Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF110 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8406,.3809,.7159;1.7894,-.0173,-.1954;2.7787,.4603,.9154;.7947,-.0332,2.1531;-2.9937,-.1489,-.5718;1.2282,-3.5726,-1.6805;-.8016,-2.3911,.3647;-1.2925,-1.5805,.1079;-.4313,1.3277,-2.2227;-.0883,1.9826,-1.5948;-.0201,-2.0549,.8154;-1.0752,.826,-1.6875;-2.0482,-.077,-.4062;-1.9561,.5507,.3562;.1799,-.0855,2.9102;-.2437,-.9445,2.8196;.5261,-2.9719,-1.9492;-.01,-2.8421,-1.1361;.5129,2.7303,.1365;1.0791,1.9667,.3782;1.0258,3.5149,.3523;1.6574,-.4603,-1.7866;.9331,.1464,-2.0455;1.2765,-1.3603,-1.8662;-1.6065,1.613,1.6279;-.9545,2.1703,1.1648;-1.0475,1.0258,2.1778; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211480/Gau-15132.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211480/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #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 9Agua-solo CONF110 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 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 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 1 1 0 1 0 1 1 1 0 1 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 5 6 7 7 7 8 9 9 9 12 13 14 15 15 17 17 19 19 19 22 22 25 25 2 3 4 20 22 15 13 17 8 11 18 13 10 12 23 13 14 25 16 27 18 24 20 21 26 23 24 26 27 0.9958 0.9624 1.8251 1.7913 1.657 0.9766 0.9627 0.9623 0.9818 0.9628 1.7557 1.7594 0.97 0.9761 1.8134 1.845 0.9919 1.6935 0.9621 1.8105 0.9825 1.7797 0.9808 0.9619 1.8773 0.9797 0.9805 0.9748 0.9796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 4 8 8 11 10 10 12 5 5 5 8 8 12 4 4 16 6 6 18 20 20 21 2 2 23 14 14 26 19 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 26 3 4 20 4 20 20 11 18 18 12 23 23 8 12 14 12 14 14 16 27 27 18 24 24 21 26 26 23 24 24 26 27 27 25 105.8258 126.9032 99.1925 114.4599 112.3637 96.0685 103.8841 102.3577 97.1163 103.0186 96.3459 96.1956 114.1025 115.7839 105.7048 113.2474 106.0443 100.0835 104.5964 94.6082 102.207 104.4419 104.1592 94.1233 105.7831 94.8171 122.4959 98.46 110.7525 105.0556 98.0447 99.3984 103.1571 162.4816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 7 9 13 7 1 9 17 15 1 1 7 9 13 7 1 9 17 15 2 4 8 12 14 18 20 23 24 27 2 4 8 12 14 18 20 23 24 27 22 15 13 13 25 17 19 22 22 25 22 15 13 13 25 17 19 22 22 25 5 5 1 1 1 1 5 4 4 8 5 5 1 1 1 1 5 4 4 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2071 176.0403 169.0459 173.4815 170.891 168.9133 170.3524 177.5861 174.1875 171.8795 190.1167 177.4538 176.8268 178.9496 180.5118 181.3897 181.4815 181.561 189.3391 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 3 3 20 20 2 2 3 3 4 4 3 3 4 4 20 20 11 11 11 18 18 18 8 8 11 11 10 10 10 23 23 23 10 10 12 12 5 5 8 8 12 12 4 4 16 16 6 6 18 18 20 21 14 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 25 25 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 17 17 17 17 13 13 13 13 13 13 22 22 22 22 25 25 25 25 25 25 25 25 25 25 22 22 22 22 26 26 26 26 16 27 16 27 16 27 21 26 21 26 21 26 23 24 23 24 23 24 5 12 14 5 12 14 6 24 6 24 5 8 14 5 8 14 2 24 2 24 26 27 26 27 26 27 14 26 14 26 2 23 2 23 25 25 19 19 23.5749 -79.0435 -116.3505 141.0311 127.3771 24.7587 -123.9811 110.0968 -12.3978 -138.3199 107.8815 -18.0405 -136.8313 113.9326 79.4502 -29.786 -21.9331 -131.1693 -157.4407 67.3741 -40.689 102.9072 -32.278 -140.3411 162.2304 58.0029 57.1089 -47.1187 121.2894 -101.9317 8.6012 -141.9959 -5.217 105.3159 33.337 145.7611 -70.0657 42.3583 -128.3867 127.2982 108.9581 4.6431 -7.4333 -111.7484 65.0408 -33.9016 -40.1203 -139.0627 -74.5282 -179.0061 31.2823 -73.1956 -31.3598 -143.5271 -48.7941 52.8836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 609.3099936717 27 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= 306 RedAO= T EigKep= 2.14D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 96 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00007 0.00025 0.00081 0.00098 0.00171 0.00216 0.00267 0.00298 0.00380 0.00577 0.00604 0.00722 0.00735 0.00870 0.00971 0.01173 0.01295 0.01408 0.01445 0.01854 0.02034 0.02433 0.02516 0.02761 0.02933 0.03166 0.03325 0.03405 0.03710 0.04214 0.04269 0.04729 0.04921 0.05133 0.05346 0.05360 0.05449 0.05562 0.05770 0.06009 0.06175 0.06296 0.06674 0.06747 0.06930 0.07193 0.07467 0.07798 0.08181 0.08721 0.08910 0.09197 0.10021 0.11443 0.15006 0.27075 0.40226 0.42556 0.44744 0.45979 0.46882 0.47739 0.48701 0.49463 0.49829 0.51387 0.52001 0.52702 0.54018 0.54836 0.54955 0.55219 0.55450 0.57174 -1.07925871e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 1.87344 1.82404 3.42596 3.43123 3.26953 1.85381 1.82381 1.82356 1.85815 1.82535 3.35411 3.37015 1.84659 1.84823 3.44132 3.50481 1.87087 3.29002 1.82403 3.47009 1.86077 3.46437 1.85646 1.82321 3.50530 1.85663 1.85118 1.84848 1.85336 1.85042 2.19059 1.71309 2.00082 2.03018 1.65583 1.81760 1.86562 1.77793 1.80782 1.66996 1.75904 2.07940 2.14807 1.85449 1.82346 1.78740 1.69928 1.84059 1.68756 1.95395 1.83734 1.95195 1.59728 1.85750 1.71920 2.19263 1.72335 1.94749 1.83487 1.74772 1.77178 1.79920 2.87176 3.06962 3.11236 3.04247 2.93604 2.97007 3.00089 2.86131 2.99690 3.05146 3.09519 2.99204 3.33541 3.14746 3.05779 3.10686 3.23416 3.19713 3.21364 3.21283 3.34785 0.69612 -1.30265 -1.72538 2.55904 2.46228 0.46352 -2.06812 1.90306 -0.10827 -2.42027 2.01527 -0.29673 -2.51960 1.85505 1.25970 -0.64883 -0.44553 -2.35406 -2.64052 1.15059 -0.60136 1.79221 -0.69986 -2.45181 3.09698 1.14965 1.21823 -0.72910 2.11619 -1.67720 0.13206 -2.48049 0.00930 1.81855 0.50288 2.48987 -1.31809 0.66890 -2.30572 2.14930 1.76145 -0.06672 -0.07435 -1.90251 1.20744 -0.56282 -0.68104 -2.45129 -1.26514 -3.07986 0.59126 -1.22346 -0.53763 -2.58521 -1.02714 0.79610 -0.00002 0.00001 -0.00002 -0.00001 0.00004 -0.00007 -0.00000 0.00001 0.00001 -0.00006 -0.00005 0.00002 0.00005 -0.00002 0.00003 -0.00000 0.00005 -0.00001 -0.00013 -0.00000 0.00002 -0.00003 0.00004 0.00000 0.00001 0.00001 0.00010 0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00005 0.00001 -0.00002 0.00001 -0.00006 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00004 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00006 0.00004 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00006 -0.00007 -0.00001 -0.00000 -0.00013 0.00004 -0.00001 0.00004 0.00000 -0.00016 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00024 0.00009 -0.00017 0.00001 -0.00008 0.00004 0.00017 -0.00027 -0.00000 -0.00000 0.00014 -0.00012 0.00009 0.00001 -0.00010 0.00010 0.00009 0.00003 -0.00001 -0.00034 0.00002 -0.00009 0.00009 -0.00000 -0.00007 -0.00017 0.00003 0.00010 -0.00000 -0.00004 0.00012 -0.00003 0.00004 -0.00033 0.00020 0.00007 0.00013 -0.00002 0.00011 -0.00008 -0.00002 0.00001 -0.00001 0.00033 0.00019 0.00034 0.00017 -0.00010 0.00009 0.00023 -0.00001 -0.00030 -0.00001 -0.00030 0.00003 -0.00034 -0.00001 -0.00021 0.00012 0.00009 0.00027 0.00007 0.00025 -0.00015 0.00003 -0.00006 -0.00005 0.00009 0.00010 0.00006 0.00007 0.00024 0.00028 0.00018 0.00042 0.00046 0.00036 -0.00066 -0.00062 -0.00067 -0.00062 -0.00004 -0.00033 -0.00020 -0.00000 -0.00030 -0.00017 -0.00001 0.00011 -0.00001 0.00010 0.00007 0.00009 0.00009 0.00012 0.00018 0.00021 -0.00023 -0.00021 -0.00020 -0.00017 0.00039 0.00026 0.00044 0.00031 0.00006 0.00021 -0.00025 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00006 0.00004 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00006 -0.00007 -0.00001 -0.00000 -0.00013 0.00004 -0.00001 0.00004 0.00000 -0.00016 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00024 0.00009 -0.00017 0.00001 -0.00008 0.00004 0.00017 -0.00027 -0.00000 -0.00000 0.00014 -0.00012 0.00009 0.00001 -0.00010 0.00010 0.00009 0.00003 -0.00001 -0.00034 0.00002 -0.00009 0.00009 -0.00000 -0.00007 -0.00017 0.00003 0.00010 -0.00000 -0.00004 0.00012 -0.00003 0.00004 -0.00033 0.00020 0.00007 0.00013 -0.00002 0.00011 -0.00008 -0.00002 0.00001 -0.00001 0.00033 0.00019 0.00034 0.00017 -0.00010 0.00009 0.00023 -0.00001 -0.00030 -0.00001 -0.00030 0.00003 -0.00034 -0.00001 -0.00021 0.00012 0.00009 0.00027 0.00007 0.00025 -0.00015 0.00003 -0.00006 -0.00005 0.00009 0.00010 0.00006 0.00007 0.00024 0.00028 0.00018 0.00042 0.00046 0.00036 -0.00066 -0.00062 -0.00067 -0.00062 -0.00004 -0.00033 -0.00020 -0.00000 -0.00030 -0.00017 -0.00001 0.00011 -0.00001 0.00010 0.00007 0.00009 0.00009 0.00012 0.00018 0.00021 -0.00023 -0.00021 -0.00020 -0.00017 0.00039 0.00026 0.00044 0.00031 0.00006 0.00021 -0.00025 -0.00015 1.87343 1.82404 3.42602 3.43126 3.26928 1.85382 1.82382 1.82355 1.85815 1.82534 3.35417 3.37008 1.84658 1.84822 3.44119 3.50485 1.87086 3.29005 1.82403 3.46993 1.86076 3.46438 1.85645 1.82320 3.50532 1.85665 1.85117 1.84848 1.85338 1.85038 2.19083 1.71318 2.00065 2.03019 1.65575 1.81763 1.86580 1.77767 1.80782 1.66995 1.75919 2.07928 2.14816 1.85450 1.82336 1.78749 1.69936 1.84062 1.68755 1.95361 1.83737 1.95187 1.59737 1.85750 1.71913 2.19246 1.72339 1.94759 1.83487 1.74768 1.77190 1.79916 2.87179 3.06928 3.11256 3.04254 2.93618 2.97005 3.00100 2.86123 2.99688 3.05148 3.09519 2.99237 3.33560 3.14780 3.05796 3.10675 3.23425 3.19736 3.21363 3.21253 3.34783 0.69583 -1.30261 -1.72572 2.55903 2.46207 0.46363 -2.06803 1.90333 -0.10820 -2.42002 2.01512 -0.29671 -2.51967 1.85500 1.25979 -0.64873 -0.44547 -2.35399 -2.64029 1.15087 -0.60118 1.79263 -0.69940 -2.45145 3.09631 1.14903 1.21756 -0.72972 2.11616 -1.67753 0.13185 -2.48050 0.00900 1.81838 0.50288 2.48997 -1.31810 0.66900 -2.30566 2.14939 1.76154 -0.06660 -0.07417 -1.90230 1.20720 -0.56302 -0.68123 -2.45146 -1.26476 -3.07960 0.59170 -1.22314 -0.53757 -2.58500 -1.02739 0.79596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000024 0.001163 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.540554e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 5 6 7 7 7 8 9 9 9 12 13 14 15 15 17 17 19 19 19 22 22 25 25 2 3 4 20 22 15 13 17 8 11 18 13 10 12 23 13 14 25 16 27 18 24 20 21 26 23 24 26 27 0.9914 0.9652 1.8129 1.8157 1.7302 0.981 0.9651 0.965 0.9833 0.9659 1.7749 1.7834 0.9772 0.978 1.8211 1.8547 0.99 1.741 0.9652 1.8363 0.9847 1.8333 0.9824 0.9648 1.8549 0.9825 0.9796 0.9782 0.9808 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 4 8 8 11 10 10 12 5 5 5 8 8 12 4 4 16 6 6 18 20 20 21 2 2 23 14 14 26 19 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 26 3 4 20 4 20 20 11 18 18 12 23 23 8 12 14 12 14 14 16 27 27 18 24 24 21 26 26 23 24 24 26 27 27 25 106.0213 125.5117 98.1528 114.6386 116.321 94.8721 104.1407 106.8924 101.8682 103.5805 95.6814 100.7858 119.1406 123.0754 106.2543 104.4767 102.4104 97.3614 105.4581 96.6902 111.9532 105.2721 111.8387 91.5174 106.4269 98.503 125.6284 98.7409 111.5831 105.1304 100.137 101.5157 103.0865 164.5396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 1 7 9 13 7 1 9 17 15 1 1 7 9 13 7 1 9 17 2 4 8 12 14 18 20 23 24 27 2 4 8 12 14 18 20 23 24 22 15 13 13 25 17 19 22 22 25 22 15 13 13 25 17 19 22 22 5 5 1 1 1 1 5 4 4 8 5 5 1 1 1 1 5 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3252 174.3207 168.2229 170.1727 171.9385 163.9409 171.7099 174.8359 177.3415 171.4311 191.1047 180.3361 175.1985 178.0098 185.3036 183.1819 184.1281 184.0817 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 3 3 20 20 2 2 3 3 4 4 3 3 4 4 20 20 11 11 11 18 18 18 8 8 11 11 10 10 10 23 23 23 10 10 12 12 5 5 8 8 12 12 4 4 16 16 6 6 18 18 20 21 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 25 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 17 17 17 17 13 13 13 13 13 13 22 22 22 22 25 25 25 25 25 25 25 25 25 25 22 22 22 22 26 26 26 16 27 16 27 16 27 21 26 21 26 21 26 23 24 23 24 23 24 5 12 14 5 12 14 6 24 6 24 5 8 14 5 8 14 2 24 2 24 26 27 26 27 26 27 14 26 14 26 2 23 2 23 25 25 19 39.8848 -74.6361 -98.857 146.6221 141.0784 26.5575 -118.4944 109.0375 -6.2033 -138.6715 115.4665 -17.0016 -144.3626 106.2867 72.1756 -37.1751 -25.5271 -134.8778 -151.2907 65.9237 -34.4556 102.6863 -40.0993 -140.4786 177.4436 65.8699 69.7993 -41.7745 121.249 -96.0966 7.5662 -142.1218 0.5326 104.1955 28.8131 142.6589 -75.5208 38.325 -132.1081 123.1458 100.9235 -3.8225 -4.2598 -109.0059 69.181 -32.247 -39.0206 -140.4487 -72.4874 -176.4629 33.8767 -70.0988 -30.8037 -148.1219 -58.8507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0263717163 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8406,.3809,.7159;1.7894,-.0173,-.1954;2.7787,.4603,.9154;.7947,-.0332,2.1531;-2.9937,-.1489,-.5719;1.2282,-3.5726,-1.6805;-.8016,-2.3911,.3647;-1.2925,-1.5805,.1079;-.4313,1.3277,-2.2227;-.0883,1.9826,-1.5948;-.0201,-2.055,.8154;-1.0752,.826,-1.6875;-2.0481,-.077,-.4062;-1.9561,.5507,.3562;.1799,-.0855,2.9102;-.2437,-.9445,2.8196;.5261,-2.9719,-1.9492;-.01,-2.8421,-1.1361;.5129,2.7303,.1365;1.079,1.9668,.3782;1.0258,3.5149,.3523;1.6574,-.4603,-1.7866;.9331,.1464,-2.0455;1.2765,-1.3603,-1.8662;-1.6065,1.613,1.6279;-.9545,2.1703,1.1648;-1.0475,1.0258,2.1778; 0.000000 0.995810 0.000000 0.962360 1.562202 0.000000 1.825123 2.550563 2.389923 0.000000 5.030825 4.799760 5.991939 4.668085 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5.077988 4.965730 0.964984 2.750976 3.150705 4.461306 5.019175 3.068298 4.225634 4.370652 5.023031 5.685623 5.345592 0.000000 4.172703 3.502800 4.781673 4.378416 4.298640 1.549630 1.774921 2.265274 4.304593 4.775169 2.188279 3.897759 3.695596 4.293281 4.883526 4.478297 0.984676 0.000000 2.772194 3.022265 3.383140 3.392215 4.759865 6.683395 5.077577 4.580491 2.819207 1.863853 4.544577 3.099540 3.972013 3.427041 3.908697 4.665100 6.061800 5.671951 0.000000 1.815727 2.188665 2.404738 2.672597 4.981362 6.074986 4.624753 4.303128 3.091797 2.263716 3.964658 3.338034 4.096141 3.605765 3.352237 4.093043 5.556677 5.168997 0.982395 0.000000 3.323172 3.657381 3.721591 4.035908 5.653288 7.489555 6.009427 5.539798 3.544261 2.571462 5.428836 3.951791 4.902954 4.323823 4.533380 5.369733 6.901687 6.561348 0.964800 1.559489 0.000000 2.713086 1.730159 3.161485 4.062659 5.073415 3.308870 3.699167 3.695668 2.795267 3.003619 3.391626 3.124207 4.199240 4.481452 4.940546 5.100533 2.808803 2.966218 3.842034 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3.257477 3.800437 3.046721 2.162112 1.836294 2.372533 5.959122 5.158780 3.069957 2.987415 3.776107 5.016893 4.674049 5.261673 0.980756 1.533995 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.411,.3433,-2.0766;-.4201,.7325,-1.7015;.3914,.5345,-3.0225;1.1023,-1.2767,-1.6472;.1537,-.8839,3.1525;-4.1367,-.6646,-.7558;-1.411,-1.9064,.3541;-.8991,-1.4661,1.069;-.1098,2.0883,1.3553;.7125,2.0963,.8275;-.9152,-1.7042,-.4499;-.1034,1.2059,1.7771;.1127,-.5775,2.2382;1.0222,-.6956,1.8653;1.6307,-2.0531,-1.3634;.9892,-2.7568,-1.205;-3.6121,-.302,-.0317;-2.8912,-.9555,.119;2.1044,1.6905,-.3438;1.6063,1.2878,-1.0887;2.7422,2.2973,-.7385;-1.6973,1.5671,-.8856;-1.2247,1.7852,-.0523;-2.4152,.9559,-.62;2.5104,-.7629,.9643;2.5199,.1366,.58;2.2535,-1.3266,.2039; 0.8251151 0.6000610 0.5618718 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 2.43D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 6.87985968e-01 -7.83296716e-01 -1.74805261e+00 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.002635916 0.000061819 0.001698223 0.000787936 -0.000021692 0.000323591 0.002709213 0.000187002 0.000894456 0.002602170 0.000868249 -0.003114057 -0.002675973 -0.000504521 -0.000764992 0.002162024 -0.002562187 -0.000110769 -0.000984297 -0.002262968 -0.000072797 -0.001650376 0.002219899 -0.000857035 0.000665851 -0.000050568 -0.003205632 0.001371569 0.002870887 0.002871801 0.002751405 0.000282619 0.001925179 -0.002355805 -0.001986855 0.001715622 0.001392255 -0.000363497 -0.001339164 -0.000498729 0.000250635 0.000426828 -0.000771290 0.001537089 0.001935040 -0.001473790 -0.003089662 0.001170671 -0.000345982 0.000589513 -0.002759378 -0.001397168 0.000013312 0.002024620 -0.003412610 -0.000328236 -0.001958169 0.001585975 -0.002175589 0.000765851 0.001381288 0.002623651 0.000463611 0.002126425 0.000115080 -0.000935288 -0.001520545 0.001310827 -0.000965863 -0.000404775 -0.001555573 -0.000842653 -0.002244252 0.000888052 0.000500938 0.001951027 0.002008449 -0.001478726 0.000884371 -0.000925737 0.001688091 0.003412610 0.001676089 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.326353077548 -688.326353488088 -0.000000410540 -688.326353488445 -0.000000000357 -688.326353493113 -0.000000004668 -688.326353493183 -0.000000000070 -688.326353493 5 6.859512850768e+02 -2.839662164344e+03 8.589269685454e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT34132S Sat Oct 1 09:08:23 2022 Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.749192 0.423607 0.327716 0.389691 0.336953 0.316431 -0.652179 0.390205 -0.712742 0.352751 0.283064 0.368711 -0.765728 0.431730 -0.700921 0.310993 -0.747250 0.405377 -0.745825 0.394352 0.344784 -0.811601 0.377481 0.426125 -0.769445 0.371587 0.403325 -0.00000 -19.13050 -19.12996 -19.12895 -19.12454 -19.12376 -19.12148 -19.11524 -19.11366 -19.11252 -1.02915 -1.02224 -1.01724 -1.01454 -1.01013 -1.00588 -1.00145 -0.99534 -0.98961 -0.54724 -0.53937 -0.53806 -0.53220 -0.53085 -0.52931 -0.52223 -0.52024 -0.51785 -0.43760 -0.42992 -0.41374 -0.41010 -0.40676 -0.39578 -0.38879 -0.38301 -0.37097 -0.33193 -0.32924 -0.32656 -0.32541 -0.32296 -0.31898 -0.31753 -0.31624 -0.31277 0.00106 0.04028 0.04594 0.04783 0.07325 0.08589 0.08862 0.10173 0.10796 0.11636 0.12312 0.13458 0.13951 0.14409 0.14962 0.15380 0.15727 0.16847 0.17081 0.17350 0.19062 0.19315 0.19749 0.20607 0.20917 0.21705 0.22587 0.23057 0.23434 0.23992 0.24749 0.24985 0.25713 0.26195 0.26704 0.27059 0.27319 0.27635 0.27888 0.28270 0.28865 0.29539 0.29955 0.31255 0.31593 0.34840 0.36483 0.40749 0.43367 0.44304 0.45557 0.46504 0.48669 0.50353 0.51249 0.53126 0.53966 0.54343 0.55694 0.56191 0.57139 0.58015 0.58714 0.59608 0.60225 0.62208 0.62972 0.63301 0.65630 0.66169 0.66858 0.67617 0.92383 0.94096 0.95611 0.96149 0.96726 0.98031 0.98650 1.00166 1.00618 1.02021 1.02799 1.04153 1.04316 1.05256 1.05656 1.06413 1.07361 1.07559 1.08244 1.09412 1.10012 1.10604 1.11485 1.11961 1.13666 1.14966 1.16200 1.22786 1.24048 1.24599 1.26240 1.27663 1.29487 1.30396 1.31163 1.31839 1.32903 1.33803 1.34668 1.36517 1.37147 1.38290 1.39311 1.40597 1.43654 1.43971 1.44999 1.46125 1.48459 1.48952 1.50113 1.52759 1.55870 1.57385 1.57861 1.59831 1.60246 1.61549 1.63289 1.65191 1.66658 1.67960 1.70428 1.71687 1.72056 1.75134 1.76172 1.78246 1.79232 1.82759 1.84324 1.85764 2.02656 2.03361 2.04104 2.04470 2.05423 2.11939 2.19735 2.25433 2.26724 2.30570 2.31090 2.32985 2.33910 2.34925 2.36504 2.39873 2.43639 2.45469 2.52588 2.57700 2.57916 2.58465 2.58901 2.65006 2.68045 2.69393 2.70293 2.72404 2.73880 2.74580 2.77008 2.77481 2.78727 2.80305 2.84057 2.85638 3.06634 3.07308 3.08527 3.08646 3.09117 3.09715 3.10874 3.11577 3.12602 3.13369 3.13601 3.14387 3.15507 3.16302 3.16411 3.17740 3.18715 3.21341 3.29494 3.30180 3.31325 3.32278 3.32891 3.34873 3.35184 3.37238 3.38514 3.69082 3.69719 3.70611 3.71137 3.71295 3.72494 3.74273 3.74946 3.77328 3.89665 3.90591 3.90806 3.92141 3.93110 3.93556 3.94571 3.95323 3.95652 4.99769 5.00666 5.01420 5.02367 5.02864 5.03967 5.04826 5.06025 5.07516 5.35282 5.37101 5.38808 5.41658 5.43043 5.45817 5.48028 5.49076 5.51260 5.64059 5.65613 5.66602 5.67255 5.67473 5.68094 5.70557 5.74256 5.75929 49.86974 49.89023 49.90772 49.91773 49.92370 49.92934 49.93256 49.95219 49.97170 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.748898 0.419498 0.335213 0.391370 0.345324 0.318778 -0.641727 0.386659 -0.731865 0.367140 0.277558 0.371942 -0.772526 0.421066 -0.706408 0.313354 -0.745424 0.400418 -0.730006 0.378544 0.357387 -0.791808 0.371413 0.408963 -0.759927 0.366000 0.397959 -0.00000 7.00761936e-01 -8.19865890e-01 -1.85942919e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7812 -2.0839 -4.7262 5.4637 -74.4162 -69.8907 -48.1065 18.1291 2.7402 -6.5780 -10.2784 -5.7529 16.0313 18.1291 2.7402 -6.5780 -11.8948 -18.2835 -3.2045 27.9802 23.0497 -41.6082 -2.9995 -10.8032 -19.3700 -23.6913 -1402.6643 -864.9746 -449.9732 196.5516 75.8558 65.6746 -28.2820 -1.3904 -94.4937 -369.9367 -354.3545 -275.7558 4.3582 -3.4203 46.8177 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3263535 7.839E-9 3.838E-5 11.2596399,6.4857985,-17.7454384,2.640406,7.4950854,-3.7540376 C01 [X(H18O9)] 1.2716952 -0.1109283 1.7295116 0.000016624 -0.000015132 0.000043156 -0.000033416 0.000019476 0.000055548 0.000018254 -0.000010890 -0.000041230 -0.000048783 -0.000050860 0.000023790 0.000003882 0.000035375 -0.000044772 -0.000002110 0.000006124 0.000000060 0.000046334 -0.000003242 -0.000038184 0.000007080 0.000008433 0.000024337 -0.000056023 -0.000000794 -0.000046936 0.000016502 0.000023614 0.000054337 -0.000039664 -0.000039086 -0.000026515 0.000008470 0.000018456 -0.000002019 -0.000033816 -0.000029021 0.000006400 0.000035465 0.000023114 0.000065311 0.000031455 -0.000060087 -0.000033194 0.000048311 0.000111492 -0.000015397 -0.000007008 0.000011142 -0.000052159 -0.000039629 0.000041500 0.000048178 -0.000018152 0.000044106 0.000051374 0.000042079 -0.000048546 -0.000013205 0.000025270 -0.000005296 -0.000009418 0.000036072 0.000072616 -0.000040583 0.000004565 -0.000005023 0.000026512 -0.000048348 -0.000123134 -0.000018979 0.000021559 -0.000040535 0.000003492 -0.000055033 0.000039545 -0.000039414 0.000020061 -0.000023347 0.000019510 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9466,.3653,.7754;1.8975,-.018,-.1376;2.8837,.385,1.006;.8384,-.0441,2.1505;-3.2288,-.1348,-.5955;1.2036,-3.7138,-1.7247;-.7598,-2.2328,.3138;-1.3458,-1.4992,.0218;-.4571,1.3195,-2.1239;-.1222,1.9256,-1.4344;-.0424,-1.7889,.7842;-1.1647,.8215,-1.668;-2.2748,-.0588,-.471;-2.1433,.5522,.2968;.2,-.0786,2.8946;-.0838,-.9996,2.9476;.5785,-3.0168,-1.9583;.0713,-2.8362,-1.1338;.5456,2.6709,.138;1.1702,1.9685,.4236;1.0106,3.5095,.245;1.6895,-.4418,-1.8021;.9216,.1354,-2.0082;1.3553,-1.3572,-1.9018;-1.6165,1.6036,1.5806;-.9398,2.1277,1.1071;-1.0804,.9912,2.1277; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF110 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9466,.3653,.7754;1.8975,-.018,-.1376;2.8837,.385,1.006;.8384,-.0441,2.1505;-3.2288,-.1348,-.5955;1.2036,-3.7138,-1.7247;-.7598,-2.2328,.3138;-1.3458,-1.4992,.0218;-.4571,1.3195,-2.1239;-.1222,1.9256,-1.4344;-.0424,-1.7889,.7842;-1.1647,.8216,-1.668;-2.2748,-.0588,-.471;-2.1433,.5522,.2968;.2,-.0786,2.8946;-.0838,-.9996,2.9476;.5785,-3.0168,-1.9583;.0713,-2.8362,-1.1338;.5456,2.6709,.138;1.1702,1.9685,.4236;1.0106,3.5095,.245;1.6895,-.4418,-1.8021;.9216,.1354,-2.0082;1.3553,-1.3572,-1.9018;-1.6165,1.6036,1.5806;-.9398,2.1277,1.1071;-1.0804,.9912,2.1277; Optimization 9Agua-solo CONF110 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 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 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 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 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 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/9H2O/9Agua-solo/water/CONF110/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 5 6 7 7 7 8 9 9 9 12 13 14 15 15 17 17 19 19 19 22 22 25 25 2 3 4 20 22 15 13 17 8 11 18 13 10 12 23 13 14 25 16 27 18 24 20 21 26 23 24 26 27 0.9914 0.9652 1.8129 1.8157 1.7302 0.981 0.9651 0.965 0.9833 0.9659 1.7749 1.7834 0.9772 0.978 1.8211 1.8547 0.99 1.741 0.9652 1.8363 0.9847 1.8333 0.9824 0.9648 1.8549 0.9825 0.9796 0.9782 0.9808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 4 8 8 11 10 10 12 5 5 5 8 8 12 4 4 16 6 6 18 20 20 21 2 2 23 14 14 26 19 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 26 3 4 20 4 20 20 11 18 18 12 23 23 8 12 14 12 14 14 16 27 27 18 24 24 21 26 26 23 24 24 26 27 27 25 106.0213 125.5117 98.1528 114.6386 116.321 94.8721 104.1407 106.8924 101.8682 103.5805 95.6814 100.7858 119.1406 123.0754 106.2543 104.4767 102.4104 97.3614 105.4581 96.6902 111.9532 105.2721 111.8387 91.5174 106.4269 98.503 125.6284 98.7409 111.5831 105.1304 100.137 101.5157 103.0865 164.5396 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 7 9 13 7 1 9 17 15 1 1 7 9 13 7 1 9 17 15 2 4 8 12 14 18 20 23 24 27 2 4 8 12 14 18 20 23 24 27 22 15 13 13 25 17 19 22 22 25 22 15 13 13 25 17 19 22 22 25 5 5 1 1 1 1 5 4 4 8 5 5 1 1 1 1 5 4 4 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.3252 174.3207 168.2229 170.1727 171.9385 163.9409 171.7099 174.8359 177.3415 171.4311 191.1047 180.3361 175.1985 178.0098 185.3036 183.1819 184.1281 184.0817 191.8175 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 3 3 20 20 2 2 3 3 4 4 3 3 4 4 20 20 11 11 11 18 18 18 8 8 11 11 10 10 10 23 23 23 10 10 12 12 5 5 8 8 12 12 4 4 16 16 6 6 18 18 20 21 14 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 25 25 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 17 17 17 17 13 13 13 13 13 13 22 22 22 22 25 25 25 25 25 25 25 25 25 25 22 22 22 22 26 26 26 26 16 27 16 27 16 27 21 26 21 26 21 26 23 24 23 24 23 24 5 12 14 5 12 14 6 24 6 24 5 8 14 5 8 14 2 24 2 24 26 27 26 27 26 27 14 26 14 26 2 23 2 23 25 25 19 19 39.8848 -74.6361 -98.857 146.6221 141.0784 26.5575 -118.4944 109.0375 -6.2033 -138.6715 115.4665 -17.0016 -144.3626 106.2867 72.1756 -37.1751 -25.5271 -134.8778 -151.2907 65.9237 -34.4556 102.6863 -40.0993 -140.4786 177.4436 65.8699 69.7993 -41.7745 121.249 -96.0966 7.5662 -142.1218 0.5326 104.1955 28.8131 142.6589 -75.5208 38.325 -132.1081 123.1458 100.9235 -3.8225 -4.2598 -109.0059 69.181 -32.247 -39.0206 -140.4487 -72.4874 -176.4629 33.8767 -70.0988 -30.8037 -148.1219 -58.8507 45.6133 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00053 0.00085 0.00108 0.00112 0.00142 0.00167 0.00213 0.00259 0.00262 0.00329 0.00383 0.00429 0.00488 0.00555 0.00649 0.00707 0.00749 0.00782 0.00843 0.00948 0.00956 0.00997 0.01090 0.01126 0.01132 0.01168 0.01207 0.01245 0.01306 0.01365 0.01403 0.01438 0.01503 0.01537 0.01579 0.01612 0.01684 0.01738 0.01793 0.01832 0.02006 0.02019 0.02283 0.02410 0.03418 0.04332 0.04466 0.04554 0.04839 0.06180 0.06325 0.06728 0.07552 0.07682 0.08762 0.30967 0.40255 0.41743 0.43707 0.44023 0.44650 0.44794 0.45359 0.46022 0.46212 0.46290 0.46810 0.47446 0.52632 0.52646 0.52665 0.52738 0.52869 0.54286 Angle between quadratic step and forces= 73.70 degrees. 1 2 3 0.00621788 0.00003135 0.00000000 0.00006062 0.00001079 0.00001079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 1.87344 1.82404 3.42596 3.43123 3.26953 1.85381 1.82381 1.82356 1.85815 1.82535 3.35411 3.37015 1.84659 1.84823 3.44132 3.50481 1.87087 3.29002 1.82403 3.47009 1.86077 3.46437 1.85646 1.82321 3.50530 1.85663 1.85118 1.84848 1.85336 1.85042 2.19059 1.71309 2.00082 2.03018 1.65583 1.81760 1.86562 1.77793 1.80782 1.66996 1.75904 2.07940 2.14807 1.85449 1.82346 1.78740 1.69928 1.84059 1.68756 1.95395 1.83734 1.95195 1.59728 1.85750 1.71920 2.19263 1.72335 1.94749 1.83487 1.74772 1.77178 1.79920 2.87176 3.06962 3.11236 3.04247 2.93604 2.97007 3.00089 2.86131 2.99690 3.05146 3.09519 2.99204 3.33541 3.14746 3.05779 3.10686 3.23416 3.19713 3.21364 3.21283 3.34785 0.69612 -1.30265 -1.72538 2.55904 2.46228 0.46352 -2.06812 1.90306 -0.10827 -2.42027 2.01527 -0.29673 -2.51960 1.85505 1.25970 -0.64883 -0.44553 -2.35406 -2.64052 1.15059 -0.60136 1.79221 -0.69986 -2.45181 3.09698 1.14965 1.21823 -0.72910 2.11619 -1.67720 0.13206 -2.48049 0.00930 1.81855 0.50288 2.48987 -1.31809 0.66890 -2.30572 2.14930 1.76145 -0.06672 -0.07435 -1.90251 1.20744 -0.56282 -0.68104 -2.45129 -1.26514 -3.07986 0.59126 -1.22346 -0.53763 -2.58521 -1.02714 0.79610 -0.00002 0.00001 -0.00002 -0.00001 0.00004 -0.00007 -0.00000 0.00001 0.00001 -0.00006 -0.00005 0.00002 0.00005 -0.00002 0.00003 -0.00000 0.00005 -0.00001 -0.00013 -0.00000 0.00002 -0.00003 0.00004 0.00000 0.00001 0.00001 0.00010 0.00001 0.00002 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00005 0.00001 -0.00002 0.00001 -0.00006 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00004 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00002 -0.00284 0.00114 0.00123 0.00002 -0.00001 0.00003 -0.00008 -0.00007 -0.00414 0.00009 0.00019 0.00007 0.00269 -0.00100 0.00032 -0.00348 -0.00018 -0.00319 0.00035 -0.00441 0.00003 0.00000 0.00435 -0.00017 0.00046 -0.00026 0.00021 -0.00052 -0.00599 -0.00138 0.00720 0.00030 -0.00094 0.00022 -0.00067 0.00331 0.00006 -0.00068 -0.00311 0.00720 -0.00927 0.00032 0.00557 -0.00330 -0.00228 0.00047 0.00251 0.00122 -0.00018 -0.00495 0.00106 -0.00012 0.00304 0.00839 0.00022 -0.00047 0.00054 0.00150 0.00310 0.00014 -0.00504 0.00303 -0.00058 -0.00126 0.00073 0.00025 0.00342 0.00101 0.00046 0.00061 0.00317 0.00039 0.00363 -0.00082 0.00117 -0.00017 -0.00051 -0.00148 0.00117 -0.00387 -0.00221 0.01002 0.00742 0.00700 0.00440 0.00563 0.00303 0.00241 -0.00933 0.00069 -0.01105 0.00881 -0.00293 0.00389 0.00271 0.00145 0.00027 0.00343 0.00225 0.00510 0.00492 0.00703 0.00205 0.00187 0.00399 -0.00976 -0.00552 -0.01135 -0.00711 -0.00402 0.00426 0.00104 -0.00500 0.00327 0.00006 -0.00491 -0.00509 -0.00455 -0.00473 0.01680 0.01576 0.00984 0.00879 0.00484 0.00379 -0.00290 -0.00540 -0.00547 -0.00796 0.00503 0.00376 0.00481 0.00353 0.01828 0.01124 -0.01965 -0.01591 -0.00018 0.00002 -0.00285 0.00114 0.00122 0.00002 -0.00001 0.00003 -0.00008 -0.00007 -0.00414 0.00009 0.00019 0.00008 0.00269 -0.00099 0.00032 -0.00348 -0.00018 -0.00319 0.00035 -0.00440 0.00003 0.00000 0.00435 -0.00017 0.00047 -0.00025 0.00021 -0.00051 -0.00599 -0.00140 0.00720 0.00029 -0.00095 0.00022 -0.00068 0.00331 0.00006 -0.00068 -0.00311 0.00721 -0.00928 0.00030 0.00557 -0.00329 -0.00229 0.00047 0.00251 0.00121 -0.00018 -0.00495 0.00106 -0.00016 0.00303 0.00840 0.00022 -0.00047 0.00054 0.00147 0.00309 0.00016 -0.00505 0.00301 -0.00057 -0.00125 0.00074 0.00023 0.00341 0.00102 0.00046 0.00061 0.00316 0.00040 0.00365 -0.00083 0.00116 -0.00018 -0.00051 -0.00148 0.00115 -0.00387 -0.00224 0.01001 0.00741 0.00701 0.00440 0.00564 0.00303 0.00240 -0.00935 0.00069 -0.01107 0.00880 -0.00296 0.00388 0.00271 0.00144 0.00027 0.00343 0.00226 0.00512 0.00490 0.00703 0.00208 0.00187 0.00399 -0.00976 -0.00551 -0.01135 -0.00710 -0.00399 0.00425 0.00103 -0.00497 0.00327 0.00005 -0.00491 -0.00509 -0.00455 -0.00473 0.01682 0.01576 0.00984 0.00878 0.00484 0.00378 -0.00291 -0.00538 -0.00548 -0.00795 0.00503 0.00376 0.00481 0.00354 0.01830 0.01120 -0.01964 -0.01592 1.87326 1.82406 3.42312 3.43236 3.27075 1.85383 1.82380 1.82359 1.85808 1.82528 3.34998 3.37023 1.84678 1.84830 3.44401 3.50382 1.87119 3.28654 1.82385 3.46690 1.86112 3.45997 1.85649 1.82321 3.50965 1.85647 1.85165 1.84823 1.85357 1.84991 2.18460 1.71170 2.00802 2.03048 1.65488 1.81782 1.86495 1.78124 1.80788 1.66928 1.75593 2.08661 2.13879 1.85479 1.82903 1.78410 1.69699 1.84106 1.69007 1.95516 1.83717 1.94700 1.59834 1.85734 1.72224 2.20103 1.72358 1.94703 1.83541 1.74919 1.77487 1.79936 2.86671 3.07263 3.11179 3.04122 2.93678 2.97031 3.00430 2.86233 2.99736 3.05208 3.09836 2.99244 3.33905 3.14663 3.05896 3.10667 3.23365 3.19565 3.21479 3.20896 3.34561 0.70614 -1.29524 -1.71837 2.56344 2.46792 0.46655 -2.06571 1.89371 -0.10758 -2.43134 2.02407 -0.29969 -2.51572 1.85776 1.26114 -0.64856 -0.44210 -2.35181 -2.63540 1.15549 -0.59433 1.79429 -0.69800 -2.44782 3.08721 1.14413 1.20687 -0.73620 2.11220 -1.67295 0.13309 -2.48546 0.01257 1.81860 0.49797 2.48478 -1.32264 0.66417 -2.28891 2.16506 1.77129 -0.05793 -0.06951 -1.89873 1.20453 -0.56820 -0.68652 -2.45924 -1.26012 -3.07610 0.59607 -1.21992 -0.51933 -2.57401 -1.04678 0.78018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000024 0.023158 0.006213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.446602e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 606.4738925316 27 27 27 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) -0.0260002696 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.991381 0.000000 0.965239 1.562924 0.000000 1.812941 2.521428 2.382752 0.000000 5.377240 5.148063 6.340189 4.908204 0.000000 4.841675 4.081604 5.203829 5.349485 5.807804 0.000000 3.779979 3.488619 4.539551 3.273843 3.365180 3.194309 0.000000 3.858048 3.569114 4.733693 3.379201 2.405885 3.801904 0.983291 0.000000 3.885139 3.358386 4.672320 4.669870 3.483248 5.315249 4.318884 3.652241 0.000000 3.405531 3.088465 4.167063 4.201582 3.820913 5.800418 4.555716 3.917462 0.977175 0.000000 2.932058 2.783698 3.652028 2.384674 3.846111 3.398895 0.965934 1.537520 4.276782 4.327278 0.000000 3.982339 3.524859 4.871436 4.397992 2.514951 5.116840 3.663397 2.876463 0.978039 1.536312 3.753276 0.000000 4.421957 4.185790 5.384102 4.069889 0.965121 5.199018 2.763573 1.783405 2.816990 3.082050 3.090638 1.854666 0.000000 4.122079 4.103900 5.079547 3.561155 1.564124 5.786770 3.109728 2.218011 3.048227 2.994631 3.183016 2.211437 0.990021 0.000000 2.781844 3.475491 3.314200 0.980995 4.892937 5.963190 3.496079 3.558151 5.250840 4.781224 2.727188 4.846622 4.177596 3.554911 0.000000 3.271727 3.795716 3.806982 1.548801 4.815948 5.554690 2.985809 3.225330 5.589101 5.268787 2.303273 5.078305 4.168099 3.698204 0.965235 0.000000 4.558850 3.747966 5.066843 5.077988 4.965730 0.964984 2.750976 3.150705 4.461306 5.019175 3.068298 4.225634 4.370652 5.023031 5.685623 5.345592 0.000000 4.172703 3.502800 4.781673 4.378416 4.298640 1.549630 1.774921 2.265274 4.304593 4.775169 2.188279 3.897759 3.695596 4.293281 4.883526 4.478297 0.984676 0.000000 2.772194 3.022265 3.383140 3.392215 4.759865 6.683395 5.077577 4.580491 2.819207 1.863853 4.544577 3.099540 3.972013 3.427041 3.908697 4.665100 6.061800 5.671951 0.000000 1.815727 2.188665 2.404738 2.672597 4.981362 6.074986 4.624753 4.303128 3.091797 2.263716 3.964658 3.338034 4.096141 3.605765 3.352237 4.093043 5.556677 5.168997 0.982395 0.000000 3.323172 3.657381 3.721591 4.035908 5.653288 7.489555 6.009427 5.539798 3.544261 2.571462 5.428836 3.951791 4.902954 4.323823 4.533380 5.369733 6.901687 6.561348 0.964800 1.559489 0.000000 2.713086 1.730159 3.161485 4.062659 5.073415 3.308870 3.699167 3.695668 2.795267 3.003619 3.391626 3.124207 4.199240 4.481452 4.940546 5.100533 2.808803 2.966218 3.842034 3.321571 4.501542 0.000000 2.975250 2.115508 3.605237 4.163409 4.392564 3.869986 3.718535 3.454620 1.821070 2.150231 3.525621 2.222492 3.552110 3.857524 4.960246 5.182643 3.171212 3.212206 3.343127 3.055483 4.058244 0.982489 0.000000 3.237926 2.280348 3.718420 4.290992 4.920868 2.368170 3.185830 3.319177 3.240209 3.630170 3.058578 3.339529 4.112246 4.551924 5.096581 5.071115 1.833266 2.103819 4.587193 4.062309 5.330327 0.979604 1.557992 0.000000 3.857210 4.234433 4.697619 3.011028 3.218205 6.866810 4.130007 3.482860 3.892042 3.380310 3.823738 3.371772 2.721396 1.741002 2.802906 3.315899 6.220101 5.470721 2.809828 3.039375 3.509700 5.153233 4.634372 5.452121 0.000000 3.398192 3.768803 4.203171 2.994527 3.641079 6.836440 4.435766 3.807505 3.365349 2.677398 4.031025 3.075364 3.008915 2.141815 3.059721 3.728348 6.177997 5.539375 1.854925 2.223676 2.540984 4.688162 4.139994 5.144516 0.978173 0.000000 3.373978 3.875343 4.164168 2.180379 3.646844 6.495758 3.713134 3.272178 4.309586 3.805228 3.257477 3.800437 3.046721 2.162112 1.836294 2.372533 5.959122 5.158780 3.069957 2.987415 3.776107 5.016893 4.674049 5.261673 0.980756 1.533995 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.411,.3433,-2.0766;-.4201,.7325,-1.7015;.3914,.5345,-3.0225;1.1023,-1.2767,-1.6472;.1537,-.8839,3.1525;-4.1367,-.6646,-.7558;-1.411,-1.9064,.3541;-.8991,-1.4661,1.069;-.1098,2.0883,1.3553;.7125,2.0963,.8275;-.9152,-1.7042,-.4499;-.1034,1.2059,1.7771;.1127,-.5775,2.2382;1.0222,-.6956,1.8653;1.6307,-2.0531,-1.3634;.9892,-2.7568,-1.205;-3.6121,-.302,-.0317;-2.8912,-.9555,.119;2.1044,1.6905,-.3438;1.6063,1.2878,-1.0887;2.7422,2.2973,-.7385;-1.6973,1.5671,-.8856;-1.2247,1.7852,-.0523;-2.4152,.9559,-.62;2.5104,-.7629,.9643;2.5199,.1366,.58;2.2535,-1.3266,.2039; 0.8251151 0.6000610 0.5618718 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= 306 RedAO= T EigKep= 2.43D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.326353493178 -688.326353493 1 6.859512663493e+02 -2.839662164717e+03 8.589269876466e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 46971 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.91D+01 1.60D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.26D+00 1.82D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.56D-02 1.44D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.17D-05 5.84D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.15D-08 1.94D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 7.09D-11 6.09D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.42D-14 2.92D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 6.63D-17 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 456 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.288 0.796 98.306 0.347 0.324 98.096 93.536 1.680 90.866 0.086 -0.376 92.158 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3683.900S Sat Oct 1 09:16:09 2022 -19.13050 -19.12996 -19.12895 -19.12454 -19.12376 -19.12149 -19.11524 -19.11366 -19.11252 -1.02915 -1.02223 -1.01724 -1.01454 -1.01013 -1.00588 -1.00145 -0.99534 -0.98961 -0.54724 -0.53937 -0.53806 -0.53220 -0.53085 -0.52931 -0.52223 -0.52024 -0.51785 -0.43760 -0.42992 -0.41374 -0.41010 -0.40676 -0.39578 -0.38879 -0.38301 -0.37097 -0.33193 -0.32924 -0.32656 -0.32541 -0.32296 -0.31898 -0.31753 -0.31624 -0.31277 0.00106 0.04028 0.04594 0.04783 0.07325 0.08589 0.08862 0.10173 0.10796 0.11636 0.12312 0.13458 0.13951 0.14409 0.14962 0.15380 0.15727 0.16847 0.17081 0.17350 0.19062 0.19315 0.19749 0.20607 0.20917 0.21705 0.22587 0.23057 0.23434 0.23992 0.24749 0.24985 0.25713 0.26195 0.26704 0.27059 0.27319 0.27635 0.27888 0.28270 0.28865 0.29539 0.29955 0.31255 0.31593 0.34840 0.36483 0.40749 0.43367 0.44304 0.45557 0.46504 0.48669 0.50353 0.51249 0.53126 0.53966 0.54343 0.55694 0.56191 0.57139 0.58015 0.58714 0.59608 0.60225 0.62208 0.62972 0.63301 0.65630 0.66169 0.66858 0.67617 0.92383 0.94096 0.95611 0.96149 0.96726 0.98031 0.98650 1.00166 1.00618 1.02021 1.02799 1.04153 1.04316 1.05256 1.05656 1.06413 1.07361 1.07559 1.08244 1.09412 1.10012 1.10604 1.11485 1.11961 1.13666 1.14966 1.16200 1.22786 1.24048 1.24599 1.26240 1.27663 1.29487 1.30396 1.31163 1.31839 1.32903 1.33803 1.34668 1.36517 1.37147 1.38290 1.39311 1.40597 1.43654 1.43971 1.44999 1.46126 1.48459 1.48952 1.50113 1.52759 1.55870 1.57385 1.57861 1.59831 1.60246 1.61549 1.63289 1.65191 1.66658 1.67960 1.70428 1.71687 1.72056 1.75134 1.76172 1.78246 1.79232 1.82759 1.84325 1.85764 2.02656 2.03361 2.04104 2.04470 2.05423 2.11940 2.19735 2.25433 2.26724 2.30570 2.31090 2.32985 2.33910 2.34925 2.36504 2.39873 2.43639 2.45469 2.52588 2.57700 2.57916 2.58465 2.58901 2.65006 2.68045 2.69393 2.70293 2.72404 2.73880 2.74580 2.77008 2.77481 2.78727 2.80305 2.84057 2.85638 3.06634 3.07308 3.08527 3.08646 3.09117 3.09715 3.10874 3.11577 3.12602 3.13369 3.13601 3.14387 3.15507 3.16302 3.16411 3.17740 3.18715 3.21341 3.29494 3.30180 3.31325 3.32278 3.32891 3.34873 3.35184 3.37238 3.38514 3.69082 3.69719 3.70611 3.71137 3.71295 3.72494 3.74273 3.74946 3.77328 3.89665 3.90591 3.90806 3.92141 3.93110 3.93556 3.94571 3.95323 3.95652 4.99769 5.00666 5.01420 5.02367 5.02864 5.03967 5.04826 5.06025 5.07516 5.35282 5.37101 5.38808 5.41658 5.43043 5.45817 5.48028 5.49076 5.51260 5.64059 5.65613 5.66602 5.67255 5.67473 5.68094 5.70557 5.74256 5.75929 49.86974 49.89023 49.90772 49.91773 49.92370 49.92934 49.93256 49.95219 49.97170 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.748897 0.419498 0.335213 0.391370 0.345324 0.318778 -0.641725 0.386658 -0.731864 0.367140 0.277557 0.371942 -0.772526 0.421066 -0.706408 0.313355 -0.745424 0.400418 -0.730005 0.378544 0.357387 -0.791807 0.371413 0.408962 -0.759927 0.366001 0.397959 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.005813 0.022490 0.007217 -0.006136 -0.001684 -0.026227 0.005926 -0.011432 0.004033 0.00000 7.00760598e-01 -8.19866234e-01 -1.85942939e+00 1.01287938e+02 7.96456532e-01 9.83060185e+01 3.46761106e-01 3.23688694e-01 9.80956508e+01 -16.9321 -0.0010 -0.0004 0.0007 6.9983 10.6565 30.5317 42.4534 47.9842 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4207 42.1739 47.7741 59.4141 61.1479 69.9529 73.6309 99.0904 124.9688 164.7094 171.4833 180.9367 185.9018 188.8772 200.3459 203.1449 207.3140 217.3059 237.6085 238.3147 243.9997 249.9509 252.6915 260.0507 273.1547 280.7032 378.0700 413.1832 420.3276 446.7220 470.3464 489.9270 515.4488 542.8215 549.8208 579.7494 604.7511 624.4434 639.1708 673.7910 697.3786 699.2979 720.3870 746.9841 771.0395 812.0237 879.2967 890.8303 1602.0859 1607.0065 1611.0154 1614.7968 1631.1578 1645.1124 1650.1255 1655.4538 1668.2678 3242.3084 3276.0897 3375.9144 3431.2762 3437.5404 3445.7731 3470.9891 3504.9160 3508.2436 3539.8675 3549.3533 3577.1972 3827.0270 3828.8485 3829.4360 3831.4996 3836.8680 3842.6682 5.0975 6.1593 5.2687 6.5889 5.9583 6.8275 6.8004 7.4118 5.5002 5.3822 3.2932 4.8333 4.0385 4.7089 4.7040 5.3411 3.3429 4.8240 1.8086 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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 9Agua-solo CONF110 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 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 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 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 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 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 315 A 306 A 306 468 315 45 45 606.4738925316 27 27 27 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) -0.0260002696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.991381 0.000000 0.965239 1.562924 0.000000 1.812941 2.521428 2.382752 0.000000 5.377240 5.148063 6.340189 4.908204 0.000000 4.841675 4.081604 5.203829 5.349485 5.807804 0.000000 3.779979 3.488619 4.539551 3.273843 3.365180 3.194309 0.000000 3.858048 3.569114 4.733693 3.379201 2.405885 3.801904 0.983291 0.000000 3.885139 3.358386 4.672320 4.669870 3.483248 5.315249 4.318884 3.652241 0.000000 3.405531 3.088465 4.167063 4.201582 3.820913 5.800418 4.555716 3.917462 0.977175 0.000000 2.932058 2.783698 3.652028 2.384674 3.846111 3.398895 0.965934 1.537520 4.276782 4.327278 0.000000 3.982339 3.524859 4.871436 4.397992 2.514951 5.116840 3.663397 2.876463 0.978039 1.536312 3.753276 0.000000 4.421957 4.185790 5.384102 4.069889 0.965121 5.199018 2.763573 1.783405 2.816990 3.082050 3.090638 1.854666 0.000000 4.122079 4.103900 5.079547 3.561155 1.564124 5.786770 3.109728 2.218011 3.048227 2.994631 3.183016 2.211437 0.990021 0.000000 2.781844 3.475491 3.314200 0.980995 4.892937 5.963190 3.496079 3.558151 5.250840 4.781224 2.727188 4.846622 4.177596 3.554911 0.000000 3.271727 3.795716 3.806982 1.548801 4.815948 5.554690 2.985809 3.225330 5.589101 5.268787 2.303273 5.078305 4.168099 3.698204 0.965235 0.000000 4.558850 3.747966 5.066843 5.077988 4.965730 0.964984 2.750976 3.150705 4.461306 5.019175 3.068298 4.225634 4.370652 5.023031 5.685623 5.345592 0.000000 4.172703 3.502800 4.781673 4.378416 4.298640 1.549630 1.774921 2.265274 4.304593 4.775169 2.188279 3.897759 3.695596 4.293281 4.883526 4.478297 0.984676 0.000000 2.772194 3.022265 3.383140 3.392215 4.759865 6.683395 5.077577 4.580491 2.819207 1.863853 4.544577 3.099540 3.972013 3.427041 3.908697 4.665100 6.061800 5.671951 0.000000 1.815727 2.188665 2.404738 2.672597 4.981362 6.074986 4.624753 4.303128 3.091797 2.263716 3.964658 3.338034 4.096141 3.605765 3.352237 4.093043 5.556677 5.168997 0.982395 0.000000 3.323172 3.657381 3.721591 4.035908 5.653288 7.489555 6.009427 5.539798 3.544261 2.571462 5.428836 3.951791 4.902954 4.323823 4.533380 5.369733 6.901687 6.561348 0.964800 1.559489 0.000000 2.713086 1.730159 3.161485 4.062659 5.073415 3.308870 3.699167 3.695668 2.795267 3.003619 3.391626 3.124207 4.199240 4.481452 4.940546 5.100533 2.808803 2.966218 3.842034 3.321571 4.501542 0.000000 2.975250 2.115508 3.605237 4.163409 4.392564 3.869986 3.718535 3.454620 1.821070 2.150231 3.525621 2.222492 3.552110 3.857524 4.960246 5.182643 3.171212 3.212206 3.343127 3.055483 4.058244 0.982489 0.000000 3.237926 2.280348 3.718420 4.290992 4.920868 2.368170 3.185830 3.319177 3.240209 3.630170 3.058578 3.339529 4.112246 4.551924 5.096581 5.071115 1.833266 2.103819 4.587193 4.062309 5.330327 0.979604 1.557992 0.000000 3.857210 4.234433 4.697619 3.011028 3.218205 6.866810 4.130007 3.482860 3.892042 3.380310 3.823738 3.371772 2.721396 1.741002 2.802906 3.315899 6.220101 5.470721 2.809828 3.039375 3.509700 5.153233 4.634372 5.452121 0.000000 3.398192 3.768803 4.203171 2.994527 3.641079 6.836440 4.435766 3.807505 3.365349 2.677398 4.031025 3.075364 3.008915 2.141815 3.059721 3.728348 6.177997 5.539375 1.854925 2.223676 2.540984 4.688162 4.139994 5.144516 0.978173 0.000000 3.373978 3.875343 4.164168 2.180379 3.646844 6.495758 3.713134 3.272178 4.309586 3.805228 3.257477 3.800437 3.046721 2.162112 1.836294 2.372533 5.959122 5.158780 3.069957 2.987415 3.776107 5.016893 4.674049 5.261673 0.980756 1.533995 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.411,.3433,-2.0766;-.4201,.7325,-1.7015;.3914,.5345,-3.0225;1.1023,-1.2767,-1.6472;.1537,-.8839,3.1525;-4.1367,-.6646,-.7558;-1.411,-1.9064,.3541;-.8991,-1.4661,1.069;-.1098,2.0883,1.3553;.7125,2.0963,.8275;-.9152,-1.7042,-.4499;-.1034,1.2059,1.7771;.1127,-.5775,2.2382;1.0222,-.6956,1.8653;1.6307,-2.0531,-1.3634;.9892,-2.7568,-1.205;-3.6121,-.302,-.0317;-2.8912,-.9555,.119;2.1044,1.6905,-.3438;1.6063,1.2878,-1.0887;2.7422,2.2973,-.7385;-1.6973,1.5671,-.8856;-1.2247,1.7852,-.0523;-2.4152,.9559,-.62;2.5104,-.7629,.9643;2.5199,.1366,.58;2.2535,-1.3266,.2039; 0.8251151 0.6000610 0.5618718 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= 306 RedAO= T EigKep= 2.43D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.326353493184 -688.326353493147 0.000000000036 -688.326353493 2 6.859512784199e+02 -2.839662185199e+03 8.589269960580e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT93.500S Sat Oct 1 09:16:21 2022 -19.13050 -19.12996 -19.12895 -19.12454 -19.12376 -19.12149 -19.11524 -19.11366 -19.11252 -1.02915 -1.02224 -1.01724 -1.01454 -1.01013 -1.00588 -1.00145 -0.99534 -0.98961 -0.54724 -0.53937 -0.53806 -0.53220 -0.53085 -0.52931 -0.52223 -0.52024 -0.51785 -0.43760 -0.42992 -0.41374 -0.41010 -0.40676 -0.39578 -0.38879 -0.38301 -0.37097 -0.33193 -0.32924 -0.32656 -0.32541 -0.32296 -0.31898 -0.31753 -0.31624 -0.31277 0.00106 0.04028 0.04594 0.04783 0.07325 0.08589 0.08862 0.10173 0.10796 0.11636 0.12312 0.13458 0.13951 0.14409 0.14962 0.15380 0.15727 0.16847 0.17081 0.17350 0.19062 0.19315 0.19749 0.20607 0.20917 0.21705 0.22587 0.23057 0.23434 0.23992 0.24749 0.24985 0.25713 0.26195 0.26704 0.27059 0.27319 0.27635 0.27888 0.28270 0.28865 0.29539 0.29955 0.31255 0.31593 0.34840 0.36483 0.40749 0.43367 0.44304 0.45557 0.46504 0.48669 0.50353 0.51249 0.53126 0.53966 0.54343 0.55694 0.56191 0.57139 0.58015 0.58714 0.59608 0.60225 0.62208 0.62972 0.63301 0.65630 0.66169 0.66858 0.67617 0.92383 0.94096 0.95611 0.96149 0.96726 0.98031 0.98650 1.00166 1.00618 1.02021 1.02799 1.04153 1.04316 1.05256 1.05656 1.06413 1.07361 1.07559 1.08244 1.09412 1.10012 1.10604 1.11485 1.11961 1.13666 1.14966 1.16200 1.22786 1.24048 1.24599 1.26240 1.27663 1.29487 1.30396 1.31163 1.31839 1.32903 1.33803 1.34668 1.36517 1.37147 1.38290 1.39311 1.40597 1.43654 1.43971 1.44999 1.46125 1.48459 1.48952 1.50113 1.52759 1.55870 1.57385 1.57861 1.59831 1.60246 1.61549 1.63289 1.65191 1.66658 1.67960 1.70428 1.71687 1.72056 1.75134 1.76172 1.78246 1.79232 1.82759 1.84324 1.85764 2.02656 2.03361 2.04104 2.04470 2.05423 2.11940 2.19735 2.25433 2.26724 2.30570 2.31090 2.32985 2.33910 2.34925 2.36504 2.39873 2.43639 2.45469 2.52588 2.57700 2.57916 2.58465 2.58901 2.65006 2.68045 2.69393 2.70293 2.72404 2.73880 2.74580 2.77008 2.77481 2.78727 2.80305 2.84057 2.85638 3.06634 3.07308 3.08527 3.08646 3.09117 3.09715 3.10874 3.11577 3.12602 3.13369 3.13601 3.14387 3.15507 3.16302 3.16411 3.17740 3.18715 3.21341 3.29494 3.30180 3.31325 3.32278 3.32891 3.34873 3.35184 3.37238 3.38514 3.69082 3.69719 3.70611 3.71137 3.71295 3.72494 3.74273 3.74946 3.77328 3.89665 3.90591 3.90806 3.92141 3.93110 3.93556 3.94571 3.95323 3.95652 4.99769 5.00666 5.01420 5.02367 5.02864 5.03967 5.04826 5.06025 5.07516 5.35282 5.37101 5.38808 5.41658 5.43043 5.45817 5.48028 5.49076 5.51260 5.64059 5.65613 5.66602 5.67255 5.67473 5.68094 5.70557 5.74256 5.75929 49.86974 49.89023 49.90772 49.91773 49.92370 49.92934 49.93256 49.95219 49.97170 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.748898 0.419498 0.335213 0.391370 0.345324 0.318778 -0.641726 0.386659 -0.731865 0.367140 0.277557 0.371942 -0.772526 0.421066 -0.706408 0.313354 -0.745424 0.400418 -0.730006 0.378544 0.357387 -0.791807 0.371413 0.408963 -0.759927 0.366000 0.397959 -0.00000 1.7812 -2.0839 -4.7262 5.4637 -74.4162 -69.8907 -48.1065 18.1291 2.7402 -6.5780 -10.2784 -5.7529 16.0313 18.1291 2.7402 -6.5780 -11.8948 -18.2835 -3.2045 27.9802 23.0497 -41.6082 -2.9995 -10.8032 -19.3700 -23.6913 -1402.6644 -864.9747 -449.9733 196.5516 75.8559 65.6746 -28.2820 -1.3904 -94.4937 -369.9367 -354.3545 -275.7558 4.3582 -3.4203 46.8176 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF110 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3263535 RMSD=6.677e-09 Dipole=1.2716952,-0.1109287,1.7295116 Quadrupole=11.2596393,6.4858015,-17.7454409,2.6404087,7.4950846,-3.7540417 PG=C01 [X(H18O9)] 0 1.9466453011 0.3652983184 0.7753981018 0 1.8975287394 -0.018032019 -0.1375545807 0 2.8837269744 0.3849939148 1.0059994692 0 0.8383512409 -0.0441062306 2.1504718022 0 -3.2287922796 -0.1347829981 -0.5955414613 0 1.2035874406 -3.7138475931 -1.724652621 0 -0.7598181659 -2.2328166724 0.3137769597 0 -1.3458288549 -1.4991814247 0.0218304722 0 -0.4571022582 1.319501112 -2.123877089 0 -0.1222215059 1.9255506977 -1.4343635779 0 -0.0424366514 -1.788869335 0.7842057782 0 -1.1647472971 0.821549575 -1.6679790325 0 -2.2747559856 -0.0587988902 -0.4710440581 0 -2.1432885768 0.5521658928 0.2967968119 0 0.2000181399 -0.0785772728 2.8945781184 0 -0.0837569203 -0.9996278963 2.9476416826 0 0.5785126277 -3.0167792862 -1.9582583222 0 0.0713377156 -2.8362163503 -1.1337837052 0 0.5456228992 2.6709279452 0.1380057096 0 1.1702305839 1.9685142382 0.4236275628 0 1.0105942434 3.5094932675 0.2450025247 0 1.6894985561 -0.441766185 -1.8020731289 0 0.9216198052 0.135420865 -2.008230897 0 1.3553398373 -1.3571953353 -1.9018278191 0 -1.6165458956 1.6036144723 1.5805742871 0 -0.9397981783 2.1277142706 1.1071241716 0 -1.0804311752 0.9911767518 2.1277339971 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9466,.3653,.7754;1.8975,-.018,-.1376;2.8837,.385,1.006;.8384,-.0441,2.1505;-3.2288,-.1348,-.5955;1.2036,-3.7138,-1.7247;-.7598,-2.2328,.3138;-1.3458,-1.4992,.0218;-.4571,1.3195,-2.1239;-.1222,1.9256,-1.4344;-.0424,-1.7889,.7842;-1.1647,.8216,-1.668;-2.2748,-.0588,-.471;-2.1433,.5522,.2968;.2,-.0786,2.8946;-.0838,-.9996,2.9476;.5785,-3.0168,-1.9583;.0713,-2.8362,-1.1338;.5456,2.6709,.138;1.1702,1.9685,.4236;1.0106,3.5095,.245;1.6895,-.4418,-1.8021;.9216,.1354,-2.0082;1.3553,-1.3572,-1.9018;-1.6165,1.6036,1.5806;-.9398,2.1277,1.1071;-1.0804,.9912,2.1277; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF110 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 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 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 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 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 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 315 A 306 A 306 468 315 45 45 606.4738925316 27 27 27 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) -0.0260002696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.991381 0.000000 0.965239 1.562924 0.000000 1.812941 2.521428 2.382752 0.000000 5.377240 5.148063 6.340189 4.908204 0.000000 4.841675 4.081604 5.203829 5.349485 5.807804 0.000000 3.779979 3.488619 4.539551 3.273843 3.365180 3.194309 0.000000 3.858048 3.569114 4.733693 3.379201 2.405885 3.801904 0.983291 0.000000 3.885139 3.358386 4.672320 4.669870 3.483248 5.315249 4.318884 3.652241 0.000000 3.405531 3.088465 4.167063 4.201582 3.820913 5.800418 4.555716 3.917462 0.977175 0.000000 2.932058 2.783698 3.652028 2.384674 3.846111 3.398895 0.965934 1.537520 4.276782 4.327278 0.000000 3.982339 3.524859 4.871436 4.397992 2.514951 5.116840 3.663397 2.876463 0.978039 1.536312 3.753276 0.000000 4.421957 4.185790 5.384102 4.069889 0.965121 5.199018 2.763573 1.783405 2.816990 3.082050 3.090638 1.854666 0.000000 4.122079 4.103900 5.079547 3.561155 1.564124 5.786770 3.109728 2.218011 3.048227 2.994631 3.183016 2.211437 0.990021 0.000000 2.781844 3.475491 3.314200 0.980995 4.892937 5.963190 3.496079 3.558151 5.250840 4.781224 2.727188 4.846622 4.177596 3.554911 0.000000 3.271727 3.795716 3.806982 1.548801 4.815948 5.554690 2.985809 3.225330 5.589101 5.268787 2.303273 5.078305 4.168099 3.698204 0.965235 0.000000 4.558850 3.747966 5.066843 5.077988 4.965730 0.964984 2.750976 3.150705 4.461306 5.019175 3.068298 4.225634 4.370652 5.023031 5.685623 5.345592 0.000000 4.172703 3.502800 4.781673 4.378416 4.298640 1.549630 1.774921 2.265274 4.304593 4.775169 2.188279 3.897759 3.695596 4.293281 4.883526 4.478297 0.984676 0.000000 2.772194 3.022265 3.383140 3.392215 4.759865 6.683395 5.077577 4.580491 2.819207 1.863853 4.544577 3.099540 3.972013 3.427041 3.908697 4.665100 6.061800 5.671951 0.000000 1.815727 2.188665 2.404738 2.672597 4.981362 6.074986 4.624753 4.303128 3.091797 2.263716 3.964658 3.338034 4.096141 3.605765 3.352237 4.093043 5.556677 5.168997 0.982395 0.000000 3.323172 3.657381 3.721591 4.035908 5.653288 7.489555 6.009427 5.539798 3.544261 2.571462 5.428836 3.951791 4.902954 4.323823 4.533380 5.369733 6.901687 6.561348 0.964800 1.559489 0.000000 2.713086 1.730159 3.161485 4.062659 5.073415 3.308870 3.699167 3.695668 2.795267 3.003619 3.391626 3.124207 4.199240 4.481452 4.940546 5.100533 2.808803 2.966218 3.842034 3.321571 4.501542 0.000000 2.975250 2.115508 3.605237 4.163409 4.392564 3.869986 3.718535 3.454620 1.821070 2.150231 3.525621 2.222492 3.552110 3.857524 4.960246 5.182643 3.171212 3.212206 3.343127 3.055483 4.058244 0.982489 0.000000 3.237926 2.280348 3.718420 4.290992 4.920868 2.368170 3.185830 3.319177 3.240209 3.630170 3.058578 3.339529 4.112246 4.551924 5.096581 5.071115 1.833266 2.103819 4.587193 4.062309 5.330327 0.979604 1.557992 0.000000 3.857210 4.234433 4.697619 3.011028 3.218205 6.866810 4.130007 3.482860 3.892042 3.380310 3.823738 3.371772 2.721396 1.741002 2.802906 3.315899 6.220101 5.470721 2.809828 3.039375 3.509700 5.153233 4.634372 5.452121 0.000000 3.398192 3.768803 4.203171 2.994527 3.641079 6.836440 4.435766 3.807505 3.365349 2.677398 4.031025 3.075364 3.008915 2.141815 3.059721 3.728348 6.177997 5.539375 1.854925 2.223676 2.540984 4.688162 4.139994 5.144516 0.978173 0.000000 3.373978 3.875343 4.164168 2.180379 3.646844 6.495758 3.713134 3.272178 4.309586 3.805228 3.257477 3.800437 3.046721 2.162112 1.836294 2.372533 5.959122 5.158780 3.069957 2.987415 3.776107 5.016893 4.674049 5.261673 0.980756 1.533995 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.411,.3433,-2.0766;-.4201,.7325,-1.7015;.3914,.5345,-3.0225;1.1023,-1.2767,-1.6472;.1537,-.8839,3.1525;-4.1367,-.6646,-.7558;-1.411,-1.9064,.3541;-.8991,-1.4661,1.069;-.1098,2.0883,1.3553;.7125,2.0963,.8275;-.9152,-1.7042,-.4499;-.1034,1.2059,1.7771;.1127,-.5775,2.2382;1.0222,-.6956,1.8653;1.6307,-2.0531,-1.3634;.9892,-2.7568,-1.205;-3.6121,-.302,-.0317;-2.8912,-.9555,.119;2.1044,1.6905,-.3438;1.6063,1.2878,-1.0887;2.7422,2.2973,-.7385;-1.6973,1.5671,-.8856;-1.2247,1.7852,-.0523;-2.4152,.9559,-.62;2.5104,-.7629,.9643;2.5199,.1366,.58;2.2535,-1.3266,.2039; 0.8251151 0.6000610 0.5618718 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= 306 RedAO= T EigKep= 2.43D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.326353493184 -688.326353493145 0.000000000039 -688.326353493 2 6.859512784199e+02 -2.839662185199e+03 8.589269960580e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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 7.7240 160.52 0.0348 0.000 45 46 0.68996 -688.042501400 2 Singlet-A 7.7340 160.31 0.0374 0.000 41 46 0.16200 42 46 -0.19626 43 46 0.19377 44 46 0.60402 3 Singlet-A 7.8011 158.93 0.0583 0.000 40 46 -0.14280 42 46 -0.39734 43 46 0.46418 44 46 -0.26680 4 Singlet-A 7.8465 158.01 0.0149 0.000 40 46 0.12074 42 46 0.46461 43 46 0.46733 5 Singlet-A 7.9069 156.81 0.0393 0.000 40 46 0.17698 41 46 0.62381 44 46 -0.18706 6 Singlet-A 7.9980 155.02 0.0674 0.000 37 46 0.17580 39 46 0.53390 39 47 0.10574 40 46 0.38275 7 Singlet-A 8.0033 154.92 0.0675 0.000 39 46 -0.35945 40 46 0.48931 41 46 -0.20651 42 46 -0.19152 8 Singlet-A 8.0998 153.07 0.0902 0.000 37 46 -0.23736 38 46 0.62457 9 Singlet-A 8.1545 152.04 0.1439 0.000 37 46 0.60795 38 46 0.24699 39 46 -0.16599 10 Singlet-A 8.8201 140.57 0.0267 0.000 42 46 -0.13102 42 47 -0.33245 42 49 0.16422 42 50 -0.10475 43 47 -0.25653 43 49 0.12755 44 47 0.16637 45 47 0.36912 11 Singlet-A 8.8427 140.21 0.0160 0.000 42 47 0.26026 43 47 0.14077 45 47 0.55862 12 Singlet-A 8.9278 138.87 0.0158 0.000 43 47 0.23599 44 47 0.47471 44 48 0.26422 45 48 0.25638 13 Singlet-A 8.9403 138.68 0.0091 0.000 42 47 -0.21996 43 47 0.19503 44 47 -0.27273 44 48 -0.18085 45 48 0.47859 14 Singlet-A 8.9818 138.04 0.0005 0.000 42 47 -0.19638 43 47 0.41407 43 48 -0.17390 44 48 -0.14578 45 48 -0.30556 45 49 0.23791 15 Singlet-A 9.0255 137.37 0.0303 0.000 39 47 0.22184 40 49 0.14613 41 47 0.15990 41 48 0.21916 42 47 -0.21345 42 48 -0.13155 43 47 0.22064 43 48 0.13700 44 47 -0.14461 44 48 0.28533 45 48 -0.15787 16 Singlet-A 9.0353 137.22 0.0041 0.000 37 47 -0.12750 38 48 0.11170 38 49 -0.11916 39 47 0.32509 40 48 0.21165 41 47 0.10973 42 48 0.13525 43 48 -0.17807 44 47 0.17814 44 48 -0.20993 44 49 0.24162 45 48 0.12875 17 Singlet-A 9.0531 136.95 0.0199 0.000 39 47 0.10926 43 47 -0.22668 43 48 -0.10320 43 49 -0.12928 44 48 0.17225 45 49 0.55626 18 Singlet-A 9.0638 136.79 0.0514 0.000 37 47 -0.13060 39 47 0.32509 39 49 0.10769 40 48 -0.18956 41 48 -0.13791 41 49 -0.13820 42 48 -0.11248 43 49 -0.10334 44 47 0.21947 44 49 -0.31585 19 Singlet-A 9.0875 136.43 0.0164 0.000 41 47 -0.17684 41 48 -0.13790 42 48 0.25897 42 49 -0.11275 43 48 -0.15790 43 49 0.20662 44 47 -0.13327 44 48 0.34939 44 49 -0.26801 45 49 -0.16074 20 Singlet-A 9.1137 136.04 0.0180 0.000 38 47 0.11395 40 47 -0.28369 41 47 0.39310 42 47 -0.25180 42 49 -0.12859 43 48 -0.21859 43 49 -0.11297 44 49 -0.20953 45 48 0.10578 PT2923.400S Sat Oct 1 09:22:30 2022 -19.13050 -19.12996 -19.12895 -19.12454 -19.12376 -19.12149 -19.11524 -19.11366 -19.11252 -1.02915 -1.02224 -1.01724 -1.01454 -1.01013 -1.00588 -1.00145 -0.99534 -0.98961 -0.54724 -0.53937 -0.53806 -0.53220 -0.53085 -0.52931 -0.52223 -0.52024 -0.51785 -0.43760 -0.42992 -0.41374 -0.41010 -0.40676 -0.39578 -0.38879 -0.38301 -0.37097 -0.33193 -0.32924 -0.32656 -0.32541 -0.32296 -0.31898 -0.31753 -0.31624 -0.31277 0.00106 0.04028 0.04594 0.04783 0.07325 0.08589 0.08862 0.10173 0.10796 0.11636 0.12312 0.13458 0.13951 0.14409 0.14962 0.15380 0.15727 0.16847 0.17081 0.17350 0.19062 0.19315 0.19749 0.20607 0.20917 0.21705 0.22587 0.23057 0.23434 0.23992 0.24749 0.24985 0.25713 0.26195 0.26704 0.27059 0.27319 0.27635 0.27888 0.28270 0.28865 0.29539 0.29955 0.31255 0.31593 0.34840 0.36483 0.40749 0.43367 0.44304 0.45557 0.46504 0.48669 0.50353 0.51249 0.53126 0.53966 0.54343 0.55694 0.56191 0.57139 0.58015 0.58714 0.59608 0.60225 0.62208 0.62972 0.63301 0.65630 0.66169 0.66858 0.67617 0.92383 0.94096 0.95611 0.96149 0.96726 0.98031 0.98650 1.00166 1.00618 1.02021 1.02799 1.04153 1.04316 1.05256 1.05656 1.06413 1.07361 1.07559 1.08244 1.09412 1.10012 1.10604 1.11485 1.11961 1.13666 1.14966 1.16200 1.22786 1.24048 1.24599 1.26240 1.27663 1.29487 1.30396 1.31163 1.31839 1.32903 1.33803 1.34668 1.36517 1.37147 1.38290 1.39311 1.40597 1.43654 1.43971 1.44999 1.46125 1.48459 1.48952 1.50113 1.52759 1.55870 1.57385 1.57861 1.59831 1.60246 1.61549 1.63289 1.65191 1.66658 1.67960 1.70428 1.71687 1.72056 1.75134 1.76172 1.78246 1.79232 1.82759 1.84324 1.85764 2.02656 2.03361 2.04104 2.04470 2.05423 2.11940 2.19735 2.25433 2.26724 2.30570 2.31090 2.32985 2.33910 2.34925 2.36504 2.39873 2.43639 2.45469 2.52588 2.57700 2.57916 2.58465 2.58901 2.65006 2.68045 2.69393 2.70293 2.72404 2.73880 2.74580 2.77008 2.77481 2.78727 2.80305 2.84057 2.85638 3.06634 3.07308 3.08527 3.08646 3.09117 3.09715 3.10874 3.11577 3.12602 3.13369 3.13601 3.14387 3.15507 3.16302 3.16411 3.17740 3.18715 3.21341 3.29494 3.30180 3.31325 3.32278 3.32891 3.34873 3.35184 3.37238 3.38514 3.69082 3.69719 3.70611 3.71137 3.71295 3.72494 3.74273 3.74946 3.77328 3.89665 3.90591 3.90806 3.92141 3.93110 3.93556 3.94571 3.95323 3.95652 4.99769 5.00666 5.01420 5.02367 5.02864 5.03967 5.04826 5.06025 5.07516 5.35282 5.37101 5.38808 5.41658 5.43043 5.45817 5.48028 5.49076 5.51260 5.64059 5.65613 5.66602 5.67255 5.67473 5.68094 5.70557 5.74256 5.75929 49.86974 49.89023 49.90772 49.91773 49.92370 49.92934 49.93256 49.95219 49.97170 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.748898 0.419498 0.335213 0.391370 0.345324 0.318778 -0.641726 0.386659 -0.731865 0.367140 0.277557 0.371942 -0.772526 0.421066 -0.706408 0.313354 -0.745424 0.400418 -0.730006 0.378544 0.357387 -0.791807 0.371413 0.408963 -0.759927 0.366000 0.397959 -0.00000 1.7812 -2.0839 -4.7262 5.4637 -74.4162 -69.8907 -48.1065 18.1291 2.7402 -6.5780 -10.2784 -5.7529 16.0313 18.1291 2.7402 -6.5780 -11.8948 -18.2835 -3.2045 27.9802 23.0497 -41.6082 -2.9995 -10.8032 -19.3700 -23.6913 -1402.6644 -864.9747 -449.9733 196.5516 75.8559 65.6746 -28.2820 -1.3904 -94.4937 -369.9367 -354.3545 -275.7558 4.3582 -3.4203 46.8176 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF110 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3263535 RMSD=6.677e-09 PG=C01 [X(H18O9)] 0 1.9466453011 0.3652983184 0.7753981018 0 1.8975287394 -0.018032019 -0.1375545807 0 2.8837269744 0.3849939148 1.0059994692 0 0.8383512409 -0.0441062306 2.1504718022 0 -3.2287922796 -0.1347829981 -0.5955414613 0 1.2035874406 -3.7138475931 -1.724652621 0 -0.7598181659 -2.2328166724 0.3137769597 0 -1.3458288549 -1.4991814247 0.0218304722 0 -0.4571022582 1.319501112 -2.123877089 0 -0.1222215059 1.9255506977 -1.4343635779 0 -0.0424366514 -1.788869335 0.7842057782 0 -1.1647472971 0.821549575 -1.6679790325 0 -2.2747559856 -0.0587988902 -0.4710440581 0 -2.1432885768 0.5521658928 0.2967968119 0 0.2000181399 -0.0785772728 2.8945781184 0 -0.0837569203 -0.9996278963 2.9476416826 0 0.5785126277 -3.0167792862 -1.9582583222 0 0.0713377156 -2.8362163503 -1.1337837052 0 0.5456228992 2.6709279452 0.1380057096 0 1.1702305839 1.9685142382 0.4236275628 0 1.0105942434 3.5094932675 0.2450025247 0 1.6894985561 -0.441766185 -1.8020731289 0 0.9216198052 0.135420865 -2.008230897 0 1.3553398373 -1.3571953353 -1.9018278191 0 -1.6165458956 1.6036144723 1.5805742871 0 -0.9397981783 2.1277142706 1.1071241716 0 -1.0804311752 0.9911767518 2.1277339971 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9466,.3653,.7754;1.8975,-.018,-.1376;2.8837,.385,1.006;.8384,-.0441,2.1505;-3.2288,-.1348,-.5955;1.2036,-3.7138,-1.7247;-.7598,-2.2328,.3138;-1.3458,-1.4992,.0218;-.4571,1.3195,-2.1239;-.1222,1.9256,-1.4344;-.0424,-1.7889,.7842;-1.1647,.8216,-1.668;-2.2748,-.0588,-.471;-2.1433,.5522,.2968;.2,-.0786,2.8946;-.0838,-.9996,2.9476;.5785,-3.0168,-1.9583;.0713,-2.8362,-1.1338;.5456,2.6709,.138;1.1702,1.9685,.4236;1.0106,3.5095,.245;1.6895,-.4418,-1.8021;.9216,.1354,-2.0082;1.3553,-1.3572,-1.9018;-1.6165,1.6036,1.5806;-.9398,2.1277,1.1071;-1.0804,.9912,2.1277; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF110 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 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 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 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 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 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 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 567 A 513 A 513 720 567 45 45 606.4738925316 27 27 27 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) -0.0260002696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.991381 0.000000 0.965239 1.562924 0.000000 1.812941 2.521428 2.382752 0.000000 5.377240 5.148063 6.340189 4.908204 0.000000 4.841675 4.081604 5.203829 5.349485 5.807804 0.000000 3.779979 3.488619 4.539551 3.273843 3.365180 3.194309 0.000000 3.858048 3.569114 4.733693 3.379201 2.405885 3.801904 0.983291 0.000000 3.885139 3.358386 4.672320 4.669870 3.483248 5.315249 4.318884 3.652241 0.000000 3.405531 3.088465 4.167063 4.201582 3.820913 5.800418 4.555716 3.917462 0.977175 0.000000 2.932058 2.783698 3.652028 2.384674 3.846111 3.398895 0.965934 1.537520 4.276782 4.327278 0.000000 3.982339 3.524859 4.871436 4.397992 2.514951 5.116840 3.663397 2.876463 0.978039 1.536312 3.753276 0.000000 4.421957 4.185790 5.384102 4.069889 0.965121 5.199018 2.763573 1.783405 2.816990 3.082050 3.090638 1.854666 0.000000 4.122079 4.103900 5.079547 3.561155 1.564124 5.786770 3.109728 2.218011 3.048227 2.994631 3.183016 2.211437 0.990021 0.000000 2.781844 3.475491 3.314200 0.980995 4.892937 5.963190 3.496079 3.558151 5.250840 4.781224 2.727188 4.846622 4.177596 3.554911 0.000000 3.271727 3.795716 3.806982 1.548801 4.815948 5.554690 2.985809 3.225330 5.589101 5.268787 2.303273 5.078305 4.168099 3.698204 0.965235 0.000000 4.558850 3.747966 5.066843 5.077988 4.965730 0.964984 2.750976 3.150705 4.461306 5.019175 3.068298 4.225634 4.370652 5.023031 5.685623 5.345592 0.000000 4.172703 3.502800 4.781673 4.378416 4.298640 1.549630 1.774921 2.265274 4.304593 4.775169 2.188279 3.897759 3.695596 4.293281 4.883526 4.478297 0.984676 0.000000 2.772194 3.022265 3.383140 3.392215 4.759865 6.683395 5.077577 4.580491 2.819207 1.863853 4.544577 3.099540 3.972013 3.427041 3.908697 4.665100 6.061800 5.671951 0.000000 1.815727 2.188665 2.404738 2.672597 4.981362 6.074986 4.624753 4.303128 3.091797 2.263716 3.964658 3.338034 4.096141 3.605765 3.352237 4.093043 5.556677 5.168997 0.982395 0.000000 3.323172 3.657381 3.721591 4.035908 5.653288 7.489555 6.009427 5.539798 3.544261 2.571462 5.428836 3.951791 4.902954 4.323823 4.533380 5.369733 6.901687 6.561348 0.964800 1.559489 0.000000 2.713086 1.730159 3.161485 4.062659 5.073415 3.308870 3.699167 3.695668 2.795267 3.003619 3.391626 3.124207 4.199240 4.481452 4.940546 5.100533 2.808803 2.966218 3.842034 3.321571 4.501542 0.000000 2.975250 2.115508 3.605237 4.163409 4.392564 3.869986 3.718535 3.454620 1.821070 2.150231 3.525621 2.222492 3.552110 3.857524 4.960246 5.182643 3.171212 3.212206 3.343127 3.055483 4.058244 0.982489 0.000000 3.237926 2.280348 3.718420 4.290992 4.920868 2.368170 3.185830 3.319177 3.240209 3.630170 3.058578 3.339529 4.112246 4.551924 5.096581 5.071115 1.833266 2.103819 4.587193 4.062309 5.330327 0.979604 1.557992 0.000000 3.857210 4.234433 4.697619 3.011028 3.218205 6.866810 4.130007 3.482860 3.892042 3.380310 3.823738 3.371772 2.721396 1.741002 2.802906 3.315899 6.220101 5.470721 2.809828 3.039375 3.509700 5.153233 4.634372 5.452121 0.000000 3.398192 3.768803 4.203171 2.994527 3.641079 6.836440 4.435766 3.807505 3.365349 2.677398 4.031025 3.075364 3.008915 2.141815 3.059721 3.728348 6.177997 5.539375 1.854925 2.223676 2.540984 4.688162 4.139994 5.144516 0.978173 0.000000 3.373978 3.875343 4.164168 2.180379 3.646844 6.495758 3.713134 3.272178 4.309586 3.805228 3.257477 3.800437 3.046721 2.162112 1.836294 2.372533 5.959122 5.158780 3.069957 2.987415 3.776107 5.016893 4.674049 5.261673 0.980756 1.533995 0.000000 H18O9 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 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.411,.3433,-2.0766;-.4201,.7325,-1.7015;.3914,.5345,-3.0225;1.1023,-1.2767,-1.6472;.1537,-.8839,3.1525;-4.1367,-.6646,-.7558;-1.411,-1.9064,.3541;-.8991,-1.4661,1.069;-.1098,2.0883,1.3553;.7125,2.0963,.8275;-.9152,-1.7042,-.4499;-.1034,1.2059,1.7771;.1127,-.5775,2.2382;1.0222,-.6956,1.8653;1.6307,-2.0531,-1.3634;.9892,-2.7568,-1.205;-3.6121,-.302,-.0317;-2.8912,-.9555,.119;2.1044,1.6905,-.3438;1.6063,1.2878,-1.0887;2.7422,2.2973,-.7385;-1.6973,1.5671,-.8856;-1.2247,1.7852,-.0523;-2.4152,.9559,-.62;2.5104,-.7629,.9643;2.5199,.1366,.58;2.2535,-1.3266,.2039; 0.8251151 0.6000610 0.5618718 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= 513 RedAO= T EigKep= 1.35D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.333391749825 -688.350701300700 -0.017309550875 -688.350778189204 -0.000076888504 -688.350792399925 -0.000014210721 -688.350800106712 -0.000007706787 -688.350800167389 -0.000000060677 -688.350800175754 -0.000000008365 -688.350800176170 -0.000000000416 -688.350800176 8 6.858884900252e+02 -2.839879281493e+03 8.591824340634e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT928.400S Sat Oct 1 09:24:30 2022 -19.13026 -19.12967 -19.12855 -19.12438 -19.12354 -19.12126 -19.11512 -19.11365 -19.11218 -1.02818 -1.02124 -1.01619 -1.01349 -1.00910 -1.00477 -1.00034 -0.99422 -0.98849 -0.54621 -0.53823 -0.53699 -0.53100 -0.52969 -0.52816 -0.52112 -0.51917 -0.51673 -0.43765 -0.42997 -0.41391 -0.41014 -0.40680 -0.39607 -0.38898 -0.38315 -0.37122 -0.33218 -0.32945 -0.32676 -0.32563 -0.32312 -0.31918 -0.31771 -0.31647 -0.31300 0.00020 0.03884 0.04436 0.04645 0.07141 0.08439 0.08757 0.10112 0.10682 0.11491 0.12202 0.13334 0.13738 0.14274 0.14787 0.15173 0.15559 0.16689 0.16933 0.17125 0.18730 0.19053 0.19535 0.20224 0.20571 0.21235 0.22142 0.22522 0.22894 0.23599 0.24399 0.24737 0.25203 0.25850 0.26442 0.26669 0.26942 0.27215 0.27450 0.27911 0.28365 0.29118 0.29650 0.30553 0.30829 0.33944 0.34552 0.38852 0.40307 0.42111 0.44399 0.45337 0.46465 0.47849 0.48366 0.49371 0.50651 0.51481 0.52261 0.52676 0.53315 0.53724 0.54121 0.54374 0.55877 0.56546 0.57364 0.57915 0.59011 0.59751 0.61158 0.61595 0.62728 0.64409 0.65056 0.66192 0.66798 0.67137 0.68852 0.69662 0.70590 0.71022 0.73034 0.73612 0.75233 0.76412 0.78466 0.79287 0.80629 0.82156 0.83111 0.83957 0.84403 0.85256 0.85650 0.86056 0.87017 0.87733 0.88522 0.89311 0.89809 0.90429 0.90951 0.91851 0.92615 0.93671 0.94072 0.95117 0.95761 0.96449 0.97374 0.97435 0.99041 0.99920 1.00129 1.00750 1.01410 1.02708 1.03152 1.04187 1.04680 1.05006 1.06064 1.06913 1.07258 1.07564 1.08084 1.09870 1.10099 1.10708 1.11168 1.11826 1.12182 1.13728 1.14971 1.15766 1.16648 1.17406 1.19992 1.21274 1.21912 1.23933 1.24234 1.24425 1.26579 1.27292 1.28325 1.29585 1.30769 1.31335 1.32220 1.33047 1.34357 1.34734 1.36921 1.37123 1.37934 1.40166 1.41938 1.43368 1.44179 1.45050 1.45942 1.47940 1.49264 1.50215 1.51064 1.52562 1.53207 1.54845 1.55270 1.56014 1.57388 1.59153 1.59820 1.61436 1.63109 1.65120 1.67384 1.69599 1.70371 1.72051 1.74324 1.76500 1.77012 1.78256 1.83730 1.86512 1.87906 1.88379 1.94355 1.97912 2.00857 2.05585 2.07941 2.11308 2.12314 2.17810 2.18488 2.20522 2.23214 2.24309 2.27295 2.31018 2.31553 2.35133 2.35343 2.67490 2.68578 2.71674 2.72097 2.74673 2.75670 2.76560 2.78712 2.78963 2.80350 2.83494 2.83980 2.86326 2.88261 2.89214 2.93310 3.00403 3.01020 3.09922 3.10990 3.11576 3.15039 3.15626 3.16866 3.19379 3.20080 3.21590 3.23029 3.24299 3.25833 3.26654 3.28168 3.29794 3.30298 3.32478 3.32968 3.35353 3.36741 3.38563 3.39552 3.41019 3.41768 3.43417 3.43612 3.44426 3.45235 3.45767 3.46984 3.48479 3.48577 3.49588 3.50287 3.51759 3.52855 3.53284 3.54253 3.55308 3.56197 3.56913 3.59699 3.61271 3.63055 3.63951 3.78563 3.81516 3.82530 3.83222 3.85113 3.93699 3.93817 3.96366 3.98613 4.03158 4.04843 4.06725 4.07265 4.08253 4.08411 4.10550 4.11106 4.14150 4.15083 4.15576 4.18336 4.19769 4.20314 4.22237 4.24440 4.25118 4.27417 4.32689 4.33765 4.34554 4.35690 4.36744 4.38018 4.38513 4.41892 4.43512 4.63908 4.64372 4.65020 4.65312 4.65378 4.70852 4.73775 4.76579 4.78145 4.82463 4.83872 4.85526 4.87394 4.87577 4.88164 4.89878 4.90517 4.92619 5.02190 5.02290 5.02805 5.03656 5.04533 5.06746 5.12611 5.15099 5.15354 5.17004 5.18949 5.19804 5.20350 5.21505 5.24370 5.24721 5.25638 5.26970 5.27380 5.28030 5.29500 5.30281 5.30718 5.31763 5.32423 5.32898 5.34811 5.35224 5.36064 5.37214 5.37822 5.39260 5.40060 5.41393 5.42156 5.42644 5.43763 5.44647 5.45751 5.46817 5.47676 5.47869 5.53558 5.54607 5.55113 5.57584 5.58256 5.58572 5.59290 5.59707 5.60167 5.60459 5.61097 5.61970 5.63258 5.65146 5.66332 5.68394 5.71077 5.72534 5.73608 5.75382 5.75959 5.78418 5.78977 5.81801 5.84439 5.86911 5.91600 5.93257 5.93778 5.95469 6.94086 6.94821 6.95188 6.96247 6.97109 6.99272 7.00087 7.00723 7.01356 7.01874 7.03342 7.04743 7.06630 7.07786 7.09319 7.10299 7.11997 7.17719 14.35390 14.36069 14.36877 14.37522 14.38000 14.38323 14.38437 14.38605 14.39326 14.39622 14.39949 14.40573 14.41239 14.42030 14.42423 14.43320 14.44261 14.45088 14.45636 14.47292 14.47505 14.48341 14.48762 14.50237 14.50445 14.51072 14.52357 14.66477 14.67185 14.67664 14.67869 14.68056 14.69140 14.69643 14.69964 14.71165 15.05203 15.05956 15.06485 15.07102 15.07453 15.07611 15.08522 15.08778 15.09419 50.00849 50.01662 50.02335 50.02906 50.04971 50.05227 50.07339 50.08748 50.09381 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 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.784978 0.490703 0.301163 0.451221 0.307173 0.289979 -0.733448 0.448409 -0.795877 0.378113 0.298054 0.399978 -0.783892 0.481606 -0.738587 0.286360 -0.795297 0.482079 -0.701082 0.421538 0.315366 -0.863136 0.428857 0.433753 -0.829629 0.381698 0.429876 -0.00000 1.7439 -1.9817 -4.5200 5.2344 -73.1200 -68.8719 -47.7348 17.3999 2.5143 -6.4405 -9.8778 -5.6296 15.5074 17.3999 2.5143 -6.4405 -11.6396 -17.5723 -2.7928 27.5137 22.6540 -40.0352 -3.0115 -10.4077 -18.5806 -22.8946 -1384.9550 -853.8981 -448.6906 188.3089 74.3968 63.6447 -26.3538 -2.2205 -93.7228 -365.0039 -350.2830 -273.0120 4.2445 -4.0107 44.1123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF110 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3508002 RMSD=7.118e-09 Dipole=1.2149199,-0.0908672,1.6603413 Quadrupole=10.9049776,6.1679445,-17.0729221,2.6235079,7.2409851,-3.5247395 PG=C01 [X(H18O9)] 0 1.9466453011 0.3652983184 0.7753981018 0 1.8975287394 -0.018032019 -0.1375545807 0 2.8837269744 0.3849939148 1.0059994692 0 0.8383512409 -0.0441062306 2.1504718022 0 -3.2287922796 -0.1347829981 -0.5955414613 0 1.2035874406 -3.7138475931 -1.724652621 0 -0.7598181659 -2.2328166724 0.3137769597 0 -1.3458288549 -1.4991814247 0.0218304722 0 -0.4571022582 1.319501112 -2.123877089 0 -0.1222215059 1.9255506977 -1.4343635779 0 -0.0424366514 -1.788869335 0.7842057782 0 -1.1647472971 0.821549575 -1.6679790325 0 -2.2747559856 -0.0587988902 -0.4710440581 0 -2.1432885768 0.5521658928 0.2967968119 0 0.2000181399 -0.0785772728 2.8945781184 0 -0.0837569203 -0.9996278963 2.9476416826 0 0.5785126277 -3.0167792862 -1.9582583222 0 0.0713377156 -2.8362163503 -1.1337837052 0 0.5456228992 2.6709279452 0.1380057096 0 1.1702305839 1.9685142382 0.4236275628 0 1.0105942434 3.5094932675 0.2450025247 0 1.6894985561 -0.441766185 -1.8020731289 0 0.9216198052 0.135420865 -2.008230897 0 1.3553398373 -1.3571953353 -1.9018278191 0 -1.6165458956 1.6036144723 1.5805742871 0 -0.9397981783 2.1277142706 1.1071241716 0 -1.0804311752 0.9911767518 2.1277339971