Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF138 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2815,2.1545,.0485;-.421,1.8934,-.3678;-1.6604,2.8003,-.5554;2.6002,1.4913,1.658;-.7361,-1.7804,.1783;-1.5265,-1.1867,.0789;-2.7415,-.0753,-.158;-2.9402,-.152,-1.0964;-1.086,-2.673,.266;-2.2389,.7737,-.0795;2.541,.7124,1.0967;1.9055,.1198,1.5591;.6041,-1.1385,-2.1305;1.4947,-1.4839,-2.0163;.1219,-1.4509,-1.3373;.7553,-.9303,2.3098;1.2611,-1.6977,2.5938;.2006,-1.2596,1.5709;1.0316,1.4254,-1.0753;.8606,.5655,-1.5074;1.6034,1.2001,-.3093; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071478/Gau-28558.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071478/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF138 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 5 5 6 7 7 11 11 12 13 13 13 16 16 19 19 2 3 10 19 11 6 9 15 18 7 8 10 12 21 16 14 15 20 17 18 20 21 0.991 0.9619 1.6851 1.6821 0.9619 0.9935 0.9627 1.7725 1.7572 1.6636 0.9623 0.9898 0.9843 1.7589 1.7289 0.962 0.9795 1.8324 0.962 0.9809 0.9775 0.9821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 6 9 9 15 6 6 8 4 4 12 14 14 15 12 12 17 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 10 10 9 15 18 15 18 18 8 10 10 12 21 21 15 20 20 17 18 18 20 21 21 104.7858 104.2138 106.1809 105.9001 100.8592 109.0469 115.2231 113.3509 111.3771 103.6734 101.0026 104.5097 104.6584 105.9465 101.4356 104.1865 99.4354 95.1684 105.2437 104.6539 104.5894 106.2395 103.8015 104.171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 5 1 11 5 5 13 11 1 5 1 11 5 5 13 11 2 6 10 12 15 18 20 21 2 6 10 12 15 18 20 21 19 7 7 16 13 16 19 19 19 7 7 16 13 16 19 19 5 4 13 1 1 1 7 5 5 4 13 1 1 1 7 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.1409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.4203 176.3828 178.5193 172.3997 177.8693 179.3455 175.9919 179.7653 175.884 178.0696 178.1772 177.2127 183.0853 173.1221 179.2183 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 2 2 3 3 3 3 10 10 9 9 15 15 18 18 6 6 9 9 18 18 6 6 9 9 15 15 4 4 21 21 4 4 12 12 14 14 15 15 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 7 7 7 7 19 19 19 19 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 6 8 6 8 20 21 20 21 8 10 8 10 8 10 14 20 14 20 14 20 12 17 12 17 12 17 17 18 17 18 2 20 2 20 2 21 2 21 35.6976 -70.9421 145.8622 39.2225 -100.7228 149.8714 10.5281 -98.8777 -81.4782 171.1864 38.8775 -68.4579 154.5589 47.2236 165.2196 65.4261 -80.9683 179.2382 50.9491 -48.8444 -93.3152 156.7987 148.2708 38.3847 16.4856 -93.4005 -113.4329 136.8165 136.7243 26.9737 -59.2207 -169.249 49.4818 -60.5465 -148.4278 -40.7557 -43.5361 64.136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 383.0691763313 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= 2.49D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 68 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00013 0.00074 0.00102 0.00177 0.00277 0.00323 0.00431 0.00562 0.00682 0.00830 0.00929 0.01199 0.01265 0.01345 0.01730 0.01785 0.01914 0.02013 0.02262 0.02578 0.03002 0.03356 0.03961 0.04132 0.04273 0.04522 0.04764 0.05457 0.05811 0.06262 0.06419 0.06641 0.06838 0.07145 0.07530 0.07580 0.08055 0.09090 0.09351 0.10314 0.10566 0.11628 0.43102 0.46457 0.47320 0.48805 0.49377 0.50869 0.52700 0.53889 0.54655 0.55180 0.55331 0.56010 0.60939 1.05081 -3.84485157e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.87025 1.82364 3.29773 3.27721 1.82383 1.87150 1.82437 3.36471 3.35242 3.26161 1.82413 1.86640 1.86183 3.41134 3.33402 1.82378 1.85795 3.42649 1.82350 1.85880 1.85369 1.85548 1.83919 1.87492 1.93608 1.85149 1.82727 1.94001 2.02883 1.98547 1.82583 1.89759 1.83185 1.83533 1.83343 1.90817 1.78838 1.83582 1.90112 1.72907 1.93023 1.90787 1.83756 1.84443 1.81512 1.83082 3.09401 3.05809 3.11365 3.11734 2.99300 3.07563 3.06538 3.10117 3.19361 3.09038 3.06353 3.10247 3.12209 3.15809 3.12867 3.11840 0.31557 -1.68687 2.32367 0.32123 -1.69610 2.67370 0.38070 -1.53269 -1.06609 -3.01122 1.09730 -0.84783 3.02746 1.08233 3.05839 1.11039 -1.19129 -3.13929 1.03788 -0.91012 -1.34548 2.86441 2.84404 0.77076 0.60478 -1.46850 -2.19746 2.07811 2.09534 0.08773 -0.74107 -2.66218 1.19000 -0.73111 -2.83581 -0.94242 -0.92792 0.96547 -0.00007 -0.00005 0.00005 0.00005 -0.00001 -0.00007 0.00001 0.00002 0.00005 0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00020 -0.00001 0.00011 -0.00006 0.00032 0.00007 0.00007 -0.00006 -0.00000 0.00005 0.00001 -0.00004 -0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00006 -0.00006 0.00004 -0.00005 0.00003 0.00004 0.00003 -0.00003 -0.00003 -0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00008 0.00003 -0.00002 0.00001 -0.00001 -0.00007 0.00001 0.00001 0.00006 0.00002 -0.00001 -0.00002 -0.00002 0.00006 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00005 0.00002 -0.00001 0.00001 -0.00002 0.00004 0.00003 0.00001 -0.00000 0.00004 0.00003 -0.00003 0.00000 -0.00000 0.00003 -0.00004 -0.00002 0.00003 0.00004 0.00003 0.00000 -0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00006 0.00034 0.00011 -0.00004 -0.00034 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00010 0.00002 -0.00005 0.00009 -0.00003 0.00008 0.00000 -0.00004 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00006 0.00013 -0.00001 0.00001 0.00002 -0.00005 -0.00001 0.00005 0.00004 -0.00001 0.00005 -0.00002 0.00022 0.00024 0.00024 0.00026 -0.00019 -0.00017 -0.00019 -0.00016 -0.00022 -0.00020 -0.00013 -0.00011 -0.00043 -0.00041 0.00005 0.00006 0.00007 0.00008 -0.00018 -0.00016 0.00062 0.00062 0.00037 0.00037 0.00052 0.00053 -0.00069 -0.00073 -0.00061 -0.00065 0.00050 0.00055 0.00041 0.00046 -0.00007 -0.00009 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00007 0.00034 0.00012 -0.00004 -0.00034 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00009 0.00002 -0.00005 0.00009 -0.00003 0.00008 0.00000 -0.00004 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00006 0.00014 -0.00001 0.00001 0.00002 -0.00005 -0.00000 0.00005 0.00004 -0.00002 0.00005 -0.00002 0.00022 0.00024 0.00024 0.00026 -0.00019 -0.00017 -0.00019 -0.00017 -0.00022 -0.00020 -0.00013 -0.00011 -0.00043 -0.00041 0.00005 0.00006 0.00007 0.00008 -0.00018 -0.00016 0.00061 0.00061 0.00037 0.00037 0.00053 0.00053 -0.00069 -0.00073 -0.00061 -0.00065 0.00050 0.00055 0.00041 0.00046 -0.00008 -0.00009 -0.00003 -0.00004 1.87025 1.82364 3.29772 3.27717 1.82383 1.87151 1.82437 3.36470 3.35239 3.26157 1.82413 1.86640 1.86183 3.41134 3.33401 1.82378 1.85796 3.42648 1.82350 1.85880 1.85368 1.85547 1.83921 1.87494 1.93606 1.85150 1.82720 1.94035 2.02894 1.98543 1.82549 1.89757 1.83187 1.83532 1.83340 1.90816 1.78829 1.83584 1.90106 1.72916 1.93020 1.90795 1.83756 1.84439 1.81511 1.83082 3.09398 3.05811 3.11366 3.11733 2.99294 3.07577 3.06537 3.10118 3.19364 3.09034 3.06353 3.10253 3.12213 3.15807 3.12872 3.11838 0.31579 -1.68663 2.32391 0.32148 -1.69629 2.67353 0.38051 -1.53286 -1.06631 -3.01142 1.09717 -0.84794 3.02703 1.08192 3.05844 1.11045 -1.19122 -3.13921 1.03771 -0.91028 -1.34487 2.86503 2.84441 0.77112 0.60531 -1.46797 -2.19814 2.07738 2.09473 0.08707 -0.74057 -2.66163 1.19041 -0.73065 -2.83588 -0.94252 -0.92794 0.96542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000051 0.001499 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.543399e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 5 5 6 7 7 11 11 12 13 13 13 16 16 19 19 2 3 10 19 11 6 9 15 18 7 8 10 12 21 16 14 15 20 17 18 20 21 0.9897 0.965 1.7451 1.7342 0.9651 0.9904 0.9654 1.7805 1.774 1.726 0.9653 0.9877 0.9852 1.8052 1.7643 0.9651 0.9832 1.8132 0.965 0.9836 0.9809 0.9819 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 6 9 9 15 6 6 8 4 4 12 14 14 15 12 12 17 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 10 10 9 15 18 15 18 18 8 10 10 12 21 21 15 20 20 17 18 18 20 21 21 105.378 107.4251 110.9291 106.0824 104.6948 111.1545 116.2433 113.7589 104.6121 108.7238 104.9575 105.1568 105.0479 109.3301 102.4667 105.1848 108.9259 99.0682 110.5943 109.3127 105.2843 105.6782 103.9987 104.8985 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 5 1 11 5 5 13 11 1 5 1 11 5 5 13 2 6 10 12 15 18 20 21 2 6 10 12 15 18 20 19 7 7 16 13 16 19 19 19 7 7 16 13 16 19 5 4 13 1 1 1 7 5 5 4 13 1 1 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.2735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.2157 178.399 178.6103 171.486 176.2207 175.6332 177.6838 182.9806 177.066 175.5273 177.7586 178.8824 180.945 179.2597 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 2 2 3 3 3 3 10 10 9 9 15 15 18 18 6 6 9 9 18 18 6 6 9 9 15 15 4 4 21 21 4 4 12 12 14 14 15 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 7 7 7 7 19 19 19 19 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 6 8 6 8 20 21 20 21 8 10 8 10 8 10 14 20 14 20 14 20 12 17 12 17 12 17 17 18 17 18 2 20 2 20 2 21 2 18.0807 -96.6506 133.1362 18.4049 -97.1792 153.1917 21.8123 -87.8168 -61.0823 -172.5301 62.8706 -48.5771 173.4605 62.0128 175.233 63.6207 -68.2557 -179.8681 59.4663 -52.146 -77.0904 164.1188 162.9517 44.161 34.6516 -84.1391 -125.905 119.067 120.0543 5.0263 -42.4603 -152.5317 68.182 -41.8894 -162.4798 -53.9969 -53.1658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0169666225 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2816,2.1545,.0485;-.421,1.8934,-.3678;-1.6604,2.8003,-.5554;2.6002,1.4913,1.658;-.7361,-1.7804,.1783;-1.5265,-1.1867,.0788;-2.7415,-.0753,-.158;-2.9402,-.152,-1.0964;-1.086,-2.673,.266;-2.2389,.7737,-.0795;2.541,.7124,1.0967;1.9055,.1198,1.5591;.6041,-1.1385,-2.1305;1.4947,-1.4839,-2.0163;.1219,-1.4509,-1.3373;.7553,-.9303,2.3098;1.2611,-1.6977,2.5938;.2006,-1.2596,1.5709;1.0316,1.4254,-1.0753;.8606,.5655,-1.5074;1.6034,1.2001,-.3093; 0.000000 0.990985 0.000000 0.961931 1.547229 0.000000 4.254238 3.659658 4.976550 0.000000 3.974655 3.727512 4.730275 4.901418 0.000000 3.350348 3.302868 4.039376 5.166741 0.993540 0.000000 2.673292 3.050411 3.097748 5.855454 2.653694 1.663581 0.000000 3.062994 3.325814 3.262899 6.401797 3.022351 2.109567 0.962264 0.000000 4.836342 4.657872 5.564296 5.732926 0.962715 1.561419 3.109381 3.413126 0.000000 1.685120 2.154473 2.160641 5.191402 2.974568 2.091805 0.989768 1.543644 3.650728 0.000000 4.217877 3.508972 4.974046 0.961910 4.218575 4.602955 5.486334 5.966581 5.030450 4.922849 0.000000 4.071741 3.502987 4.936799 1.540569 3.534825 3.959375 4.957928 5.532254 4.291899 4.504229 0.984319 0.000000 4.375860 3.653881 4.808698 5.025247 2.745731 3.069743 4.026745 3.821610 3.309743 3.993250 4.194304 4.109794 0.000000 5.020873 4.218273 5.517566 4.855345 3.143334 3.688566 4.835576 4.721026 3.644512 4.773623 3.950834 3.940087 0.961994 0.000000 4.109632 3.524068 4.675538 4.875444 1.772516 2.189175 3.388522 3.334881 2.350107 3.479088 4.056581 3.746636 0.979469 1.531875 0.000000 4.333438 4.065305 5.288013 3.113266 2.736839 3.201555 4.364541 5.085770 3.256472 4.192572 2.712689 1.728897 4.447833 4.423642 3.738155 0.000000 5.270986 4.949382 6.219731 3.583065 3.135272 3.789045 5.121083 5.801505 3.446513 5.050146 3.112515 2.188381 4.802427 4.620910 4.100225 0.961961 0.000000 4.021249 3.753144 4.946432 3.651430 1.757191 2.283490 3.612122 4.266784 2.314211 3.578930 3.096925 2.193041 3.725307 3.820044 2.915501 0.980948 1.537209 0.000000 2.673049 1.682140 3.067197 3.152083 3.869545 3.833956 4.162961 4.273613 4.804156 3.480305 2.739364 3.067286 2.805367 3.092608 3.028086 4.133365 4.823731 3.860293 0.000000 3.087877 2.169059 3.500942 3.728725 3.300642 3.359286 3.899622 3.889687 4.173932 3.418967 3.102709 3.270190 1.832364 2.204753 2.154128 4.101229 4.701301 3.639014 0.977520 0.000000 3.059719 2.140610 3.643338 2.224566 3.820200 3.955206 4.530766 4.805370 4.750157 3.872683 1.758907 2.179257 3.128007 3.182685 3.206100 3.481019 4.116059 3.398926 0.982058 1.545970 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1591,1.8492,-1.21;.5199,1.8355,-.4528;1.7201,2.6127,-1.0439;-3.0269,1.1194,-1.0009;.6924,-1.8238,.2354;1.45,-1.3205,-.1644;2.6412,-.3327,-.775;3.1749,-.1166,-.0041;1.0048,-2.7278,.3448;2.1263,.4922,-.9594;-2.7466,.5678,-.2644;-2.3144,-.2097,-.6858;.2885,-.3139,2.4929;-.573,-.5784,2.8293;.4496,-.9212,1.7415;-1.5009,-1.5675,-1.3813;-2.0586,-2.3256,-1.1823;-.7048,-1.6929,-.8222;-.5565,1.7886,.839;-.2185,1.1062,1.4519;-1.3661,1.3868,.4548; 1.1586032 0.9320652 0.8602033 -19.12814 -19.12371 -19.12245 -19.12191 -19.12051 -19.12001 -19.11031 -1.02989 -1.01952 -1.01683 -1.01417 -1.00337 -0.99902 -0.99025 -0.54226 -0.53314 -0.53169 -0.52971 -0.52891 -0.52722 -0.52140 -0.43446 -0.42527 -0.41847 -0.40260 -0.39294 -0.38868 -0.37432 -0.33098 -0.32341 -0.32286 -0.32127 -0.32048 -0.31851 -0.31390 0.00661 0.04437 0.05114 0.05649 0.08213 0.08940 0.10800 0.11139 0.11666 0.13515 0.13973 0.14581 0.15127 0.15647 0.16563 0.16758 0.17544 0.18623 0.18718 0.19600 0.21326 0.21836 0.22842 0.23442 0.24808 0.24912 0.25527 0.25942 0.26624 0.28104 0.28874 0.29136 0.30047 0.30659 0.31732 0.33156 0.36897 0.37974 0.38725 0.43362 0.45424 0.47137 0.50518 0.51031 0.51372 0.52826 0.54264 0.55941 0.56331 0.58202 0.60206 0.61990 0.63635 0.64635 0.66799 0.67363 0.91146 0.95244 0.96353 0.96649 0.97645 0.99622 1.00203 1.00817 1.01629 1.02552 1.04036 1.05091 1.07327 1.07820 1.08343 1.09617 1.10753 1.11148 1.12562 1.13479 1.16042 1.19047 1.23471 1.24480 1.26791 1.28166 1.29371 1.31147 1.32002 1.32852 1.34584 1.35006 1.36270 1.38672 1.39275 1.40432 1.43459 1.43892 1.45307 1.49028 1.49248 1.53396 1.58758 1.60327 1.60841 1.62493 1.63175 1.64032 1.68198 1.70426 1.72490 1.74277 1.75841 1.78505 1.81962 1.84466 2.01628 2.01906 2.03366 2.03718 2.04593 2.06167 2.28186 2.28745 2.31611 2.32950 2.38162 2.41565 2.42171 2.45278 2.59797 2.60427 2.61687 2.63382 2.64765 2.66528 2.71923 2.73106 2.74573 2.76321 2.79764 2.81170 2.83308 2.84546 3.07275 3.07733 3.08505 3.09304 3.10089 3.10528 3.12006 3.12638 3.12952 3.14462 3.15130 3.16564 3.17701 3.19230 3.28759 3.30843 3.31390 3.32766 3.34235 3.34633 3.37118 3.66422 3.68279 3.68761 3.72330 3.74003 3.75019 3.77545 3.90826 3.91072 3.91840 3.92213 3.92864 3.94703 3.95673 4.98822 5.00314 5.00709 5.01841 5.03388 5.03805 5.07180 5.37909 5.39698 5.40107 5.41103 5.43031 5.45563 5.48561 5.66639 5.67125 5.67771 5.67916 5.68389 5.69481 5.76473 49.87758 49.88834 49.89094 49.91544 49.92486 49.94955 49.97197 1-A. 0.7375 -4.1939 1.1814 4.4191 -41.9073 -34.9700 -59.1611 6.6821 5.5191 -7.6183 3.4388 10.3762 -13.8150 6.6821 5.5191 -7.6183 17.8069 -42.1365 7.2556 8.7449 6.6018 -0.7565 -25.2383 -5.0298 -7.7849 2.6688 -816.9092 -446.1450 -557.8418 41.5387 109.6932 53.3409 -35.5876 -42.2609 -21.0408 -152.8857 -226.3463 -196.6409 -32.6024 18.3946 3.6941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2701,2.3,-.2842;-.3845,2.0067,-.6145;-1.6286,2.8645,-.9799;2.225,1.6591,1.9622;-.7835,-1.8367,.164;-1.5406,-1.1984,.1501;-2.7468,.035,.0964;-3.2924,-.0992,-.6885;-1.1768,-2.7171,.2107;-2.2493,.8708,-.0746;2.422,.9361,1.354;1.9018,.1699,1.6904;.6339,-1.1213,-2.0894;1.4458,-1.6415,-2.1308;.1462,-1.4668,-1.3087;.9489,-1.2185,2.2166;1.5164,-1.9866,2.3555;.3303,-1.4797,1.4979;1.1796,1.4286,-1.0909;1.0284,.5363,-1.4693;1.6423,1.2669,-.2401; 0.000000 0.989692 0.000000 0.965028 1.554772 0.000000 4.203893 3.683682 4.995939 0.000000 4.189249 3.941661 4.911641 4.950255 0.000000 3.535625 3.491965 4.218077 5.062505 0.990358 0.000000 2.730578 3.158135 3.227305 5.553211 2.713332 1.725969 0.000000 3.163733 3.591110 3.411252 6.368646 3.168654 2.231676 0.965288 0.000000 5.042342 4.860352 5.725095 5.813013 0.965417 1.562869 3.170486 3.483996 0.000000 1.745085 2.249266 2.275902 4.978904 3.088044 2.198725 0.987658 1.551061 3.755663 0.000000 4.263339 3.591360 5.057085 0.965127 4.402263 4.659214 5.395464 6.156203 5.254013 4.885379 0.000000 4.300809 3.730009 5.182179 1.547872 3.683371 4.011881 4.916181 5.719396 4.472393 4.564888 0.985237 0.000000 4.311573 3.605119 4.715615 5.165066 2.756606 3.122504 4.188584 4.292228 3.334059 4.042385 4.391771 4.190653 0.000000 5.130445 4.354097 5.575004 5.315420 3.205322 3.783844 5.034771 5.187416 3.676635 4.918651 4.443078 4.253279 0.965104 0.000000 4.152647 3.581703 4.692390 4.979118 1.780528 2.246265 3.549564 3.752221 2.371179 3.567343 4.247772 3.841302 0.983186 1.547632 0.000000 4.853673 4.493884 5.790761 3.158102 2.756208 3.235570 4.441321 5.261374 3.284539 4.454662 2.748864 1.764287 4.318626 4.396088 3.624103 0.000000 5.753858 5.327276 6.674497 3.734654 3.180313 3.850990 5.231141 5.996056 3.519486 5.315110 3.219463 2.289437 4.613508 4.500073 3.946390 0.964955 0.000000 4.474760 4.138606 5.371175 3.695631 1.774025 2.322942 3.705025 4.450898 2.336499 3.827834 3.198779 2.286512 3.617913 3.799691 2.812678 0.983636 1.548900 0.000000 2.722369 1.734222 3.156002 3.235353 4.011291 3.980033 4.332290 4.742849 4.943027 3.619565 2.786389 3.137046 2.792251 3.252295 3.081944 4.242618 4.863540 3.985127 0.000000 3.130281 2.211147 3.566541 3.803674 3.403225 3.497395 4.117711 4.436561 4.274370 3.577804 3.173859 3.298566 1.813219 2.313950 2.194623 4.083100 4.607811 3.654581 0.980932 0.000000 3.090569 2.189844 3.714680 2.311630 3.959818 4.044893 4.571185 5.139921 4.901329 3.915242 1.805203 2.235471 3.184374 3.474453 3.294426 3.562792 4.163884 3.505132 0.981876 1.556142 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5432,1.9244,-.9202;.8439,1.9283,-.2199;2.2048,2.5618,-.6248;-2.606,1.4829,-1.432;.5257,-1.9755,.2222;1.2805,-1.5362,-.2449;2.5163,-.6244,-1.0326;3.3177,-.6602,-.4958;.7807,-2.9003,.3313;2.2127,.314,-.9812;-2.6075,1.0078,-.5919;-2.3436,.0861,-.8189;.2182,-.3983,2.462;-.5527,-.7002,2.958;.3124,-1.0357,1.7193;-1.8226,-1.5644,-1.161;-2.4678,-2.2,-.828;-.9936,-1.753,-.6662;-.4401,1.8504,.9432;-.2342,1.0798,1.5142;-1.221,1.5729,.4166; 1.0812578 0.9279982 0.7986356 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= 2.98D-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 2.90139068e-01 -1.64999963e+00 4.64810946e-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 -0.000403672 0.000111851 0.002853179 0.001121360 -0.000064803 -0.000819475 -0.001484024 0.002889110 -0.001480135 0.001012274 0.002950339 0.001814307 0.001498685 0.000623573 -0.000057780 -0.000293780 -0.000119387 0.000233186 -0.001787366 -0.000798889 0.002244475 -0.001797830 -0.000452832 -0.003180919 -0.000615292 -0.002722707 0.000296492 0.000644283 0.001239447 0.000214588 0.001964874 -0.000214211 -0.002017053 -0.001376588 -0.001389815 0.001183249 -0.000855662 0.001948482 -0.002313960 0.003364020 -0.001387281 -0.000905910 -0.001830610 -0.001122480 0.002756023 0.000100796 0.002379501 0.001517369 0.001741961 -0.002691601 0.001958728 -0.002168652 -0.001074444 -0.002639186 0.000128300 0.002210520 -0.001288949 -0.000253126 -0.001989390 -0.001436834 0.001290050 -0.000324986 0.001068606 0.003364020 0.001647198 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.359285776746 -535.359285966142 -0.000000189396 -535.359285967652 -0.000000001510 -535.359285967805 -0.000000000152 -535.359285967876 -0.000000000071 -535.359285968 5 5.335138096899e+02 -2.017806579938e+03 5.732479247066e+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) PT15010.500S Mon Apr 24 19:07:58 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 -0.770651 0.431495 0.320302 0.313079 -0.782216 0.459099 -0.757333 0.310274 0.334355 0.456348 -0.751727 0.434443 -0.724311 0.310140 0.413976 -0.741975 0.317463 0.422717 -0.809405 0.390915 0.423013 0.00000 -19.13100 -19.12378 -19.12365 -19.12266 -19.12119 -19.12106 -19.11026 -1.02749 -1.01635 -1.01485 -1.01207 -1.00244 -0.99962 -0.98973 -0.54248 -0.53231 -0.53210 -0.52968 -0.52918 -0.52776 -0.52128 -0.43267 -0.42421 -0.41678 -0.39755 -0.39020 -0.38775 -0.37222 -0.33268 -0.32453 -0.32336 -0.32146 -0.32113 -0.31849 -0.31328 0.00576 0.04349 0.04825 0.05636 0.08110 0.08950 0.10826 0.11042 0.11520 0.13149 0.13508 0.14450 0.14885 0.15564 0.16598 0.16821 0.17192 0.17758 0.18518 0.19231 0.20840 0.22051 0.22778 0.23347 0.23896 0.25145 0.25537 0.26066 0.26514 0.27216 0.27977 0.28322 0.29082 0.29609 0.30589 0.32152 0.33928 0.38565 0.38908 0.42648 0.44894 0.45970 0.49868 0.50478 0.50807 0.52209 0.53772 0.56106 0.57271 0.58762 0.59189 0.61118 0.62921 0.63737 0.65242 0.65824 0.93606 0.94457 0.96333 0.96980 0.97912 1.00057 1.00242 1.01011 1.01434 1.02575 1.03653 1.04800 1.06330 1.07421 1.08743 1.08882 1.10004 1.10831 1.11430 1.12214 1.14555 1.20357 1.23224 1.24381 1.26876 1.27560 1.28787 1.30041 1.30715 1.32555 1.33203 1.34137 1.35562 1.36624 1.37516 1.38459 1.41269 1.42391 1.44273 1.46445 1.46821 1.51988 1.57316 1.59578 1.60615 1.62515 1.63402 1.64771 1.65710 1.69411 1.71315 1.73503 1.74915 1.78361 1.80946 1.84667 2.01730 2.02287 2.02929 2.03438 2.03914 2.05168 2.25790 2.27887 2.29344 2.30789 2.34076 2.37244 2.37648 2.42401 2.56250 2.57246 2.57665 2.59851 2.60620 2.62075 2.69298 2.71206 2.72577 2.74175 2.76865 2.79080 2.79571 2.81748 3.07157 3.07536 3.08694 3.09586 3.09983 3.11207 3.11260 3.12435 3.12821 3.14062 3.14194 3.16049 3.16583 3.18405 3.28830 3.30400 3.30976 3.31346 3.32614 3.33377 3.35311 3.67870 3.68648 3.69263 3.71634 3.72304 3.73284 3.75152 3.89162 3.89800 3.90791 3.91275 3.91872 3.93216 3.93977 4.98205 4.99490 5.00169 5.01260 5.01804 5.03267 5.05726 5.36643 5.38554 5.39280 5.40261 5.41112 5.44538 5.47665 5.64501 5.65902 5.65954 5.66778 5.67325 5.68893 5.74975 49.87249 49.87799 49.88273 49.90605 49.91103 49.93749 49.95340 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 -0.762079 0.422131 0.322364 0.309379 -0.752723 0.440064 -0.749053 0.314580 0.332991 0.439032 -0.731670 0.418796 -0.742606 0.318481 0.415674 -0.746905 0.318758 0.424941 -0.809394 0.404993 0.412248 -0.00000 6.61282041e-01 -2.15389900e+00 6.17784336e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6808 -5.4747 1.5703 5.9382 -38.2630 -36.8808 -56.1762 7.3207 2.6842 -9.9879 5.5103 6.8925 -12.4029 7.3207 2.6842 -9.9879 51.3063 -49.6499 12.3556 10.9436 -8.9681 2.1921 -30.5657 -3.0191 -0.8156 10.3406 -743.8137 -537.0713 -490.9059 81.3930 41.9695 47.7916 -45.0762 -26.0596 -43.2752 -165.8923 -238.3595 -213.9952 -31.4241 24.0286 -6.8459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.359286 6.031E-9 9.118E-5 -2.1152528,9.0009836,-6.8857307,-4.055923,8.3261615,-0.746129 C01 [X(H14O7)] -0.8481305 -2.1639973 -0.2366913 0.000077998 0.000122259 -0.000148773 -0.000101473 0.000000603 0.000098528 -0.000042838 -0.000033556 0.000077399 0.000020068 0.000047717 -0.000064662 -0.000204920 0.000005208 -0.000011430 0.000134605 0.000029801 0.000010989 -0.000081614 0.000034838 -0.000013601 0.000027604 -0.000001846 0.000033022 0.000038578 -0.000028278 -0.000031543 0.000055451 -0.000109571 0.000016576 -0.000089249 -0.000087510 0.000078206 0.000012038 -0.000010447 -0.000051532 -0.000058638 -0.000003519 0.000159717 -0.000043914 -0.000008559 0.000025938 0.000140858 -0.000006927 -0.000198233 -0.000078255 0.000072251 0.000000648 0.000066503 -0.000104724 -0.000032338 0.000099953 0.000028197 0.000054464 0.000108357 0.000218084 0.000064604 -0.000096045 -0.000254720 -0.000191511 0.000014932 0.000090698 0.000123531 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2701,2.3,-.2842;-.3845,2.0067,-.6145;-1.6286,2.8645,-.9799;2.225,1.6591,1.9622;-.7835,-1.8367,.164;-1.5406,-1.1984,.1501;-2.7468,.035,.0964;-3.2924,-.0992,-.6885;-1.1768,-2.7171,.2107;-2.2493,.8708,-.0746;2.422,.9361,1.354;1.9018,.1699,1.6904;.6339,-1.1213,-2.0894;1.4458,-1.6415,-2.1308;.1462,-1.4668,-1.3087;.9489,-1.2185,2.2166;1.5164,-1.9866,2.3555;.3303,-1.4797,1.4979;1.1796,1.4286,-1.0909;1.0284,.5363,-1.4693;1.6423,1.2669,-.2401; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-solo/ CONF138 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2701,2.3,-.2842;-.3845,2.0067,-.6145;-1.6286,2.8645,-.9799;2.225,1.6591,1.9622;-.7835,-1.8367,.164;-1.5406,-1.1984,.1501;-2.7468,.035,.0964;-3.2924,-.0992,-.6885;-1.1768,-2.7171,.2107;-2.2493,.8708,-.0746;2.422,.9361,1.354;1.9018,.1699,1.6904;.6339,-1.1213,-2.0894;1.4458,-1.6415,-2.1308;.1462,-1.4668,-1.3087;.9489,-1.2185,2.2166;1.5164,-1.9866,2.3555;.3303,-1.4797,1.4979;1.1796,1.4286,-1.0909;1.0284,.5363,-1.4693;1.6423,1.2669,-.2401; Optimization 7H2O-solo/ CONF138 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/CONF138/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 4 5 5 5 5 6 7 7 11 11 12 13 13 13 16 16 19 19 2 3 10 19 11 6 9 15 18 7 8 10 12 21 16 14 15 20 17 18 20 21 0.9897 0.965 1.7451 1.7342 0.9651 0.9904 0.9654 1.7805 1.774 1.726 0.9653 0.9877 0.9852 1.8052 1.7643 0.9651 0.9832 1.8132 0.965 0.9836 0.9809 0.9819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 6 9 9 15 6 6 8 4 4 12 14 14 15 12 12 17 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 10 10 9 15 18 15 18 18 8 10 10 12 21 21 15 20 20 17 18 18 20 21 21 105.378 107.4251 110.9291 106.0824 104.6948 111.1545 116.2433 113.7589 104.6121 108.7238 104.9575 105.1568 105.0479 109.3301 102.4667 105.1848 108.9259 99.0682 110.5943 109.3127 105.2843 105.6782 103.9987 104.8985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 5 1 11 5 5 13 11 1 5 1 11 5 5 13 11 2 6 10 12 15 18 20 21 2 6 10 12 15 18 20 21 19 7 7 16 13 16 19 19 19 7 7 16 13 16 19 19 5 4 13 1 1 1 7 5 5 4 13 1 1 1 7 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.2735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.2157 178.399 178.6103 171.486 176.2207 175.6332 177.6838 182.9806 177.066 175.5273 177.7586 178.8824 180.945 179.2597 178.6712 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 2 2 3 3 3 3 10 10 9 9 15 15 18 18 6 6 9 9 18 18 6 6 9 9 15 15 4 4 21 21 4 4 12 12 14 14 15 15 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 7 7 7 7 19 19 19 19 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 6 8 6 8 20 21 20 21 8 10 8 10 8 10 14 20 14 20 14 20 12 17 12 17 12 17 17 18 17 18 2 20 2 20 2 21 2 21 18.0807 -96.6506 133.1362 18.4049 -97.1792 153.1917 21.8123 -87.8168 -61.0823 -172.5301 62.8706 -48.5771 173.4605 62.0128 175.233 63.6207 -68.2557 -179.8681 59.4663 -52.146 -77.0904 164.1188 162.9517 44.161 34.6516 -84.1391 -125.905 119.067 120.0543 5.0263 -42.4603 -152.5317 68.182 -41.8894 -162.4798 -53.9969 -53.1658 55.3172 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00041 0.00035 0.00065 0.00112 0.00177 0.00205 0.00218 0.00249 0.00336 0.00411 0.00472 0.00498 0.00606 0.00695 0.00793 0.00866 0.00981 0.01060 0.01218 0.01289 0.01301 0.01343 0.01378 0.01467 0.01476 0.01600 0.01639 0.01697 0.01767 0.01812 0.01852 0.01893 0.01974 0.01997 0.02108 0.02184 0.04448 0.05451 0.05589 0.06216 0.06590 0.06626 0.06754 0.42016 0.42599 0.43515 0.44440 0.44457 0.45176 0.45864 0.46619 0.52578 0.52592 0.52622 0.52665 0.52696 0.52763 Angle between quadratic step and forces= 80.08 degrees. 1 2 3 0.02017830 0.00026392 0.00000002 0.00019331 0.00003578 0.00003578 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.87025 1.82364 3.29773 3.27721 1.82383 1.87150 1.82437 3.36471 3.35242 3.26161 1.82413 1.86640 1.86183 3.41134 3.33402 1.82378 1.85795 3.42649 1.82350 1.85880 1.85369 1.85548 1.83919 1.87492 1.93608 1.85149 1.82727 1.94001 2.02883 1.98547 1.82583 1.89759 1.83185 1.83533 1.83343 1.90817 1.78838 1.83582 1.90112 1.72907 1.93023 1.90787 1.83756 1.84443 1.81512 1.83082 3.09401 3.05809 3.11365 3.11734 2.99300 3.07563 3.06538 3.10117 3.19361 3.09038 3.06353 3.10247 3.12209 3.15809 3.12867 3.11840 0.31557 -1.68687 2.32367 0.32123 -1.69610 2.67370 0.38070 -1.53269 -1.06609 -3.01122 1.09730 -0.84783 3.02746 1.08233 3.05839 1.11039 -1.19129 -3.13929 1.03788 -0.91012 -1.34548 2.86441 2.84404 0.77076 0.60478 -1.46850 -2.19746 2.07811 2.09534 0.08773 -0.74107 -2.66218 1.19000 -0.73111 -2.83581 -0.94242 -0.92792 0.96547 -0.00007 -0.00005 0.00005 0.00005 -0.00001 -0.00007 0.00001 0.00002 0.00005 0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00020 -0.00001 0.00011 -0.00006 0.00032 0.00007 0.00007 -0.00006 -0.00000 0.00005 0.00001 -0.00004 -0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00006 -0.00006 0.00004 -0.00005 0.00003 0.00004 0.00003 -0.00003 -0.00003 -0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00008 0.00003 -0.00002 0.00001 -0.00001 -0.00007 0.00001 0.00001 0.00006 0.00002 -0.00001 -0.00002 -0.00002 0.00006 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00005 0.00002 -0.00001 0.00001 -0.00002 0.00004 0.00003 0.00001 -0.00000 0.00004 0.00003 -0.00003 0.00000 -0.00000 0.00003 -0.00004 -0.00002 0.00003 0.00004 0.00003 0.00000 -0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00009 0.00466 0.00228 -0.00005 -0.00037 -0.00003 0.00232 0.00322 0.00178 -0.00005 -0.00034 -0.00010 -0.00380 0.00010 -0.00005 -0.00054 -0.00119 0.00035 -0.00031 0.00073 0.00035 0.00064 -0.00255 -0.00493 0.00061 0.00317 0.00646 -0.00336 0.00191 -0.00802 -0.00454 0.00081 -0.00077 0.00129 0.00209 0.01026 -0.00043 0.00316 0.00405 -0.00030 -0.00990 -0.00163 -0.00128 0.00296 -0.00068 0.00014 0.00512 0.00394 0.00244 0.00003 0.00649 -0.00070 -0.00112 -0.00082 -0.00078 0.00578 -0.00169 -0.00180 0.00304 -0.00366 0.01025 -0.02284 -0.01846 -0.02657 -0.02219 0.03101 0.03098 0.02359 0.02356 0.01886 0.02087 0.01563 0.01765 0.01151 0.01352 -0.00797 -0.01263 -0.00671 -0.01137 -0.01341 -0.01808 0.02400 0.03245 0.01631 0.02476 0.02719 0.03564 -0.02635 -0.01790 -0.03405 -0.02561 0.00565 0.00565 0.01358 0.01358 -0.00794 -0.00618 -0.00641 -0.00464 -0.00030 -0.00009 0.00465 0.00227 -0.00005 -0.00037 -0.00003 0.00231 0.00320 0.00178 -0.00005 -0.00035 -0.00010 -0.00378 0.00010 -0.00005 -0.00054 -0.00116 0.00035 -0.00033 0.00075 0.00037 0.00065 -0.00262 -0.00493 0.00059 0.00320 0.00648 -0.00335 0.00190 -0.00809 -0.00453 0.00076 -0.00074 0.00125 0.00208 0.01020 -0.00044 0.00319 0.00401 -0.00040 -0.01005 -0.00161 -0.00128 0.00295 -0.00066 0.00007 0.00511 0.00390 0.00243 -0.00003 0.00638 -0.00076 -0.00113 -0.00079 -0.00080 0.00572 -0.00177 -0.00186 0.00312 -0.00364 0.01026 -0.02289 -0.01848 -0.02659 -0.02218 0.03101 0.03098 0.02358 0.02355 0.01884 0.02086 0.01564 0.01766 0.01148 0.01349 -0.00798 -0.01265 -0.00673 -0.01139 -0.01341 -0.01808 0.02401 0.03245 0.01628 0.02472 0.02713 0.03557 -0.02636 -0.01789 -0.03411 -0.02565 0.00562 0.00565 0.01358 0.01362 -0.00795 -0.00619 -0.00641 -0.00465 1.86995 1.82355 3.30238 3.27948 1.82378 1.87114 1.82434 3.36702 3.35562 3.26339 1.82408 1.86606 1.86172 3.40756 3.33412 1.82373 1.85741 3.42532 1.82385 1.85847 1.85445 1.85584 1.83985 1.87230 1.93115 1.85207 1.83047 1.94649 2.02548 1.98736 1.81773 1.89306 1.83261 1.83459 1.83469 1.91025 1.79858 1.83538 1.90431 1.73308 1.92984 1.89782 1.83595 1.84315 1.81807 1.83016 3.09407 3.06320 3.11755 3.11976 2.99297 3.08201 3.06462 3.10003 3.19282 3.08959 3.06925 3.10070 3.12023 3.16120 3.12503 3.12866 0.29268 -1.70535 2.29707 0.29905 -1.66509 2.70468 0.40428 -1.50914 -1.04724 -2.99036 1.11294 -0.83018 3.03893 1.09582 3.05041 1.09774 -1.19801 3.13250 1.02447 -0.92820 -1.32147 2.89686 2.86033 0.79547 0.63192 -1.43294 -2.22381 2.06022 2.06123 0.06208 -0.73545 -2.65653 1.20358 -0.71749 -2.84376 -0.94861 -0.93433 0.96082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000051 0.089561 0.020150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.626031e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 375.6922216538 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) -0.0160491259 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.989692 0.000000 0.965028 1.554772 0.000000 4.203893 3.683682 4.995939 0.000000 4.189249 3.941661 4.911641 4.950255 0.000000 3.535625 3.491965 4.218077 5.062505 0.990358 0.000000 2.730578 3.158135 3.227305 5.553211 2.713332 1.725969 0.000000 3.163733 3.591110 3.411252 6.368646 3.168654 2.231676 0.965288 0.000000 5.042342 4.860352 5.725095 5.813013 0.965417 1.562869 3.170486 3.483996 0.000000 1.745085 2.249266 2.275902 4.978904 3.088044 2.198725 0.987658 1.551061 3.755663 0.000000 4.263339 3.591360 5.057085 0.965127 4.402263 4.659214 5.395464 6.156203 5.254013 4.885379 0.000000 4.300809 3.730009 5.182179 1.547872 3.683371 4.011881 4.916181 5.719396 4.472393 4.564888 0.985237 0.000000 4.311573 3.605119 4.715615 5.165066 2.756606 3.122504 4.188584 4.292228 3.334059 4.042385 4.391771 4.190653 0.000000 5.130445 4.354097 5.575004 5.315420 3.205322 3.783844 5.034771 5.187416 3.676635 4.918651 4.443078 4.253279 0.965104 0.000000 4.152647 3.581703 4.692390 4.979118 1.780528 2.246265 3.549564 3.752221 2.371179 3.567343 4.247772 3.841302 0.983186 1.547632 0.000000 4.853673 4.493884 5.790761 3.158102 2.756208 3.235570 4.441321 5.261374 3.284539 4.454662 2.748864 1.764287 4.318626 4.396088 3.624103 0.000000 5.753858 5.327276 6.674497 3.734654 3.180313 3.850990 5.231141 5.996056 3.519486 5.315110 3.219463 2.289437 4.613508 4.500073 3.946390 0.964955 0.000000 4.474760 4.138606 5.371175 3.695631 1.774025 2.322942 3.705025 4.450898 2.336499 3.827834 3.198779 2.286512 3.617913 3.799691 2.812678 0.983636 1.548900 0.000000 2.722369 1.734222 3.156002 3.235353 4.011291 3.980033 4.332290 4.742849 4.943027 3.619565 2.786389 3.137046 2.792251 3.252295 3.081944 4.242618 4.863540 3.985127 0.000000 3.130281 2.211147 3.566541 3.803674 3.403225 3.497395 4.117711 4.436561 4.274370 3.577804 3.173859 3.298566 1.813219 2.313950 2.194623 4.083100 4.607811 3.654581 0.980932 0.000000 3.090569 2.189844 3.714680 2.311630 3.959818 4.044893 4.571185 5.139921 4.901329 3.915242 1.805203 2.235471 3.184374 3.474453 3.294426 3.562792 4.163884 3.505132 0.981876 1.556142 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5432,1.9244,-.9202;.8439,1.9283,-.2199;2.2048,2.5618,-.6248;-2.606,1.4829,-1.432;.5257,-1.9755,.2222;1.2805,-1.5362,-.2449;2.5163,-.6244,-1.0326;3.3177,-.6602,-.4958;.7807,-2.9003,.3313;2.2127,.314,-.9812;-2.6075,1.0078,-.5919;-2.3436,.0861,-.8189;.2182,-.3983,2.462;-.5527,-.7002,2.958;.3124,-1.0357,1.7193;-1.8226,-1.5644,-1.161;-2.4678,-2.2,-.828;-.9936,-1.753,-.6662;-.4401,1.8504,.9432;-.2342,1.0798,1.5142;-1.221,1.5729,.4166; 1.0812578 0.9279982 0.7986356 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= 2.98D-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 -535.359285967878 -535.359285968 1 5.335138212027e+02 -2.017806588010e+03 5.732479212656e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.93D+01 1.54D+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= 1.10D+00 1.38D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.14D-02 1.47D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.55D-05 5.61D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.28D-08 2.51D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.25D-11 7.90D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.38D-14 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.440 -0.905 77.041 -0.406 -1.011 73.292 70.989 -0.203 71.688 -0.237 -1.380 67.714 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1781.100S Mon Apr 24 19:11:44 2023 -19.13100 -19.12378 -19.12365 -19.12266 -19.12119 -19.12106 -19.11026 -1.02749 -1.01635 -1.01485 -1.01207 -1.00244 -0.99962 -0.98973 -0.54248 -0.53231 -0.53210 -0.52968 -0.52918 -0.52776 -0.52128 -0.43267 -0.42421 -0.41678 -0.39755 -0.39020 -0.38775 -0.37222 -0.33268 -0.32453 -0.32336 -0.32146 -0.32113 -0.31849 -0.31328 0.00576 0.04349 0.04824 0.05636 0.08110 0.08950 0.10826 0.11042 0.11520 0.13149 0.13508 0.14450 0.14885 0.15564 0.16598 0.16821 0.17192 0.17758 0.18518 0.19231 0.20840 0.22051 0.22778 0.23347 0.23896 0.25145 0.25537 0.26066 0.26514 0.27216 0.27977 0.28322 0.29082 0.29609 0.30589 0.32152 0.33928 0.38565 0.38908 0.42648 0.44894 0.45970 0.49868 0.50478 0.50807 0.52209 0.53772 0.56106 0.57271 0.58762 0.59189 0.61118 0.62921 0.63737 0.65242 0.65824 0.93606 0.94457 0.96333 0.96980 0.97912 1.00057 1.00242 1.01011 1.01434 1.02575 1.03653 1.04800 1.06330 1.07421 1.08743 1.08882 1.10004 1.10831 1.11430 1.12214 1.14555 1.20357 1.23224 1.24381 1.26876 1.27560 1.28787 1.30041 1.30715 1.32555 1.33203 1.34137 1.35562 1.36624 1.37516 1.38459 1.41269 1.42391 1.44273 1.46445 1.46821 1.51988 1.57316 1.59578 1.60615 1.62515 1.63402 1.64771 1.65710 1.69411 1.71315 1.73503 1.74915 1.78361 1.80946 1.84667 2.01730 2.02287 2.02929 2.03437 2.03914 2.05168 2.25790 2.27887 2.29344 2.30789 2.34076 2.37244 2.37648 2.42401 2.56250 2.57246 2.57665 2.59851 2.60620 2.62075 2.69298 2.71206 2.72577 2.74175 2.76865 2.79080 2.79571 2.81748 3.07157 3.07536 3.08694 3.09586 3.09983 3.11207 3.11260 3.12435 3.12821 3.14062 3.14194 3.16049 3.16583 3.18405 3.28830 3.30400 3.30976 3.31346 3.32614 3.33377 3.35311 3.67870 3.68648 3.69263 3.71634 3.72304 3.73284 3.75152 3.89162 3.89800 3.90791 3.91275 3.91872 3.93216 3.93977 4.98205 4.99489 5.00169 5.01260 5.01804 5.03267 5.05726 5.36643 5.38554 5.39280 5.40261 5.41112 5.44538 5.47665 5.64501 5.65902 5.65954 5.66778 5.67325 5.68893 5.74975 49.87249 49.87799 49.88273 49.90605 49.91103 49.93749 49.95340 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 -0.762079 0.422131 0.322364 0.309379 -0.752723 0.440064 -0.749054 0.314580 0.332991 0.439032 -0.731671 0.418796 -0.742606 0.318481 0.415674 -0.746905 0.318758 0.424941 -0.809394 0.404993 0.412248 -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 -0.017584 0.020332 0.004558 -0.003496 -0.008451 -0.003206 0.007847 -0.00000 6.61282024e-01 -2.15389906e+00 6.17784208e-01 7.64402050e+01 -9.04572727e-01 7.70406679e+01 -4.05791245e-01 -1.01141917e+00 7.32918076e+01 -41.4713 -19.5197 -13.1918 -0.0014 -0.0005 0.0006 7.2839 29.3713 33.5651 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 -39.8049 24.8098 33.0553 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2701,2.3,-.2842;-.3845,2.0067,-.6145;-1.6286,2.8645,-.9799;2.225,1.6591,1.9622;-.7835,-1.8367,.164;-1.5406,-1.1984,.1501;-2.7468,.035,.0964;-3.2924,-.0992,-.6885;-1.1768,-2.7171,.2107;-2.2493,.8708,-.0746;2.422,.9361,1.354;1.9018,.1699,1.6904;.6339,-1.1213,-2.0894;1.4458,-1.6415,-2.1308;.1462,-1.4668,-1.3087;.9489,-1.2185,2.2166;1.5164,-1.9866,2.3555;.3303,-1.4797,1.4979;1.1796,1.4286,-1.0909;1.0284,.5363,-1.4693;1.6423,1.2669,-.2401; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2701,2.3,-.2842;-.3845,2.0067,-.6145;-1.6286,2.8645,-.9799;2.225,1.6591,1.9622;-.7835,-1.8367,.164;-1.5406,-1.1984,.1501;-2.7468,.035,.0964;-3.2924,-.0992,-.6885;-1.1768,-2.7171,.2107;-2.2493,.8708,-.0746;2.422,.9361,1.354;1.9018,.1699,1.6904;.6339,-1.1213,-2.0894;1.4458,-1.6415,-2.1308;.1462,-1.4668,-1.3087;.9489,-1.2185,2.2166;1.5164,-1.9866,2.3555;.3303,-1.4797,1.4979;1.1796,1.4286,-1.0909;1.0284,.5363,-1.4693;1.6423,1.2669,-.2401; 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/ CONF138 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 35 375.6922216538 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) -0.0160491259 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989692 0.000000 0.965028 1.554772 0.000000 4.203893 3.683682 4.995939 0.000000 4.189249 3.941661 4.911641 4.950255 0.000000 3.535625 3.491965 4.218077 5.062505 0.990358 0.000000 2.730578 3.158135 3.227305 5.553211 2.713332 1.725969 0.000000 3.163733 3.591110 3.411252 6.368646 3.168654 2.231676 0.965288 0.000000 5.042342 4.860352 5.725095 5.813013 0.965417 1.562869 3.170486 3.483996 0.000000 1.745085 2.249266 2.275902 4.978904 3.088044 2.198725 0.987658 1.551061 3.755663 0.000000 4.263339 3.591360 5.057085 0.965127 4.402263 4.659214 5.395464 6.156203 5.254013 4.885379 0.000000 4.300809 3.730009 5.182179 1.547872 3.683371 4.011881 4.916181 5.719396 4.472393 4.564888 0.985237 0.000000 4.311573 3.605119 4.715615 5.165066 2.756606 3.122504 4.188584 4.292228 3.334059 4.042385 4.391771 4.190653 0.000000 5.130445 4.354097 5.575004 5.315420 3.205322 3.783844 5.034771 5.187416 3.676635 4.918651 4.443078 4.253279 0.965104 0.000000 4.152647 3.581703 4.692390 4.979118 1.780528 2.246265 3.549564 3.752221 2.371179 3.567343 4.247772 3.841302 0.983186 1.547632 0.000000 4.853673 4.493884 5.790761 3.158102 2.756208 3.235570 4.441321 5.261374 3.284539 4.454662 2.748864 1.764287 4.318626 4.396088 3.624103 0.000000 5.753858 5.327276 6.674497 3.734654 3.180313 3.850990 5.231141 5.996056 3.519486 5.315110 3.219463 2.289437 4.613508 4.500073 3.946390 0.964955 0.000000 4.474760 4.138606 5.371175 3.695631 1.774025 2.322942 3.705025 4.450898 2.336499 3.827834 3.198779 2.286512 3.617913 3.799691 2.812678 0.983636 1.548900 0.000000 2.722369 1.734222 3.156002 3.235353 4.011291 3.980033 4.332290 4.742849 4.943027 3.619565 2.786389 3.137046 2.792251 3.252295 3.081944 4.242618 4.863540 3.985127 0.000000 3.130281 2.211147 3.566541 3.803674 3.403225 3.497395 4.117711 4.436561 4.274370 3.577804 3.173859 3.298566 1.813219 2.313950 2.194623 4.083100 4.607811 3.654581 0.980932 0.000000 3.090569 2.189844 3.714680 2.311630 3.959818 4.044893 4.571185 5.139921 4.901329 3.915242 1.805203 2.235471 3.184374 3.474453 3.294426 3.562792 4.163884 3.505132 0.981876 1.556142 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5432,1.9244,-.9202;.8439,1.9283,-.2199;2.2048,2.5618,-.6248;-2.606,1.4829,-1.432;.5257,-1.9755,.2222;1.2805,-1.5362,-.2449;2.5163,-.6244,-1.0326;3.3177,-.6602,-.4958;.7807,-2.9003,.3313;2.2127,.314,-.9812;-2.6075,1.0078,-.5919;-2.3436,.0861,-.8189;.2182,-.3983,2.462;-.5527,-.7002,2.958;.3124,-1.0357,1.7193;-1.8226,-1.5644,-1.161;-2.4678,-2.2,-.828;-.9936,-1.753,-.6662;-.4401,1.8504,.9432;-.2342,1.0798,1.5142;-1.221,1.5729,.4166; 1.0812578 0.9279982 0.7986356 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= 2.98D-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 -535.359285967883 -535.359285968 1 5.335138039038e+02 -2.017806582724e+03 5.732479332785e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT45.600S Mon Apr 24 19:11:50 2023 -19.13100 -19.12378 -19.12365 -19.12266 -19.12119 -19.12106 -19.11026 -1.02749 -1.01635 -1.01485 -1.01207 -1.00244 -0.99962 -0.98973 -0.54248 -0.53231 -0.53210 -0.52968 -0.52918 -0.52776 -0.52128 -0.43267 -0.42421 -0.41678 -0.39755 -0.39020 -0.38775 -0.37222 -0.33268 -0.32453 -0.32336 -0.32146 -0.32113 -0.31849 -0.31328 0.00576 0.04349 0.04825 0.05636 0.08110 0.08950 0.10826 0.11042 0.11520 0.13149 0.13508 0.14450 0.14885 0.15564 0.16598 0.16821 0.17192 0.17758 0.18518 0.19231 0.20840 0.22051 0.22778 0.23347 0.23896 0.25145 0.25537 0.26066 0.26514 0.27216 0.27977 0.28322 0.29082 0.29609 0.30589 0.32152 0.33928 0.38565 0.38908 0.42648 0.44894 0.45970 0.49868 0.50478 0.50807 0.52209 0.53772 0.56106 0.57271 0.58762 0.59189 0.61118 0.62921 0.63737 0.65242 0.65824 0.93606 0.94457 0.96333 0.96980 0.97912 1.00057 1.00242 1.01011 1.01434 1.02575 1.03653 1.04800 1.06330 1.07421 1.08743 1.08882 1.10004 1.10831 1.11430 1.12214 1.14555 1.20357 1.23224 1.24381 1.26876 1.27560 1.28787 1.30041 1.30715 1.32555 1.33203 1.34137 1.35562 1.36624 1.37516 1.38459 1.41269 1.42391 1.44273 1.46445 1.46821 1.51988 1.57316 1.59578 1.60615 1.62515 1.63402 1.64771 1.65710 1.69411 1.71315 1.73503 1.74915 1.78361 1.80946 1.84667 2.01730 2.02287 2.02929 2.03438 2.03914 2.05168 2.25790 2.27887 2.29344 2.30789 2.34076 2.37244 2.37648 2.42401 2.56250 2.57246 2.57665 2.59851 2.60620 2.62075 2.69298 2.71206 2.72577 2.74175 2.76865 2.79080 2.79571 2.81748 3.07157 3.07536 3.08694 3.09586 3.09983 3.11207 3.11260 3.12435 3.12821 3.14062 3.14194 3.16049 3.16583 3.18405 3.28830 3.30400 3.30976 3.31346 3.32614 3.33377 3.35311 3.67870 3.68648 3.69263 3.71634 3.72304 3.73284 3.75152 3.89162 3.89800 3.90791 3.91275 3.91872 3.93216 3.93977 4.98205 4.99490 5.00169 5.01260 5.01804 5.03267 5.05726 5.36643 5.38554 5.39280 5.40261 5.41112 5.44538 5.47665 5.64501 5.65902 5.65954 5.66778 5.67325 5.68893 5.74975 49.87249 49.87799 49.88273 49.90605 49.91103 49.93749 49.95340 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 -0.762079 0.422131 0.322364 0.309379 -0.752723 0.440064 -0.749053 0.314580 0.332991 0.439032 -0.731670 0.418796 -0.742605 0.318481 0.415673 -0.746905 0.318758 0.424941 -0.809395 0.404993 0.412248 -0.00000 1.6808 -5.4747 1.5703 5.9382 -38.2630 -36.8809 -56.1762 7.3207 2.6842 -9.9879 5.5104 6.8925 -12.4029 7.3207 2.6842 -9.9879 51.3063 -49.6499 12.3556 10.9436 -8.9681 2.1921 -30.5657 -3.0191 -0.8156 10.3406 -743.8138 -537.0713 -490.9059 81.3930 41.9695 47.7916 -45.0762 -26.0596 -43.2752 -165.8923 -238.3595 -213.9952 -31.4241 24.0286 -6.8459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF138 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.359286 RMSD=4.256e-09 Dipole=-0.8481305,-2.1639973,-0.2366914 Quadrupole=-2.115251,9.0009817,-6.8857307,-4.0559228,8.3261609,-0.7461283 PG=C01 [X(H14O7)] 0 -1.2701144314 2.3000128346 -0.2841652442 0 -0.3844853583 2.0066824662 -0.6144799086 0 -1.6286096253 2.8645469792 -0.979909867 0 2.2249821946 1.6590944356 1.9622186569 0 -0.7835305308 -1.8366727065 0.1640287146 0 -1.5406423734 -1.1983967457 0.1501016109 0 -2.7468461947 0.0349553276 0.0964072925 0 -3.2924143129 -0.0991505716 -0.6885466341 0 -1.1768095628 -2.7171161419 0.2107299581 0 -2.249314877 0.8708227282 -0.0746363924 0 2.4220385182 0.9360716425 1.3540437626 0 1.9018042717 0.1699494793 1.690353327 0 0.6339041023 -1.1213093504 -2.0894150044 0 1.4457743223 -1.6414838324 -2.1307890441 0 0.1462043131 -1.4667837757 -1.3087420356 0 0.9489484175 -1.2185146778 2.2166070591 0 1.5163549997 -1.9865658072 2.3554778175 0 0.3302976822 -1.4797342294 1.4978751555 0 1.179590111 1.4285639343 -1.0908973076 0 1.0284295845 0.5362791482 -1.469323433 0 1.6423264319 1.2668802036 -0.2401243667 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2701,2.3,-.2842;-.3845,2.0067,-.6145;-1.6286,2.8645,-.9799;2.225,1.6591,1.9622;-.7835,-1.8367,.164;-1.5406,-1.1984,.1501;-2.7468,.035,.0964;-3.2924,-.0992,-.6885;-1.1768,-2.7171,.2107;-2.2493,.8708,-.0746;2.422,.9361,1.354;1.9018,.1699,1.6904;.6339,-1.1213,-2.0894;1.4458,-1.6415,-2.1308;.1462,-1.4668,-1.3087;.9489,-1.2185,2.2166;1.5164,-1.9866,2.3555;.3303,-1.4797,1.4979;1.1796,1.4286,-1.0909;1.0284,.5363,-1.4693;1.6423,1.2669,-.2401; 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/ CONF138 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 35 375.6922216538 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) -0.0160491259 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989692 0.000000 0.965028 1.554772 0.000000 4.203893 3.683682 4.995939 0.000000 4.189249 3.941661 4.911641 4.950255 0.000000 3.535625 3.491965 4.218077 5.062505 0.990358 0.000000 2.730578 3.158135 3.227305 5.553211 2.713332 1.725969 0.000000 3.163733 3.591110 3.411252 6.368646 3.168654 2.231676 0.965288 0.000000 5.042342 4.860352 5.725095 5.813013 0.965417 1.562869 3.170486 3.483996 0.000000 1.745085 2.249266 2.275902 4.978904 3.088044 2.198725 0.987658 1.551061 3.755663 0.000000 4.263339 3.591360 5.057085 0.965127 4.402263 4.659214 5.395464 6.156203 5.254013 4.885379 0.000000 4.300809 3.730009 5.182179 1.547872 3.683371 4.011881 4.916181 5.719396 4.472393 4.564888 0.985237 0.000000 4.311573 3.605119 4.715615 5.165066 2.756606 3.122504 4.188584 4.292228 3.334059 4.042385 4.391771 4.190653 0.000000 5.130445 4.354097 5.575004 5.315420 3.205322 3.783844 5.034771 5.187416 3.676635 4.918651 4.443078 4.253279 0.965104 0.000000 4.152647 3.581703 4.692390 4.979118 1.780528 2.246265 3.549564 3.752221 2.371179 3.567343 4.247772 3.841302 0.983186 1.547632 0.000000 4.853673 4.493884 5.790761 3.158102 2.756208 3.235570 4.441321 5.261374 3.284539 4.454662 2.748864 1.764287 4.318626 4.396088 3.624103 0.000000 5.753858 5.327276 6.674497 3.734654 3.180313 3.850990 5.231141 5.996056 3.519486 5.315110 3.219463 2.289437 4.613508 4.500073 3.946390 0.964955 0.000000 4.474760 4.138606 5.371175 3.695631 1.774025 2.322942 3.705025 4.450898 2.336499 3.827834 3.198779 2.286512 3.617913 3.799691 2.812678 0.983636 1.548900 0.000000 2.722369 1.734222 3.156002 3.235353 4.011291 3.980033 4.332290 4.742849 4.943027 3.619565 2.786389 3.137046 2.792251 3.252295 3.081944 4.242618 4.863540 3.985127 0.000000 3.130281 2.211147 3.566541 3.803674 3.403225 3.497395 4.117711 4.436561 4.274370 3.577804 3.173859 3.298566 1.813219 2.313950 2.194623 4.083100 4.607811 3.654581 0.980932 0.000000 3.090569 2.189844 3.714680 2.311630 3.959818 4.044893 4.571185 5.139921 4.901329 3.915242 1.805203 2.235471 3.184374 3.474453 3.294426 3.562792 4.163884 3.505132 0.981876 1.556142 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5432,1.9244,-.9202;.8439,1.9283,-.2199;2.2048,2.5618,-.6248;-2.606,1.4829,-1.432;.5257,-1.9755,.2222;1.2805,-1.5362,-.2449;2.5163,-.6244,-1.0326;3.3177,-.6602,-.4958;.7807,-2.9003,.3313;2.2127,.314,-.9812;-2.6075,1.0078,-.5919;-2.3436,.0861,-.8189;.2182,-.3983,2.462;-.5527,-.7002,2.958;.3124,-1.0357,1.7193;-1.8226,-1.5644,-1.161;-2.4678,-2.2,-.828;-.9936,-1.753,-.6662;-.4401,1.8504,.9432;-.2342,1.0798,1.5142;-1.221,1.5729,.4166; 1.0812578 0.9279982 0.7986356 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= 2.98D-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 -535.359285967883 -535.359285968 1 5.335138039038e+02 -2.017806582724e+03 5.732479332785e+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 7.8045 158.86 0.0294 0.000 35 36 0.69005 -535.072476039 2 Singlet-A 7.8810 157.32 0.0142 0.000 32 36 0.14885 33 36 -0.12712 34 36 0.64804 3 Singlet-A 7.9799 155.37 0.0359 0.000 31 36 0.19897 32 36 0.49518 33 36 -0.35698 34 36 -0.20295 34 37 0.11345 4 Singlet-A 7.9933 155.11 0.0171 0.000 30 36 0.13628 31 36 0.23190 32 36 0.31251 33 36 0.54053 5 Singlet-A 8.0381 154.25 0.1432 0.000 31 36 0.59927 32 36 -0.30036 6 Singlet-A 8.0661 153.71 0.1069 0.000 30 36 0.65866 30 37 -0.10721 33 36 -0.12841 7 Singlet-A 8.2544 150.20 0.1639 0.000 29 36 0.67819 29 38 -0.10837 8 Singlet-A 8.8930 139.42 0.0089 0.000 32 37 0.17542 33 36 -0.13156 33 38 0.12445 34 38 0.12660 35 37 0.57885 35 38 0.13644 35 40 0.10011 9 Singlet-A 8.9252 138.91 0.0209 0.000 32 36 -0.14789 32 38 0.19541 33 37 0.28788 34 37 0.37899 34 38 -0.14213 35 38 0.36231 10 Singlet-A 9.0067 137.66 0.0358 0.000 32 37 0.22349 34 37 -0.29441 35 37 -0.28851 35 38 0.45154 11 Singlet-A 9.0549 136.92 0.0257 0.000 30 36 0.16702 30 37 0.34703 30 38 -0.11756 32 37 0.31377 33 38 0.23480 34 37 0.16722 34 38 0.18132 34 39 0.13372 35 37 -0.15129 12 Singlet-A 9.0690 136.71 0.0052 0.000 28 36 0.10477 31 37 -0.16280 31 38 -0.11280 31 39 0.17595 32 38 0.24841 33 36 -0.10818 33 37 0.31413 33 39 0.14597 34 37 -0.13431 34 38 0.16885 34 39 -0.20369 35 37 -0.14923 35 38 -0.23725 13 Singlet-A 9.0744 136.63 0.0126 0.000 30 37 0.35777 31 37 -0.25324 31 39 0.15324 32 37 -0.29352 32 38 -0.11639 33 37 0.16161 34 37 -0.14063 34 38 0.10677 35 38 0.16817 14 Singlet-A 9.0939 136.34 0.0595 0.000 30 37 0.11726 31 36 -0.13963 31 37 0.39300 33 38 -0.18323 33 39 0.27372 34 38 0.19528 34 39 -0.25544 35 38 0.15709 15 Singlet-A 9.2032 134.72 0.0072 0.000 29 37 -0.12372 30 37 -0.17564 31 38 0.22922 32 38 0.10142 33 37 -0.20111 34 37 0.24163 34 38 0.45300 16 Singlet-A 9.2346 134.26 0.0219 0.000 28 36 -0.20066 31 38 0.20223 32 38 0.23808 35 39 0.56377 17 Singlet-A 9.2487 134.06 0.0111 0.000 31 37 0.34580 31 38 0.17857 31 39 -0.13437 32 37 -0.13008 32 38 0.12627 33 37 0.29926 33 39 -0.10334 34 37 -0.29320 34 39 0.17158 35 39 -0.16229 18 Singlet-A 9.2748 133.68 0.0073 0.000 30 37 -0.14869 31 38 -0.23741 32 37 -0.31242 32 38 -0.10780 33 38 0.47150 33 39 0.11015 35 39 0.14221 19 Singlet-A 9.2880 133.49 0.0318 0.000 28 36 0.23225 30 38 0.35677 31 38 -0.15895 32 38 -0.22848 33 37 0.12948 33 38 -0.12500 33 39 -0.11528 34 38 0.14993 34 39 0.21274 35 39 0.26920 20 Singlet-A 9.3179 133.06 0.0366 0.000 28 36 0.16380 30 37 0.26212 30 38 0.27639 31 38 -0.14503 32 38 0.37839 33 37 -0.27379 33 38 0.10645 PT1559.700S Mon Apr 24 19:15:06 2023 -19.13100 -19.12378 -19.12365 -19.12266 -19.12119 -19.12106 -19.11026 -1.02749 -1.01635 -1.01485 -1.01207 -1.00244 -0.99962 -0.98973 -0.54248 -0.53231 -0.53210 -0.52968 -0.52918 -0.52776 -0.52128 -0.43267 -0.42421 -0.41678 -0.39755 -0.39020 -0.38775 -0.37222 -0.33268 -0.32453 -0.32336 -0.32146 -0.32113 -0.31849 -0.31328 0.00576 0.04349 0.04825 0.05636 0.08110 0.08950 0.10826 0.11042 0.11520 0.13149 0.13508 0.14450 0.14885 0.15564 0.16598 0.16821 0.17192 0.17758 0.18518 0.19231 0.20840 0.22051 0.22778 0.23347 0.23896 0.25145 0.25537 0.26066 0.26514 0.27216 0.27977 0.28322 0.29082 0.29609 0.30589 0.32152 0.33928 0.38565 0.38908 0.42648 0.44894 0.45970 0.49868 0.50478 0.50807 0.52209 0.53772 0.56106 0.57271 0.58762 0.59189 0.61118 0.62921 0.63737 0.65242 0.65824 0.93606 0.94457 0.96333 0.96980 0.97912 1.00057 1.00242 1.01011 1.01434 1.02575 1.03653 1.04800 1.06330 1.07421 1.08743 1.08882 1.10004 1.10831 1.11430 1.12214 1.14555 1.20357 1.23224 1.24381 1.26876 1.27560 1.28787 1.30041 1.30715 1.32555 1.33203 1.34137 1.35562 1.36624 1.37516 1.38459 1.41269 1.42391 1.44273 1.46445 1.46821 1.51988 1.57316 1.59578 1.60615 1.62515 1.63402 1.64771 1.65710 1.69411 1.71315 1.73503 1.74915 1.78361 1.80946 1.84667 2.01730 2.02287 2.02929 2.03438 2.03914 2.05168 2.25790 2.27887 2.29344 2.30789 2.34076 2.37244 2.37648 2.42401 2.56250 2.57246 2.57665 2.59851 2.60620 2.62075 2.69298 2.71206 2.72577 2.74175 2.76865 2.79080 2.79571 2.81748 3.07157 3.07536 3.08694 3.09586 3.09983 3.11207 3.11260 3.12435 3.12821 3.14062 3.14194 3.16049 3.16583 3.18405 3.28830 3.30400 3.30976 3.31346 3.32614 3.33377 3.35311 3.67870 3.68648 3.69263 3.71634 3.72304 3.73284 3.75152 3.89162 3.89800 3.90791 3.91275 3.91872 3.93216 3.93977 4.98205 4.99490 5.00169 5.01260 5.01804 5.03267 5.05726 5.36643 5.38554 5.39280 5.40261 5.41112 5.44538 5.47665 5.64501 5.65902 5.65954 5.66778 5.67325 5.68893 5.74975 49.87249 49.87799 49.88273 49.90605 49.91103 49.93749 49.95340 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 -0.762079 0.422131 0.322364 0.309379 -0.752723 0.440064 -0.749053 0.314580 0.332991 0.439032 -0.731670 0.418796 -0.742605 0.318481 0.415673 -0.746905 0.318758 0.424941 -0.809395 0.404993 0.412248 0.00000 1.6808 -5.4747 1.5703 5.9382 -38.2630 -36.8809 -56.1762 7.3207 2.6842 -9.9879 5.5104 6.8925 -12.4029 7.3207 2.6842 -9.9879 51.3063 -49.6499 12.3556 10.9436 -8.9681 2.1921 -30.5657 -3.0191 -0.8156 10.3406 -743.8138 -537.0713 -490.9059 81.3930 41.9695 47.7916 -45.0762 -26.0596 -43.2752 -165.8923 -238.3595 -213.9952 -31.4241 24.0286 -6.8459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF138 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.359286 RMSD=4.256e-09 PG=C01 [X(H14O7)] 0 -1.2701144314 2.3000128346 -0.2841652442 0 -0.3844853583 2.0066824662 -0.6144799086 0 -1.6286096253 2.8645469792 -0.979909867 0 2.2249821946 1.6590944356 1.9622186569 0 -0.7835305308 -1.8366727065 0.1640287146 0 -1.5406423734 -1.1983967457 0.1501016109 0 -2.7468461947 0.0349553276 0.0964072925 0 -3.2924143129 -0.0991505716 -0.6885466341 0 -1.1768095628 -2.7171161419 0.2107299581 0 -2.249314877 0.8708227282 -0.0746363924 0 2.4220385182 0.9360716425 1.3540437626 0 1.9018042717 0.1699494793 1.690353327 0 0.6339041023 -1.1213093504 -2.0894150044 0 1.4457743223 -1.6414838324 -2.1307890441 0 0.1462043131 -1.4667837757 -1.3087420356 0 0.9489484175 -1.2185146778 2.2166070591 0 1.5163549997 -1.9865658072 2.3554778175 0 0.3302976822 -1.4797342294 1.4978751555 0 1.179590111 1.4285639343 -1.0908973076 0 1.0284295845 0.5362791482 -1.469323433 0 1.6423264319 1.2668802036 -0.2401243667 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.2701,2.3,-.2842;-.3845,2.0067,-.6145;-1.6286,2.8645,-.9799;2.225,1.6591,1.9622;-.7835,-1.8367,.164;-1.5406,-1.1984,.1501;-2.7468,.035,.0964;-3.2924,-.0992,-.6885;-1.1768,-2.7171,.2107;-2.2493,.8708,-.0746;2.422,.9361,1.354;1.9018,.1699,1.6904;.6339,-1.1213,-2.0894;1.4458,-1.6415,-2.1308;.1462,-1.4668,-1.3087;.9489,-1.2185,2.2166;1.5164,-1.9866,2.3555;.3303,-1.4797,1.4979;1.1796,1.4286,-1.0909;1.0284,.5363,-1.4693;1.6423,1.2669,-.2401; 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/ CONF138 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 35 375.6922216538 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) -0.0160491259 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989692 0.000000 0.965028 1.554772 0.000000 4.203893 3.683682 4.995939 0.000000 4.189249 3.941661 4.911641 4.950255 0.000000 3.535625 3.491965 4.218077 5.062505 0.990358 0.000000 2.730578 3.158135 3.227305 5.553211 2.713332 1.725969 0.000000 3.163733 3.591110 3.411252 6.368646 3.168654 2.231676 0.965288 0.000000 5.042342 4.860352 5.725095 5.813013 0.965417 1.562869 3.170486 3.483996 0.000000 1.745085 2.249266 2.275902 4.978904 3.088044 2.198725 0.987658 1.551061 3.755663 0.000000 4.263339 3.591360 5.057085 0.965127 4.402263 4.659214 5.395464 6.156203 5.254013 4.885379 0.000000 4.300809 3.730009 5.182179 1.547872 3.683371 4.011881 4.916181 5.719396 4.472393 4.564888 0.985237 0.000000 4.311573 3.605119 4.715615 5.165066 2.756606 3.122504 4.188584 4.292228 3.334059 4.042385 4.391771 4.190653 0.000000 5.130445 4.354097 5.575004 5.315420 3.205322 3.783844 5.034771 5.187416 3.676635 4.918651 4.443078 4.253279 0.965104 0.000000 4.152647 3.581703 4.692390 4.979118 1.780528 2.246265 3.549564 3.752221 2.371179 3.567343 4.247772 3.841302 0.983186 1.547632 0.000000 4.853673 4.493884 5.790761 3.158102 2.756208 3.235570 4.441321 5.261374 3.284539 4.454662 2.748864 1.764287 4.318626 4.396088 3.624103 0.000000 5.753858 5.327276 6.674497 3.734654 3.180313 3.850990 5.231141 5.996056 3.519486 5.315110 3.219463 2.289437 4.613508 4.500073 3.946390 0.964955 0.000000 4.474760 4.138606 5.371175 3.695631 1.774025 2.322942 3.705025 4.450898 2.336499 3.827834 3.198779 2.286512 3.617913 3.799691 2.812678 0.983636 1.548900 0.000000 2.722369 1.734222 3.156002 3.235353 4.011291 3.980033 4.332290 4.742849 4.943027 3.619565 2.786389 3.137046 2.792251 3.252295 3.081944 4.242618 4.863540 3.985127 0.000000 3.130281 2.211147 3.566541 3.803674 3.403225 3.497395 4.117711 4.436561 4.274370 3.577804 3.173859 3.298566 1.813219 2.313950 2.194623 4.083100 4.607811 3.654581 0.980932 0.000000 3.090569 2.189844 3.714680 2.311630 3.959818 4.044893 4.571185 5.139921 4.901329 3.915242 1.805203 2.235471 3.184374 3.474453 3.294426 3.562792 4.163884 3.505132 0.981876 1.556142 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.5432,1.9244,-.9202;.8439,1.9283,-.2199;2.2048,2.5618,-.6248;-2.606,1.4829,-1.432;.5257,-1.9755,.2222;1.2805,-1.5362,-.2449;2.5163,-.6244,-1.0326;3.3177,-.6602,-.4958;.7807,-2.9003,.3313;2.2127,.314,-.9812;-2.6075,1.0078,-.5919;-2.3436,.0861,-.8189;.2182,-.3983,2.462;-.5527,-.7002,2.958;.3124,-1.0357,1.7193;-1.8226,-1.5644,-1.161;-2.4678,-2.2,-.828;-.9936,-1.753,-.6662;-.4401,1.8504,.9432;-.2342,1.0798,1.5142;-1.221,1.5729,.4166; 1.0812578 0.9279982 0.7986356 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= 1.80D-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 -535.364852634475 -535.378153963153 -0.013301328677 -535.378213220701 -0.000059257548 -535.378224895964 -0.000011675263 -535.378231477543 -0.000006581579 -535.378231520327 -0.000000042784 -535.378231531795 -0.000000011468 -535.378231532008 -0.000000000213 -535.378231532 8 5.334688994890e+02 -2.017912111622e+03 5.733794210272e+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. PT480.600S Mon Apr 24 19:16:07 2023 -19.13068 -19.12365 -19.12344 -19.12250 -19.12098 -19.12084 -19.11006 -1.02661 -1.01536 -1.01387 -1.01102 -1.00139 -0.99859 -0.98866 -0.54146 -0.53119 -0.53108 -0.52860 -0.52809 -0.52665 -0.52023 -0.43270 -0.42434 -0.41692 -0.39784 -0.39043 -0.38797 -0.37256 -0.33293 -0.32473 -0.32368 -0.32168 -0.32140 -0.31871 -0.31355 0.00459 0.04195 0.04653 0.05502 0.07927 0.08784 0.10667 0.10898 0.11434 0.13060 0.13356 0.14376 0.14766 0.15442 0.16395 0.16694 0.16966 0.17543 0.18362 0.19002 0.20641 0.21739 0.22441 0.22795 0.23564 0.24877 0.25238 0.25607 0.25883 0.26850 0.27627 0.27890 0.28741 0.29388 0.30289 0.31324 0.33114 0.36948 0.37428 0.41470 0.43505 0.44309 0.48112 0.48398 0.48827 0.49991 0.51137 0.51536 0.52268 0.54062 0.54253 0.55569 0.56751 0.58356 0.59335 0.60446 0.61340 0.61558 0.62950 0.63971 0.65395 0.65852 0.68671 0.68871 0.71664 0.74051 0.75001 0.76928 0.78576 0.80597 0.81518 0.82135 0.82885 0.83667 0.83705 0.84577 0.84918 0.86713 0.87149 0.88187 0.89949 0.90282 0.90805 0.92943 0.93286 0.94438 0.95490 0.96567 0.97970 0.98777 0.99186 1.00711 1.01813 1.03205 1.04511 1.05483 1.05805 1.06105 1.06509 1.06886 1.09318 1.09928 1.10960 1.11813 1.12110 1.12633 1.13461 1.14379 1.14736 1.15745 1.19867 1.20378 1.21676 1.22998 1.23975 1.25050 1.25651 1.28879 1.31051 1.31922 1.33138 1.34461 1.35829 1.36953 1.37509 1.39258 1.42109 1.44718 1.47651 1.49670 1.51910 1.52246 1.53403 1.55919 1.56711 1.57545 1.59300 1.59640 1.60916 1.61321 1.63734 1.65441 1.67340 1.71891 1.74297 1.76864 1.80489 1.85174 1.85942 1.87402 1.91014 2.00711 2.06262 2.18813 2.20053 2.21794 2.21899 2.23756 2.25718 2.28436 2.29847 2.67567 2.68594 2.70686 2.73366 2.75120 2.75645 2.76770 2.79375 2.80904 2.82650 2.87048 2.88138 2.88387 2.95018 3.08420 3.09029 3.10778 3.11681 3.14916 3.15571 3.17816 3.19133 3.20380 3.22858 3.24650 3.26161 3.27594 3.29274 3.32094 3.32649 3.33890 3.36158 3.37334 3.38058 3.40380 3.43127 3.43391 3.45013 3.45925 3.46271 3.48943 3.49669 3.51778 3.53450 3.54983 3.58022 3.58873 3.59358 3.63402 3.77250 3.79622 3.79882 3.82320 3.83844 3.90818 3.94789 4.00956 4.01481 4.02524 4.03218 4.04134 4.05986 4.10363 4.12449 4.14994 4.17862 4.20048 4.21613 4.24954 4.26861 4.29393 4.31234 4.32683 4.33811 4.34771 4.38531 4.40864 4.61782 4.63838 4.64452 4.64799 4.65079 4.66342 4.75580 4.83359 4.84182 4.85024 4.85664 4.86361 4.87731 4.90016 5.02859 5.03553 5.05153 5.05463 5.08831 5.09123 5.10926 5.14315 5.14745 5.15219 5.16005 5.19778 5.21970 5.25883 5.27267 5.28478 5.28725 5.29810 5.31645 5.32522 5.34167 5.34983 5.36650 5.37295 5.38430 5.40075 5.42152 5.43293 5.44248 5.45202 5.45927 5.46431 5.47133 5.48003 5.56593 5.57571 5.57913 5.58158 5.58386 5.59094 5.60184 5.61560 5.64533 5.67449 5.68410 5.68660 5.70794 5.71376 5.74979 5.76379 5.79069 5.80683 5.88148 5.90588 5.92847 5.96604 6.92356 6.93493 6.94098 6.96769 6.97702 6.99243 6.99716 7.00088 7.00736 7.01479 7.04844 7.07114 7.09800 7.14065 14.37172 14.38118 14.38591 14.38869 14.39180 14.39287 14.39788 14.40013 14.40304 14.40448 14.40747 14.41268 14.42585 14.43298 14.44188 14.45030 14.45578 14.46191 14.46580 14.47704 14.48707 14.65917 14.66222 14.66566 14.67157 14.67724 14.68285 14.69841 15.04846 15.05972 15.06126 15.06626 15.06758 15.06922 15.07606 50.00131 50.00550 50.00842 50.01539 50.01759 50.05097 50.07806 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 -0.821063 0.508494 0.301239 0.290825 -0.792916 0.513139 -0.805277 0.294523 0.296286 0.506367 -0.784106 0.493264 -0.797167 0.294605 0.494208 -0.811244 0.300602 0.502848 -0.902339 0.453918 0.463798 -0.00000 1.6395 -5.2833 1.4685 5.7234 -38.1250 -36.7074 -55.2913 6.9668 2.5594 -9.5617 5.2496 6.6672 -11.9168 6.9668 2.5594 -9.5617 49.3516 -47.8880 11.9865 10.5890 -8.7008 2.1423 -29.3190 -2.5598 -0.8187 10.1336 -741.0983 -535.9834 -484.1553 77.7646 40.2186 45.8828 -43.5146 -25.1354 -41.1734 -165.2661 -236.1523 -212.2287 -30.0315 23.1163 -6.3493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF138 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3782315 RMSD=8.133e-09 Dipole=-0.8312878,-2.0816295,-0.2150581 Quadrupole=-2.0253078,8.6533461,-6.6280383,-3.8438609,7.9611628,-0.723416 PG=C01 [X(H14O7)] 0 -1.2701144314 2.3000128346 -0.2841652442 0 -0.3844853583 2.0066824662 -0.6144799086 0 -1.6286096253 2.8645469792 -0.979909867 0 2.2249821946 1.6590944356 1.9622186569 0 -0.7835305308 -1.8366727065 0.1640287146 0 -1.5406423734 -1.1983967457 0.1501016109 0 -2.7468461947 0.0349553276 0.0964072925 0 -3.2924143129 -0.0991505716 -0.6885466341 0 -1.1768095628 -2.7171161419 0.2107299581 0 -2.249314877 0.8708227282 -0.0746363924 0 2.4220385182 0.9360716425 1.3540437626 0 1.9018042717 0.1699494793 1.690353327 0 0.6339041023 -1.1213093504 -2.0894150044 0 1.4457743223 -1.6414838324 -2.1307890441 0 0.1462043131 -1.4667837757 -1.3087420356 0 0.9489484175 -1.2185146778 2.2166070591 0 1.5163549997 -1.9865658072 2.3554778175 0 0.3302976822 -1.4797342294 1.4978751555 0 1.179590111 1.4285639343 -1.0908973076 0 1.0284295845 0.5362791482 -1.469323433 0 1.6423264319 1.2668802036 -0.2401243667