Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization 6Agua-solo CONF10 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.245,-1.1927,-.537;-1.8177,-.3506,-.8006;-3.1518,-.9508,-.3288;-.2495,1.2099,.7167;-.2179,-2.0838,1.665;1.9344,.2782,-1.1743;-.8979,1.1143,-1.0918;-1.2864,1.811,-1.6298;2.5118,.1661,.4519;3.1338,.8907,.5631;-.0388,.8796,-1.5222;1.6964,.4623,.9204;-.981,-1.5319,1.8598;-1.465,-1.4729,1.006;.1678,.9645,1.5595;-.2397,.0969,1.7678;1.4972,.376,-2.0532;1.341,-.5265,-2.3474; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212909/Gau-17210.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212909/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-solo CONF10 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 2 4 5 6 6 7 7 9 9 11 12 13 13 15 17 2 3 14 7 15 13 9 17 8 11 10 12 17 15 14 16 16 18 0.9804 0.9613 1.7514 1.7541 0.9719 0.9616 1.7292 0.9865 0.9621 0.9892 0.9614 0.9859 1.7015 1.7313 0.9832 1.792 0.9808 0.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 2 2 8 6 6 10 5 5 14 4 4 12 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 14 14 8 11 11 10 12 12 14 16 16 12 16 16 11 18 18 104.6667 100.3812 105.6387 119.0656 109.2405 106.2086 106.0126 98.7005 104.6918 104.4301 100.5466 95.9991 97.5994 103.2464 100.8787 98.706 104.5705 103.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 9 7 9 1 13 1 9 7 9 1 13 2 6 11 12 14 16 2 6 11 12 14 16 7 17 17 15 13 15 7 17 17 15 13 15 16 1 5 5 4 2 16 1 5 5 4 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.4626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.2693 172.5618 178.968 173.6298 171.8312 177.5799 175.6274 183.1453 187.3341 180.1263 184.6803 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 14 14 2 2 3 3 2 2 8 8 6 6 10 10 10 10 12 12 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 15 15 15 15 8 11 8 11 5 16 5 16 6 18 6 18 4 16 4 16 11 18 11 18 4 12 4 12 -42.5145 -166.0844 -150.7616 85.6686 -93.3539 8.1108 158.7429 -99.7925 -88.246 18.207 140.0556 -113.4913 -8.457 96.1067 99.7407 -155.6957 -108.5642 146.5799 -1.1628 -106.0188 107.0441 8.0475 1.8195 -97.1771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 292.9123137817 18 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= 204 RedAO= T EigKep= 3.19D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 25 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00156 0.00256 0.00434 0.00503 0.00694 0.00854 0.01197 0.01367 0.01550 0.01698 0.01958 0.02261 0.02961 0.03042 0.04043 0.04913 0.05122 0.05143 0.05793 0.06211 0.06342 0.06384 0.06802 0.06987 0.07272 0.08091 0.08544 0.08908 0.09254 0.09904 0.12677 0.12876 0.13722 0.14967 0.26084 0.47944 0.48889 0.49245 0.50133 0.51146 0.52896 0.54240 0.55061 0.55106 0.55205 0.55892 0.58955 -6.66025989e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.85589 1.82361 3.36902 3.38807 1.84786 1.82370 3.36417 1.86164 1.82324 1.86497 1.82372 1.86513 3.32016 3.34714 1.85990 3.46995 1.85272 1.82376 1.83886 1.80779 1.95629 2.12032 1.96360 1.85948 1.94352 1.73385 1.83862 1.83391 1.92443 1.63288 1.69988 1.81133 1.83853 1.72754 1.83988 1.92456 3.00821 3.04041 2.98264 3.12994 3.00365 2.97263 3.06040 3.01829 3.23835 3.30194 3.13097 3.14062 -0.25024 -2.51207 -2.30350 1.71785 -2.05202 -0.11810 2.27693 -2.07233 -1.37001 0.52852 2.48129 -1.90337 0.01910 1.86314 2.01511 -2.42403 -2.06144 2.25292 -0.15357 -2.12240 2.06417 0.32083 0.20880 -1.53454 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00014 0.00018 -0.00010 -0.00001 0.00057 -0.00003 0.00000 -0.00000 0.00001 0.00004 -0.00004 -0.00026 0.00001 0.00063 -0.00005 -0.00000 -0.00007 0.00014 0.00012 -0.00014 0.00021 -0.00005 0.00010 -0.00002 -0.00004 -0.00001 -0.00005 -0.00034 -0.00037 0.00011 0.00022 -0.00030 -0.00002 0.00021 0.00009 0.00010 0.00028 0.00066 0.00020 0.00011 0.00030 0.00009 0.00027 -0.00027 -0.00019 0.00019 0.00003 -0.00003 -0.00009 -0.00014 0.00053 0.00042 0.00049 0.00038 0.00025 0.00018 0.00023 0.00016 -0.00001 0.00007 0.00001 0.00009 0.00022 0.00008 0.00021 0.00007 -0.00036 -0.00004 -0.00021 0.00010 0.00001 0.00000 -0.00002 -0.00010 0.00005 0.00001 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00004 0.00007 0.00001 -0.00011 0.00001 0.00001 0.00002 0.00006 -0.00013 -0.00013 0.00001 0.00001 -0.00011 0.00024 0.00002 -0.00001 -0.00029 -0.00012 0.00001 -0.00002 0.00009 0.00011 0.00002 -0.00008 -0.00002 -0.00016 -0.00014 -0.00026 0.00003 0.00006 0.00001 -0.00016 0.00003 0.00020 0.00009 -0.00001 -0.00001 0.00009 0.00010 0.00020 0.00033 -0.00002 0.00030 -0.00004 0.00005 0.00009 0.00018 0.00022 0.00004 0.00001 0.00004 0.00001 -0.00024 -0.00016 -0.00017 -0.00008 -0.00010 -0.00014 -0.00000 -0.00004 0.00000 0.00001 -0.00016 0.00008 -0.00005 0.00000 0.00046 -0.00003 0.00000 -0.00000 0.00001 0.00003 -0.00000 -0.00019 0.00002 0.00051 -0.00004 0.00000 -0.00004 0.00020 -0.00001 -0.00027 0.00022 -0.00004 -0.00001 0.00022 -0.00002 -0.00002 -0.00033 -0.00046 -0.00036 0.00009 0.00032 -0.00018 -0.00000 0.00012 0.00007 -0.00006 0.00014 0.00040 0.00023 0.00017 0.00031 -0.00007 0.00030 -0.00007 -0.00009 0.00019 0.00002 0.00006 0.00001 0.00006 0.00086 0.00040 0.00079 0.00033 0.00030 0.00027 0.00041 0.00037 0.00003 0.00009 0.00005 0.00011 -0.00002 -0.00008 0.00004 -0.00002 -0.00046 -0.00018 -0.00022 0.00006 1.85589 1.82362 3.36886 3.38815 1.84781 1.82370 3.36463 1.86161 1.82324 1.86496 1.82372 1.86515 3.32016 3.34694 1.85991 3.47046 1.85268 1.82376 1.83882 1.80799 1.95627 2.12005 1.96382 1.85944 1.94351 1.73407 1.83859 1.83389 1.92410 1.63243 1.69952 1.81143 1.83885 1.72736 1.83988 1.92469 3.00828 3.04035 2.98277 3.13034 3.00388 2.97280 3.06072 3.01822 3.23865 3.30188 3.13088 3.14081 -0.25022 -2.51200 -2.30349 1.71791 -2.05116 -0.11770 2.27772 -2.07200 -1.36971 0.52878 2.48170 -1.90299 0.01913 1.86323 2.01516 -2.42392 -2.06147 2.25284 -0.15354 -2.12242 2.06371 0.32065 0.20858 -1.53448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.001229 0.000483 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.252396e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 6 7 7 9 9 11 12 13 13 15 17 2 3 14 7 15 13 9 17 8 11 10 12 17 15 14 16 16 18 0.9821 0.965 1.7828 1.7929 0.9778 0.9651 1.7802 0.9851 0.9648 0.9869 0.9651 0.987 1.757 1.7712 0.9842 1.8362 0.9804 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 2 2 8 6 6 10 5 5 14 4 4 12 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 14 14 8 11 11 10 12 12 14 16 16 12 16 16 11 18 18 105.3591 103.5785 112.0869 121.4856 112.5059 106.5403 111.3557 99.3424 105.3449 105.0755 110.2618 93.5573 97.3958 103.7817 105.3403 98.9809 105.4175 110.2694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 9 7 9 1 13 1 9 7 9 1 2 6 11 12 14 16 2 6 11 12 14 7 17 17 15 13 15 7 17 17 15 13 16 1 5 5 4 2 16 1 5 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.3576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.2029 170.8925 179.3325 172.0963 170.319 175.3481 172.9354 185.5436 189.1874 179.3916 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 14 14 2 2 3 3 2 2 8 8 6 6 10 10 10 10 12 12 5 5 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 7 7 7 7 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 15 15 15 8 11 8 11 5 16 5 16 6 18 6 18 4 16 4 16 11 18 11 18 4 12 4 -14.3375 -143.9307 -131.981 98.4258 -117.572 -6.7665 130.4586 -118.7359 -78.4957 30.2818 142.1675 -109.055 1.0943 106.7503 115.4573 -138.8867 -118.112 129.0825 -8.7992 -121.6046 118.2679 18.3822 11.9632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0142531006 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.245,-1.1927,-.537;-1.8177,-.3506,-.8006;-3.1518,-.9508,-.3288;-.2495,1.2099,.7167;-.2179,-2.0838,1.665;1.9344,.2782,-1.1743;-.8979,1.1143,-1.0918;-1.2864,1.811,-1.6298;2.5118,.1661,.4519;3.1338,.8907,.563;-.0388,.8796,-1.5222;1.6964,.4623,.9204;-.981,-1.5319,1.8598;-1.465,-1.4729,1.006;.1678,.9645,1.5595;-.2397,.0969,1.7678;1.4972,.3759,-2.0532;1.341,-.5265,-2.3474; 0.000000 0.980441 0.000000 0.961313 1.537098 0.000000 3.365426 2.682615 3.766311 0.000000 3.122747 3.412086 3.723749 3.427598 0.000000 4.476302 3.822765 5.300471 3.035356 4.274704 0.000000 2.728517 1.754055 3.150710 1.923592 4.276676 2.954317 0.000000 3.336971 2.375333 3.577708 2.634887 5.212145 3.595899 0.962149 0.000000 5.044885 4.536515 5.825196 2.963831 3.739621 1.729247 3.861084 4.633048 0.000000 5.872106 5.283686 6.610216 3.401776 4.614730 2.198137 4.363817 5.019295 0.961409 0.000000 3.183171 2.280061 3.803365 2.272949 4.355700 2.091967 0.989166 1.560609 3.303268 3.796521 0.000000 4.516412 3.996478 5.202215 2.094542 3.271397 2.116135 3.347325 4.149657 0.985879 1.541766 3.025136 0.000000 2.730786 3.028733 3.136888 3.059263 0.961617 4.580562 3.964990 4.842054 4.130924 4.947893 4.259238 3.468158 0.000000 1.751448 2.155852 2.213468 2.959461 1.537101 4.401835 3.378742 4.214638 4.336829 5.189568 3.736346 3.707742 0.983230 0.000000 3.856158 3.352814 4.272428 0.971914 3.074361 3.326455 2.861351 3.605939 2.712635 3.129757 3.089776 1.731310 2.764369 2.985480 0.000000 3.316077 3.047457 3.738170 1.530861 2.183261 3.662737 3.105730 3.946812 3.050756 3.669052 3.387815 2.144868 1.791959 2.132168 0.980839 0.000000 4.331735 3.617434 5.132976 3.379197 4.776687 0.986467 2.684469 3.160274 2.710824 3.128530 1.701496 2.981453 5.009254 4.642381 3.894240 4.206529 0.000000 4.071982 3.521559 4.943711 3.864463 4.577632 1.541461 3.046647 3.589216 3.112323 3.700456 2.135948 3.432597 4.909473 4.473795 4.343223 4.452279 0.962029 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2541,1.1569,-.5649;-1.4816,1.3708,-.0004;-3.0185,1.3515,-.0153;.0316,-.3544,1.3889;-1.4741,-1.7634,-1.349;2.1544,.3858,-.6504;-.0331,1.5234,.977;.0517,2.2739,1.573;2.1324,-1.3326,-.4588;2.9191,-1.5531,.0481;.7586,1.5506,.3845;1.3912,-1.4011,.1876;-1.9908,-1.5612,-.5637;-2.1377,-.5901,-.6104;.0525,-1.3203,1.2825;-.6959,-1.4955,.6732;2.0709,1.3682,-.6831;1.6792,1.5494,-1.5428; 1.8012437 1.2758418 0.9511167 -19.12635 -19.12357 -19.12330 -19.12203 -19.12119 -19.11482 -1.02893 -1.01979 -1.01532 -1.00614 -1.00442 -0.99323 -0.54197 -0.53435 -0.53008 -0.52980 -0.52765 -0.52127 -0.43785 -0.41924 -0.40587 -0.40271 -0.39084 -0.37495 -0.32923 -0.32491 -0.32293 -0.32211 -0.32048 -0.31564 0.00925 0.04875 0.05332 0.07060 0.08313 0.10291 0.11502 0.11964 0.12239 0.14751 0.14949 0.15684 0.16252 0.16700 0.17715 0.19031 0.19401 0.20017 0.21024 0.22165 0.23219 0.23821 0.24604 0.25526 0.25795 0.27746 0.27929 0.28370 0.29254 0.30143 0.36071 0.36797 0.37137 0.39376 0.45272 0.47845 0.49996 0.51069 0.52205 0.53517 0.54251 0.55616 0.57914 0.60203 0.62022 0.62863 0.64075 0.66746 0.92291 0.93589 0.94711 0.95948 0.97874 0.98467 0.99253 1.00577 1.00739 1.02755 1.05275 1.07065 1.07670 1.09370 1.09934 1.10326 1.11053 1.12623 1.17892 1.21304 1.26442 1.27581 1.28615 1.29749 1.30959 1.32119 1.35665 1.37805 1.39119 1.39967 1.40943 1.42538 1.43230 1.47056 1.49105 1.54704 1.56751 1.58806 1.60432 1.62005 1.62486 1.68939 1.69349 1.73886 1.76367 1.77165 1.79497 1.84184 2.01332 2.02860 2.03304 2.04096 2.06508 2.22017 2.29547 2.31281 2.32673 2.37574 2.38205 2.45416 2.54488 2.62582 2.62946 2.63514 2.64701 2.71002 2.72185 2.75974 2.76577 2.78547 2.80101 2.83899 3.07140 3.07846 3.08825 3.09176 3.09871 3.11622 3.13117 3.14186 3.14862 3.15727 3.18606 3.20267 3.28733 3.30771 3.32010 3.33139 3.34969 3.38639 3.65900 3.69466 3.70504 3.72689 3.74948 3.75839 3.88845 3.90446 3.91923 3.93304 3.94116 3.95407 4.99751 5.00024 5.00896 5.01636 5.03139 5.05228 5.37369 5.38975 5.41063 5.42246 5.43436 5.49079 5.66033 5.66378 5.66655 5.67278 5.68842 5.72792 49.87697 49.88588 49.90328 49.91894 49.93364 49.97042 1-A. 0.5404 3.9493 0.2251 3.9924 -41.7516 -42.6368 -39.8955 -8.5378 -0.9363 7.3940 -0.3236 -1.2088 1.5325 -8.5378 -0.9363 7.3940 -0.0217 25.4425 -10.3734 3.7856 1.4501 21.4296 3.3653 16.0059 6.3355 -13.7860 -696.7997 -499.2283 -196.4563 -148.8416 -5.9231 -28.7327 43.6552 -6.2136 29.5888 -244.4121 -171.8144 -104.1323 0.6678 0.5409 22.5888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.1254,-1.2868,-.4785;-1.7686,-.4143,-.7541;-3.0848,-1.1999,-.5347;-.2498,1.121,.6448;-.6054,-2.1818,2.1779;1.9885,.3834,-1.3282;-.8992,1.1161,-1.0955;-1.3402,1.8625,-1.519;2.5445,.0911,.3376;3.2504,.7011,.5846;-.0573,.9702,-1.5892;1.7471,.4016,.8294;-1.2009,-1.4246,2.1194;-1.5649,-1.4552,1.2055;.1935,.9309,1.4954;-.2459,.113,1.8102;1.5575,.6146,-2.1833;1.5523,-.2024,-2.6971; 0.000000 0.982093 0.000000 0.965015 1.548487 0.000000 3.252211 2.573050 3.849008 0.000000 3.188709 3.615752 3.803889 3.658553 0.000000 4.520573 3.883548 5.373590 3.073593 5.059728 0.000000 2.767313 1.792890 3.233478 1.857516 4.655901 2.988330 0.000000 3.408376 2.439720 3.659370 2.533899 5.528367 3.647532 0.964817 0.000000 4.936816 4.477715 5.840946 2.993865 4.298176 1.780242 3.868257 4.655667 0.000000 5.829298 5.312869 6.708321 3.525866 5.071127 2.313419 4.496045 5.181463 0.965069 0.000000 3.256509 2.354358 3.871406 2.247393 4.942339 2.144242 0.986899 1.564286 3.354777 3.967201 0.000000 4.422357 3.941226 5.269997 2.130571 3.745152 2.171142 3.349449 4.144937 0.986982 1.552293 3.070660 0.000000 2.760957 3.098389 3.262481 3.091740 0.965062 5.032565 4.108733 4.905315 4.415853 5.166019 4.560363 3.699906 0.000000 1.782807 2.228237 2.324535 2.946287 1.547292 4.735694 3.514173 4.298889 4.475646 5.312457 3.995779 3.815545 0.984216 0.000000 3.767204 3.274088 4.405576 0.977847 3.285263 3.390326 2.817988 3.508060 2.751864 3.197961 3.095054 1.771228 2.807517 2.978215 0.000000 3.275649 3.028542 3.909134 1.540835 2.351682 3.862020 3.142610 3.916817 3.155218 3.751304 3.510913 2.239927 1.836217 2.136502 0.980417 0.000000 4.481632 3.763540 5.249918 3.394297 5.614056 0.985140 2.733207 3.224174 2.757371 3.245728 1.756954 3.026210 5.502732 5.051478 3.936167 4.410444 0.000000 4.429846 3.853424 5.212915 4.020888 5.686764 1.551586 3.211492 3.744104 3.206237 3.803852 2.278845 3.583186 5.680897 5.149470 4.550582 4.863019 0.965092 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9588,1.4497,-.7081;-1.2017,1.5628,-.0929;-2.6527,2.0278,-.3684;-.0589,-.294,1.2736;-2.3735,-1.6732,-1.2014;2.3425,.0622,-.6114;.2509,1.5099,.9568;.4001,2.1703,1.6442;1.8766,-1.6552,-.5605;2.5572,-2.1916,-.1358;1.0889,1.4487,.4393;1.1398,-1.602,.094;-2.5141,-1.2317,-.3548;-2.3806,-.2743,-.5402;-.1876,-1.2616,1.2163;-1.0066,-1.3574,.686;2.4993,1.0306,-.5214;2.4141,1.3883,-1.4137; 1.8358036 1.1781389 0.8862853 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 3.53D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 2.12626444e-01 1.55375757e+00 8.85800074e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000959440 -0.003523483 -0.000126137 0.001712790 0.003062943 -0.000969660 -0.004283525 0.000273313 0.000439499 -0.001848089 0.000930890 -0.003393840 0.002892774 -0.002965002 0.000190718 0.000739268 -0.000211104 0.001093977 0.000156889 -0.000246170 0.002313640 -0.001459080 0.001999991 -0.001242121 0.000639730 -0.002716989 -0.000981695 0.003467532 0.002367863 0.000675773 0.000277573 0.000365072 -0.000347883 -0.001730601 0.000806724 0.001382246 -0.001118591 0.001067966 0.003166039 -0.001066837 0.000109772 -0.001987342 0.000946490 0.001531415 0.002225012 -0.000810620 -0.001401627 0.000819989 0.000459521 0.001802062 -0.001034075 0.000065338 -0.003253636 -0.002224139 0.004283525 0.001799759 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877613023865 -458.877613660831 -0.000000636966 -458.877613657465 0.000000003366 -458.877613670366 -0.000000012901 -458.877613670516 -0.000000000150 -458.877613670519 -0.000000000003 -458.877613671 6 4.572900318824e+02 -1.661394176202e+03 4.571749610692e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT5843.200S Fri Sep 30 02:47:29 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.738685 0.425037 0.315727 0.362734 0.306225 0.430324 -0.792723 0.344223 -0.762095 0.320231 0.444037 0.428918 -0.725339 0.422604 -0.760758 0.400379 -0.729818 0.308979 -0.00000 -19.12945 -19.12445 -19.12444 -19.12249 -19.12163 -19.11352 -1.02647 -1.01694 -1.01294 -1.00590 -1.00344 -0.99232 -0.54383 -0.53565 -0.53102 -0.52926 -0.52611 -0.51956 -0.43646 -0.41703 -0.40426 -0.40072 -0.38797 -0.37141 -0.33054 -0.32511 -0.32315 -0.32242 -0.32110 -0.31544 0.00996 0.04542 0.05327 0.07304 0.08051 0.10356 0.11095 0.12104 0.12240 0.14624 0.14957 0.15392 0.16100 0.16403 0.17366 0.18432 0.19299 0.20120 0.21493 0.22270 0.23035 0.23274 0.24619 0.25082 0.25940 0.27018 0.27532 0.28297 0.28530 0.29215 0.34529 0.35030 0.36028 0.36762 0.44955 0.46495 0.49541 0.50331 0.51785 0.52392 0.54089 0.55494 0.57182 0.60210 0.61070 0.61763 0.62963 0.65737 0.92810 0.94080 0.95181 0.96107 0.97751 0.99055 0.99991 1.00855 1.00990 1.03663 1.04563 1.06808 1.07542 1.08200 1.09378 1.09529 1.10205 1.10837 1.19703 1.24373 1.26084 1.27449 1.28336 1.29612 1.30908 1.31578 1.33789 1.34651 1.36701 1.38855 1.39774 1.40427 1.42298 1.45615 1.45989 1.54539 1.55396 1.58936 1.60191 1.60560 1.63134 1.65788 1.68879 1.73884 1.76843 1.77326 1.79120 1.82745 2.01407 2.02012 2.03255 2.03566 2.05526 2.21421 2.27593 2.29261 2.30094 2.34064 2.36010 2.42412 2.53939 2.57041 2.58299 2.58941 2.59636 2.68891 2.70470 2.72584 2.73618 2.74558 2.78902 2.80947 3.06603 3.07295 3.08483 3.09141 3.09873 3.11404 3.12528 3.13197 3.14906 3.15323 3.17661 3.20419 3.28750 3.30504 3.31132 3.32177 3.34090 3.37337 3.67103 3.68372 3.70456 3.72126 3.73076 3.74224 3.88630 3.90056 3.90390 3.91531 3.93290 3.93555 4.98785 4.99366 5.00024 5.00701 5.02416 5.03344 5.34809 5.37087 5.40005 5.41533 5.42466 5.47830 5.64409 5.64817 5.65149 5.66542 5.68161 5.73444 49.86469 49.87774 49.89135 49.90493 49.91575 49.95183 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.731878 0.413056 0.321382 0.384590 0.310484 0.417418 -0.777190 0.344774 -0.744542 0.321426 0.435338 0.412029 -0.727003 0.412694 -0.789365 0.411445 -0.731419 0.316760 -0.00000 3.35910171e-01 1.53684668e+00 -2.41397914e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8538 3.9063 -0.6136 4.0453 -42.4162 -33.7204 -40.3071 -7.8984 1.5326 7.1917 -3.6016 5.0942 -1.4925 -7.8984 1.5326 7.1917 1.9801 19.8508 -5.5258 2.8141 4.7554 -7.1035 5.5966 15.9993 4.9229 -19.1046 -926.0330 -444.7092 -187.0418 -152.9480 6.6529 -40.1817 36.4855 -1.5579 31.8147 -170.1875 -156.7932 -106.1311 0.0228 15.1290 36.0760 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8776137 6.408E-9 1.06E-5 5.5858311,-0.0331746,-5.5526564,-1.9867093,6.0033812,-2.1768179 C01 [X(H12O6)] -0.5048186 0.0504316 -1.5085162 0.000009647 0.000004720 0.000000638 -0.000006370 0.000012558 -0.000013736 -0.000002057 0.000002206 -0.000004407 0.000002755 -0.000001622 -0.000004224 0.000012423 -0.000000979 -0.000013058 0.000015532 0.000003158 -0.000006538 0.000018866 -0.000003528 0.000006181 -0.000007007 -0.000000114 0.000005044 -0.000024072 0.000003340 -0.000001806 -0.000000035 -0.000003243 0.000002126 -0.000002259 0.000014235 0.000001609 0.000013048 -0.000000657 0.000012943 -0.000032498 -0.000024900 0.000013492 -0.000000531 0.000004671 -0.000017013 0.000004643 -0.000022800 0.000011297 -0.000006917 -0.000002610 -0.000003921 0.000001408 0.000006448 0.000014126 0.000003426 0.000009117 -0.000002755 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.1254,-1.2868,-.4785;-1.7686,-.4143,-.7541;-3.0848,-1.1999,-.5347;-.2498,1.121,.6448;-.6054,-2.1818,2.1779;1.9885,.3834,-1.3282;-.8992,1.1161,-1.0955;-1.3402,1.8625,-1.519;2.5445,.0911,.3376;3.2504,.7011,.5846;-.0573,.9702,-1.5892;1.7471,.4016,.8294;-1.2009,-1.4246,2.1194;-1.5649,-1.4552,1.2055;.1935,.9309,1.4954;-.2459,.113,1.8102;1.5575,.6146,-2.1833;1.5523,-.2024,-2.6971; Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization 6Agua-solo CONF10 water EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.1254,-1.2868,-.4785;-1.7686,-.4143,-.7541;-3.0848,-1.1999,-.5347;-.2498,1.121,.6448;-.6054,-2.1818,2.1779;1.9885,.3834,-1.3282;-.8992,1.1161,-1.0955;-1.3402,1.8625,-1.519;2.5445,.0911,.3376;3.2504,.7011,.5846;-.0573,.9702,-1.5892;1.7471,.4016,.8294;-1.2009,-1.4246,2.1194;-1.5649,-1.4552,1.2055;.1935,.9309,1.4954;-.2459,.113,1.8102;1.5575,.6146,-2.1833;1.5523,-.2024,-2.6971; Optimization 6Agua-solo CONF10 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF10/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 6 7 7 9 9 11 12 13 13 15 17 2 3 14 7 15 13 9 17 8 11 10 12 17 15 14 16 16 18 0.9821 0.965 1.7828 1.7929 0.9778 0.9651 1.7802 0.9851 0.9648 0.9869 0.9651 0.987 1.757 1.7712 0.9842 1.8362 0.9804 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 2 2 8 6 6 10 5 5 14 4 4 12 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 14 14 8 11 11 10 12 12 14 16 16 12 16 16 11 18 18 105.3591 103.5785 112.0869 121.4856 112.5059 106.5403 111.3557 99.3424 105.3449 105.0755 110.2618 93.5573 97.3958 103.7817 105.3403 98.9809 105.4175 110.2694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 9 7 9 1 13 1 9 7 9 1 13 2 6 11 12 14 16 2 6 11 12 14 16 7 17 17 15 13 15 7 17 17 15 13 15 16 1 5 5 4 2 16 1 5 5 4 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.3576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.2029 170.8925 179.3325 172.0963 170.319 175.3481 172.9354 185.5436 189.1874 179.3916 179.9443 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 14 14 2 2 3 3 2 2 8 8 6 6 10 10 10 10 12 12 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 15 15 15 15 8 11 8 11 5 16 5 16 6 18 6 18 4 16 4 16 11 18 11 18 4 12 4 12 -14.3375 -143.9307 -131.981 98.4258 -117.572 -6.7665 130.4586 -118.7359 -78.4957 30.2818 142.1675 -109.055 1.0943 106.7503 115.4573 -138.8867 -118.112 129.0825 -8.7992 -121.6046 118.2679 18.3822 11.9632 -87.9226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00072 0.00109 0.00206 0.00246 0.00325 0.00381 0.00549 0.00667 0.00709 0.00816 0.00922 0.01039 0.01150 0.01183 0.01256 0.01295 0.01487 0.01497 0.01637 0.01772 0.01800 0.01960 0.01994 0.02053 0.02138 0.02319 0.03157 0.04745 0.05971 0.06293 0.06412 0.07180 0.08038 0.08741 0.19144 0.42812 0.44503 0.44804 0.45406 0.45872 0.46941 0.47699 0.52671 0.52683 0.52722 0.52735 0.52853 Angle between quadratic step and forces= 52.92 degrees. 1 2 3 0.00269746 0.00000365 0.00000000 0.00000241 0.00000114 0.00000114 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.85589 1.82361 3.36902 3.38807 1.84786 1.82370 3.36417 1.86164 1.82324 1.86497 1.82372 1.86513 3.32016 3.34714 1.85990 3.46995 1.85272 1.82376 1.83886 1.80779 1.95629 2.12032 1.96360 1.85948 1.94352 1.73385 1.83862 1.83391 1.92443 1.63288 1.69988 1.81133 1.83853 1.72754 1.83988 1.92456 3.00821 3.04041 2.98264 3.12994 3.00365 2.97263 3.06040 3.01829 3.23835 3.30194 3.13097 3.14062 -0.25024 -2.51207 -2.30350 1.71785 -2.05202 -0.11810 2.27693 -2.07233 -1.37001 0.52852 2.48129 -1.90337 0.01910 1.86314 2.01511 -2.42403 -2.06144 2.25292 -0.15357 -2.12240 2.06417 0.32083 0.20880 -1.53454 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00059 -0.00055 0.00002 0.00002 -0.00037 0.00001 -0.00000 -0.00003 -0.00000 -0.00003 0.00021 0.00003 0.00006 0.00133 -0.00005 0.00000 0.00005 0.00113 -0.00040 -0.00229 0.00261 0.00010 -0.00013 0.00149 0.00004 -0.00010 -0.00357 -0.00193 -0.00073 0.00013 0.00227 -0.00038 0.00005 0.00057 -0.00010 -0.00051 -0.00042 0.00057 0.00081 0.00028 0.00052 -0.00031 0.00049 0.00093 0.00000 0.00032 0.00234 0.00131 0.00232 0.00129 0.00408 -0.00020 0.00344 -0.00084 0.00222 0.00221 0.00247 0.00245 0.00159 0.00182 0.00191 0.00214 -0.00204 -0.00245 -0.00140 -0.00181 -0.00076 -0.00046 0.00055 0.00085 0.00004 0.00000 -0.00059 -0.00055 0.00002 0.00002 -0.00037 0.00001 -0.00000 -0.00003 -0.00000 -0.00003 0.00021 0.00003 0.00006 0.00133 -0.00005 0.00000 0.00005 0.00113 -0.00040 -0.00229 0.00261 0.00010 -0.00013 0.00149 0.00004 -0.00011 -0.00357 -0.00194 -0.00073 0.00013 0.00227 -0.00038 0.00005 0.00057 -0.00010 -0.00051 -0.00042 0.00057 0.00081 0.00028 0.00052 -0.00032 0.00049 0.00093 0.00001 0.00032 0.00234 0.00131 0.00232 0.00129 0.00408 -0.00020 0.00344 -0.00084 0.00222 0.00221 0.00247 0.00245 0.00159 0.00182 0.00191 0.00214 -0.00204 -0.00245 -0.00140 -0.00181 -0.00076 -0.00045 0.00055 0.00085 1.85593 1.82362 3.36843 3.38752 1.84788 1.82372 3.36380 1.86166 1.82324 1.86494 1.82371 1.86509 3.32037 3.34717 1.85995 3.47127 1.85267 1.82376 1.83892 1.80891 1.95589 2.11804 1.96621 1.85958 1.94339 1.73534 1.83866 1.83380 1.92086 1.63095 1.69915 1.81147 1.84080 1.72716 1.83993 1.92514 3.00811 3.03991 2.98222 3.13052 3.00446 2.97291 3.06092 3.01798 3.23883 3.30287 3.13098 3.14094 -0.24790 -2.51075 -2.30118 1.71915 -2.04794 -0.11830 2.28038 -2.07317 -1.36778 0.53072 2.48376 -1.90092 0.02069 1.86496 2.01702 -2.42189 -2.06348 2.25047 -0.15497 -2.12421 2.06341 0.32038 0.20934 -1.53369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.008687 0.002698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.142106e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 288.0572534888 18 18 18 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) -0.0136338411 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982093 0.000000 0.965015 1.548487 0.000000 3.252211 2.573050 3.849008 0.000000 3.188709 3.615752 3.803889 3.658553 0.000000 4.520573 3.883548 5.373590 3.073593 5.059728 0.000000 2.767313 1.792890 3.233478 1.857516 4.655901 2.988330 0.000000 3.408376 2.439720 3.659370 2.533899 5.528367 3.647532 0.964817 0.000000 4.936816 4.477715 5.840946 2.993865 4.298176 1.780242 3.868257 4.655667 0.000000 5.829298 5.312869 6.708321 3.525866 5.071127 2.313419 4.496045 5.181463 0.965069 0.000000 3.256509 2.354358 3.871406 2.247393 4.942339 2.144242 0.986899 1.564286 3.354777 3.967201 0.000000 4.422357 3.941226 5.269997 2.130571 3.745152 2.171142 3.349449 4.144937 0.986982 1.552293 3.070660 0.000000 2.760957 3.098389 3.262481 3.091740 0.965062 5.032565 4.108733 4.905315 4.415853 5.166019 4.560363 3.699906 0.000000 1.782807 2.228237 2.324535 2.946287 1.547292 4.735694 3.514173 4.298889 4.475646 5.312457 3.995779 3.815545 0.984216 0.000000 3.767204 3.274088 4.405576 0.977847 3.285263 3.390326 2.817988 3.508060 2.751864 3.197961 3.095054 1.771228 2.807517 2.978215 0.000000 3.275649 3.028542 3.909134 1.540835 2.351682 3.862020 3.142610 3.916817 3.155218 3.751304 3.510913 2.239927 1.836217 2.136502 0.980417 0.000000 4.481632 3.763540 5.249918 3.394297 5.614056 0.985140 2.733207 3.224174 2.757371 3.245728 1.756954 3.026210 5.502732 5.051478 3.936167 4.410444 0.000000 4.429846 3.853424 5.212915 4.020888 5.686764 1.551586 3.211492 3.744104 3.206237 3.803852 2.278845 3.583186 5.680897 5.149470 4.550582 4.863019 0.965092 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9588,1.4497,-.7081;-1.2017,1.5628,-.0929;-2.6527,2.0278,-.3684;-.0589,-.294,1.2736;-2.3735,-1.6732,-1.2014;2.3425,.0622,-.6114;.2509,1.5099,.9568;.4001,2.1703,1.6442;1.8766,-1.6552,-.5605;2.5572,-2.1916,-.1358;1.0889,1.4487,.4393;1.1398,-1.602,.094;-2.5141,-1.2317,-.3548;-2.3806,-.2743,-.5402;-.1876,-1.2616,1.2163;-1.0066,-1.3574,.686;2.4993,1.0306,-.5214;2.4141,1.3883,-1.4137; 1.8358036 1.1781389 0.8862853 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= 204 RedAO= T EigKep= 3.53D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877613670522 -458.877613671 1 4.572900346665e+02 -1.661394196094e+03 4.571749781770e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929611. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.52D+01 1.34D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.18D+00 2.00D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.03D-02 1.04D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.32D-05 5.90D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.57D-08 2.14D-05. 26 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 6.48D-11 9.55D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 4.72D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 299 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.432 0.271 65.917 -0.371 0.881 60.952 60.121 -0.111 61.287 -0.146 1.350 57.321 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1363.800S Fri Sep 30 02:50:34 2022 -19.12945 -19.12445 -19.12444 -19.12249 -19.12163 -19.11352 -1.02647 -1.01694 -1.01294 -1.00590 -1.00344 -0.99232 -0.54383 -0.53565 -0.53102 -0.52926 -0.52611 -0.51956 -0.43646 -0.41703 -0.40426 -0.40072 -0.38797 -0.37141 -0.33054 -0.32511 -0.32315 -0.32242 -0.32110 -0.31544 0.00996 0.04542 0.05327 0.07304 0.08051 0.10356 0.11095 0.12104 0.12240 0.14624 0.14957 0.15392 0.16100 0.16403 0.17366 0.18432 0.19299 0.20120 0.21493 0.22270 0.23035 0.23274 0.24619 0.25082 0.25940 0.27018 0.27532 0.28297 0.28530 0.29215 0.34529 0.35030 0.36028 0.36762 0.44955 0.46495 0.49541 0.50331 0.51785 0.52392 0.54089 0.55494 0.57182 0.60210 0.61070 0.61763 0.62963 0.65737 0.92810 0.94080 0.95181 0.96107 0.97751 0.99055 0.99991 1.00855 1.00990 1.03663 1.04563 1.06808 1.07542 1.08200 1.09378 1.09529 1.10205 1.10837 1.19703 1.24373 1.26084 1.27449 1.28336 1.29612 1.30908 1.31578 1.33789 1.34651 1.36701 1.38855 1.39774 1.40427 1.42298 1.45615 1.45989 1.54539 1.55396 1.58936 1.60191 1.60560 1.63134 1.65788 1.68879 1.73884 1.76843 1.77326 1.79120 1.82745 2.01407 2.02012 2.03255 2.03566 2.05526 2.21421 2.27593 2.29261 2.30094 2.34064 2.36010 2.42412 2.53939 2.57041 2.58299 2.58941 2.59636 2.68891 2.70470 2.72584 2.73618 2.74558 2.78902 2.80947 3.06603 3.07295 3.08483 3.09141 3.09873 3.11404 3.12528 3.13197 3.14906 3.15323 3.17661 3.20419 3.28750 3.30504 3.31132 3.32177 3.34090 3.37337 3.67103 3.68372 3.70456 3.72126 3.73076 3.74224 3.88630 3.90056 3.90390 3.91531 3.93290 3.93555 4.98785 4.99366 5.00024 5.00701 5.02416 5.03344 5.34809 5.37087 5.40005 5.41533 5.42466 5.47830 5.64409 5.64817 5.65149 5.66542 5.68161 5.73444 49.86469 49.87774 49.89135 49.90493 49.91575 49.95183 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.731878 0.413056 0.321382 0.384590 0.310484 0.417418 -0.777190 0.344774 -0.744542 0.321426 0.435338 0.412029 -0.727003 0.412694 -0.789365 0.411445 -0.731419 0.316760 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.002560 0.002922 -0.011087 -0.003825 0.006670 0.002759 -0.00000 3.35910113e-01 1.53684671e+00 -2.41398038e-01 6.54315504e+01 2.71314379e-01 6.59173138e+01 -3.71066675e-01 8.80706635e-01 6.09518230e+01 -13.6199 -0.0009 0.0004 0.0007 4.1472 17.4855 31.8213 34.6876 53.3331 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5477 33.8736 53.0052 69.6265 90.4680 173.5755 186.5094 194.0197 213.1064 213.7969 224.4241 230.0255 237.5423 245.9527 255.4185 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EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.1254,-1.2868,-.4785;-1.7686,-.4143,-.7541;-3.0848,-1.1999,-.5347;-.2498,1.121,.6448;-.6054,-2.1818,2.1779;1.9885,.3834,-1.3282;-.8992,1.1161,-1.0955;-1.3402,1.8625,-1.519;2.5445,.0911,.3376;3.2504,.7011,.5846;-.0573,.9702,-1.5892;1.7471,.4016,.8294;-1.2009,-1.4246,2.1194;-1.5649,-1.4552,1.2055;.1935,.9309,1.4954;-.2459,.113,1.8102;1.5575,.6146,-2.1833;1.5523,-.2024,-2.6971; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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=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 6Agua-solo CONF10 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 288.0572534888 18 18 18 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) -0.0136338411 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982093 0.000000 0.965015 1.548487 0.000000 3.252211 2.573050 3.849008 0.000000 3.188709 3.615752 3.803889 3.658553 0.000000 4.520573 3.883548 5.373590 3.073593 5.059728 0.000000 2.767313 1.792890 3.233478 1.857516 4.655901 2.988330 0.000000 3.408376 2.439720 3.659370 2.533899 5.528367 3.647532 0.964817 0.000000 4.936816 4.477715 5.840946 2.993865 4.298176 1.780242 3.868257 4.655667 0.000000 5.829298 5.312869 6.708321 3.525866 5.071127 2.313419 4.496045 5.181463 0.965069 0.000000 3.256509 2.354358 3.871406 2.247393 4.942339 2.144242 0.986899 1.564286 3.354777 3.967201 0.000000 4.422357 3.941226 5.269997 2.130571 3.745152 2.171142 3.349449 4.144937 0.986982 1.552293 3.070660 0.000000 2.760957 3.098389 3.262481 3.091740 0.965062 5.032565 4.108733 4.905315 4.415853 5.166019 4.560363 3.699906 0.000000 1.782807 2.228237 2.324535 2.946287 1.547292 4.735694 3.514173 4.298889 4.475646 5.312457 3.995779 3.815545 0.984216 0.000000 3.767204 3.274088 4.405576 0.977847 3.285263 3.390326 2.817988 3.508060 2.751864 3.197961 3.095054 1.771228 2.807517 2.978215 0.000000 3.275649 3.028542 3.909134 1.540835 2.351682 3.862020 3.142610 3.916817 3.155218 3.751304 3.510913 2.239927 1.836217 2.136502 0.980417 0.000000 4.481632 3.763540 5.249918 3.394297 5.614056 0.985140 2.733207 3.224174 2.757371 3.245728 1.756954 3.026210 5.502732 5.051478 3.936167 4.410444 0.000000 4.429846 3.853424 5.212915 4.020888 5.686764 1.551586 3.211492 3.744104 3.206237 3.803852 2.278845 3.583186 5.680897 5.149470 4.550582 4.863019 0.965092 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9588,1.4497,-.7081;-1.2017,1.5628,-.0929;-2.6527,2.0278,-.3684;-.0589,-.294,1.2736;-2.3735,-1.6732,-1.2014;2.3425,.0622,-.6114;.2509,1.5099,.9568;.4001,2.1703,1.6442;1.8766,-1.6552,-.5605;2.5572,-2.1916,-.1358;1.0889,1.4487,.4393;1.1398,-1.602,.094;-2.5141,-1.2317,-.3548;-2.3806,-.2743,-.5402;-.1876,-1.2616,1.2163;-1.0066,-1.3574,.686;2.4993,1.0306,-.5214;2.4141,1.3883,-1.4137; 1.8358036 1.1781389 0.8862853 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= 204 RedAO= T EigKep= 3.53D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877613670513 -458.877613671 1 4.572900304843e+02 -1.661394194708e+03 4.571749809730e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT46.200S Fri Sep 30 02:50:41 2022 -19.12945 -19.12445 -19.12444 -19.12249 -19.12163 -19.11352 -1.02647 -1.01694 -1.01294 -1.00590 -1.00344 -0.99232 -0.54383 -0.53565 -0.53102 -0.52926 -0.52611 -0.51956 -0.43646 -0.41703 -0.40426 -0.40072 -0.38797 -0.37141 -0.33054 -0.32511 -0.32315 -0.32242 -0.32110 -0.31544 0.00996 0.04542 0.05327 0.07304 0.08051 0.10356 0.11095 0.12104 0.12240 0.14624 0.14957 0.15392 0.16100 0.16403 0.17366 0.18432 0.19299 0.20120 0.21493 0.22270 0.23035 0.23274 0.24619 0.25082 0.25940 0.27018 0.27532 0.28297 0.28530 0.29215 0.34529 0.35030 0.36028 0.36762 0.44955 0.46495 0.49541 0.50331 0.51785 0.52392 0.54089 0.55494 0.57182 0.60210 0.61070 0.61763 0.62963 0.65737 0.92810 0.94080 0.95181 0.96107 0.97751 0.99055 0.99991 1.00855 1.00990 1.03663 1.04563 1.06808 1.07542 1.08200 1.09378 1.09529 1.10205 1.10837 1.19703 1.24373 1.26084 1.27449 1.28336 1.29612 1.30908 1.31578 1.33789 1.34651 1.36701 1.38855 1.39774 1.40427 1.42298 1.45615 1.45989 1.54539 1.55396 1.58936 1.60191 1.60560 1.63134 1.65788 1.68879 1.73884 1.76843 1.77326 1.79120 1.82745 2.01407 2.02012 2.03255 2.03566 2.05526 2.21421 2.27593 2.29261 2.30094 2.34064 2.36010 2.42412 2.53939 2.57041 2.58299 2.58941 2.59636 2.68891 2.70470 2.72584 2.73618 2.74558 2.78902 2.80947 3.06603 3.07295 3.08483 3.09141 3.09873 3.11404 3.12528 3.13197 3.14906 3.15323 3.17661 3.20419 3.28750 3.30504 3.31132 3.32177 3.34090 3.37337 3.67103 3.68372 3.70456 3.72126 3.73076 3.74224 3.88630 3.90056 3.90390 3.91531 3.93290 3.93555 4.98785 4.99366 5.00024 5.00701 5.02416 5.03344 5.34809 5.37087 5.40005 5.41533 5.42466 5.47830 5.64409 5.64817 5.65149 5.66542 5.68161 5.73444 49.86469 49.87774 49.89135 49.90493 49.91575 49.95183 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.731878 0.413056 0.321382 0.384590 0.310484 0.417418 -0.777190 0.344774 -0.744542 0.321426 0.435338 0.412029 -0.727003 0.412694 -0.789365 0.411445 -0.731418 0.316760 0.00000 0.8538 3.9063 -0.6136 4.0453 -42.4162 -33.7204 -40.3071 -7.8984 1.5326 7.1917 -3.6016 5.0942 -1.4925 -7.8984 1.5326 7.1917 1.9801 19.8508 -5.5258 2.8141 4.7554 -7.1035 5.5966 15.9993 4.9229 -19.1046 -926.0331 -444.7092 -187.0418 -152.9480 6.6529 -40.1817 36.4855 -1.5579 31.8147 -170.1875 -156.7932 -106.1311 0.0228 15.1290 36.0760 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8776137 RMSD=1.235e-09 Dipole=-0.5048187,0.0504317,-1.5085162 Quadrupole=5.5858305,-0.0331746,-5.5526558,-1.986709,6.0033808,-2.176818 PG=C01 [X(H12O6)] 0 -2.1253605723 -1.2868108235 -0.4785300586 0 -1.7686085907 -0.4142852272 -0.7540923347 0 -3.0848170394 -1.1999421495 -0.5346628943 0 -0.2498500047 1.1209761178 0.6448116371 0 -0.605366642 -2.1818017574 2.1778724681 0 1.9885291568 0.3834044723 -1.3281612941 0 -0.899227491 1.1161001471 -1.0954900498 0 -1.3401970003 1.8624787123 -1.5189722748 0 2.5444763859 0.0911266009 0.3375994319 0 3.250403435 0.7010557128 0.5846060097 0 -0.0572633913 0.9702146876 -1.5892337552 0 1.7470779884 0.4015852426 0.8294368678 0 -1.20085341 -1.4246226076 2.1193874468 0 -1.5648924709 -1.4552454044 1.2054845283 0 0.1935119065 0.930908752 1.4953936427 0 -0.2459372664 0.1129801701 1.8101872116 0 1.5575044178 0.6145700314 -2.1833107578 0 1.5523312431 -0.2023662755 -2.6971110454 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.1254,-1.2868,-.4785;-1.7686,-.4143,-.7541;-3.0848,-1.1999,-.5347;-.2498,1.121,.6448;-.6054,-2.1818,2.1779;1.9885,.3834,-1.3282;-.8992,1.1161,-1.0955;-1.3402,1.8625,-1.519;2.5445,.0911,.3376;3.2504,.7011,.5846;-.0573,.9702,-1.5892;1.7471,.4016,.8294;-1.2009,-1.4246,2.1194;-1.5649,-1.4552,1.2055;.1935,.9309,1.4954;-.2459,.113,1.8102;1.5575,.6146,-2.1833;1.5523,-.2024,-2.6971; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-solo CONF10 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 288.0572534888 18 18 18 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) -0.0136338411 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982093 0.000000 0.965015 1.548487 0.000000 3.252211 2.573050 3.849008 0.000000 3.188709 3.615752 3.803889 3.658553 0.000000 4.520573 3.883548 5.373590 3.073593 5.059728 0.000000 2.767313 1.792890 3.233478 1.857516 4.655901 2.988330 0.000000 3.408376 2.439720 3.659370 2.533899 5.528367 3.647532 0.964817 0.000000 4.936816 4.477715 5.840946 2.993865 4.298176 1.780242 3.868257 4.655667 0.000000 5.829298 5.312869 6.708321 3.525866 5.071127 2.313419 4.496045 5.181463 0.965069 0.000000 3.256509 2.354358 3.871406 2.247393 4.942339 2.144242 0.986899 1.564286 3.354777 3.967201 0.000000 4.422357 3.941226 5.269997 2.130571 3.745152 2.171142 3.349449 4.144937 0.986982 1.552293 3.070660 0.000000 2.760957 3.098389 3.262481 3.091740 0.965062 5.032565 4.108733 4.905315 4.415853 5.166019 4.560363 3.699906 0.000000 1.782807 2.228237 2.324535 2.946287 1.547292 4.735694 3.514173 4.298889 4.475646 5.312457 3.995779 3.815545 0.984216 0.000000 3.767204 3.274088 4.405576 0.977847 3.285263 3.390326 2.817988 3.508060 2.751864 3.197961 3.095054 1.771228 2.807517 2.978215 0.000000 3.275649 3.028542 3.909134 1.540835 2.351682 3.862020 3.142610 3.916817 3.155218 3.751304 3.510913 2.239927 1.836217 2.136502 0.980417 0.000000 4.481632 3.763540 5.249918 3.394297 5.614056 0.985140 2.733207 3.224174 2.757371 3.245728 1.756954 3.026210 5.502732 5.051478 3.936167 4.410444 0.000000 4.429846 3.853424 5.212915 4.020888 5.686764 1.551586 3.211492 3.744104 3.206237 3.803852 2.278845 3.583186 5.680897 5.149470 4.550582 4.863019 0.965092 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9588,1.4497,-.7081;-1.2017,1.5628,-.0929;-2.6527,2.0278,-.3684;-.0589,-.294,1.2736;-2.3735,-1.6732,-1.2014;2.3425,.0622,-.6114;.2509,1.5099,.9568;.4001,2.1703,1.6442;1.8766,-1.6552,-.5605;2.5572,-2.1916,-.1358;1.0889,1.4487,.4393;1.1398,-1.602,.094;-2.5141,-1.2317,-.3548;-2.3806,-.2743,-.5402;-.1876,-1.2616,1.2163;-1.0066,-1.3574,.686;2.4993,1.0306,-.5214;2.4141,1.3883,-1.4137; 1.8358036 1.1781389 0.8862853 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= 204 RedAO= T EigKep= 3.53D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877613670513 -458.877613671 1 4.572900304843e+02 -1.661394194708e+03 4.571749809730e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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 7.9277 156.39 0.0407 0.000 30 31 0.69205 -458.586276005 2 Singlet-A 8.0310 154.38 0.0098 0.000 28 31 0.53829 29 31 -0.40079 3 Singlet-A 8.0894 153.27 0.0573 0.000 27 31 0.11778 28 31 0.40028 29 31 0.52814 29 32 -0.11214 4 Singlet-A 8.1186 152.72 0.0634 0.000 26 31 -0.25971 27 31 0.60824 27 32 0.14164 27 33 -0.12125 29 31 -0.10716 5 Singlet-A 8.1523 152.08 0.1721 0.000 26 31 0.61484 26 32 0.14318 27 31 0.26363 28 32 -0.10838 6 Singlet-A 8.2716 149.89 0.1419 0.000 25 31 0.67727 25 33 0.11489 7 Singlet-A 8.9885 137.94 0.0156 0.000 29 31 0.16347 29 32 0.21440 29 33 0.16719 30 32 0.57739 30 33 0.15859 8 Singlet-A 9.0761 136.61 0.0279 0.000 24 31 -0.11528 27 31 0.15283 27 32 -0.25652 27 33 0.24843 27 35 -0.10252 29 32 0.41908 29 35 0.10258 30 32 -0.25470 30 33 0.20271 9 Singlet-A 9.1182 135.97 0.0349 0.000 27 31 0.12920 27 32 -0.34161 27 33 0.15192 27 35 -0.13494 28 32 0.40561 28 33 -0.11248 29 32 -0.18138 29 33 -0.14514 30 32 0.18463 10 Singlet-A 9.1392 135.66 0.0032 0.000 27 32 0.34855 27 33 -0.10400 28 31 0.12269 28 32 0.45993 28 35 -0.12743 29 32 0.13428 29 33 0.13032 30 32 -0.18108 11 Singlet-A 9.1837 135.00 0.0191 0.000 29 32 -0.23004 29 33 -0.19781 30 33 0.60797 12 Singlet-A 9.1999 134.77 0.0175 0.000 24 31 -0.16537 26 31 -0.17275 26 32 0.57733 26 34 -0.17425 30 33 -0.14096 13 Singlet-A 9.3111 133.16 0.0175 0.000 24 31 -0.18298 25 32 -0.27500 25 33 -0.12431 25 35 0.10395 28 32 0.17041 28 33 0.50242 29 33 -0.13558 14 Singlet-A 9.3634 132.41 0.0043 0.000 24 31 0.23916 25 33 -0.11236 26 32 0.14019 27 32 -0.19831 28 33 0.16391 29 32 -0.20292 29 33 0.48825 15 Singlet-A 9.3970 131.94 0.0232 0.000 24 31 0.34383 25 32 0.19801 25 33 -0.24379 26 32 0.11278 27 33 -0.24949 28 33 0.12458 29 32 0.26654 29 33 -0.24157 16 Singlet-A 9.4400 131.34 0.0206 0.000 25 32 0.56088 26 33 -0.10790 27 33 0.16335 28 33 0.30140 17 Singlet-A 9.4500 131.20 0.0111 0.000 24 31 0.23227 25 33 -0.25065 26 33 0.19175 27 32 0.27301 27 33 0.45056 18 Singlet-A 9.4840 130.73 0.0170 0.000 25 33 0.25070 26 33 0.60080 28 32 0.10812 28 35 0.12098 19 Singlet-A 9.5168 130.28 0.0207 0.000 24 31 0.38002 25 32 -0.11387 25 33 0.39858 25 34 0.13220 26 32 0.13946 26 33 -0.15888 27 32 0.10228 27 33 0.12333 28 33 0.15697 30 34 -0.12616 20 Singlet-A 9.7316 127.40 0.0188 0.000 24 31 0.11191 30 34 0.64934 30 36 0.11707 PT1387.300S Fri Sep 30 02:53:58 2022 -19.12945 -19.12445 -19.12444 -19.12249 -19.12163 -19.11352 -1.02647 -1.01694 -1.01294 -1.00590 -1.00344 -0.99232 -0.54383 -0.53565 -0.53102 -0.52926 -0.52611 -0.51956 -0.43646 -0.41703 -0.40426 -0.40072 -0.38797 -0.37141 -0.33054 -0.32511 -0.32315 -0.32242 -0.32110 -0.31544 0.00996 0.04542 0.05327 0.07304 0.08051 0.10356 0.11095 0.12104 0.12240 0.14624 0.14957 0.15392 0.16100 0.16403 0.17366 0.18432 0.19299 0.20120 0.21493 0.22270 0.23035 0.23274 0.24619 0.25082 0.25940 0.27018 0.27532 0.28297 0.28530 0.29215 0.34529 0.35030 0.36028 0.36762 0.44955 0.46495 0.49541 0.50331 0.51785 0.52392 0.54089 0.55494 0.57182 0.60210 0.61070 0.61763 0.62963 0.65737 0.92810 0.94080 0.95181 0.96107 0.97751 0.99055 0.99991 1.00855 1.00990 1.03663 1.04563 1.06808 1.07542 1.08200 1.09378 1.09529 1.10205 1.10837 1.19703 1.24373 1.26084 1.27449 1.28336 1.29612 1.30908 1.31578 1.33789 1.34651 1.36701 1.38855 1.39774 1.40427 1.42298 1.45615 1.45989 1.54539 1.55396 1.58936 1.60191 1.60560 1.63134 1.65788 1.68879 1.73884 1.76843 1.77326 1.79120 1.82745 2.01407 2.02012 2.03255 2.03566 2.05526 2.21421 2.27593 2.29261 2.30094 2.34064 2.36010 2.42412 2.53939 2.57041 2.58299 2.58941 2.59636 2.68891 2.70470 2.72584 2.73618 2.74558 2.78902 2.80947 3.06603 3.07295 3.08483 3.09141 3.09873 3.11404 3.12528 3.13197 3.14906 3.15323 3.17661 3.20419 3.28750 3.30504 3.31132 3.32177 3.34090 3.37337 3.67103 3.68372 3.70456 3.72126 3.73076 3.74224 3.88630 3.90056 3.90390 3.91531 3.93290 3.93555 4.98785 4.99366 5.00024 5.00701 5.02416 5.03344 5.34809 5.37087 5.40005 5.41533 5.42466 5.47830 5.64409 5.64817 5.65149 5.66542 5.68161 5.73444 49.86469 49.87774 49.89135 49.90493 49.91575 49.95183 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.731878 0.413056 0.321382 0.384590 0.310484 0.417418 -0.777190 0.344774 -0.744542 0.321426 0.435338 0.412029 -0.727003 0.412694 -0.789365 0.411445 -0.731418 0.316760 -0.00000 0.8538 3.9063 -0.6136 4.0453 -42.4162 -33.7204 -40.3071 -7.8984 1.5326 7.1917 -3.6016 5.0942 -1.4925 -7.8984 1.5326 7.1917 1.9801 19.8508 -5.5258 2.8141 4.7554 -7.1035 5.5966 15.9993 4.9229 -19.1046 -926.0331 -444.7092 -187.0418 -152.9480 6.6529 -40.1817 36.4855 -1.5579 31.8147 -170.1875 -156.7932 -106.1311 0.0228 15.1290 36.0760 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8776137 RMSD=1.236e-09 PG=C01[X(H12O6)] 0 -2.1253605723 -1.2868108235 -0.4785300586 0 -1.7686085907 -0.4142852272 -0.7540923347 0 -3.0848170394 -1.1999421495 -0.5346628943 0 -0.2498500047 1.1209761178 0.6448116371 0 -0.605366642 -2.1818017574 2.1778724681 0 1.9885291568 0.3834044723 -1.3281612941 0 -0.899227491 1.1161001471 -1.0954900498 0 -1.3401970003 1.8624787123 -1.5189722748 0 2.5444763859 0.0911266009 0.3375994319 0 3.250403435 0.7010557128 0.5846060097 0 -0.0572633913 0.9702146876 -1.5892337552 0 1.7470779884 0.4015852426 0.8294368678 0 -1.20085341 -1.4246226076 2.1193874468 0 -1.5648924709 -1.4552454044 1.2054845283 0 0.1935119065 0.930908752 1.4953936427 0 -0.2459372664 0.1129801701 1.8101872116 0 1.5575044178 0.6145700314 -2.1833107578 0 1.5523312431 -0.2023662755 -2.6971110454 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.1254,-1.2868,-.4785;-1.7686,-.4143,-.7541;-3.0848,-1.1999,-.5347;-.2498,1.121,.6448;-.6054,-2.1818,2.1779;1.9885,.3834,-1.3282;-.8992,1.1161,-1.0955;-1.3402,1.8625,-1.519;2.5445,.0911,.3376;3.2504,.7011,.5846;-.0573,.9702,-1.5892;1.7471,.4016,.8294;-1.2009,-1.4246,2.1194;-1.5649,-1.4552,1.2055;.1935,.9309,1.4954;-.2459,.113,1.8102;1.5575,.6146,-2.1833;1.5523,-.2024,-2.6971; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-solo CONF10 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 288.0572534888 18 18 18 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) -0.0136338411 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982093 0.000000 0.965015 1.548487 0.000000 3.252211 2.573050 3.849008 0.000000 3.188709 3.615752 3.803889 3.658553 0.000000 4.520573 3.883548 5.373590 3.073593 5.059728 0.000000 2.767313 1.792890 3.233478 1.857516 4.655901 2.988330 0.000000 3.408376 2.439720 3.659370 2.533899 5.528367 3.647532 0.964817 0.000000 4.936816 4.477715 5.840946 2.993865 4.298176 1.780242 3.868257 4.655667 0.000000 5.829298 5.312869 6.708321 3.525866 5.071127 2.313419 4.496045 5.181463 0.965069 0.000000 3.256509 2.354358 3.871406 2.247393 4.942339 2.144242 0.986899 1.564286 3.354777 3.967201 0.000000 4.422357 3.941226 5.269997 2.130571 3.745152 2.171142 3.349449 4.144937 0.986982 1.552293 3.070660 0.000000 2.760957 3.098389 3.262481 3.091740 0.965062 5.032565 4.108733 4.905315 4.415853 5.166019 4.560363 3.699906 0.000000 1.782807 2.228237 2.324535 2.946287 1.547292 4.735694 3.514173 4.298889 4.475646 5.312457 3.995779 3.815545 0.984216 0.000000 3.767204 3.274088 4.405576 0.977847 3.285263 3.390326 2.817988 3.508060 2.751864 3.197961 3.095054 1.771228 2.807517 2.978215 0.000000 3.275649 3.028542 3.909134 1.540835 2.351682 3.862020 3.142610 3.916817 3.155218 3.751304 3.510913 2.239927 1.836217 2.136502 0.980417 0.000000 4.481632 3.763540 5.249918 3.394297 5.614056 0.985140 2.733207 3.224174 2.757371 3.245728 1.756954 3.026210 5.502732 5.051478 3.936167 4.410444 0.000000 4.429846 3.853424 5.212915 4.020888 5.686764 1.551586 3.211492 3.744104 3.206237 3.803852 2.278845 3.583186 5.680897 5.149470 4.550582 4.863019 0.965092 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.9588,1.4497,-.7081;-1.2017,1.5628,-.0929;-2.6527,2.0278,-.3684;-.0589,-.294,1.2736;-2.3735,-1.6732,-1.2014;2.3425,.0622,-.6114;.2509,1.5099,.9568;.4001,2.1703,1.6442;1.8766,-1.6552,-.5605;2.5572,-2.1916,-.1358;1.0889,1.4487,.4393;1.1398,-1.602,.094;-2.5141,-1.2317,-.3548;-2.3806,-.2743,-.5402;-.1876,-1.2616,1.2163;-1.0066,-1.3574,.686;2.4993,1.0306,-.5214;2.4141,1.3883,-1.4137; 1.8358036 1.1781389 0.8862853 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= 342 RedAO= T EigKep= 2.47D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.882295136178 -458.893972018206 -0.011676882028 -458.894026385132 -0.000054366926 -458.894036853801 -0.000010468669 -458.894042852050 -0.000005998249 -458.894042894272 -0.000000042222 -458.894042900499 -0.000000006227 -458.894042900784 -0.000000000285 -458.894042901 8 4.572499180043e+02 -1.661496381081e+03 4.573008505954e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT508.300S Fri Sep 30 02:55:08 2022 -19.12917 -19.12428 -19.12421 -19.12222 -19.12142 -19.11342 -1.02553 -1.01587 -1.01191 -1.00487 -1.00230 -0.99121 -0.54279 -0.53455 -0.52984 -0.52812 -0.52492 -0.51849 -0.43652 -0.41722 -0.40435 -0.40093 -0.38828 -0.37171 -0.33084 -0.32534 -0.32338 -0.32271 -0.32134 -0.31573 0.00875 0.04413 0.05147 0.07105 0.07857 0.10178 0.10963 0.12047 0.12132 0.14460 0.14828 0.15315 0.15958 0.16205 0.17206 0.18282 0.19117 0.19954 0.21348 0.21888 0.22733 0.22978 0.24332 0.24764 0.25514 0.26747 0.27253 0.27889 0.28223 0.28991 0.33275 0.33998 0.35014 0.35372 0.41444 0.44685 0.47237 0.47833 0.49145 0.50107 0.50579 0.51368 0.52618 0.54221 0.54402 0.55690 0.56142 0.57552 0.59845 0.64548 0.65203 0.68010 0.68808 0.70407 0.71372 0.72895 0.74137 0.74627 0.75102 0.77647 0.78626 0.79522 0.82640 0.83079 0.83703 0.84569 0.85322 0.86607 0.88733 0.89557 0.90664 0.92110 0.92631 0.93943 0.94449 0.97317 0.98456 0.99031 1.01273 1.03004 1.03187 1.04112 1.05234 1.05557 1.05764 1.07345 1.08296 1.08589 1.10837 1.11085 1.11813 1.13236 1.15332 1.16388 1.17749 1.19090 1.20435 1.23707 1.24128 1.26215 1.27533 1.28732 1.30766 1.31326 1.33374 1.35689 1.37489 1.38923 1.41752 1.45911 1.46707 1.49084 1.50910 1.53708 1.55175 1.56333 1.56791 1.58921 1.59449 1.61743 1.62905 1.64931 1.65872 1.72242 1.74821 1.78112 1.80508 1.87815 1.89450 1.95633 2.05611 2.09337 2.16043 2.18576 2.21612 2.22538 2.32684 2.34423 2.69720 2.70901 2.71981 2.72829 2.72971 2.74601 2.76622 2.79595 2.81698 2.84552 2.87364 2.96068 3.04802 3.07980 3.12520 3.14061 3.15626 3.17397 3.20569 3.23393 3.24916 3.27727 3.28555 3.29562 3.30230 3.32653 3.34674 3.37147 3.41093 3.41471 3.43909 3.45217 3.46004 3.46538 3.47968 3.49262 3.51027 3.52537 3.53223 3.55933 3.59098 3.62316 3.76571 3.76991 3.77271 3.79586 3.85356 3.94959 4.00166 4.01800 4.02702 4.04430 4.04636 4.11764 4.13966 4.19149 4.20308 4.21812 4.22365 4.23584 4.29030 4.29478 4.32015 4.34721 4.34867 4.37848 4.62178 4.63467 4.63926 4.64916 4.65428 4.76451 4.82578 4.84624 4.84938 4.85613 4.88255 4.89068 5.01590 5.03059 5.04690 5.05088 5.06092 5.12593 5.14600 5.15115 5.15837 5.18879 5.21346 5.24731 5.26765 5.27351 5.28793 5.29938 5.31585 5.32948 5.35234 5.35777 5.36260 5.37798 5.38715 5.39394 5.40752 5.43898 5.44573 5.45884 5.47711 5.54490 5.57228 5.58476 5.58600 5.59225 5.59983 5.60610 5.62071 5.65906 5.69404 5.71242 5.71836 5.75464 5.77547 5.78360 5.81487 5.85012 5.88001 5.93316 6.92182 6.93141 6.95365 6.97819 6.98654 6.99314 7.00629 7.01693 7.04817 7.06382 7.07421 7.14561 14.36098 14.36532 14.37168 14.37229 14.37795 14.38624 14.39092 14.39332 14.39528 14.40082 14.41132 14.44010 14.44387 14.45201 14.46490 14.46825 14.47407 14.50437 14.66318 14.67269 14.67372 14.67951 14.68338 14.69398 15.05779 15.05954 15.06422 15.06673 15.07094 15.08635 49.99620 50.00203 50.01118 50.01295 50.03649 50.07089 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.790090 0.479341 0.299692 0.424678 0.285650 0.491624 -0.768973 0.301240 -0.809421 0.298418 0.486804 0.502766 -0.778839 0.493962 -0.870295 0.446110 -0.783007 0.290340 -0.00000 0.8438 3.7645 -0.5801 3.9013 -41.8482 -33.4515 -39.8710 -7.4946 1.4703 6.9613 -3.4580 4.9388 -1.4808 -7.4946 1.4703 6.9613 1.9898 18.8831 -5.3949 2.6921 4.5740 -6.6786 5.5099 15.4911 5.0359 -18.2318 -916.3697 -444.7936 -184.8558 -147.3589 6.1696 -38.0219 35.5829 -1.4068 30.7682 -167.6040 -156.6510 -104.1795 -0.3960 14.5231 34.8772 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8940429 RMSD=8.366e-09 Dipole=-0.4812714,0.055913,-1.4564088 Quadrupole=5.3275875,-0.0503048,-5.2772827,-1.9320226,5.7599491,-2.1571631 PG=C01 [X(H12O6)] 0 -2.1253605723 -1.2868108235 -0.4785300586 0 -1.7686085907 -0.4142852272 -0.7540923347 0 -3.0848170394 -1.1999421495 -0.5346628943 0 -0.2498500047 1.1209761178 0.6448116371 0 -0.605366642 -2.1818017574 2.1778724681 0 1.9885291568 0.3834044723 -1.3281612941 0 -0.899227491 1.1161001471 -1.0954900498 0 -1.3401970003 1.8624787123 -1.5189722748 0 2.5444763859 0.0911266009 0.3375994319 0 3.250403435 0.7010557128 0.5846060097 0 -0.0572633913 0.9702146876 -1.5892337552 0 1.7470779884 0.4015852426 0.8294368678 0 -1.20085341 -1.4246226076 2.1193874468 0 -1.5648924709 -1.4552454044 1.2054845283 0 0.1935119065 0.930908752 1.4953936427 0 -0.2459372664 0.1129801701 1.8101872116 0 1.5575044178 0.6145700314 -2.1833107578 0 1.5523312431 -0.2023662755 -2.6971110454