0.00004 0.00038 0.00035 -0.00008 0.00030 0.00037 0.00036 0.00043 -0.00043 -0.00020 -0.00070 -0.00021 0.00001 -0.00049 0.00044 0.00037 0.00013 0.00006 -0.00012 -0.00008 -0.00009 -0.00005 0.00185 0.00155 0.00113 -0.00154 -0.00159 -0.00004 -0.00002 0.00002 0.00022 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00012 -0.00015 -0.00004 -0.00006 -0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00007 -0.00011 -0.00005 0.00005 0.00002 -0.00001 0.00011 -0.00006 -0.00002 -0.00010 -0.00031 -0.00002 -0.00013 0.00015 0.00009 0.00001 -0.00004 0.00001 -0.00012 -0.00011 0.00001 -0.00008 0.00026 -0.00005 0.00010 0.00001 -0.00005 -0.00000 0.00026 0.00001 -0.00018 -0.00003 0.00005 0.00011 0.00001 0.00020 -0.00011 0.00007 -0.00002 -0.00024 -0.00003 -0.00000 0.00001 -0.00004 0.00006 -0.00010 -0.00000 -0.00013 -0.00003 0.00011 0.00020 0.00007 0.00016 0.00006 0.00016 -0.00009 -0.00011 -0.00001 -0.00003 -0.00003 -0.00005 0.00010 0.00027 -0.00001 0.00011 0.00028 -0.00000 0.00005 0.00005 0.00023 0.00023 -0.00051 -0.00059 -0.00044 -0.00019 -0.00026 -0.00011 0.00019 0.00016 0.00006 0.00003 -0.00007 0.00002 -0.00010 -0.00000 -0.00025 -0.00022 -0.00031 0.00018 0.00020 -0.00004 -0.00003 -0.00011 0.00067 -0.00009 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00009 -0.00020 -0.00007 -0.00010 0.00015 -0.00003 -0.00005 -0.00003 -0.00003 0.00017 -0.00003 -0.00004 0.00003 0.00020 -0.00034 -0.00003 0.00013 -0.00004 0.00004 0.00032 -0.00009 0.00000 -0.00008 -0.00056 -0.00001 -0.00040 0.00012 0.00003 -0.00001 -0.00010 0.00035 -0.00032 -0.00062 0.00007 0.00019 0.00046 -0.00001 0.00013 0.00003 -0.00015 0.00014 0.00046 0.00026 -0.00021 -0.00013 0.00004 -0.00009 0.00009 0.00029 -0.00025 0.00001 -0.00001 -0.00032 0.00003 0.00009 0.00004 -0.00004 0.00033 -0.00019 0.00018 -0.00033 0.00004 0.00002 0.00005 -0.00015 -0.00013 -0.00010 -0.00007 -0.00002 -0.00007 -0.00002 -0.00006 0.00004 -0.00001 0.00053 0.00067 -0.00005 0.00049 0.00063 -0.00009 0.00035 0.00042 0.00059 0.00066 -0.00094 -0.00079 -0.00114 -0.00040 -0.00025 -0.00060 0.00063 0.00053 0.00019 0.00009 -0.00019 -0.00006 -0.00018 -0.00005 0.00160 0.00134 0.00082 -0.00136 -0.00140 1.86655 1.82375 3.38634 3.54726 3.35667 1.82358 1.82408 1.85700 3.34882 1.85567 1.82373 3.43088 3.39774 1.86227 3.47764 3.38053 1.85535 1.84598 1.86357 1.82388 3.49695 1.85240 1.84876 1.85687 1.76462 1.64130 2.10616 2.16649 1.82612 1.83746 1.90391 1.67472 1.83578 1.77258 1.88812 1.83667 1.93533 1.62892 1.70045 1.72070 1.82537 1.77664 2.07710 1.78682 1.85525 1.76206 2.14797 1.72565 1.66050 1.83231 2.91032 2.90251 2.97524 2.99834 3.00767 3.08569 3.00782 2.95166 3.04218 3.16281 3.08755 2.96319 3.27284 3.06423 2.97307 3.22486 3.28246 -2.45750 -0.54795 1.81660 -2.55704 -0.78519 1.12435 -0.38448 1.32638 1.54723 -3.02509 -2.15586 -0.44500 -1.77015 2.67594 2.26970 0.43260 0.44638 -1.39072 0.54792 -1.66801 2.35177 -1.31807 2.74919 0.48579 1.17962 -0.56488 -0.73353 -2.47804 -3.12476 -1.10474 1.35886 1.20266 -3.06051 -0.59691 3.02365 -1.42117 -1.31752 0.52084 1.38657 3.06195 -0.47016 1.20521 1.24592 -0.58338 -2.64028 0.11857 -1.63768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.001692 0.000369 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.985444e-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 R23 1 1 1 1 2 4 5 5 5 7 7 7 8 11 11 12 13 13 16 16 16 19 19 2 3 9 15 19 11 6 9 17 8 10 14 16 12 20 13 14 15 17 18 21 20 21 0.9878 0.9651 1.792 1.8768 1.7763 0.965 0.9653 0.9827 1.7721 0.982 0.9651 1.8155 1.7981 0.9855 1.8403 1.7888 0.9818 0.9769 0.9862 0.9652 1.8504 0.9803 0.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 9 6 6 9 8 8 10 4 4 12 12 12 14 8 8 8 17 17 18 2 2 20 16 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 21 3 9 15 9 15 15 9 17 17 10 14 14 12 20 20 14 15 15 17 18 21 18 21 21 20 21 21 19 106.389 101.094 94.0588 120.676 124.1234 104.6311 105.2764 109.0674 95.9598 105.1823 101.5661 108.2129 105.2339 110.9093 93.3235 97.4265 98.5895 104.5912 101.7737 119.0271 102.4128 106.2941 100.9478 123.0436 98.8731 95.1326 104.9821 166.7578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 7 1 11 7 1 5 11 1 7 1 11 7 1 5 2 8 9 12 14 15 17 20 2 8 9 12 14 15 17 19 16 5 13 13 13 16 19 19 16 5 13 13 13 16 7 1 7 2 2 4 2 7 7 1 7 2 2 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 166.2932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.4428 171.7771 172.3389 176.8048 172.3331 169.123 174.2987 181.1989 176.9177 169.7779 187.5208 175.5858 170.3425 184.7658 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 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 15 15 2 2 3 3 9 9 3 3 9 9 15 15 6 6 6 9 9 9 8 8 10 10 10 10 10 14 14 14 4 4 20 20 4 4 12 12 8 17 18 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 19 5 5 5 5 5 5 13 13 13 13 13 13 19 19 19 19 19 19 16 16 16 16 16 16 13 13 13 13 16 16 16 16 16 16 13 13 13 13 19 19 19 19 21 21 21 21 6 17 6 17 6 17 12 14 12 14 12 14 20 21 20 21 20 21 8 18 21 8 18 21 12 15 12 15 17 18 21 17 18 21 14 15 14 15 2 21 2 21 19 19 19 16 -140.8017 -31.4141 104.0945 -146.5179 -44.969 64.4186 -22.0306 75.9931 88.6585 -173.3178 -123.5162 -25.4925 -101.4205 153.3239 130.0451 24.7896 25.5735 -79.6821 31.363 -95.6086 134.7495 -75.5476 157.4808 27.8389 67.5675 -32.3891 -42.0624 -142.019 -178.9818 -63.2516 77.9222 68.9299 -175.3399 -34.1661 173.2067 -81.4571 -75.4993 29.8369 79.456 175.44 -26.9275 69.0566 71.2945 -33.5015 -151.3242 6.8715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0186408455 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:-.823,1.6859,-.7342;-.0814,1.6956,-.0805;-.9088,2.5913,-1.0489;3.1353,.8383,-1.3263;-2.6471,.4797,.907;-3.0516,-.2043,.364;-.1957,-2.4866,-.2472;-.2863,-1.9364,.5585;-2.1011,.9977,.2782;.6699,-2.8973,-.1589;2.7368,.1241,-.8199;1.9437,-.1338,-1.3423;.4016,-.5152,-2.0965;.1384,-1.2359,-1.4858;-.0796,.2634,-1.768;-.465,-.7873,1.8984;-1.3113,-.3523,1.6389;-.614,-1.1512,2.7768;1.165,1.4013,1.0734;1.7982,.967,.4637;.7117,.6619,1.5145; 0.000000 0.988677 0.000000 0.962343 1.557127 0.000000 4.091130 3.554437 4.416409 0.000000 2.734222 3.006127 3.362494 6.209070 0.000000 3.121814 3.553857 3.795197 6.497847 0.962520 0.000000 4.247417 4.187104 5.190012 4.828532 4.017499 3.706543 0.000000 3.883406 3.693556 4.844781 4.791523 3.395985 3.268846 0.979812 0.000000 1.769755 2.166787 2.392144 5.478983 0.980772 1.534856 4.005810 3.461383 0.000000 4.854404 4.654589 5.780014 4.625490 4.852053 4.623301 0.962123 1.533668 4.799974 0.000000 3.888340 3.310387 4.407970 0.961975 5.665262 5.917371 3.967745 3.909544 5.037256 3.719849 0.000000 3.366914 3.006665 3.955915 1.537900 5.148922 5.279166 3.363289 3.440234 4.501829 3.264868 0.984093 0.000000 2.863664 3.030735 3.530593 3.146104 4.393829 4.251520 2.768229 3.089057 3.767157 3.082244 2.737058 1.758485 0.000000 3.166427 3.258401 3.991862 3.648182 4.053127 3.829082 1.791669 2.202389 3.621564 2.191638 3.007478 2.120004 0.980618 0.000000 1.909192 2.213383 2.573689 3.295647 3.714105 3.687387 3.144634 3.208544 2.968566 3.624985 2.975014 2.105450 0.972476 1.541100 0.000000 3.629867 3.198200 4.505425 5.099396 2.711033 3.063506 2.750212 1.774191 2.913419 3.157942 4.297845 4.090386 4.096898 3.466782 3.833451 0.000000 3.166117 2.943308 4.006356 5.475624 1.735519 2.162402 3.058975 2.174317 2.073036 3.692498 4.760248 4.419338 4.112667 3.556189 3.674673 0.986360 0.000000 4.518919 4.068523 5.360020 5.903523 3.207713 3.558149 3.332077 2.375876 3.615554 3.649073 5.078471 4.954224 5.018507 4.329388 4.789821 0.962408 1.555470 0.000000 2.701953 1.723791 3.196978 3.155632 3.925422 4.567393 4.325651 3.675847 3.385575 4.499073 2.772493 2.966286 3.782080 3.815585 3.304187 2.850909 3.086565 3.547133 0.000000 2.970319 2.088050 3.500616 2.237973 4.493877 4.990287 4.050701 3.575455 3.903808 4.073466 1.799734 2.120045 3.271387 3.377653 3.000324 3.202854 3.576429 3.956827 0.980530 0.000000 2.908716 2.059506 3.594373 3.738377 3.418126 4.029461 3.720209 2.942995 3.090728 3.933183 3.136861 3.211311 3.810665 3.596184 3.400001 1.905852 2.266399 2.576533 0.973026 1.542038 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:.3948,-1.6614,-1.1011;.0639,-1.7007,-.1703;.3258,-2.5582,-1.4433;-3.3613,-.8906,.3256;2.7744,-.4478,-.5175;2.8576,.2558,-1.169;.0419,2.4855,-.2532;.5177,1.9216,.3915;1.9968,-.9652,-.8168;-.6759,2.875,.2555;-2.774,-.1779,.5951;-2.3369,.108,-.2389;-1.3588,.5386,-1.6354;-.8392,1.2527,-1.209;-.771,-.2354,-1.6038;1.3358,.7502,1.4434;1.9539,.3394,.7937;1.889,1.0998,2.1491;-.4682,-1.4573,1.4512;-1.3221,-1.0251,1.2378;.135,-.7169,1.6377; 1.3282783 0.9931859 0.8814262 -19.12849 -19.12762 -19.12524 -19.12280 -19.12113 -19.11535 -19.11365 -1.03065 -1.01988 -1.01814 -1.01088 -1.00810 -0.99844 -0.99270 -0.54661 -0.53860 -0.53192 -0.52911 -0.52698 -0.52256 -0.52111 -0.43662 -0.42562 -0.41389 -0.39719 -0.39515 -0.39433 -0.37375 -0.32959 -0.32814 -0.32534 -0.32272 -0.32184 -0.31773 -0.31397 0.00732 0.04592 0.05033 0.06307 0.07948 0.09501 0.10677 0.11359 0.11582 0.13782 0.14345 0.14994 0.15361 0.16218 0.16375 0.17130 0.17772 0.19109 0.20168 0.20542 0.21557 0.22210 0.22748 0.23624 0.24117 0.24216 0.26087 0.26300 0.27005 0.27120 0.27922 0.28347 0.28568 0.29465 0.32637 0.36171 0.38708 0.39456 0.43557 0.45410 0.47159 0.48681 0.50588 0.52336 0.53420 0.55057 0.55601 0.56019 0.57345 0.57746 0.59355 0.60940 0.63091 0.64872 0.66337 0.67646 0.91508 0.93978 0.95058 0.96390 0.96974 0.99295 1.00825 1.01957 1.02850 1.03937 1.04696 1.05399 1.06342 1.08219 1.08510 1.09133 1.10236 1.10549 1.11804 1.12516 1.16732 1.21225 1.24136 1.25947 1.26792 1.27236 1.30323 1.31043 1.31467 1.33465 1.35496 1.35940 1.37506 1.39812 1.40935 1.43563 1.44525 1.45349 1.46948 1.48432 1.52941 1.54478 1.55646 1.58556 1.60750 1.61366 1.65081 1.66366 1.68681 1.70502 1.74647 1.75834 1.77692 1.78109 1.81199 1.84015 2.01340 2.03323 2.03515 2.04803 2.06131 2.24285 2.25358 2.29712 2.31113 2.32287 2.36496 2.39650 2.44029 2.47305 2.57031 2.57543 2.62274 2.62942 2.64388 2.69507 2.71594 2.72703 2.73566 2.76153 2.78455 2.79800 2.81568 2.83333 3.06356 3.06752 3.08140 3.09473 3.10520 3.11814 3.12780 3.13773 3.14377 3.15370 3.16989 3.17741 3.19949 3.21758 3.29038 3.31296 3.32097 3.32678 3.32992 3.35404 3.38080 3.68434 3.70248 3.71616 3.73087 3.73740 3.73959 3.76044 3.90186 3.91177 3.91815 3.93742 3.94510 3.95115 3.96355 5.00601 5.01379 5.02102 5.04197 5.04592 5.06455 5.07021 5.35374 5.39180 5.39912 5.42816 5.45183 5.48920 5.50052 5.64922 5.66652 5.67617 5.68240 5.69449 5.72851 5.73863 49.87952 49.88556 49.90523 49.90887 49.93638 49.94070 49.98066 1-A. 1.7539 -0.6923 0.4529 1.9392 -49.2173 -44.0818 -51.5383 8.0307 1.4453 13.9863 -0.9382 4.1974 -3.2591 8.0307 1.4453 13.9863 -15.6682 -17.9072 12.2959 -12.6423 1.2695 2.1158 33.3705 4.9751 -5.3088 -0.5341 -877.5758 -510.7716 -420.8932 140.1568 21.8584 -40.1038 98.0900 4.6026 59.7585 -208.1542 -199.1215 -156.0291 3.2319 4.8861 21.0798 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:-.8418,1.7205,-.7339;-.1029,1.7332,-.0786;-.9293,2.6235,-1.0631;3.268,.8034,-1.3894;-2.6952,.4775,.8869;-3.2087,-.1517,.3651;-.1349,-2.4942,-.2278;-.213,-1.9656,.5961;-2.1492,.9699,.2349;.6782,-3.0039,-.1249;2.7927,.1404,-.8739;1.9903,-.0737,-1.4044;.3792,-.463,-2.0772;.1604,-1.1987,-1.4649;-.1144,.3038,-1.7269;-.4848,-.7797,1.9201;-1.343,-.3737,1.6535;-.6066,-1.1035,2.8211;1.1736,1.3338,1.0903;1.8211,.9299,.4751;.6958,.5777,1.4868; 0.000000 0.987756 0.000000 0.965099 1.563659 0.000000 4.261611 3.734414 4.586575 0.000000 2.758133 3.037884 3.395067 6.391190 0.000000 3.211725 3.659964 3.864863 6.777768 0.965276 0.000000 4.303509 4.230182 5.245982 4.878892 4.077837 3.909921 0.000000 3.968889 3.761448 4.932173 4.871060 3.494919 3.509678 0.981989 0.000000 1.792032 2.206409 2.430536 5.657944 0.982698 1.548324 4.033832 3.535059 0.000000 5.000193 4.801328 5.927278 4.775196 4.952112 4.845940 0.965094 1.546643 4.890284 0.000000 3.965577 3.399096 4.478250 0.965013 5.773253 6.134886 3.991181 3.953531 5.132221 3.862563 0.000000 3.419024 3.066669 3.989448 1.549923 5.244774 5.492428 3.429233 3.526447 4.572966 3.456167 0.985508 0.000000 2.839540 3.008374 3.502444 3.228398 4.372866 4.351382 2.794695 3.123274 3.713699 3.218249 2.763562 1.788819 0.000000 3.171823 3.253799 3.994749 3.697551 4.061346 3.974373 1.815496 2.230520 3.595280 2.307094 3.011947 2.148925 0.981827 0.000000 1.876771 2.181824 2.546733 3.435733 3.677301 3.762797 3.174358 3.249007 2.903914 3.759721 3.034038 2.162438 0.976874 1.549682 0.000000 3.663705 3.233456 4.547470 5.248091 2.744793 3.198752 2.770451 1.798117 2.944753 3.237529 4.403940 4.204397 4.101833 3.471303 3.822521 0.000000 3.215137 2.996176 4.066309 5.648611 1.772134 2.278126 3.081517 2.220230 2.113714 3.763815 4.874047 4.533467 4.110025 3.558855 3.660030 0.986175 0.000000 4.546339 4.087660 5.392833 6.031408 3.256178 3.702495 3.384158 2.418466 3.656142 3.733817 5.172613 5.065573 5.037421 4.355156 4.786153 0.965170 1.561474 0.000000 2.745800 1.776318 3.274618 3.288899 3.967604 4.683661 4.254787 3.612887 3.450405 4.531904 2.811340 2.978598 3.727315 3.737556 3.264436 2.811685 3.092908 3.479276 0.000000 3.029451 2.157172 3.577552 2.363420 4.557466 5.145868 4.005523 3.540619 3.977726 4.140197 1.840343 2.137377 3.245483 3.324482 2.997735 3.213687 3.619342 3.941145 0.980265 0.000000 2.932900 2.103187 3.650820 3.865194 3.445045 4.127318 3.614758 2.843882 3.132906 3.927597 3.187623 3.234096 3.726300 3.486360 3.325522 1.850412 2.256034 2.510631 0.978341 1.553681 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:.4388,-1.7879,-.9388;.0974,-1.7432,-.013;.3745,-2.7123,-1.2084;-3.5071,-.842,.3639;2.8183,-.4731,-.4735;3.0146,.1103,-1.2172;-.0109,2.4635,-.4452;.4553,1.9899,.2777;2.0369,-.998,-.7555;-.6868,2.9937,-.0053;-2.855,-.1547,.5476;-2.4018,.0088,-.3121;-1.3058,.3227,-1.6905;-.8352,1.0936,-1.3055;-.6934,-.4278,-1.5638;1.3387,.8906,1.3933;1.9755,.4521,.7812;1.8666,1.2718,2.1057;-.4818,-1.2431,1.5901;-1.3493,-.8696,1.3277;.1148,-.471,1.6617; 1.3259311 0.9658303 0.8653575 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= 2.38D-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 6.90029237e-01 -2.72373689e-01 1.78202464e-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 -0.000556806 -0.001756267 -0.000954306 0.000785928 0.000488357 0.000694411 -0.000684926 0.002468278 -0.001421943 0.002533493 0.002355445 -0.001657434 -0.000938987 0.000551582 0.002440559 -0.002518601 -0.002148869 -0.001308031 -0.001836326 -0.000797009 -0.002426505 -0.000333360 0.001826636 0.002679358 0.001740789 0.001379956 -0.001907027 0.002835530 -0.002458442 0.000005936 0.000995724 -0.001096211 0.002346459 -0.001595846 -0.000910668 -0.001368627 0.001268045 -0.000534296 -0.002298765 -0.000717619 -0.001597061 0.000981490 -0.002200715 0.003038069 0.000957933 0.001878364 0.000951761 -0.001092566 -0.000972102 0.000764601 0.000030376 0.000034847 -0.001224025 0.002570638 0.000561198 0.002134583 0.000770312 0.001665122 -0.000785437 -0.000739130 -0.001943754 -0.002650982 0.001696863 0.003038069 0.001639927 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361012495286 -535.361013088093 -0.000000592808 -535.361013091386 -0.000000003293 -535.361013093999 -0.000000002613 -535.361013094253 -0.000000000255 -535.361013094262 -0.000000000009 -535.361013094 6 5.335106005325e+02 -2.045948607466e+03 5.870105520927e+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) PT5869.500S Mon Apr 24 17:21:57 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 -0.740011 0.389171 0.337945 0.315894 -0.693560 0.306506 -0.710048 0.405464 0.396692 0.305428 -0.748921 0.419298 -0.779212 0.405284 0.371349 -0.754713 0.412522 0.343628 -0.735788 0.399544 0.353528 -0.00000 -19.13073 -19.13011 -19.12562 -19.12347 -19.12133 -19.11404 -19.11308 -1.02883 -1.01906 -1.01541 -1.00956 -1.00672 -0.99691 -0.99144 -0.54802 -0.53951 -0.53146 -0.53039 -0.52691 -0.52291 -0.51946 -0.43498 -0.42475 -0.41180 -0.39487 -0.39335 -0.39094 -0.37178 -0.33095 -0.32939 -0.32544 -0.32276 -0.32207 -0.31642 -0.31352 0.00730 0.04538 0.04923 0.06305 0.07708 0.09482 0.10751 0.11410 0.11597 0.13620 0.14138 0.15049 0.15241 0.16129 0.16302 0.16923 0.17681 0.18884 0.19738 0.20689 0.20871 0.22256 0.22533 0.23616 0.23733 0.24341 0.26036 0.26260 0.26867 0.27096 0.27458 0.27770 0.28374 0.28933 0.32752 0.35184 0.37841 0.38788 0.41680 0.45109 0.46922 0.49004 0.50595 0.51739 0.52633 0.54893 0.55976 0.56562 0.56935 0.57692 0.59101 0.60406 0.62568 0.64698 0.66191 0.66762 0.91860 0.94198 0.95308 0.96742 0.97466 0.99602 1.01153 1.02462 1.03237 1.04466 1.04603 1.04867 1.05765 1.07689 1.08144 1.08548 1.09663 1.10707 1.11858 1.12535 1.14860 1.20840 1.24913 1.26100 1.26623 1.27616 1.28903 1.30227 1.30893 1.33294 1.34971 1.35466 1.36812 1.39017 1.40811 1.42750 1.43232 1.43706 1.46657 1.47528 1.51812 1.53924 1.55214 1.57864 1.60832 1.62371 1.63948 1.66247 1.67917 1.70820 1.74531 1.76674 1.77388 1.77851 1.82418 1.84026 2.01291 2.03102 2.03291 2.04301 2.05230 2.23787 2.24638 2.28332 2.30398 2.31232 2.34837 2.36914 2.40291 2.44587 2.55587 2.56633 2.57779 2.59286 2.60743 2.67572 2.70723 2.71570 2.72849 2.74163 2.76562 2.78206 2.81196 2.81567 3.06184 3.06863 3.07963 3.09166 3.10020 3.11448 3.12347 3.13475 3.13912 3.14621 3.16244 3.16999 3.19239 3.20647 3.28637 3.30921 3.31486 3.31994 3.32284 3.34837 3.37395 3.68648 3.70316 3.71020 3.72562 3.73173 3.73275 3.75586 3.89647 3.90542 3.91504 3.93051 3.93553 3.94039 3.95020 5.00320 5.00896 5.01451 5.03300 5.04016 5.05730 5.06935 5.33343 5.37635 5.38687 5.42033 5.44745 5.47682 5.49149 5.63793 5.65407 5.66169 5.67349 5.68126 5.72885 5.73251 49.87028 49.87812 49.89748 49.90568 49.92784 49.93391 49.96730 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 -0.723981 0.377135 0.339950 0.320902 -0.705342 0.311564 -0.710090 0.393074 0.395785 0.310000 -0.742725 0.405206 -0.780580 0.404985 0.376750 -0.739072 0.408631 0.343944 -0.750205 0.394758 0.369309 0.00000 7.57433972e-01 -1.64091297e-01 1.76941496e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9252 -0.4171 0.4497 2.0206 -46.8805 -39.8583 -53.4632 7.7009 0.0693 13.4847 -0.1465 6.8757 -6.7292 7.7009 0.0693 13.4847 -16.6372 -14.9823 11.5168 -12.7236 0.7596 -1.5184 34.6859 7.7930 -2.6650 4.3940 -852.9031 -443.1936 -444.0765 146.4270 -3.0139 -41.5189 91.5060 -1.0403 59.3849 -213.5085 -195.8202 -159.7365 2.7409 11.0666 18.3534 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3610131 5.248E-9 1.633E-5 -1.2527911,3.5332296,-2.2804385,0.0708517,-1.864176,-12.0737401 C01 [X(H14O7)] -0.5869577 0.1874856 0.5022652 0.000023661 0.000028486 0.000017694 -0.000017403 -0.000000503 -0.000035181 -0.000000069 -0.000016622 0.000011685 -0.000017651 -0.000020881 -0.000002189 0.000003080 -0.000003952 -0.000018987 0.000009984 0.000024572 0.000013583 0.000000188 -0.000006094 0.000017876 0.000005547 0.000000428 -0.000017894 -0.000018864 -0.000018399 0.000028857 -0.000016626 0.000020294 -0.000006056 -0.000021290 0.000007059 -0.000022735 0.000022737 0.000000927 -0.000006150 -0.000001716 0.000006516 0.000025418 -0.000011634 0.000006125 -0.000004640 0.000009181 -0.000027950 -0.000006308 -0.000006939 0.000006986 0.000034905 0.000032833 0.000001862 0.000003395 -0.000002686 -0.000000621 -0.000019883 0.000011470 -0.000023795 0.000000210 -0.000016566 0.000012209 0.000010521 0.000012763 0.000003354 -0.000024122 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:-.8418,1.7205,-.7339;-.1029,1.7332,-.0786;-.9293,2.6235,-1.0631;3.268,.8034,-1.3894;-2.6952,.4775,.8869;-3.2087,-.1517,.3651;-.1349,-2.4942,-.2278;-.213,-1.9656,.5961;-2.1492,.9699,.2349;.6782,-3.0039,-.1249;2.7927,.1404,-.8739;1.9903,-.0737,-1.4044;.3792,-.463,-2.0772;.1604,-1.1987,-1.4649;-.1144,.3038,-1.7269;-.4848,-.7797,1.9201;-1.343,-.3737,1.6535;-.6066,-1.1035,2.8211;1.1736,1.3338,1.0903;1.8211,.9299,.4751;.6958,.5777,1.4868; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF4 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:-.8418,1.7205,-.7339;-.1029,1.7332,-.0786;-.9293,2.6235,-1.0631;3.268,.8034,-1.3894;-2.6952,.4775,.8869;-3.2087,-.1517,.3651;-.1349,-2.4942,-.2278;-.213,-1.9656,.5961;-2.1492,.9699,.2349;.6782,-3.0039,-.1249;2.7927,.1404,-.8739;1.9903,-.0737,-1.4044;.3792,-.463,-2.0772;.1604,-1.1987,-1.4649;-.1144,.3038,-1.7269;-.4848,-.7797,1.9201;-1.343,-.3737,1.6535;-.6066,-1.1035,2.8211;1.1736,1.3338,1.0903;1.8211,.9299,.4751;.6958,.5777,1.4868; Optimization 7H2O-solo/ CONF4 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/CONF4/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 R23 1 1 1 1 2 4 5 5 5 7 7 7 8 11 11 12 13 13 16 16 16 19 19 2 3 9 15 19 11 6 9 17 8 10 14 16 12 20 13 14 15 17 18 21 20 21 0.9878 0.9651 1.792 1.8768 1.7763 0.965 0.9653 0.9827 1.7721 0.982 0.9651 1.8155 1.7981 0.9855 1.8403 1.7888 0.9818 0.9769 0.9862 0.9652 1.8504 0.9803 0.9783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 3 3 9 6 6 9 8 8 10 4 4 12 12 12 14 8 8 8 17 17 18 2 2 20 16 1 1 1 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 21 3 9 15 9 15 15 9 17 17 10 14 14 12 20 20 14 15 15 17 18 21 18 21 21 20 21 21 19 106.389 101.094 94.0588 120.676 124.1234 104.6311 105.2764 109.0674 95.9598 105.1823 101.5661 108.2129 105.2339 110.9093 93.3235 97.4265 98.5895 104.5912 101.7737 119.0271 102.4128 106.2941 100.9478 123.0436 98.8731 95.1326 104.9821 166.7578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 7 1 11 7 1 5 11 1 7 1 11 7 1 5 11 2 8 9 12 14 15 17 20 2 8 9 12 14 15 17 20 19 16 5 13 13 13 16 19 19 16 5 13 13 13 16 19 7 1 7 2 2 4 2 7 7 1 7 2 2 4 2 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 166.2932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.4428 171.7771 172.3389 176.8048 172.3331 169.123 174.2987 181.1989 176.9177 169.7779 187.5208 175.5858 170.3425 184.7658 188.0684 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 3 3 15 15 2 2 3 3 9 9 3 3 9 9 15 15 6 6 6 9 9 9 8 8 10 10 10 10 10 14 14 14 4 4 20 20 4 4 12 12 8 17 18 2 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 19 19 5 5 5 5 5 5 13 13 13 13 13 13 19 19 19 19 19 19 16 16 16 16 16 16 13 13 13 13 16 16 16 16 16 16 13 13 13 13 19 19 19 19 21 21 21 21 21 6 17 6 17 6 17 12 14 12 14 12 14 20 21 20 21 20 21 8 18 21 8 18 21 12 15 12 15 17 18 21 17 18 21 14 15 14 15 2 21 2 21 19 19 19 16 16 -140.8017 -31.4141 104.0945 -146.5179 -44.969 64.4186 -22.0306 75.9931 88.6585 -173.3178 -123.5162 -25.4925 -101.4205 153.3239 130.0451 24.7896 25.5735 -79.6821 31.363 -95.6086 134.7495 -75.5476 157.4808 27.8389 67.5675 -32.3891 -42.0624 -142.019 -178.9818 -63.2516 77.9222 68.9299 -175.3399 -34.1661 173.2067 -81.4571 -75.4993 29.8369 79.456 175.44 -26.9275 69.0566 71.2945 -33.5015 -151.3242 6.8715 -93.752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00030 0.00086 0.00120 0.00128 0.00198 0.00211 0.00262 0.00298 0.00346 0.00442 0.00517 0.00569 0.00622 0.00692 0.00772 0.00838 0.00901 0.00962 0.01003 0.01090 0.01153 0.01188 0.01215 0.01252 0.01309 0.01397 0.01469 0.01519 0.01613 0.01637 0.01702 0.01744 0.01919 0.02084 0.02131 0.03700 0.04178 0.04963 0.05177 0.05386 0.06179 0.06440 0.38620 0.42143 0.43081 0.43746 0.43849 0.44281 0.44867 0.46696 0.47101 0.52610 0.52645 0.52648 0.52673 0.52740 Angle between quadratic step and forces= 81.86 degrees. 1 2 3 0.00203651 0.00000415 0.00000000 0.00000428 0.00000091 0.00000091 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A40 A41 A42 A43 A44 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 1.86659 1.82377 3.38645 3.54658 3.35675 1.82361 1.82411 1.85703 3.34885 1.85569 1.82376 3.43079 3.39795 1.86234 3.47775 3.38038 1.85538 1.84603 1.86360 1.82391 3.49677 1.85243 1.84880 1.85684 1.76442 1.64164 2.10619 2.16636 1.82616 1.83742 1.90359 1.67481 1.83578 1.77266 1.88867 1.83668 1.93573 1.62880 1.70041 1.72071 1.82546 1.77629 2.07742 1.78744 1.85518 1.76187 2.14752 1.72566 1.66038 1.83228 2.91047 2.90236 2.97479 2.99808 3.00788 3.08583 3.00778 2.95175 3.04209 3.16252 3.08780 2.96318 3.27286 3.06455 2.97304 3.22477 3.28241 -2.45745 -0.54828 1.81679 -2.55722 -0.78486 1.12432 -0.38451 1.32633 1.54738 -3.02497 -2.15576 -0.44493 -1.77012 2.67601 2.26972 0.43266 0.44634 -1.39071 0.54739 -1.66868 2.35182 -1.31856 2.74856 0.48588 1.17928 -0.56530 -0.73413 -2.47870 -3.12382 -1.10395 1.36000 1.20305 -3.06026 -0.59631 3.02303 -1.42169 -1.31771 0.52075 1.38677 3.06201 -0.46997 1.20526 1.24432 -0.58471 -2.64111 0.11993 -1.63628 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 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 0.00001 0.00000 -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 -0.00000 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 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00004 0.00041 0.00113 0.00046 -0.00004 -0.00004 -0.00008 0.00006 0.00001 -0.00002 -0.00031 -0.00051 -0.00005 -0.00004 -0.00043 0.00001 -0.00011 -0.00006 -0.00004 0.00010 -0.00006 -0.00008 -0.00001 0.00036 -0.00027 -0.00018 0.00155 -0.00149 -0.00004 0.00082 -0.00004 -0.00018 -0.00058 -0.00399 -0.00003 0.00026 0.00034 0.00014 0.00009 0.00003 -0.00024 -0.00151 -0.00225 -0.00007 0.00036 0.00351 -0.00054 0.00033 0.00015 0.00003 0.00023 0.00149 -0.00016 -0.00054 0.00057 -0.00043 0.00080 0.00048 0.00010 0.00011 0.00029 0.00046 -0.00146 -0.00016 -0.00032 0.00009 0.00085 0.00172 0.00065 0.00152 0.00046 0.00132 -0.00147 -0.00136 -0.00139 -0.00129 -0.00165 -0.00155 -0.00058 -0.00076 -0.00048 -0.00066 0.00105 0.00087 0.00018 0.00236 -0.00200 0.00002 0.00220 -0.00217 0.00262 0.00259 0.00437 0.00435 -0.00766 -0.00867 -0.00765 -0.00300 -0.00401 -0.00300 0.00103 0.00105 0.00129 0.00131 -0.00090 -0.00064 -0.00105 -0.00080 0.00701 0.00774 0.00556 -0.00580 -0.00535 -0.00012 -0.00004 0.00041 0.00113 0.00046 -0.00004 -0.00004 -0.00008 0.00005 0.00001 -0.00002 -0.00031 -0.00051 -0.00005 -0.00004 -0.00043 0.00001 -0.00011 -0.00006 -0.00004 0.00010 -0.00006 -0.00008 -0.00001 0.00036 -0.00027 -0.00018 0.00155 -0.00149 -0.00004 0.00082 -0.00004 -0.00018 -0.00059 -0.00399 -0.00003 0.00026 0.00034 0.00014 0.00009 0.00003 -0.00024 -0.00151 -0.00225 -0.00007 0.00036 0.00351 -0.00054 0.00033 0.00015 0.00003 0.00023 0.00149 -0.00016 -0.00054 0.00057 -0.00043 0.00080 0.00048 0.00010 0.00011 0.00029 0.00046 -0.00146 -0.00016 -0.00032 0.00009 0.00085 0.00172 0.00065 0.00152 0.00046 0.00132 -0.00147 -0.00136 -0.00139 -0.00129 -0.00165 -0.00155 -0.00058 -0.00076 -0.00048 -0.00066 0.00105 0.00087 0.00018 0.00236 -0.00201 0.00002 0.00220 -0.00217 0.00262 0.00259 0.00437 0.00435 -0.00766 -0.00867 -0.00765 -0.00300 -0.00401 -0.00300 0.00103 0.00105 0.00129 0.00131 -0.00090 -0.00065 -0.00105 -0.00080 0.00701 0.00775 0.00556 -0.00580 -0.00535 1.86646 1.82373 3.38685 3.54771 3.35721 1.82357 1.82407 1.85694 3.34890 1.85570 1.82374 3.43048 3.39744 1.86230 3.47770 3.37995 1.85539 1.84592 1.86354 1.82387 3.49688 1.85237 1.84871 1.85683 1.76478 1.64136 2.10601 2.16792 1.82467 1.83738 1.90441 1.67477 1.83560 1.77208 1.88468 1.83665 1.93599 1.62914 1.70055 1.72080 1.82549 1.77605 2.07591 1.78519 1.85511 1.76223 2.15103 1.72512 1.66071 1.83244 2.91050 2.90260 2.97628 2.99791 3.00734 3.08640 3.00735 2.95256 3.04256 3.16262 3.08791 2.96347 3.27331 3.06309 2.97288 3.22446 3.28251 -2.45660 -0.54656 1.81745 -2.55570 -0.78440 1.12564 -0.38597 1.32497 1.54599 -3.02625 -2.15742 -0.44648 -1.77070 2.67525 2.26924 0.43200 0.44739 -1.38985 0.54757 -1.66633 2.34982 -1.31853 2.75075 0.48371 1.18189 -0.56270 -0.72975 -2.47435 -3.13148 -1.11262 1.35235 1.20005 -3.06427 -0.59931 3.02406 -1.42064 -1.31642 0.52206 1.38587 3.06136 -0.47103 1.20446 1.25134 -0.57697 -2.63555 0.11413 -1.64163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.010384 0.002036 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.691733e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.0760695515 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) -0.0182347986 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987756 0.000000 0.965099 1.563659 0.000000 4.261611 3.734414 4.586575 0.000000 2.758133 3.037884 3.395067 6.391190 0.000000 3.211725 3.659964 3.864863 6.777768 0.965276 0.000000 4.303509 4.230182 5.245982 4.878892 4.077837 3.909921 0.000000 3.968889 3.761448 4.932173 4.871060 3.494919 3.509678 0.981989 0.000000 1.792032 2.206409 2.430536 5.657944 0.982698 1.548324 4.033832 3.535059 0.000000 5.000193 4.801328 5.927278 4.775196 4.952112 4.845940 0.965094 1.546643 4.890284 0.000000 3.965577 3.399096 4.478250 0.965013 5.773253 6.134886 3.991181 3.953531 5.132221 3.862563 0.000000 3.419024 3.066669 3.989448 1.549923 5.244774 5.492428 3.429233 3.526447 4.572966 3.456167 0.985508 0.000000 2.839540 3.008374 3.502444 3.228398 4.372866 4.351382 2.794695 3.123274 3.713699 3.218249 2.763562 1.788819 0.000000 3.171823 3.253799 3.994749 3.697551 4.061346 3.974373 1.815496 2.230520 3.595280 2.307094 3.011947 2.148925 0.981827 0.000000 1.876771 2.181824 2.546733 3.435733 3.677301 3.762797 3.174358 3.249007 2.903914 3.759721 3.034038 2.162438 0.976874 1.549682 0.000000 3.663705 3.233456 4.547470 5.248091 2.744793 3.198752 2.770451 1.798117 2.944753 3.237529 4.403940 4.204397 4.101833 3.471303 3.822521 0.000000 3.215137 2.996176 4.066309 5.648611 1.772134 2.278126 3.081517 2.220230 2.113714 3.763815 4.874047 4.533467 4.110025 3.558855 3.660030 0.986175 0.000000 4.546339 4.087660 5.392833 6.031408 3.256178 3.702495 3.384158 2.418466 3.656142 3.733817 5.172613 5.065573 5.037421 4.355156 4.786153 0.965170 1.561474 0.000000 2.745800 1.776318 3.274618 3.288899 3.967604 4.683661 4.254787 3.612887 3.450405 4.531904 2.811340 2.978598 3.727315 3.737556 3.264436 2.811685 3.092908 3.479276 0.000000 3.029451 2.157172 3.577552 2.363420 4.557466 5.145868 4.005523 3.540619 3.977726 4.140197 1.840343 2.137377 3.245483 3.324482 2.997735 3.213687 3.619342 3.941145 0.980265 0.000000 2.932900 2.103187 3.650820 3.865194 3.445045 4.127318 3.614758 2.843882 3.132906 3.927597 3.187623 3.234096 3.726300 3.486360 3.325522 1.850412 2.256034 2.510631 0.978341 1.553681 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:.4388,-1.7879,-.9388;.0974,-1.7432,-.013;.3745,-2.7123,-1.2084;-3.5071,-.842,.3639;2.8183,-.4731,-.4735;3.0146,.1103,-1.2172;-.0109,2.4635,-.4452;.4553,1.9899,.2777;2.0369,-.998,-.7555;-.6868,2.9937,-.0053;-2.855,-.1547,.5476;-2.4018,.0088,-.3121;-1.3058,.3227,-1.6905;-.8352,1.0936,-1.3055;-.6934,-.4278,-1.5638;1.3387,.8906,1.3933;1.9755,.4521,.7812;1.8666,1.2718,2.1057;-.4818,-1.2431,1.5901;-1.3493,-.8696,1.3277;.1148,-.471,1.6617; 1.3259311 0.9658303 0.8653575 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= 2.38D-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 -535.361013094267 -535.361013094 1 5.335106019228e+02 -2.045948626155e+03 5.870105693913e+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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.96D+01 1.41D+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= 1.17D+00 1.56D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.18D-02 1.26D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.02D-05 6.14D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.19D-08 1.95D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.68D-11 6.00D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.44D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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. 77.323 0.591 75.539 -0.912 1.271 74.656 71.518 0.942 70.633 -0.661 1.526 69.322 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1780.100S Mon Apr 24 17:25:40 2023 -19.13073 -19.13011 -19.12562 -19.12347 -19.12133 -19.11404 -19.11308 -1.02883 -1.01906 -1.01541 -1.00956 -1.00672 -0.99691 -0.99144 -0.54802 -0.53951 -0.53146 -0.53039 -0.52691 -0.52291 -0.51946 -0.43498 -0.42475 -0.41180 -0.39487 -0.39335 -0.39094 -0.37178 -0.33095 -0.32939 -0.32544 -0.32276 -0.32207 -0.31642 -0.31352 0.00730 0.04538 0.04923 0.06305 0.07708 0.09482 0.10751 0.11410 0.11597 0.13620 0.14138 0.15049 0.15241 0.16129 0.16302 0.16923 0.17681 0.18884 0.19738 0.20689 0.20871 0.22256 0.22533 0.23616 0.23733 0.24341 0.26036 0.26260 0.26867 0.27096 0.27458 0.27770 0.28374 0.28933 0.32752 0.35184 0.37841 0.38788 0.41680 0.45109 0.46922 0.49004 0.50595 0.51739 0.52633 0.54893 0.55976 0.56562 0.56935 0.57692 0.59101 0.60406 0.62568 0.64698 0.66191 0.66762 0.91860 0.94198 0.95308 0.96742 0.97466 0.99602 1.01153 1.02462 1.03237 1.04466 1.04603 1.04867 1.05765 1.07689 1.08144 1.08548 1.09663 1.10707 1.11858 1.12535 1.14860 1.20840 1.24913 1.26100 1.26623 1.27616 1.28903 1.30227 1.30893 1.33294 1.34971 1.35466 1.36812 1.39017 1.40811 1.42750 1.43232 1.43706 1.46657 1.47528 1.51812 1.53924 1.55214 1.57864 1.60832 1.62371 1.63948 1.66247 1.67917 1.70820 1.74531 1.76674 1.77388 1.77851 1.82418 1.84026 2.01291 2.03102 2.03291 2.04301 2.05230 2.23787 2.24638 2.28332 2.30398 2.31232 2.34837 2.36914 2.40291 2.44587 2.55587 2.56633 2.57779 2.59286 2.60743 2.67572 2.70723 2.71570 2.72849 2.74163 2.76562 2.78206 2.81196 2.81567 3.06184 3.06863 3.07963 3.09166 3.10020 3.11448 3.12347 3.13475 3.13912 3.14621 3.16244 3.16999 3.19239 3.20647 3.28637 3.30921 3.31486 3.31994 3.32284 3.34837 3.37395 3.68648 3.70316 3.71020 3.72562 3.73173 3.73275 3.75586 3.89647 3.90542 3.91504 3.93051 3.93553 3.94039 3.95020 5.00320 5.00896 5.01451 5.03300 5.04016 5.05730 5.06935 5.33343 5.37635 5.38687 5.42033 5.44745 5.47682 5.49149 5.63793 5.65407 5.66169 5.67349 5.68126 5.72885 5.73251 49.87028 49.87812 49.89748 49.90568 49.92784 49.93391 49.96730 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 -0.723981 0.377135 0.339950 0.320902 -0.705342 0.311564 -0.710090 0.393074 0.395785 0.310000 -0.742725 0.405206 -0.780580 0.404985 0.376750 -0.739072 0.408631 0.343944 -0.750205 0.394758 0.369309 -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 -0.006895 0.002007 -0.007016 -0.016618 0.001155 0.013503 0.013863 -0.00000 7.57434062e-01 -1.64091303e-01 1.76941634e-01 7.73231965e+01 5.90545388e-01 7.55387906e+01 -9.12215936e-01 1.27124584e+00 7.46558242e+01 -18.1313 -8.1924 0.0006 0.0007 0.0011 6.0836 33.7766 40.7254 48.6590 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 31.6779 40.3790 48.5602 58.9196 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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:-.8418,1.7205,-.7339;-.1029,1.7332,-.0786;-.9293,2.6235,-1.0631;3.268,.8034,-1.3894;-2.6952,.4775,.8869;-3.2087,-.1517,.3651;-.1349,-2.4942,-.2278;-.213,-1.9656,.5961;-2.1492,.9699,.2349;.6782,-3.0039,-.1249;2.7927,.1404,-.8739;1.9903,-.0737,-1.4044;.3792,-.463,-2.0772;.1604,-1.1987,-1.4649;-.1144,.3038,-1.7269;-.4848,-.7797,1.9201;-1.343,-.3737,1.6535;-.6066,-1.1035,2.8211;1.1736,1.3338,1.0903;1.8211,.9299,.4751;.6958,.5777,1.4868; 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:-.8418,1.7205,-.7339;-.1029,1.7332,-.0786;-.9293,2.6235,-1.0631;3.268,.8034,-1.3894;-2.6952,.4775,.8869;-3.2087,-.1517,.3651;-.1349,-2.4942,-.2278;-.213,-1.9656,.5961;-2.1492,.9699,.2349;.6782,-3.0039,-.1249;2.7927,.1404,-.8739;1.9903,-.0737,-1.4044;.3792,-.463,-2.0772;.1604,-1.1987,-1.4649;-.1144,.3038,-1.7269;-.4848,-.7797,1.9201;-1.343,-.3737,1.6535;-.6066,-1.1035,2.8211;1.1736,1.3338,1.0903;1.8211,.9299,.4751;.6958,.5777,1.4868; 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/ CONF4 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 35 390.0760695515 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) -0.0182347986 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987756 0.000000 0.965099 1.563659 0.000000 4.261611 3.734414 4.586575 0.000000 2.758133 3.037884 3.395067 6.391190 0.000000 3.211725 3.659964 3.864863 6.777768 0.965276 0.000000 4.303509 4.230182 5.245982 4.878892 4.077837 3.909921 0.000000 3.968889 3.761448 4.932173 4.871060 3.494919 3.509678 0.981989 0.000000 1.792032 2.206409 2.430536 5.657944 0.982698 1.548324 4.033832 3.535059 0.000000 5.000193 4.801328 5.927278 4.775196 4.952112 4.845940 0.965094 1.546643 4.890284 0.000000 3.965577 3.399096 4.478250 0.965013 5.773253 6.134886 3.991181 3.953531 5.132221 3.862563 0.000000 3.419024 3.066669 3.989448 1.549923 5.244774 5.492428 3.429233 3.526447 4.572966 3.456167 0.985508 0.000000 2.839540 3.008374 3.502444 3.228398 4.372866 4.351382 2.794695 3.123274 3.713699 3.218249 2.763562 1.788819 0.000000 3.171823 3.253799 3.994749 3.697551 4.061346 3.974373 1.815496 2.230520 3.595280 2.307094 3.011947 2.148925 0.981827 0.000000 1.876771 2.181824 2.546733 3.435733 3.677301 3.762797 3.174358 3.249007 2.903914 3.759721 3.034038 2.162438 0.976874 1.549682 0.000000 3.663705 3.233456 4.547470 5.248091 2.744793 3.198752 2.770451 1.798117 2.944753 3.237529 4.403940 4.204397 4.101833 3.471303 3.822521 0.000000 3.215137 2.996176 4.066309 5.648611 1.772134 2.278126 3.081517 2.220230 2.113714 3.763815 4.874047 4.533467 4.110025 3.558855 3.660030 0.986175 0.000000 4.546339 4.087660 5.392833 6.031408 3.256178 3.702495 3.384158 2.418466 3.656142 3.733817 5.172613 5.065573 5.037421 4.355156 4.786153 0.965170 1.561474 0.000000 2.745800 1.776318 3.274618 3.288899 3.967604 4.683661 4.254787 3.612887 3.450405 4.531904 2.811340 2.978598 3.727315 3.737556 3.264436 2.811685 3.092908 3.479276 0.000000 3.029451 2.157172 3.577552 2.363420 4.557466 5.145868 4.005523 3.540619 3.977726 4.140197 1.840343 2.137377 3.245483 3.324482 2.997735 3.213687 3.619342 3.941145 0.980265 0.000000 2.932900 2.103187 3.650820 3.865194 3.445045 4.127318 3.614758 2.843882 3.132906 3.927597 3.187623 3.234096 3.726300 3.486360 3.325522 1.850412 2.256034 2.510631 0.978341 1.553681 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:.4388,-1.7879,-.9388;.0974,-1.7432,-.013;.3745,-2.7123,-1.2084;-3.5071,-.842,.3639;2.8183,-.4731,-.4735;3.0146,.1103,-1.2172;-.0109,2.4635,-.4452;.4553,1.9899,.2777;2.0369,-.998,-.7555;-.6868,2.9937,-.0053;-2.855,-.1547,.5476;-2.4018,.0088,-.3121;-1.3058,.3227,-1.6905;-.8352,1.0936,-1.3055;-.6934,-.4278,-1.5638;1.3387,.8906,1.3933;1.9755,.4521,.7812;1.8666,1.2718,2.1057;-.4818,-1.2431,1.5901;-1.3493,-.8696,1.3277;.1148,-.471,1.6617; 1.3259311 0.9658303 0.8653575 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= 2.38D-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 -535.361013094260 -535.361013094 1 5.335105998936e+02 -2.045948625540e+03 5.870105708060e+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. PT38.700S Mon Apr 24 17:25:45 2023 -19.13073 -19.13011 -19.12562 -19.12347 -19.12133 -19.11404 -19.11308 -1.02883 -1.01906 -1.01541 -1.00956 -1.00672 -0.99691 -0.99144 -0.54802 -0.53951 -0.53146 -0.53039 -0.52691 -0.52291 -0.51946 -0.43498 -0.42475 -0.41180 -0.39487 -0.39335 -0.39094 -0.37178 -0.33095 -0.32939 -0.32544 -0.32276 -0.32207 -0.31642 -0.31352 0.00730 0.04538 0.04923 0.06305 0.07708 0.09482 0.10751 0.11410 0.11597 0.13620 0.14138 0.15049 0.15241 0.16129 0.16302 0.16923 0.17681 0.18884 0.19738 0.20689 0.20871 0.22256 0.22533 0.23616 0.23733 0.24341 0.26036 0.26260 0.26867 0.27096 0.27458 0.27770 0.28374 0.28933 0.32752 0.35184 0.37841 0.38788 0.41680 0.45109 0.46922 0.49004 0.50595 0.51739 0.52633 0.54893 0.55976 0.56562 0.56935 0.57692 0.59101 0.60406 0.62568 0.64698 0.66191 0.66762 0.91860 0.94198 0.95308 0.96742 0.97466 0.99602 1.01153 1.02462 1.03237 1.04466 1.04603 1.04867 1.05766 1.07689 1.08144 1.08548 1.09663 1.10707 1.11858 1.12535 1.14860 1.20840 1.24913 1.26100 1.26623 1.27616 1.28903 1.30227 1.30893 1.33294 1.34971 1.35466 1.36812 1.39017 1.40811 1.42750 1.43232 1.43706 1.46657 1.47528 1.51812 1.53924 1.55214 1.57864 1.60832 1.62371 1.63948 1.66247 1.67917 1.70820 1.74531 1.76674 1.77388 1.77851 1.82418 1.84026 2.01291 2.03102 2.03291 2.04301 2.05230 2.23787 2.24638 2.28332 2.30398 2.31232 2.34837 2.36914 2.40291 2.44587 2.55587 2.56633 2.57779 2.59286 2.60743 2.67572 2.70723 2.71570 2.72849 2.74163 2.76562 2.78206 2.81196 2.81567 3.06184 3.06863 3.07963 3.09166 3.10020 3.11448 3.12347 3.13475 3.13912 3.14621 3.16244 3.16999 3.19239 3.20647 3.28637 3.30921 3.31486 3.31994 3.32284 3.34837 3.37395 3.68648 3.70316 3.71020 3.72562 3.73173 3.73275 3.75586 3.89647 3.90542 3.91504 3.93051 3.93553 3.94039 3.95020 5.00320 5.00896 5.01451 5.03300 5.04016 5.05730 5.06935 5.33343 5.37635 5.38687 5.42033 5.44745 5.47682 5.49149 5.63793 5.65407 5.66169 5.67349 5.68126 5.72885 5.73251 49.87028 49.87812 49.89748 49.90568 49.92784 49.93391 49.96730 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 -0.723981 0.377135 0.339950 0.320902 -0.705342 0.311564 -0.710090 0.393074 0.395785 0.310000 -0.742725 0.405206 -0.780580 0.404985 0.376750 -0.739072 0.408631 0.343944 -0.750205 0.394758 0.369309 -0.00000 1.9252 -0.4171 0.4497 2.0206 -46.8805 -39.8583 -53.4632 7.7009 0.0693 13.4847 -0.1465 6.8757 -6.7292 7.7009 0.0693 13.4847 -16.6372 -14.9823 11.5168 -12.7236 0.7596 -1.5184 34.6859 7.7930 -2.6650 4.3940 -852.9031 -443.1937 -444.0765 146.4270 -3.0139 -41.5189 91.5060 -1.0403 59.3849 -213.5085 -195.8202 -159.7365 2.7409 11.0666 18.3534 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3610131 RMSD=8.806e-10 Dipole=-0.5869577,0.1874855,0.5022651 Quadrupole=-1.2527912,3.5332293,-2.280438,0.0708518,-1.8641761,-12.0737401 PG=C01 [X(H14O7)] 0 -0.8417926885 1.7205358076 -0.7339408189 0 -0.102897177 1.7331979655 -0.0785514539 0 -0.9292920208 2.62352282 -1.0631439952 0 3.2680361145 0.8034417065 -1.3893573819 0 -2.6951546114 0.4774844415 0.8869142282 0 -3.2086653411 -0.1516571529 0.3651425695 0 -0.1348620115 -2.4942298831 -0.2277924867 0 -0.2129933093 -1.9656182823 0.5960810902 0 -2.1492062381 0.9698957007 0.2348666987 0 0.6781628378 -3.0039470248 -0.1249035918 0 2.7926993306 0.1404444 -0.8738574959 0 1.9903031961 -0.0737311095 -1.4044383717 0 0.3791750131 -0.4630186935 -2.0771891325 0 0.1603577802 -1.1986857521 -1.4649002068 0 -0.1143707402 0.3037800468 -1.7268809133 0 -0.4847637498 -0.7797285369 1.9201019223 0 -1.3430308946 -0.37369599 1.6535391601 0 -0.606641575 -1.1035360665 2.8211283148 0 1.1735993833 1.3337781433 1.0903477871 0 1.8210600393 0.9298894323 0.4750522794 0 0.6957801382 0.5776904747 1.4867965109 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:-.8418,1.7205,-.7339;-.1029,1.7332,-.0786;-.9293,2.6235,-1.0631;3.268,.8034,-1.3894;-2.6952,.4775,.8869;-3.2087,-.1517,.3651;-.1349,-2.4942,-.2278;-.213,-1.9656,.5961;-2.1492,.9699,.2349;.6782,-3.0039,-.1249;2.7927,.1404,-.8739;1.9903,-.0737,-1.4044;.3792,-.463,-2.0772;.1604,-1.1987,-1.4649;-.1144,.3038,-1.7269;-.4848,-.7797,1.9201;-1.343,-.3737,1.6535;-.6066,-1.1035,2.8211;1.1736,1.3338,1.0903;1.8211,.9299,.4751;.6958,.5777,1.4868; 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/ CONF4 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 35 390.0760695515 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) -0.0182347986 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987756 0.000000 0.965099 1.563659 0.000000 4.261611 3.734414 4.586575 0.000000 2.758133 3.037884 3.395067 6.391190 0.000000 3.211725 3.659964 3.864863 6.777768 0.965276 0.000000 4.303509 4.230182 5.245982 4.878892 4.077837 3.909921 0.000000 3.968889 3.761448 4.932173 4.871060 3.494919 3.509678 0.981989 0.000000 1.792032 2.206409 2.430536 5.657944 0.982698 1.548324 4.033832 3.535059 0.000000 5.000193 4.801328 5.927278 4.775196 4.952112 4.845940 0.965094 1.546643 4.890284 0.000000 3.965577 3.399096 4.478250 0.965013 5.773253 6.134886 3.991181 3.953531 5.132221 3.862563 0.000000 3.419024 3.066669 3.989448 1.549923 5.244774 5.492428 3.429233 3.526447 4.572966 3.456167 0.985508 0.000000 2.839540 3.008374 3.502444 3.228398 4.372866 4.351382 2.794695 3.123274 3.713699 3.218249 2.763562 1.788819 0.000000 3.171823 3.253799 3.994749 3.697551 4.061346 3.974373 1.815496 2.230520 3.595280 2.307094 3.011947 2.148925 0.981827 0.000000 1.876771 2.181824 2.546733 3.435733 3.677301 3.762797 3.174358 3.249007 2.903914 3.759721 3.034038 2.162438 0.976874 1.549682 0.000000 3.663705 3.233456 4.547470 5.248091 2.744793 3.198752 2.770451 1.798117 2.944753 3.237529 4.403940 4.204397 4.101833 3.471303 3.822521 0.000000 3.215137 2.996176 4.066309 5.648611 1.772134 2.278126 3.081517 2.220230 2.113714 3.763815 4.874047 4.533467 4.110025 3.558855 3.660030 0.986175 0.000000 4.546339 4.087660 5.392833 6.031408 3.256178 3.702495 3.384158 2.418466 3.656142 3.733817 5.172613 5.065573 5.037421 4.355156 4.786153 0.965170 1.561474 0.000000 2.745800 1.776318 3.274618 3.288899 3.967604 4.683661 4.254787 3.612887 3.450405 4.531904 2.811340 2.978598 3.727315 3.737556 3.264436 2.811685 3.092908 3.479276 0.000000 3.029451 2.157172 3.577552 2.363420 4.557466 5.145868 4.005523 3.540619 3.977726 4.140197 1.840343 2.137377 3.245483 3.324482 2.997735 3.213687 3.619342 3.941145 0.980265 0.000000 2.932900 2.103187 3.650820 3.865194 3.445045 4.127318 3.614758 2.843882 3.132906 3.927597 3.187623 3.234096 3.726300 3.486360 3.325522 1.850412 2.256034 2.510631 0.978341 1.553681 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:.4388,-1.7879,-.9388;.0974,-1.7432,-.013;.3745,-2.7123,-1.2084;-3.5071,-.842,.3639;2.8183,-.4731,-.4735;3.0146,.1103,-1.2172;-.0109,2.4635,-.4452;.4553,1.9899,.2777;2.0369,-.998,-.7555;-.6868,2.9937,-.0053;-2.855,-.1547,.5476;-2.4018,.0088,-.3121;-1.3058,.3227,-1.6905;-.8352,1.0936,-1.3055;-.6934,-.4278,-1.5638;1.3387,.8906,1.3933;1.9755,.4521,.7812;1.8666,1.2718,2.1057;-.4818,-1.2431,1.5901;-1.3493,-.8696,1.3277;.1148,-.471,1.6617; 1.3259311 0.9658303 0.8653575 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= 2.38D-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 -535.361013094261 -535.361013094 1 5.335105998936e+02 -2.045948625540e+03 5.870105708060e+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 7.8282 158.38 0.0298 0.000 35 36 0.68696 -535.073331055 2 Singlet-A 7.9223 156.50 0.0840 0.000 34 36 0.69097 3 Singlet-A 8.0006 154.97 0.0155 0.000 32 36 -0.24521 33 36 0.62928 4 Singlet-A 8.0766 153.51 0.0798 0.000 31 36 0.17698 32 36 0.59691 32 37 -0.13421 33 36 0.24175 5 Singlet-A 8.0931 153.20 0.0284 0.000 31 36 0.64095 31 37 0.15009 32 36 -0.17586 6 Singlet-A 8.2126 150.97 0.1241 0.000 29 36 0.11004 30 36 0.66383 30 38 -0.11696 31 36 -0.10063 7 Singlet-A 8.2483 150.32 0.1771 0.000 29 36 0.66738 30 36 -0.10606 8 Singlet-A 8.8919 139.44 0.0202 0.000 32 36 0.14013 32 37 0.23101 32 40 0.10432 33 37 0.14042 34 37 -0.28175 35 37 0.50924 9 Singlet-A 9.0046 137.69 0.0201 0.000 32 37 0.11680 32 38 -0.10232 33 38 0.10314 34 37 -0.37223 35 37 -0.31312 35 38 0.41504 35 39 0.11827 10 Singlet-A 9.0262 137.36 0.0269 0.000 32 38 -0.11672 33 36 -0.10315 33 37 -0.12339 34 37 0.37396 34 38 0.14689 35 37 0.26227 35 38 0.44091 11 Singlet-A 9.0930 136.35 0.0090 0.000 32 37 0.41156 33 37 0.32775 34 37 0.28862 34 38 0.20661 35 37 -0.17644 12 Singlet-A 9.1435 135.60 0.0220 0.000 32 38 -0.20949 33 37 -0.22793 33 38 0.39603 34 37 -0.10918 34 38 0.27535 35 38 -0.27530 13 Singlet-A 9.1705 135.20 0.0158 0.000 28 36 -0.10165 32 37 -0.17435 32 38 0.21338 33 38 -0.19129 34 37 -0.12535 34 38 0.55435 14 Singlet-A 9.1965 134.82 0.0157 0.000 31 36 -0.17837 31 37 0.54286 31 38 -0.14343 31 40 -0.19632 32 37 -0.16417 33 37 0.16306 15 Singlet-A 9.2503 134.03 0.0149 0.000 28 36 -0.17819 29 37 -0.19828 30 38 -0.19209 31 37 -0.15768 31 38 0.10974 32 37 -0.27004 33 37 0.38553 33 38 0.20853 33 39 -0.11726 34 38 -0.10882 16 Singlet-A 9.2878 133.49 0.0187 0.000 28 36 -0.15846 29 37 -0.12024 29 38 -0.12204 30 36 0.13050 30 37 0.10171 30 38 0.54500 30 40 -0.15991 33 38 0.16314 17 Singlet-A 9.3333 132.84 0.0109 0.000 28 36 0.42466 29 37 -0.33514 29 38 -0.25433 29 39 0.12627 30 37 -0.22019 18 Singlet-A 9.3621 132.43 0.0006 0.000 28 36 -0.11614 29 37 -0.11784 29 38 -0.13789 30 38 -0.19912 31 37 0.22183 31 38 0.27488 32 37 0.18407 32 38 0.28598 33 37 -0.25765 33 38 0.14696 33 39 -0.12800 19 Singlet-A 9.4036 131.85 0.0072 0.000 28 36 0.19499 29 37 0.14270 31 37 -0.11059 31 38 -0.21066 32 37 -0.16529 32 38 0.42917 33 38 0.34037 34 39 0.10271 20 Singlet-A 9.4367 131.39 0.0154 0.000 28 36 0.16165 29 37 0.16659 31 38 0.45664 35 39 0.42921 PT1827.800S Mon Apr 24 17:29:35 2023 -19.13073 -19.13011 -19.12562 -19.12347 -19.12133 -19.11404 -19.11308 -1.02883 -1.01906 -1.01541 -1.00956 -1.00672 -0.99691 -0.99144 -0.54802 -0.53951 -0.53146 -0.53039 -0.52691 -0.52291 -0.51946 -0.43498 -0.42475 -0.41180 -0.39487 -0.39335 -0.39094 -0.37178 -0.33095 -0.32939 -0.32544 -0.32276 -0.32207 -0.31642 -0.31352 0.00730 0.04538 0.04923 0.06305 0.07708 0.09482 0.10751 0.11410 0.11597 0.13620 0.14138 0.15049 0.15241 0.16129 0.16302 0.16923 0.17681 0.18884 0.19738 0.20689 0.20871 0.22256 0.22533 0.23616 0.23733 0.24341 0.26036 0.26260 0.26867 0.27096 0.27458 0.27770 0.28374 0.28933 0.32752 0.35184 0.37841 0.38788 0.41680 0.45109 0.46922 0.49004 0.50595 0.51739 0.52633 0.54893 0.55976 0.56562 0.56935 0.57692 0.59101 0.60406 0.62568 0.64698 0.66191 0.66762 0.91860 0.94198 0.95308 0.96742 0.97466 0.99602 1.01153 1.02462 1.03237 1.04466 1.04603 1.04867 1.05766 1.07689 1.08144 1.08548 1.09663 1.10707 1.11858 1.12535 1.14860 1.20840 1.24913 1.26100 1.26623 1.27616 1.28903 1.30227 1.30893 1.33294 1.34971 1.35466 1.36812 1.39017 1.40811 1.42750 1.43232 1.43706 1.46657 1.47528 1.51812 1.53924 1.55214 1.57864 1.60832 1.62371 1.63948 1.66247 1.67917 1.70820 1.74531 1.76674 1.77388 1.77851 1.82418 1.84026 2.01291 2.03102 2.03291 2.04301 2.05230 2.23787 2.24638 2.28332 2.30398 2.31232 2.34837 2.36914 2.40291 2.44587 2.55587 2.56633 2.57779 2.59286 2.60743 2.67572 2.70723 2.71570 2.72849 2.74163 2.76562 2.78206 2.81196 2.81567 3.06184 3.06863 3.07963 3.09166 3.10020 3.11448 3.12347 3.13475 3.13912 3.14621 3.16244 3.16999 3.19239 3.20647 3.28637 3.30921 3.31486 3.31994 3.32284 3.34837 3.37395 3.68648 3.70316 3.71020 3.72562 3.73173 3.73275 3.75586 3.89647 3.90542 3.91504 3.93051 3.93553 3.94039 3.95020 5.00320 5.00896 5.01451 5.03300 5.04016 5.05730 5.06935 5.33343 5.37635 5.38687 5.42033 5.44745 5.47682 5.49149 5.63793 5.65407 5.66169 5.67349 5.68126 5.72885 5.73251 49.87028 49.87812 49.89748 49.90568 49.92784 49.93391 49.96730 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 -0.723981 0.377135 0.339950 0.320902 -0.705342 0.311564 -0.710090 0.393074 0.395785 0.310000 -0.742725 0.405206 -0.780580 0.404985 0.376750 -0.739072 0.408631 0.343944 -0.750205 0.394758 0.369309 -0.00000 1.9252 -0.4171 0.4497 2.0206 -46.8805 -39.8583 -53.4632 7.7009 0.0693 13.4847 -0.1465 6.8757 -6.7292 7.7009 0.0693 13.4847 -16.6372 -14.9823 11.5168 -12.7236 0.7596 -1.5184 34.6859 7.7930 -2.6650 4.3940 -852.9031 -443.1937 -444.0765 146.4270 -3.0139 -41.5189 91.5060 -1.0403 59.3849 -213.5085 -195.8202 -159.7365 2.7409 11.0666 18.3534 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3610131 RMSD=8.806e-10 PG=C01 [X(H14O7)] 0 -0.8417926885 1.7205358076 -0.7339408189 0 -0.102897177 1.7331979655 -0.0785514539 0 -0.9292920208 2.62352282 -1.0631439952 0 3.2680361145 0.8034417065 -1.3893573819 0 -2.6951546114 0.4774844415 0.8869142282 0 -3.2086653411 -0.1516571529 0.3651425695 0 -0.1348620115 -2.4942298831 -0.2277924867 0 -0.2129933093 -1.9656182823 0.5960810902 0 -2.1492062381 0.9698957007 0.2348666987 0 0.6781628378 -3.0039470248 -0.1249035918 0 2.7926993306 0.1404444 -0.8738574959 0 1.9903031961 -0.0737311095 -1.4044383717 0 0.3791750131 -0.4630186935 -2.0771891325 0 0.1603577802 -1.1986857521 -1.4649002068 0 -0.1143707402 0.3037800468 -1.7268809133 0 -0.4847637498 -0.7797285369 1.9201019223 0 -1.3430308946 -0.37369599 1.6535391601 0 -0.606641575 -1.1035360665 2.8211283148 0 1.1735993833 1.3337781433 1.0903477871 0 1.8210600393 0.9298894323 0.4750522794 0 0.6957801382 0.5776904747 1.4867965109 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:-.8418,1.7205,-.7339;-.1029,1.7332,-.0786;-.9293,2.6235,-1.0631;3.268,.8034,-1.3894;-2.6952,.4775,.8869;-3.2087,-.1517,.3651;-.1349,-2.4942,-.2278;-.213,-1.9656,.5961;-2.1492,.9699,.2349;.6782,-3.0039,-.1249;2.7927,.1404,-.8739;1.9903,-.0737,-1.4044;.3792,-.463,-2.0772;.1604,-1.1987,-1.4649;-.1144,.3038,-1.7269;-.4848,-.7797,1.9201;-1.343,-.3737,1.6535;-.6066,-1.1035,2.8211;1.1736,1.3338,1.0903;1.8211,.9299,.4751;.6958,.5777,1.4868; 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/ CONF4 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 35 390.0760695515 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) -0.0182347986 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987756 0.000000 0.965099 1.563659 0.000000 4.261611 3.734414 4.586575 0.000000 2.758133 3.037884 3.395067 6.391190 0.000000 3.211725 3.659964 3.864863 6.777768 0.965276 0.000000 4.303509 4.230182 5.245982 4.878892 4.077837 3.909921 0.000000 3.968889 3.761448 4.932173 4.871060 3.494919 3.509678 0.981989 0.000000 1.792032 2.206409 2.430536 5.657944 0.982698 1.548324 4.033832 3.535059 0.000000 5.000193 4.801328 5.927278 4.775196 4.952112 4.845940 0.965094 1.546643 4.890284 0.000000 3.965577 3.399096 4.478250 0.965013 5.773253 6.134886 3.991181 3.953531 5.132221 3.862563 0.000000 3.419024 3.066669 3.989448 1.549923 5.244774 5.492428 3.429233 3.526447 4.572966 3.456167 0.985508 0.000000 2.839540 3.008374 3.502444 3.228398 4.372866 4.351382 2.794695 3.123274 3.713699 3.218249 2.763562 1.788819 0.000000 3.171823 3.253799 3.994749 3.697551 4.061346 3.974373 1.815496 2.230520 3.595280 2.307094 3.011947 2.148925 0.981827 0.000000 1.876771 2.181824 2.546733 3.435733 3.677301 3.762797 3.174358 3.249007 2.903914 3.759721 3.034038 2.162438 0.976874 1.549682 0.000000 3.663705 3.233456 4.547470 5.248091 2.744793 3.198752 2.770451 1.798117 2.944753 3.237529 4.403940 4.204397 4.101833 3.471303 3.822521 0.000000 3.215137 2.996176 4.066309 5.648611 1.772134 2.278126 3.081517 2.220230 2.113714 3.763815 4.874047 4.533467 4.110025 3.558855 3.660030 0.986175 0.000000 4.546339 4.087660 5.392833 6.031408 3.256178 3.702495 3.384158 2.418466 3.656142 3.733817 5.172613 5.065573 5.037421 4.355156 4.786153 0.965170 1.561474 0.000000 2.745800 1.776318 3.274618 3.288899 3.967604 4.683661 4.254787 3.612887 3.450405 4.531904 2.811340 2.978598 3.727315 3.737556 3.264436 2.811685 3.092908 3.479276 0.000000 3.029451 2.157172 3.577552 2.363420 4.557466 5.145868 4.005523 3.540619 3.977726 4.140197 1.840343 2.137377 3.245483 3.324482 2.997735 3.213687 3.619342 3.941145 0.980265 0.000000 2.932900 2.103187 3.650820 3.865194 3.445045 4.127318 3.614758 2.843882 3.132906 3.927597 3.187623 3.234096 3.726300 3.486360 3.325522 1.850412 2.256034 2.510631 0.978341 1.553681 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:.4388,-1.7879,-.9388;.0974,-1.7432,-.013;.3745,-2.7123,-1.2084;-3.5071,-.842,.3639;2.8183,-.4731,-.4735;3.0146,.1103,-1.2172;-.0109,2.4635,-.4452;.4553,1.9899,.2777;2.0369,-.998,-.7555;-.6868,2.9937,-.0053;-2.855,-.1547,.5476;-2.4018,.0088,-.3121;-1.3058,.3227,-1.6905;-.8352,1.0936,-1.3055;-.6934,-.4278,-1.5638;1.3387,.8906,1.3933;1.9755,.4521,.7812;1.8666,1.2718,2.1057;-.4818,-1.2431,1.5901;-1.3493,-.8696,1.3277;.1148,-.471,1.6617; 1.3259311 0.9658303 0.8653575 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= 1.62D-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 -535.366531056141 -535.380291351007 -0.013760294867 -535.380357188422 -0.000065837414 -535.380369618813 -0.000012430392 -535.380376407964 -0.000006789150 -535.380376457621 -0.000000049658 -535.380376467946 -0.000000010324 -535.380376468277 -0.000000000332 -535.380376468 8 5.334634071167e+02 -2.046094712478e+03 5.871844871466e+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. PT532S Mon Apr 24 17:30:42 2023 -19.13038 -19.12968 -19.12545 -19.12326 -19.12100 -19.11388 -19.11292 -1.02781 -1.01806 -1.01427 -1.00843 -1.00559 -0.99575 -0.99024 -0.54689 -0.53835 -0.53034 -0.52907 -0.52577 -0.52174 -0.51828 -0.43503 -0.42485 -0.41198 -0.39508 -0.39353 -0.39113 -0.37207 -0.33115 -0.32953 -0.32569 -0.32300 -0.32227 -0.31660 -0.31375 0.00629 0.04402 0.04739 0.06152 0.07519 0.09340 0.10566 0.11328 0.11522 0.13528 0.14020 0.14892 0.15056 0.15970 0.16086 0.16719 0.17481 0.18656 0.19458 0.20313 0.20515 0.21714 0.22241 0.23028 0.23410 0.23982 0.25748 0.25969 0.26590 0.26758 0.27232 0.27541 0.28111 0.28700 0.31957 0.33755 0.36199 0.36660 0.40053 0.43861 0.45839 0.46707 0.48220 0.48994 0.49565 0.51075 0.51825 0.52285 0.53325 0.54053 0.54150 0.54761 0.56322 0.57343 0.58776 0.60680 0.62633 0.63732 0.64389 0.64977 0.67471 0.68344 0.69583 0.71563 0.72240 0.72692 0.74786 0.75377 0.77321 0.77900 0.81158 0.81340 0.82909 0.85109 0.85319 0.86397 0.86785 0.89005 0.89449 0.89989 0.91144 0.91890 0.92589 0.93844 0.95571 0.95737 0.96588 0.96906 0.97955 1.00265 1.00729 1.01333 1.02199 1.02365 1.03502 1.04781 1.04953 1.07211 1.07949 1.08344 1.09928 1.10177 1.10605 1.11351 1.11489 1.13940 1.15802 1.17529 1.19061 1.19943 1.21588 1.22732 1.23511 1.25166 1.26612 1.28892 1.29060 1.30747 1.33101 1.34587 1.35768 1.37144 1.38060 1.39812 1.41587 1.42934 1.43457 1.46603 1.48666 1.49361 1.52257 1.52892 1.53792 1.55408 1.56489 1.57963 1.59430 1.61348 1.61991 1.64500 1.65874 1.69037 1.71171 1.75162 1.78001 1.80160 1.82069 1.84459 1.91663 1.92694 2.01668 2.05944 2.15390 2.17406 2.18095 2.18794 2.21107 2.24549 2.26716 2.32091 2.35589 2.67524 2.69399 2.70920 2.72810 2.74462 2.77337 2.78477 2.79910 2.81777 2.84436 2.86292 2.88061 2.96563 2.97464 3.11082 3.11662 3.12179 3.13025 3.15112 3.17054 3.20981 3.21581 3.23101 3.23731 3.27347 3.28798 3.30928 3.31083 3.33163 3.34371 3.38159 3.39567 3.40085 3.42698 3.43939 3.44603 3.46227 3.46477 3.48127 3.49373 3.49753 3.51070 3.53537 3.53960 3.54802 3.55644 3.56802 3.59470 3.63021 3.77108 3.80627 3.81597 3.82802 3.84446 3.90532 3.94718 4.01670 4.04163 4.04651 4.06533 4.07946 4.11279 4.13615 4.14733 4.16724 4.18810 4.19295 4.20656 4.23618 4.26009 4.31557 4.33703 4.35063 4.36712 4.37209 4.39605 4.40914 4.62989 4.63529 4.64188 4.64974 4.65711 4.74511 4.76134 4.83778 4.85159 4.86345 4.87466 4.88202 4.89087 4.90249 5.01643 5.02620 5.03560 5.04435 5.05741 5.12230 5.13009 5.15686 5.18398 5.19079 5.21623 5.21905 5.23808 5.25008 5.26952 5.28148 5.29576 5.30679 5.30936 5.31422 5.32879 5.34580 5.35076 5.36732 5.36873 5.38046 5.39409 5.39998 5.41492 5.43727 5.44251 5.45552 5.46159 5.55438 5.56238 5.58133 5.59020 5.59627 5.59880 5.60174 5.61040 5.62541 5.65492 5.67512 5.70024 5.71213 5.72920 5.74497 5.75197 5.78027 5.78556 5.85424 5.87388 5.89417 5.89832 5.91949 6.93226 6.93826 6.94828 6.95857 6.98199 6.99384 7.00327 7.01484 7.02631 7.03699 7.07771 7.08629 7.10939 7.16525 14.35031 14.36053 14.36511 14.37745 14.37888 14.38422 14.38464 14.38705 14.39553 14.39967 14.40242 14.41176 14.44163 14.44893 14.45359 14.45817 14.46628 14.47910 14.49444 14.50032 14.51828 14.66873 14.67257 14.67531 14.68644 14.69327 14.71254 14.72125 15.05266 15.05721 15.06542 15.06675 15.07081 15.07948 15.08384 49.99976 50.00589 50.01245 50.03417 50.04234 50.07068 50.07859 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 -0.732523 0.441767 0.299667 0.291906 -0.770477 0.288142 -0.760850 0.464055 0.469857 0.290162 -0.782789 0.479480 -0.846878 0.446272 0.397950 -0.745488 0.464003 0.302509 -0.836932 0.424010 0.416157 -0.00000 1.9171 -0.4141 0.4524 2.0129 -46.2994 -39.5445 -52.6826 7.3804 0.1247 12.9621 -0.1239 6.6310 -6.5071 7.3804 0.1247 12.9621 -15.3748 -14.9577 11.1124 -12.5283 0.7818 -0.9300 33.3227 7.5765 -2.8138 4.2677 -843.6243 -441.3535 -439.1924 141.9441 -3.4750 -41.1069 87.5889 0.6899 57.3008 -212.6887 -193.9643 -156.9597 2.2442 10.4205 18.2819 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3803765 RMSD=8.929e-09 Dipole=-0.5836445,0.1863464,0.5017656 Quadrupole=-1.2362682,3.4128515,-2.1765834,0.050013,-1.8320767,-11.5987987 PG=C01 [X(H14O7)] 0 -0.8417926885 1.7205358076 -0.7339408189 0 -0.102897177 1.7331979655 -0.0785514539 0 -0.9292920208 2.62352282 -1.0631439952 0 3.2680361145 0.8034417065 -1.3893573819 0 -2.6951546114 0.4774844415 0.8869142282 0 -3.2086653411 -0.1516571529 0.3651425695 0 -0.1348620115 -2.4942298831 -0.2277924867 0 -0.2129933093 -1.9656182823 0.5960810902 0 -2.1492062381 0.9698957007 0.2348666987 0 0.6781628378 -3.0039470248 -0.1249035918 0 2.7926993306 0.1404444 -0.8738574959 0 1.9903031961 -0.0737311095 -1.4044383717 0 0.3791750131 -0.4630186935 -2.0771891325 0 0.1603577802 -1.1986857521 -1.4649002068 0 -0.1143707402 0.3037800468 -1.7268809133 0 -0.4847637498 -0.7797285369 1.9201019223 0 -1.3430308946 -0.37369599 1.6535391601 0 -0.606641575 -1.1035360665 2.8211283148 0 1.1735993833 1.3337781433 1.0903477871 0 1.8210600393 0.9298894323 0.4750522794 0 0.6957801382 0.5776904747 1.4867965109