Gaussian 16 GINC-CIBELES2-035 LAMSABHI Optimization 6Agua-solo CONF61 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:-1.177,-1.125,-.6218;-.8805,-1.3121,.3053;-1.3005,-1.9801,-1.0444;1.2812,1.3602,-.5444;.5946,-1.2148,1.8186;-.3648,1.4427,-1.9608;-3.0953,.9091,-.9818;-3.1904,.9277,-1.9378;2.178,-.6096,1.639;2.0589,.2283,1.132;-2.4854,.1692,-.8223;2.5949,-1.2107,1.0137;-.3326,-1.5518,1.8656;-.8028,-.896,2.3907;1.8149,1.6619,.2265;2.6807,1.865,-.141;.3198,.773,-1.8563;-.1562,.018,-1.4447; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212918/Gau-6708.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212918/" 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 CONF61 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 1 2 4 4 5 5 6 7 7 9 9 10 13 15 17 2 3 11 18 13 15 17 9 13 17 8 11 10 12 15 14 16 18 0.9912 0.9618 1.8512 1.7395 1.6709 0.985 1.7292 1.7046 0.9877 0.9634 0.9609 0.972 0.9865 0.9624 1.7131 0.9628 0.9622 0.9829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 11 8 5 5 10 2 2 5 4 4 10 4 4 6 1 1 1 1 1 1 7 9 9 9 13 13 13 15 15 15 17 17 17 3 11 18 11 18 18 11 10 12 12 5 14 14 10 16 16 6 18 18 106.3524 116.4078 113.0159 118.8992 116.8452 84.5011 103.8935 104.0957 104.4206 104.4126 102.382 104.5658 104.6011 103.5688 104.668 104.4999 103.9668 102.2654 103.6066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 15 9 9 1 1 1 15 9 9 1 1 2 4 5 10 11 18 2 4 5 10 11 18 13 17 13 15 7 17 13 17 13 15 7 17 4 5 6 1 6 8 4 5 6 1 6 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5118 176.7803 178.3504 173.4073 172.9031 179.4302 179.8927 178.7638 180.1951 179.646 173.9405 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 2 3 18 3 3 11 11 18 18 2 2 3 3 11 11 10 10 12 12 5 5 12 12 10 10 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 15 15 15 15 7 7 7 13 13 13 13 13 13 17 17 17 17 17 17 13 13 13 13 15 15 15 15 17 17 17 17 8 8 8 5 14 5 14 5 14 4 6 4 6 4 6 2 14 2 14 4 16 4 16 6 18 6 18 177.7504 -50.7587 65.8073 111.4884 -140.0481 -112.197 -3.7335 -17.9353 90.5282 -9.1408 -115.3003 -135.5291 118.3115 106.0066 -0.1528 44.658 -63.6372 -64.0818 -172.377 -52.2199 -161.4922 56.6219 -52.6503 136.6016 29.2098 -114.3262 138.282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 282.2553222284 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= 4.42D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 29 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00095 0.00154 0.00344 0.00369 0.00768 0.00883 0.01211 0.01292 0.01505 0.01611 0.01682 0.01721 0.01858 0.02338 0.02677 0.03830 0.04221 0.04276 0.04798 0.05673 0.06650 0.06767 0.07121 0.07630 0.07793 0.07910 0.08362 0.08561 0.09071 0.09416 0.10585 0.11785 0.15224 0.15502 0.18865 0.46697 0.48211 0.48861 0.49687 0.51578 0.53591 0.54801 0.54997 0.55093 0.55129 0.55846 0.62047 -3.31929200e-09 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 A31 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 1.86950 1.82355 3.43391 3.36066 3.25725 1.86249 3.32723 3.31311 1.86443 1.82457 1.82299 1.84901 1.86344 1.82385 3.32032 1.82395 1.82357 1.85711 1.85809 2.04425 1.95539 2.08113 2.06862 1.43659 1.81997 1.87148 1.89659 1.83538 1.85439 1.92216 1.83795 1.89362 1.83760 1.92793 1.92590 1.85622 1.82841 3.08906 3.08886 3.11252 3.11805 3.07504 3.10299 3.12346 3.12912 3.09886 3.07240 3.14548 3.09355 1.89834 -2.08157 -0.02535 1.95232 -2.35953 -1.92841 0.04292 -0.33393 1.63741 0.03743 -1.98451 -2.14708 2.11416 2.06032 0.03837 0.53093 -1.50862 -1.43482 2.80882 -0.57870 -2.59675 1.44552 -0.57253 2.26027 0.29497 -1.95870 2.35919 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00003 0.00001 -0.00173 0.00007 0.00077 -0.00007 0.00091 -0.00161 0.00012 0.00005 -0.00003 0.00010 0.00004 0.00001 -0.00112 -0.00000 -0.00001 0.00005 -0.00003 -0.00024 0.00262 -0.00132 -0.00070 -0.00007 -0.00000 0.00034 0.00205 0.00006 -0.00133 -0.00201 0.00006 0.00233 0.00035 0.00462 -0.00242 -0.00229 -0.00002 -0.00007 -0.00155 -0.00003 -0.00144 -0.00016 0.00055 -0.00017 -0.00121 0.00047 -0.00146 -0.00047 -0.00026 0.00360 0.00178 0.00071 0.00286 0.00133 0.00062 -0.00092 0.00171 0.00017 -0.00434 -0.00071 -0.00606 -0.00243 -0.00450 -0.00086 0.00011 0.00308 -0.00113 0.00184 -0.00561 -0.01030 -0.00317 -0.00786 0.00374 0.00640 0.01086 0.01352 0.00002 -0.00001 0.00174 0.00003 -0.00061 0.00006 -0.00083 0.00152 -0.00011 -0.00005 0.00002 -0.00011 -0.00005 -0.00000 0.00123 0.00000 0.00002 -0.00006 0.00002 0.00028 -0.00265 0.00149 0.00064 -0.00008 0.00002 -0.00032 -0.00205 -0.00007 0.00112 0.00190 -0.00007 -0.00256 -0.00037 -0.00515 0.00237 0.00249 0.00004 0.00012 0.00158 0.00019 0.00159 0.00027 -0.00038 0.00012 0.00122 -0.00046 0.00160 0.00045 0.00021 -0.00374 -0.00173 -0.00077 -0.00297 -0.00157 -0.00047 0.00093 -0.00174 -0.00035 0.00442 0.00074 0.00628 0.00260 0.00457 0.00089 -0.00007 -0.00287 0.00115 -0.00165 0.00575 0.01088 0.00333 0.00845 -0.00377 -0.00655 -0.01163 -0.01441 -0.00001 -0.00000 0.00002 0.00009 0.00016 -0.00001 0.00008 -0.00009 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00011 -0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00017 -0.00006 -0.00015 0.00002 0.00002 -0.00001 -0.00001 -0.00020 -0.00010 0.00000 -0.00022 -0.00001 -0.00052 -0.00005 0.00020 0.00003 0.00005 0.00002 0.00017 0.00015 0.00011 0.00017 -0.00005 0.00001 -0.00000 0.00013 -0.00002 -0.00005 -0.00014 0.00006 -0.00006 -0.00010 -0.00025 0.00015 0.00001 -0.00003 -0.00017 0.00007 0.00002 0.00021 0.00017 0.00008 0.00003 0.00004 0.00021 0.00002 0.00019 0.00014 0.00058 0.00015 0.00060 -0.00003 -0.00015 -0.00077 -0.00088 1.86948 1.82355 3.43392 3.36076 3.25741 1.86248 3.32731 3.31303 1.86444 1.82457 1.82298 1.84900 1.86343 1.82385 3.32043 1.82395 1.82357 1.85710 1.85808 2.04428 1.95536 2.08131 2.06857 1.43644 1.81998 1.87150 1.89658 1.83537 1.85419 1.92206 1.83795 1.89340 1.83759 1.92741 1.92585 1.85642 1.82844 3.08911 3.08888 3.11269 3.11821 3.07515 3.10316 3.12341 3.12913 3.09886 3.07253 3.14546 3.09351 1.89820 -2.08151 -0.02541 1.95221 -2.35978 -1.92826 0.04293 -0.33395 1.63724 0.03750 -1.98449 -2.14686 2.11433 2.06039 0.03840 0.53097 -1.50840 -1.43480 2.80901 -0.57856 -2.59617 1.44567 -0.57194 2.26023 0.29482 -1.95947 2.35831 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001128 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.591642e-09 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 1 2 4 4 5 5 6 7 7 9 9 10 13 15 17 2 3 11 18 13 15 17 9 13 17 8 11 10 12 15 14 16 18 0.9893 0.965 1.8171 1.7784 1.7237 0.9856 1.7607 1.7532 0.9866 0.9655 0.9647 0.9785 0.9861 0.9651 1.757 0.9652 0.965 0.9827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 3 3 11 8 5 5 10 2 2 5 4 4 10 4 4 6 1 1 1 1 1 1 7 9 9 9 13 13 13 15 15 15 17 17 17 3 11 18 11 18 18 11 10 12 12 5 14 14 10 16 16 6 18 18 106.4607 117.1268 112.0354 119.24 118.5234 82.3106 104.2763 107.2277 108.6664 105.1594 106.2486 110.1318 105.3067 108.4963 105.2866 110.4623 110.3461 106.3538 104.7604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 15 9 9 1 1 1 15 9 9 1 2 4 5 10 11 18 2 4 5 10 11 13 17 13 15 7 17 13 17 13 15 7 4 5 6 1 6 8 4 5 6 1 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.99 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.9785 178.3342 178.6513 176.1869 177.788 178.9609 179.2854 177.5518 176.0357 180.2229 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 2 3 18 3 3 11 11 18 18 2 2 3 3 11 11 10 10 12 12 5 5 12 12 10 10 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 15 15 15 7 7 7 13 13 13 13 13 13 17 17 17 17 17 17 13 13 13 13 15 15 15 15 17 17 17 8 8 8 5 14 5 14 5 14 4 6 4 6 4 6 2 14 2 14 4 16 4 16 6 18 6 108.7671 -119.2652 -1.4525 111.8594 -135.1914 -110.4898 2.4594 -19.1326 93.8166 2.1447 -113.7043 -123.0183 121.1326 118.0475 2.1985 30.42 -86.4374 -82.209 160.9336 -33.1568 -148.7829 82.8223 -32.8038 129.5039 16.9008 -112.2253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0130929951 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:-1.1771,-1.125,-.6218;-.8805,-1.3121,.3053;-1.3005,-1.9801,-1.0444;1.2812,1.3603,-.5444;.5946,-1.2148,1.8185;-.3648,1.4427,-1.9608;-3.0953,.9091,-.9818;-3.1904,.9277,-1.9378;2.178,-.6096,1.639;2.0589,.2282,1.132;-2.4854,.1692,-.8223;2.5949,-1.2107,1.0137;-.3326,-1.5518,1.8656;-.8028,-.896,2.3907;1.8149,1.6619,.2265;2.6807,1.8649,-.141;.3198,.773,-1.8563;-.1562,.018,-1.4447; 0.000000 0.991167 0.000000 0.961832 1.563440 0.000000 3.496481 3.540701 4.251238 0.000000 3.016947 2.115504 3.517612 3.561718 0.000000 3.007589 3.604172 3.664781 2.173111 4.718707 0.000000 2.818972 3.390504 3.401867 4.421363 5.095887 2.949325 0.000000 3.162107 3.922217 3.581228 4.703617 5.746888 2.872220 0.960911 0.000000 4.078369 3.409807 4.602050 3.074381 1.704579 4.861733 6.081310 6.631478 0.000000 3.921536 3.419995 4.571559 2.167187 2.167447 4.112783 5.612252 6.121141 0.986496 0.000000 1.851215 2.457956 2.464366 3.960216 4.286737 2.723028 0.971986 1.522052 5.330290 4.947098 0.000000 4.112159 3.548328 4.472339 3.280793 2.156118 4.964730 6.391704 6.837703 0.962383 1.540119 5.575390 0.000000 2.661215 1.670947 3.096505 4.110012 0.987685 4.858890 4.668556 5.364710 2.691132 3.070159 3.849784 3.067950 0.000000 3.044252 2.127941 3.636371 4.248337 1.543326 4.959490 4.459505 5.268975 3.087426 3.322266 3.780077 3.679614 0.962761 0.000000 4.175897 4.014506 4.958328 0.984966 3.506996 3.095766 5.112422 5.502432 2.699355 1.713121 4.671307 3.078960 4.198322 4.251907 0.000000 4.904359 4.793212 5.608024 1.541405 4.204320 3.572813 5.914567 6.210994 3.089415 2.164720 5.479795 3.286431 4.977962 5.115337 0.962190 0.000000 2.714229 3.234356 3.296075 1.729220 4.187055 0.963362 3.527884 3.514551 4.193060 3.500202 3.050091 4.165159 4.436505 4.699220 2.713593 3.115796 0.000000 1.739500 2.314411 2.337106 2.162940 3.568261 1.529562 3.105897 3.205796 3.918136 3.404491 2.415720 3.888749 3.667891 3.995496 3.062791 3.627476 0.982852 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:1.1748,-.9457,.8297;.4274,-1.4622,.4335;1.4035,-1.3882,1.6525;-.6904,1.8481,-.1405;-1.5936,-1.597,-.1771;1.4462,1.989,.2303;3.2145,-.0769,-.9114;3.7868,.4174,-.3185;-2.7856,-.3956,.0262;-2.3339,.439,-.2429;2.5329,-.4453,-.3245;-2.8862,-.3168,.9801;-.864,-2.2562,-.2694;-.6608,-2.2632,-1.2104;-1.5071,1.8711,-.6907;-2.0349,2.5818,-.3137;.7366,1.7329,.8294;.8498,.7608,.9197; 1.8025661 1.0829430 0.7829700 -19.12606 -19.12316 -19.12302 -19.12264 -19.12209 -19.11592 -1.02894 -1.01872 -1.01739 -1.00559 -0.99987 -0.99823 -0.53809 -0.53278 -0.53223 -0.53082 -0.52946 -0.52389 -0.43807 -0.42527 -0.40539 -0.39576 -0.39108 -0.37356 -0.32807 -0.32602 -0.32401 -0.32163 -0.31990 -0.31698 0.00722 0.04196 0.05168 0.07710 0.08111 0.09119 0.11688 0.12004 0.12694 0.13691 0.14703 0.15683 0.15953 0.16550 0.17199 0.17941 0.18673 0.19927 0.20321 0.21480 0.22085 0.22617 0.23337 0.24612 0.25948 0.26800 0.27215 0.28846 0.29646 0.30702 0.31741 0.34723 0.35062 0.39773 0.40406 0.44162 0.48224 0.50654 0.51587 0.52461 0.53200 0.56076 0.57075 0.59322 0.61011 0.63335 0.64759 0.64997 0.91310 0.93419 0.95606 0.95861 0.97377 0.98128 0.98761 0.98996 1.01445 1.02802 1.03908 1.04617 1.07019 1.08558 1.08658 1.10569 1.11081 1.12306 1.19782 1.22847 1.24944 1.27424 1.28653 1.29136 1.30590 1.32004 1.33293 1.34938 1.36640 1.38601 1.41061 1.42858 1.44123 1.45046 1.47445 1.50091 1.55977 1.58414 1.59806 1.61210 1.63036 1.65235 1.68613 1.70356 1.76047 1.78282 1.79605 1.82191 2.01415 2.01960 2.03680 2.04042 2.05919 2.06388 2.26083 2.29986 2.33565 2.35030 2.39098 2.40938 2.46769 2.57688 2.60057 2.63648 2.64210 2.67813 2.70168 2.72516 2.73789 2.80111 2.80867 2.82057 3.07029 3.08593 3.08962 3.09934 3.10272 3.10899 3.12036 3.12713 3.15324 3.16113 3.16816 3.19097 3.29891 3.30171 3.32243 3.33403 3.33755 3.36378 3.64807 3.67378 3.70402 3.70671 3.74268 3.76389 3.88516 3.89628 3.91294 3.92066 3.92619 3.94161 4.95493 4.98975 4.99669 5.00510 5.01889 5.03409 5.33142 5.39763 5.40350 5.40669 5.42403 5.46475 5.65004 5.66442 5.67493 5.67815 5.68348 5.69425 49.87002 49.88544 49.89031 49.91861 49.92602 49.95292 1-A. 0.1891 1.4092 4.3030 4.5318 -44.1921 -41.1133 -41.6025 -3.0415 3.5049 -0.8453 -1.8895 1.1894 0.7001 -3.0415 3.5049 -0.8453 15.0555 29.1142 13.1544 0.9419 36.2986 50.1930 -12.9749 -22.7103 -4.4987 -11.8872 -1033.9832 -573.0283 -148.6039 21.2714 49.6610 -62.2902 1.5745 19.2305 -5.4006 -224.6837 -213.6658 -118.3465 -17.4685 -0.3770 -0.5185 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:-1.2296,-1.2033,-.7171;-.9263,-1.3745,.2089;-1.2671,-2.0621,-1.1557;1.3627,1.3625,-.6697;.5374,-1.1724,1.8559;-.4886,1.5533,-1.9929;-3.2994,.639,-1.0762;-2.8339,1.3832,-1.4763;2.1408,-.4636,1.8299;2.1273,.265,1.1655;-2.6032,-.034,-.9362;2.7606,-1.1144,1.4781;-.3577,-1.5859,1.8222;-.8987,-1.0727,2.4351;1.9992,1.6091,.0411;2.8403,1.7534,-.4093;.1803,.8668,-1.8765;-.3068,.1056,-1.4902; 0.000000 0.989294 0.000000 0.964981 1.565537 0.000000 3.647713 3.674607 4.345054 0.000000 3.121482 2.212712 3.621814 3.672229 0.000000 3.126625 3.689374 3.791782 2.283508 4.826502 0.000000 2.794186 3.367128 3.381232 4.735390 5.157511 3.094691 0.000000 3.136939 3.752843 3.798368 4.273435 5.385207 2.407553 0.964683 0.000000 4.288818 3.586729 4.804424 3.191868 1.753224 5.059155 6.265548 6.252123 0.000000 4.119370 3.595523 4.724967 2.270971 2.251715 4.298633 5.883408 5.730881 0.986087 0.000000 1.817145 2.433120 2.438499 4.213014 4.353758 2.847414 0.978454 1.534117 5.508283 5.184998 0.000000 4.555029 3.907900 4.904780 3.564022 2.255755 5.451727 6.806072 6.801811 0.965140 1.549715 5.980471 0.000000 2.711990 1.723664 3.149907 4.226444 0.986613 4.942395 4.690997 5.082129 2.738995 3.167378 3.880705 3.172426 0.000000 3.172184 2.246737 3.742755 4.547949 1.551702 5.164425 4.585081 5.007579 3.158420 3.543665 3.917902 3.782540 0.965193 0.000000 4.348601 4.181990 5.057552 0.985586 3.628588 3.214015 5.501411 5.070800 2.741445 1.757037 4.983735 3.172042 4.351506 4.617464 0.000000 5.039984 4.934935 5.655575 1.550513 4.358261 3.691827 6.275619 5.785546 3.227726 2.281200 5.753658 3.434056 5.134023 5.482489 0.964992 0.000000 2.759932 3.255220 3.345490 1.760693 4.268010 0.965522 3.577801 3.084164 4.398894 3.661516 3.072977 4.672878 4.470510 4.849230 2.745353 3.164571 0.000000 1.778385 2.336986 2.394325 2.245042 3.680001 1.543212 3.067877 2.831735 4.163864 3.606015 2.366406 4.439370 3.719727 4.140872 3.150163 3.713223 0.982739 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:1.3106,-.8538,.8834;.583,-1.4135,.5145;1.5278,-1.223,1.7481;-.8683,1.9108,-.0733;-1.4948,-1.7058,-.1879;1.4007,2.1501,.0207;3.3545,-.0829,-.8588;3.1758,.8587,-.9681;-2.8479,-.5923,-.1327;-2.4806,.3184,-.2222;2.6555,-.3918,-.2478;-3.2366,-.622,.7502;-.7163,-2.3117,-.1756;-.5302,-2.5063,-1.1025;-1.7633,1.9006,-.4859;-2.2657,2.5805,-.0206;.7366,1.8354,.6469;.9402,.8819,.7698; 1.7617478 1.0225870 0.7257184 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= 5.76D-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 7.44010181e-02 5.54435507e-01 1.69291323e+00 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 -0.001129261 0.002284732 -0.000787337 0.000296783 -0.000748615 0.000440060 -0.000664558 -0.002802218 -0.001476608 -0.001262345 -0.000359987 -0.001832920 0.001526328 0.000367215 0.000305170 -0.001625127 0.002156882 -0.001252021 -0.002620172 0.002741690 0.002482692 -0.000791454 0.000943438 -0.003745054 0.000328107 -0.000514630 0.002643622 -0.000104084 0.001673472 -0.000583596 0.003907613 -0.003809658 0.001043127 0.002029538 -0.002384103 -0.001458558 -0.000891293 -0.001818848 0.000385640 -0.001930238 0.001174999 0.002317800 -0.000561554 0.000820809 0.002432383 0.003026870 0.001622187 -0.000831832 0.001875103 -0.000134749 -0.000735374 -0.001410256 -0.001212618 0.000652807 0.003907613 0.001755502 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.874871144374 -458.874895232150 -0.000024087776 -458.874895242513 -0.000000010363 -458.874895532972 -0.000000290459 -458.874895540469 -0.000000007497 -458.874895540612 -0.000000000142 -458.874895540733 -0.000000000122 -458.874895541 7 4.572843180189e+02 -1.638946084345e+03 4.457798183645e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT6791.400S Fri Sep 30 02:52:00 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 -0.801972 0.462815 0.332990 0.439396 0.447658 0.309566 -0.715573 0.305023 -0.762651 0.452325 0.409849 0.314919 -0.752951 0.309796 -0.768805 0.321606 -0.724267 0.420274 0.00000 -19.12898 -19.12460 -19.12387 -19.12312 -19.12302 -19.11517 -1.02625 -1.01708 -1.01545 -1.00359 -0.99980 -0.99830 -0.53897 -0.53404 -0.53213 -0.53173 -0.52965 -0.52227 -0.43841 -0.42530 -0.40310 -0.39314 -0.38478 -0.37181 -0.32942 -0.32652 -0.32492 -0.32320 -0.32063 -0.31633 0.00591 0.03865 0.04922 0.07532 0.08334 0.09469 0.11566 0.12157 0.12838 0.13317 0.13945 0.15537 0.15975 0.16263 0.17261 0.17968 0.18892 0.19531 0.20679 0.21463 0.22362 0.22799 0.24052 0.24713 0.25507 0.26223 0.26954 0.28280 0.28371 0.29467 0.30262 0.32673 0.33234 0.36523 0.38033 0.43913 0.48604 0.50891 0.51555 0.53011 0.54215 0.56594 0.58540 0.58687 0.59877 0.61099 0.63807 0.64166 0.90235 0.94544 0.94628 0.96124 0.97469 0.97724 0.99244 1.00468 1.01156 1.01581 1.02691 1.04053 1.07083 1.07603 1.08617 1.09715 1.10600 1.11531 1.22445 1.23919 1.25748 1.28001 1.28301 1.29118 1.29713 1.30438 1.32579 1.33221 1.36052 1.37150 1.39195 1.40018 1.41654 1.42571 1.45010 1.49723 1.53230 1.55846 1.59574 1.61363 1.62533 1.62942 1.70285 1.74384 1.75433 1.77496 1.78120 1.79277 2.01826 2.02372 2.03148 2.03882 2.05210 2.07188 2.24477 2.27441 2.30753 2.33844 2.35605 2.38167 2.48266 2.56084 2.56294 2.58487 2.59637 2.61419 2.69373 2.70174 2.72728 2.75033 2.77194 2.78432 3.07417 3.08071 3.09329 3.10173 3.10603 3.11005 3.12087 3.12300 3.15088 3.16173 3.16990 3.18524 3.29154 3.29746 3.31518 3.32528 3.33335 3.34465 3.64640 3.67746 3.69801 3.70661 3.73243 3.74897 3.88392 3.89362 3.90077 3.90176 3.91382 3.92181 4.93964 4.98197 4.99157 4.99594 5.00648 5.02140 5.32552 5.37795 5.38973 5.40354 5.41222 5.45758 5.63795 5.65505 5.65896 5.66207 5.66545 5.69834 49.86102 49.87398 49.88097 49.90768 49.91342 49.93458 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 -0.782646 0.453393 0.332627 0.433680 0.436564 0.318112 -0.728102 0.309974 -0.758526 0.444965 0.412546 0.317987 -0.747854 0.314306 -0.760586 0.321385 -0.735952 0.418126 -0.00000 -8.25265189e-01 8.49526809e-01 1.17154577e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0976 2.1593 2.9778 4.2343 -53.1517 -37.8811 -39.3365 0.9949 -2.4774 -1.8745 -9.6952 5.5753 4.1199 0.9949 -2.4774 -1.8745 -75.2057 25.5760 11.5996 4.2177 37.5175 47.5008 -2.6937 -17.1398 -9.1022 -18.8180 -1366.5357 -586.0814 -122.9240 31.2352 -9.2409 -46.1621 19.6384 16.7036 -10.4606 -222.6061 -211.5684 -114.2857 -36.0248 -17.4975 6.4996 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8748955 4.296E-9 9.378E-6 -4.2887148,5.1308976,-0.8421828,-0.9426548,-4.5140679,-1.0786492 C01 [X(H12O6)] 1.418439 -0.2382471 -0.8405636 -0.000002341 -0.000001883 -0.000002632 0.000003340 -0.000002014 -0.000010965 0.000010502 0.000001827 -0.000013715 -0.000007610 0.000010468 0.000008149 0.000014121 -0.000000170 -0.000005197 0.000001240 0.000008955 0.000011787 -0.000012613 -0.000006286 0.000006429 -0.000004231 -0.000001314 0.000009635 0.000000233 -0.000006007 -0.000012727 0.000001442 0.000000835 0.000001693 0.000004666 -0.000008877 0.000004284 0.000006265 0.000004199 -0.000005036 0.000003650 -0.000030913 -0.000005387 0.000004863 -0.000012322 -0.000005475 -0.000010725 0.000013735 0.000011239 -0.000003666 0.000009439 0.000009078 -0.000020401 0.000002296 0.000008511 0.000011262 0.000018033 -0.000009670 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:-1.2296,-1.2033,-.7171;-.9263,-1.3745,.2089;-1.2671,-2.0621,-1.1557;1.3627,1.3625,-.6697;.5374,-1.1724,1.8559;-.4886,1.5533,-1.9929;-3.2994,.639,-1.0762;-2.8339,1.3832,-1.4763;2.1408,-.4636,1.8299;2.1273,.265,1.1655;-2.6032,-.034,-.9362;2.7606,-1.1144,1.4781;-.3577,-1.5859,1.8222;-.8987,-1.0727,2.4351;1.9992,1.6091,.0411;2.8403,1.7534,-.4093;.1803,.8668,-1.8765;-.3068,.1056,-1.4902; Gaussian 16 GINC-CIBELES2-035 LAMSABHI Optimization 6Agua-solo CONF61 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:-1.2296,-1.2033,-.7171;-.9263,-1.3745,.2089;-1.2671,-2.0621,-1.1557;1.3627,1.3625,-.6697;.5374,-1.1724,1.8559;-.4886,1.5533,-1.9929;-3.2994,.639,-1.0762;-2.8339,1.3832,-1.4763;2.1408,-.4636,1.8299;2.1273,.265,1.1655;-2.6032,-.034,-.9362;2.7606,-1.1144,1.4781;-.3577,-1.5859,1.8222;-.8987,-1.0727,2.4351;1.9992,1.6091,.0411;2.8403,1.7534,-.4093;.1803,.8668,-1.8765;-.3068,.1056,-1.4902; Optimization 6Agua-solo CONF61 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/CONF61/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 1 2 4 4 5 5 6 7 7 9 9 10 13 15 17 2 3 11 18 13 15 17 9 13 17 8 11 10 12 15 14 16 18 0.9893 0.965 1.8171 1.7784 1.7237 0.9856 1.7607 1.7532 0.9866 0.9655 0.9647 0.9785 0.9861 0.9651 1.757 0.9652 0.965 0.9827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 11 8 5 5 10 2 2 5 4 4 10 4 4 6 1 1 1 1 1 1 7 9 9 9 13 13 13 15 15 15 17 17 17 3 11 18 11 18 18 11 10 12 12 5 14 14 10 16 16 6 18 18 106.4607 117.1268 112.0354 119.24 118.5234 82.3106 104.2763 107.2277 108.6664 105.1594 106.2486 110.1318 105.3067 108.4963 105.2866 110.4623 110.3461 106.3538 104.7604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 15 9 9 1 1 1 15 9 9 1 1 2 4 5 10 11 18 2 4 5 10 11 18 13 17 13 15 7 17 13 17 13 15 7 17 4 5 6 1 6 8 4 5 6 1 6 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.99 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.9785 178.3342 178.6513 176.1869 177.788 178.9609 179.2854 177.5518 176.0357 180.2229 177.2476 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 2 3 18 3 3 11 11 18 18 2 2 3 3 11 11 10 10 12 12 5 5 12 12 10 10 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 15 15 15 15 7 7 7 13 13 13 13 13 13 17 17 17 17 17 17 13 13 13 13 15 15 15 15 17 17 17 17 8 8 8 5 14 5 14 5 14 4 6 4 6 4 6 2 14 2 14 4 16 4 16 6 18 6 18 108.7671 -119.2652 -1.4525 111.8594 -135.1914 -110.4898 2.4594 -19.1326 93.8166 2.1447 -113.7043 -123.0183 121.1326 118.0475 2.1985 30.42 -86.4374 -82.209 160.9336 -33.1568 -148.7829 82.8223 -32.8038 129.5039 16.9008 -112.2253 135.1716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00029 0.00077 0.00120 0.00171 0.00216 0.00344 0.00418 0.00495 0.00635 0.00759 0.00813 0.01012 0.01046 0.01277 0.01349 0.01470 0.01492 0.01589 0.01611 0.01752 0.01844 0.01861 0.01933 0.01963 0.02035 0.02075 0.02136 0.02211 0.05053 0.05778 0.06446 0.06641 0.06971 0.10381 0.16276 0.43191 0.44096 0.44936 0.45478 0.46586 0.48453 0.52647 0.52688 0.52732 0.52742 0.52784 0.53173 Angle between quadratic step and forces= 78.94 degrees. 1 2 3 0.00152019 0.00000205 0.00000000 0.00000195 0.00000028 0.00000028 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 A31 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 1.86950 1.82355 3.43391 3.36066 3.25725 1.86249 3.32723 3.31311 1.86443 1.82457 1.82299 1.84901 1.86344 1.82385 3.32032 1.82395 1.82357 1.85711 1.85809 2.04425 1.95539 2.08113 2.06862 1.43659 1.81997 1.87148 1.89659 1.83538 1.85439 1.92216 1.83795 1.89362 1.83760 1.92793 1.92590 1.85622 1.82841 3.08906 3.08886 3.11252 3.11805 3.07504 3.10299 3.12346 3.12912 3.09886 3.07240 3.14548 3.09355 1.89834 -2.08157 -0.02535 1.95232 -2.35953 -1.92841 0.04292 -0.33393 1.63741 0.03743 -1.98451 -2.14708 2.11416 2.06032 0.03837 0.53093 -1.50862 -1.43482 2.80882 -0.57870 -2.59675 1.44552 -0.57253 2.26027 0.29497 -1.95870 2.35919 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00002 0.00000 -0.00010 0.00037 0.00044 0.00001 0.00007 -0.00033 0.00004 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00016 0.00001 0.00001 -0.00005 -0.00002 -0.00002 0.00011 0.00044 -0.00071 0.00015 -0.00005 0.00094 0.00067 0.00004 -0.00041 -0.00074 -0.00011 -0.00056 -0.00011 -0.00163 -0.00035 0.00031 0.00004 0.00004 0.00036 0.00017 0.00036 -0.00018 -0.00005 -0.00017 0.00019 0.00031 0.00036 -0.00002 0.00012 -0.00109 -0.00055 -0.00126 0.00003 -0.00065 0.00062 -0.00006 0.00082 0.00014 0.00039 0.00062 0.00091 0.00114 0.00042 0.00066 -0.00169 -0.00059 -0.00257 -0.00147 0.00264 0.00408 0.00395 0.00539 -0.00194 -0.00206 -0.00425 -0.00437 -0.00002 0.00000 -0.00010 0.00037 0.00044 0.00001 0.00007 -0.00033 0.00004 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00016 0.00001 0.00001 -0.00005 -0.00002 -0.00002 0.00011 0.00044 -0.00071 0.00015 -0.00005 0.00094 0.00067 0.00004 -0.00041 -0.00074 -0.00011 -0.00056 -0.00011 -0.00163 -0.00035 0.00031 0.00004 0.00004 0.00036 0.00017 0.00036 -0.00018 -0.00005 -0.00017 0.00019 0.00031 0.00036 -0.00002 0.00012 -0.00109 -0.00055 -0.00126 0.00003 -0.00065 0.00062 -0.00006 0.00082 0.00014 0.00039 0.00062 0.00091 0.00114 0.00042 0.00066 -0.00169 -0.00059 -0.00257 -0.00147 0.00264 0.00408 0.00395 0.00539 -0.00194 -0.00206 -0.00425 -0.00437 1.86947 1.82355 3.43380 3.36103 3.25769 1.86249 3.32729 3.31279 1.86447 1.82456 1.82300 1.84902 1.86343 1.82384 3.32048 1.82396 1.82358 1.85706 1.85807 2.04423 1.95550 2.08157 2.06792 1.43674 1.81992 1.87242 1.89725 1.83542 1.85398 1.92142 1.83784 1.89305 1.83748 1.92630 1.92555 1.85653 1.82846 3.08910 3.08922 3.11269 3.11841 3.07486 3.10294 3.12329 3.12931 3.09918 3.07276 3.14546 3.09368 1.89725 -2.08212 -0.02661 1.95234 -2.36019 -1.92779 0.04286 -0.33310 1.63755 0.03782 -1.98389 -2.14617 2.11531 2.06074 0.03903 0.52924 -1.50921 -1.43739 2.80735 -0.57606 -2.59267 1.44947 -0.56714 2.25833 0.29291 -1.96295 2.35482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.006574 0.001520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.039756e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 277.0114059581 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) -0.0125483080 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.989294 0.000000 0.964981 1.565537 0.000000 3.647713 3.674607 4.345054 0.000000 3.121482 2.212712 3.621814 3.672229 0.000000 3.126625 3.689374 3.791782 2.283508 4.826502 0.000000 2.794186 3.367128 3.381232 4.735390 5.157511 3.094691 0.000000 3.136939 3.752843 3.798368 4.273435 5.385207 2.407553 0.964683 0.000000 4.288818 3.586729 4.804424 3.191868 1.753224 5.059155 6.265548 6.252123 0.000000 4.119370 3.595523 4.724967 2.270971 2.251715 4.298633 5.883408 5.730881 0.986087 0.000000 1.817145 2.433120 2.438499 4.213014 4.353758 2.847414 0.978454 1.534117 5.508283 5.184998 0.000000 4.555029 3.907900 4.904780 3.564022 2.255755 5.451727 6.806072 6.801811 0.965140 1.549715 5.980471 0.000000 2.711990 1.723664 3.149907 4.226444 0.986613 4.942395 4.690997 5.082129 2.738995 3.167378 3.880705 3.172426 0.000000 3.172184 2.246737 3.742755 4.547949 1.551702 5.164425 4.585081 5.007579 3.158420 3.543665 3.917902 3.782540 0.965193 0.000000 4.348601 4.181990 5.057552 0.985586 3.628588 3.214015 5.501411 5.070800 2.741445 1.757037 4.983735 3.172042 4.351506 4.617464 0.000000 5.039984 4.934935 5.655575 1.550513 4.358261 3.691827 6.275619 5.785546 3.227726 2.281200 5.753658 3.434056 5.134023 5.482489 0.964992 0.000000 2.759932 3.255220 3.345490 1.760693 4.268010 0.965522 3.577801 3.084164 4.398894 3.661516 3.072977 4.672878 4.470510 4.849230 2.745353 3.164571 0.000000 1.778385 2.336986 2.394325 2.245042 3.680001 1.543212 3.067877 2.831735 4.163864 3.606015 2.366406 4.439370 3.719727 4.140872 3.150163 3.713223 0.982739 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:1.3106,-.8538,.8834;.583,-1.4135,.5145;1.5278,-1.223,1.7481;-.8683,1.9108,-.0733;-1.4948,-1.7058,-.1879;1.4007,2.1501,.0207;3.3545,-.0829,-.8588;3.1758,.8587,-.9681;-2.8479,-.5923,-.1327;-2.4806,.3184,-.2222;2.6555,-.3918,-.2478;-3.2366,-.622,.7502;-.7163,-2.3117,-.1756;-.5302,-2.5063,-1.1025;-1.7633,1.9006,-.4859;-2.2657,2.5805,-.0206;.7366,1.8354,.6469;.9402,.8819,.7698; 1.7617478 1.0225870 0.7257184 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= 5.76D-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 -458.874895540737 -458.874895541 1 4.572843110930e+02 -1.638946082078e+03 4.457798230235e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. 5491 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929654. 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 1.52D+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= 9.21D-01 1.22D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 8.74D-03 1.54D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.37D-05 6.00D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 3.32D-08 1.99D-05. 26 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.51D-11 6.16D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.59D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 299 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.691 1.133 64.956 -0.064 -1.041 59.796 60.173 0.724 60.342 -1.024 -1.207 56.491 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1386S Fri Sep 30 02:55:13 2022 -19.12898 -19.12460 -19.12387 -19.12312 -19.12302 -19.11517 -1.02625 -1.01708 -1.01545 -1.00359 -0.99980 -0.99830 -0.53897 -0.53404 -0.53213 -0.53173 -0.52965 -0.52227 -0.43841 -0.42530 -0.40310 -0.39314 -0.38478 -0.37181 -0.32942 -0.32652 -0.32492 -0.32320 -0.32063 -0.31632 0.00591 0.03865 0.04922 0.07532 0.08334 0.09469 0.11566 0.12157 0.12838 0.13317 0.13945 0.15537 0.15975 0.16263 0.17261 0.17968 0.18892 0.19531 0.20679 0.21463 0.22362 0.22799 0.24052 0.24713 0.25507 0.26223 0.26954 0.28280 0.28371 0.29467 0.30262 0.32673 0.33234 0.36523 0.38033 0.43913 0.48604 0.50891 0.51555 0.53011 0.54215 0.56594 0.58540 0.58687 0.59877 0.61099 0.63807 0.64166 0.90235 0.94544 0.94628 0.96124 0.97469 0.97724 0.99244 1.00468 1.01156 1.01581 1.02691 1.04053 1.07083 1.07603 1.08617 1.09715 1.10600 1.11531 1.22445 1.23919 1.25748 1.28001 1.28301 1.29118 1.29713 1.30438 1.32579 1.33221 1.36052 1.37150 1.39195 1.40018 1.41654 1.42571 1.45010 1.49723 1.53230 1.55846 1.59574 1.61363 1.62533 1.62942 1.70285 1.74384 1.75433 1.77496 1.78120 1.79277 2.01826 2.02372 2.03148 2.03882 2.05210 2.07188 2.24477 2.27441 2.30753 2.33844 2.35605 2.38167 2.48266 2.56084 2.56294 2.58487 2.59637 2.61419 2.69373 2.70174 2.72728 2.75033 2.77194 2.78432 3.07417 3.08071 3.09329 3.10173 3.10603 3.11005 3.12087 3.12300 3.15088 3.16173 3.16990 3.18524 3.29154 3.29746 3.31518 3.32528 3.33335 3.34465 3.64640 3.67746 3.69801 3.70661 3.73243 3.74897 3.88392 3.89362 3.90077 3.90176 3.91382 3.92181 4.93964 4.98197 4.99157 4.99594 5.00648 5.02140 5.32552 5.37795 5.38973 5.40354 5.41222 5.45758 5.63795 5.65505 5.65896 5.66207 5.66545 5.69834 49.86102 49.87398 49.88097 49.90768 49.91342 49.93458 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 -0.782646 0.453393 0.332627 0.433680 0.436564 0.318112 -0.728101 0.309974 -0.758526 0.444965 0.412545 0.317987 -0.747853 0.314306 -0.760586 0.321385 -0.735952 0.418126 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.003374 -0.005582 0.004426 0.003017 -0.005521 0.000286 0.00000 -8.25264701e-01 8.49526461e-01 1.17154546e+00 6.56905396e+01 1.13306771e+00 6.49563556e+01 -6.39897095e-02 -1.04080302e+00 5.97962994e+01 -0.0011 0.0004 0.0010 4.8935 11.6840 13.8914 24.9163 34.8456 37.6024 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 22.4158 31.6069 37.3343 61.1444 67.5684 124.6632 137.6715 177.0019 188.6719 211.6813 214.9568 228.6054 238.8645 243.5603 263.9428 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0.441542e+08 7.644972 17.603198 0.759035e+06 5.880262 13.539803 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0976 2.1593 2.9778 4.2343 -53.1517 -37.8811 -39.3365 0.9949 -2.4774 -1.8745 -9.6952 5.5753 4.1199 0.9949 -2.4774 -1.8745 -75.2057 25.5760 11.5996 4.2177 37.5175 47.5008 -2.6938 -17.1398 -9.1022 -18.8180 -1366.5358 -586.0814 -122.9240 31.2352 -9.2410 -46.1621 19.6384 16.7036 -10.4606 -222.6061 -211.5684 -114.2857 -36.0248 -17.4974 6.4996 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8748955 2.609E-9 9.372E-6 0.1447575 0.1608482 -458.7140474 -458.7131032 -458.7740551 -4.28871,5.1308958,-0.8421859,-0.9426546,-4.5140671,-1.0786488 C01 [X(H12O6)] 1.4184383 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3-Jul-2019 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:-1.2296,-1.2033,-.7171;-.9263,-1.3745,.2089;-1.2671,-2.0621,-1.1557;1.3627,1.3625,-.6697;.5374,-1.1724,1.8559;-.4886,1.5533,-1.9929;-3.2994,.639,-1.0762;-2.8339,1.3832,-1.4763;2.1408,-.4636,1.8299;2.1273,.265,1.1655;-2.6032,-.034,-.9362;2.7606,-1.1144,1.4781;-.3577,-1.5859,1.8222;-.8987,-1.0727,2.4351;1.9992,1.6091,.0411;2.8403,1.7534,-.4093;.1803,.8668,-1.8765;-.3068,.1056,-1.4902; 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 CONF61 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 30 277.0114059581 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) -0.0125483080 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989294 0.000000 0.964981 1.565537 0.000000 3.647713 3.674607 4.345054 0.000000 3.121482 2.212712 3.621814 3.672229 0.000000 3.126625 3.689374 3.791782 2.283508 4.826502 0.000000 2.794186 3.367128 3.381232 4.735390 5.157511 3.094691 0.000000 3.136939 3.752843 3.798368 4.273435 5.385207 2.407553 0.964683 0.000000 4.288818 3.586729 4.804424 3.191868 1.753224 5.059155 6.265548 6.252123 0.000000 4.119370 3.595523 4.724967 2.270971 2.251715 4.298633 5.883408 5.730881 0.986087 0.000000 1.817145 2.433120 2.438499 4.213014 4.353758 2.847414 0.978454 1.534117 5.508283 5.184998 0.000000 4.555029 3.907900 4.904780 3.564022 2.255755 5.451727 6.806072 6.801811 0.965140 1.549715 5.980471 0.000000 2.711990 1.723664 3.149907 4.226444 0.986613 4.942395 4.690997 5.082129 2.738995 3.167378 3.880705 3.172426 0.000000 3.172184 2.246737 3.742755 4.547949 1.551702 5.164425 4.585081 5.007579 3.158420 3.543665 3.917902 3.782540 0.965193 0.000000 4.348601 4.181990 5.057552 0.985586 3.628588 3.214015 5.501411 5.070800 2.741445 1.757037 4.983735 3.172042 4.351506 4.617464 0.000000 5.039984 4.934935 5.655575 1.550513 4.358261 3.691827 6.275619 5.785546 3.227726 2.281200 5.753658 3.434056 5.134023 5.482489 0.964992 0.000000 2.759932 3.255220 3.345490 1.760693 4.268010 0.965522 3.577801 3.084164 4.398894 3.661516 3.072977 4.672878 4.470510 4.849230 2.745353 3.164571 0.000000 1.778385 2.336986 2.394325 2.245042 3.680001 1.543212 3.067877 2.831735 4.163864 3.606015 2.366406 4.439370 3.719727 4.140872 3.150163 3.713223 0.982739 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:1.3106,-.8538,.8834;.583,-1.4135,.5145;1.5278,-1.223,1.7481;-.8683,1.9108,-.0733;-1.4948,-1.7058,-.1879;1.4007,2.1501,.0207;3.3545,-.0829,-.8588;3.1758,.8587,-.9681;-2.8479,-.5923,-.1327;-2.4806,.3184,-.2222;2.6555,-.3918,-.2478;-3.2366,-.622,.7502;-.7163,-2.3117,-.1756;-.5302,-2.5063,-1.1025;-1.7633,1.9006,-.4859;-2.2657,2.5805,-.0206;.7366,1.8354,.6469;.9402,.8819,.7698; 1.7617478 1.0225870 0.7257184 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= 5.76D-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 -458.874895540730 -458.874895541 1 4.572843218086e+02 -1.638946085950e+03 4.457798161798e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT43.900S Fri Sep 30 02:55:19 2022 -19.12898 -19.12460 -19.12387 -19.12312 -19.12302 -19.11517 -1.02625 -1.01708 -1.01545 -1.00359 -0.99980 -0.99830 -0.53897 -0.53404 -0.53213 -0.53173 -0.52965 -0.52227 -0.43841 -0.42530 -0.40310 -0.39314 -0.38478 -0.37181 -0.32942 -0.32652 -0.32492 -0.32320 -0.32063 -0.31633 0.00591 0.03865 0.04922 0.07532 0.08334 0.09469 0.11566 0.12157 0.12838 0.13317 0.13945 0.15537 0.15975 0.16263 0.17261 0.17968 0.18892 0.19531 0.20679 0.21463 0.22362 0.22799 0.24052 0.24713 0.25507 0.26223 0.26954 0.28280 0.28371 0.29467 0.30262 0.32673 0.33234 0.36523 0.38033 0.43913 0.48604 0.50891 0.51555 0.53011 0.54215 0.56594 0.58540 0.58687 0.59877 0.61099 0.63807 0.64166 0.90235 0.94544 0.94628 0.96124 0.97469 0.97724 0.99244 1.00468 1.01156 1.01581 1.02691 1.04053 1.07083 1.07603 1.08617 1.09715 1.10600 1.11531 1.22445 1.23919 1.25748 1.28001 1.28301 1.29118 1.29713 1.30438 1.32579 1.33221 1.36052 1.37150 1.39195 1.40018 1.41654 1.42571 1.45010 1.49723 1.53230 1.55846 1.59574 1.61363 1.62533 1.62942 1.70285 1.74384 1.75433 1.77496 1.78120 1.79277 2.01826 2.02372 2.03148 2.03882 2.05210 2.07188 2.24477 2.27441 2.30753 2.33844 2.35605 2.38167 2.48266 2.56084 2.56294 2.58487 2.59637 2.61419 2.69373 2.70174 2.72728 2.75033 2.77194 2.78432 3.07417 3.08071 3.09329 3.10173 3.10603 3.11005 3.12087 3.12300 3.15088 3.16173 3.16990 3.18524 3.29154 3.29746 3.31518 3.32528 3.33335 3.34465 3.64640 3.67746 3.69801 3.70661 3.73243 3.74897 3.88392 3.89362 3.90077 3.90176 3.91382 3.92181 4.93964 4.98197 4.99157 4.99594 5.00648 5.02140 5.32552 5.37795 5.38973 5.40354 5.41222 5.45758 5.63795 5.65505 5.65896 5.66207 5.66545 5.69834 49.86102 49.87398 49.88097 49.90768 49.91342 49.93458 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 -0.782646 0.453393 0.332627 0.433680 0.436564 0.318112 -0.728102 0.309974 -0.758526 0.444965 0.412546 0.317987 -0.747854 0.314306 -0.760586 0.321385 -0.735952 0.418126 -0.00000 -2.0976 2.1593 2.9778 4.2343 -53.1517 -37.8811 -39.3365 0.9949 -2.4774 -1.8745 -9.6952 5.5753 4.1199 0.9949 -2.4774 -1.8745 -75.2057 25.5760 11.5996 4.2177 37.5175 47.5008 -2.6937 -17.1398 -9.1022 -18.8180 -1366.5356 -586.0814 -122.9240 31.2352 -9.2409 -46.1621 19.6384 16.7035 -10.4606 -222.6060 -211.5684 -114.2857 -36.0248 -17.4975 6.4996 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-035 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8748955 RMSD=3.987e-09 Dipole=1.4184394,-0.238247,-0.8405637 Quadrupole=-4.2887175,5.1308986,-0.842181,-0.9426544,-4.514068,-1.0786495 PG=C01 [X(H12O6)] 0 -1.2296140292 -1.2033463193 -0.7171007658 0 -0.9263077309 -1.3745278966 0.2088613083 0 -1.267076475 -2.0620671226 -1.1557167869 0 1.3626670851 1.3625150567 -0.6697339965 0 0.5374499473 -1.1723640762 1.8558696287 0 -0.4885925121 1.553266912 -1.992934819 0 -3.2994422795 0.6390248737 -1.0762025105 0 -2.8339066184 1.3831983002 -1.4763230814 0 2.1407954908 -0.4635612663 1.8298621495 0 2.127267984 0.2650483535 1.1655479346 0 -2.603198882 -0.0340449319 -0.9362205186 0 2.7605837085 -1.1143968511 1.4780524317 0 -0.357664378 -1.5859398819 1.8222331552 0 -0.8986512838 -1.0727465915 2.4350661669 0 1.9992357634 1.6091122485 0.0411460046 0 2.8403395053 1.7533745545 -0.4093445698 0 0.1802675826 0.8667584737 -1.8764637369 0 -0.3068024117 0.1055943886 -1.4902422292 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:-1.2296,-1.2033,-.7171;-.9263,-1.3745,.2089;-1.2671,-2.0621,-1.1557;1.3627,1.3625,-.6697;.5374,-1.1724,1.8559;-.4886,1.5533,-1.9929;-3.2994,.639,-1.0762;-2.8339,1.3832,-1.4763;2.1408,-.4636,1.8299;2.1273,.265,1.1655;-2.6032,-.034,-.9362;2.7606,-1.1144,1.4781;-.3577,-1.5859,1.8222;-.8987,-1.0727,2.4351;1.9992,1.6091,.0411;2.8403,1.7534,-.4093;.1803,.8668,-1.8765;-.3068,.1056,-1.4902; 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 CONF61 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 30 277.0114059581 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) -0.0125483080 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989294 0.000000 0.964981 1.565537 0.000000 3.647713 3.674607 4.345054 0.000000 3.121482 2.212712 3.621814 3.672229 0.000000 3.126625 3.689374 3.791782 2.283508 4.826502 0.000000 2.794186 3.367128 3.381232 4.735390 5.157511 3.094691 0.000000 3.136939 3.752843 3.798368 4.273435 5.385207 2.407553 0.964683 0.000000 4.288818 3.586729 4.804424 3.191868 1.753224 5.059155 6.265548 6.252123 0.000000 4.119370 3.595523 4.724967 2.270971 2.251715 4.298633 5.883408 5.730881 0.986087 0.000000 1.817145 2.433120 2.438499 4.213014 4.353758 2.847414 0.978454 1.534117 5.508283 5.184998 0.000000 4.555029 3.907900 4.904780 3.564022 2.255755 5.451727 6.806072 6.801811 0.965140 1.549715 5.980471 0.000000 2.711990 1.723664 3.149907 4.226444 0.986613 4.942395 4.690997 5.082129 2.738995 3.167378 3.880705 3.172426 0.000000 3.172184 2.246737 3.742755 4.547949 1.551702 5.164425 4.585081 5.007579 3.158420 3.543665 3.917902 3.782540 0.965193 0.000000 4.348601 4.181990 5.057552 0.985586 3.628588 3.214015 5.501411 5.070800 2.741445 1.757037 4.983735 3.172042 4.351506 4.617464 0.000000 5.039984 4.934935 5.655575 1.550513 4.358261 3.691827 6.275619 5.785546 3.227726 2.281200 5.753658 3.434056 5.134023 5.482489 0.964992 0.000000 2.759932 3.255220 3.345490 1.760693 4.268010 0.965522 3.577801 3.084164 4.398894 3.661516 3.072977 4.672878 4.470510 4.849230 2.745353 3.164571 0.000000 1.778385 2.336986 2.394325 2.245042 3.680001 1.543212 3.067877 2.831735 4.163864 3.606015 2.366406 4.439370 3.719727 4.140872 3.150163 3.713223 0.982739 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:1.3106,-.8538,.8834;.583,-1.4135,.5145;1.5278,-1.223,1.7481;-.8683,1.9108,-.0733;-1.4948,-1.7058,-.1879;1.4007,2.1501,.0207;3.3545,-.0829,-.8588;3.1758,.8587,-.9681;-2.8479,-.5923,-.1327;-2.4806,.3184,-.2222;2.6555,-.3918,-.2478;-3.2366,-.622,.7502;-.7163,-2.3117,-.1756;-.5302,-2.5063,-1.1025;-1.7633,1.9006,-.4859;-2.2657,2.5805,-.0206;.7366,1.8354,.6469;.9402,.8819,.7698; 1.7617478 1.0225870 0.7257184 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= 5.76D-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 -458.874895540730 -458.874895541 1 4.572843218086e+02 -1.638946085950e+03 4.457798161798e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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 7.7824 159.31 0.0132 0.000 30 31 0.65675 30 32 -0.23010 -458.588897555 2 Singlet-A 7.9527 155.90 0.0419 0.000 26 31 0.16989 27 31 -0.20492 28 31 -0.42757 29 31 0.45425 3 Singlet-A 7.9852 155.27 0.0229 0.000 26 31 -0.22790 27 31 0.17921 28 31 0.35548 29 31 0.49249 29 32 0.13992 4 Singlet-A 8.0687 153.66 0.0969 0.000 26 31 -0.13218 27 31 0.56339 28 31 -0.33612 28 32 -0.11534 29 33 0.11713 5 Singlet-A 8.1038 153.00 0.1724 0.000 25 31 0.10445 26 31 0.58749 27 31 0.23905 28 31 0.17778 28 32 0.13225 6 Singlet-A 8.1273 152.55 0.0974 0.000 25 31 0.67626 7 Singlet-A 8.8179 140.61 0.0091 0.000 30 31 0.23785 30 32 0.62687 30 33 -0.12880 30 34 0.14691 8 Singlet-A 8.9137 139.09 0.0157 0.000 27 33 0.10060 28 32 0.12297 29 31 -0.19813 29 32 0.60915 29 33 0.12580 9 Singlet-A 8.9871 137.96 0.0352 0.000 26 31 -0.13852 27 31 0.10033 28 32 0.61233 29 33 -0.17486 10 Singlet-A 9.0165 137.51 0.0112 0.000 26 32 -0.35685 27 32 0.48065 28 31 0.15636 28 33 -0.14791 29 33 0.22422 11 Singlet-A 9.0500 137.00 0.0052 0.000 24 31 -0.21643 26 31 -0.10903 26 32 0.46054 27 31 -0.12477 27 32 0.30337 27 33 -0.16413 28 33 0.10249 29 32 -0.11584 29 33 0.16336 12 Singlet-A 9.1869 134.96 0.0159 0.000 24 31 0.12235 25 32 -0.29863 27 32 -0.27222 27 33 0.15280 28 32 0.19335 28 33 -0.16174 29 32 -0.16131 29 33 0.40549 13 Singlet-A 9.2042 134.70 0.0034 0.000 25 32 0.57769 25 33 -0.23113 27 32 -0.10432 29 33 0.22219 14 Singlet-A 9.2319 134.30 0.0156 0.000 28 33 0.13258 30 32 0.12937 30 33 0.64757 30 36 0.11398 15 Singlet-A 9.2775 133.64 0.0166 0.000 24 31 0.11309 26 32 0.24914 27 32 0.19852 27 33 0.44361 28 33 -0.24152 29 32 -0.10608 29 33 -0.28222 16 Singlet-A 9.3152 133.10 0.0231 0.000 24 31 0.37047 25 32 -0.11465 25 33 -0.30107 25 34 0.12834 26 32 0.11309 26 33 -0.13206 27 33 -0.32120 28 33 -0.23427 29 33 -0.11371 17 Singlet-A 9.3217 133.01 0.0271 0.000 24 31 0.20361 25 32 -0.13287 25 33 -0.17594 26 33 -0.26594 27 33 0.24208 28 33 0.47205 30 33 -0.11249 18 Singlet-A 9.3709 132.31 0.0122 0.000 24 31 0.22120 25 31 0.10602 25 32 0.16929 25 33 0.40828 25 34 -0.19123 26 33 -0.39585 19 Singlet-A 9.4085 131.78 0.0037 0.000 24 31 0.40480 25 33 0.16633 26 32 0.10653 26 33 0.43895 28 33 0.19366 29 33 0.11864 20 Singlet-A 9.6764 128.13 0.0586 0.000 23 31 0.64292 25 33 -0.14553 PT1239.900S Fri Sep 30 02:58:13 2022 -19.12898 -19.12460 -19.12387 -19.12312 -19.12302 -19.11517 -1.02625 -1.01708 -1.01545 -1.00359 -0.99980 -0.99830 -0.53897 -0.53404 -0.53213 -0.53173 -0.52965 -0.52227 -0.43841 -0.42530 -0.40310 -0.39314 -0.38478 -0.37181 -0.32942 -0.32652 -0.32492 -0.32320 -0.32063 -0.31633 0.00591 0.03865 0.04922 0.07532 0.08334 0.09469 0.11566 0.12157 0.12838 0.13317 0.13945 0.15537 0.15975 0.16263 0.17261 0.17968 0.18892 0.19531 0.20679 0.21463 0.22362 0.22799 0.24052 0.24713 0.25507 0.26223 0.26954 0.28280 0.28371 0.29467 0.30262 0.32673 0.33234 0.36523 0.38033 0.43913 0.48604 0.50891 0.51555 0.53011 0.54215 0.56594 0.58540 0.58687 0.59877 0.61099 0.63807 0.64166 0.90235 0.94544 0.94628 0.96124 0.97469 0.97724 0.99244 1.00468 1.01156 1.01581 1.02691 1.04053 1.07083 1.07603 1.08617 1.09715 1.10600 1.11531 1.22445 1.23919 1.25748 1.28001 1.28301 1.29118 1.29713 1.30438 1.32579 1.33221 1.36052 1.37150 1.39195 1.40018 1.41654 1.42571 1.45010 1.49723 1.53230 1.55846 1.59574 1.61363 1.62533 1.62942 1.70285 1.74384 1.75433 1.77496 1.78120 1.79277 2.01826 2.02372 2.03148 2.03882 2.05210 2.07188 2.24477 2.27441 2.30753 2.33844 2.35605 2.38167 2.48266 2.56084 2.56294 2.58487 2.59637 2.61419 2.69373 2.70174 2.72728 2.75033 2.77194 2.78432 3.07417 3.08071 3.09329 3.10173 3.10603 3.11005 3.12087 3.12300 3.15088 3.16173 3.16990 3.18524 3.29154 3.29746 3.31518 3.32528 3.33335 3.34465 3.64640 3.67746 3.69801 3.70661 3.73243 3.74897 3.88392 3.89362 3.90077 3.90176 3.91382 3.92181 4.93964 4.98197 4.99157 4.99594 5.00648 5.02140 5.32552 5.37795 5.38973 5.40354 5.41222 5.45758 5.63795 5.65505 5.65896 5.66207 5.66545 5.69834 49.86102 49.87398 49.88097 49.90768 49.91342 49.93458 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 -0.782646 0.453393 0.332627 0.433680 0.436564 0.318112 -0.728102 0.309974 -0.758526 0.444965 0.412546 0.317987 -0.747854 0.314306 -0.760586 0.321385 -0.735952 0.418126 -0.00000 -2.0976 2.1593 2.9778 4.2343 -53.1517 -37.8811 -39.3365 0.9949 -2.4774 -1.8745 -9.6952 5.5753 4.1199 0.9949 -2.4774 -1.8745 -75.2057 25.5760 11.5996 4.2177 37.5175 47.5008 -2.6937 -17.1398 -9.1022 -18.8180 -1366.5356 -586.0814 -122.9240 31.2352 -9.2409 -46.1621 19.6384 16.7035 -10.4606 -222.6060 -211.5684 -114.2857 -36.0248 -17.4975 6.4996 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-035 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8748955 RMSD=3.987e-09 PG=C01 [X(H12O6)] 0 -1.2296140292 -1.2033463193 -0.7171007658 0 -0.9263077309 -1.3745278966 0.2088613083 0 -1.267076475 -2.0620671226 -1.1557167869 0 1.3626670851 1.3625150567 -0.6697339965 0 0.5374499473 -1.1723640762 1.8558696287 0 -0.4885925121 1.553266912 -1.992934819 0 -3.2994422795 0.6390248737 -1.0762025105 0 -2.8339066184 1.3831983002 -1.4763230814 0 2.1407954908 -0.4635612663 1.8298621495 0 2.127267984 0.2650483535 1.1655479346 0 -2.603198882 -0.0340449319 -0.9362205186 0 2.7605837085 -1.1143968511 1.4780524317 0 -0.357664378 -1.5859398819 1.8222331552 0 -0.8986512838 -1.0727465915 2.4350661669 0 1.9992357634 1.6091122485 0.0411460046 0 2.8403395053 1.7533745545 -0.4093445698 0 0.1802675826 0.8667584737 -1.8764637369 0 -0.3068024117 0.1055943886 -1.4902422292 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:-1.2296,-1.2033,-.7171;-.9263,-1.3745,.2089;-1.2671,-2.0621,-1.1557;1.3627,1.3625,-.6697;.5374,-1.1724,1.8559;-.4886,1.5533,-1.9929;-3.2994,.639,-1.0762;-2.8339,1.3832,-1.4763;2.1408,-.4636,1.8299;2.1273,.265,1.1655;-2.6032,-.034,-.9362;2.7606,-1.1144,1.4781;-.3577,-1.5859,1.8222;-.8987,-1.0727,2.4351;1.9992,1.6091,.0411;2.8403,1.7534,-.4093;.1803,.8668,-1.8765;-.3068,.1056,-1.4902; 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 CONF61 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 30 277.0114059581 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) -0.0125483080 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989294 0.000000 0.964981 1.565537 0.000000 3.647713 3.674607 4.345054 0.000000 3.121482 2.212712 3.621814 3.672229 0.000000 3.126625 3.689374 3.791782 2.283508 4.826502 0.000000 2.794186 3.367128 3.381232 4.735390 5.157511 3.094691 0.000000 3.136939 3.752843 3.798368 4.273435 5.385207 2.407553 0.964683 0.000000 4.288818 3.586729 4.804424 3.191868 1.753224 5.059155 6.265548 6.252123 0.000000 4.119370 3.595523 4.724967 2.270971 2.251715 4.298633 5.883408 5.730881 0.986087 0.000000 1.817145 2.433120 2.438499 4.213014 4.353758 2.847414 0.978454 1.534117 5.508283 5.184998 0.000000 4.555029 3.907900 4.904780 3.564022 2.255755 5.451727 6.806072 6.801811 0.965140 1.549715 5.980471 0.000000 2.711990 1.723664 3.149907 4.226444 0.986613 4.942395 4.690997 5.082129 2.738995 3.167378 3.880705 3.172426 0.000000 3.172184 2.246737 3.742755 4.547949 1.551702 5.164425 4.585081 5.007579 3.158420 3.543665 3.917902 3.782540 0.965193 0.000000 4.348601 4.181990 5.057552 0.985586 3.628588 3.214015 5.501411 5.070800 2.741445 1.757037 4.983735 3.172042 4.351506 4.617464 0.000000 5.039984 4.934935 5.655575 1.550513 4.358261 3.691827 6.275619 5.785546 3.227726 2.281200 5.753658 3.434056 5.134023 5.482489 0.964992 0.000000 2.759932 3.255220 3.345490 1.760693 4.268010 0.965522 3.577801 3.084164 4.398894 3.661516 3.072977 4.672878 4.470510 4.849230 2.745353 3.164571 0.000000 1.778385 2.336986 2.394325 2.245042 3.680001 1.543212 3.067877 2.831735 4.163864 3.606015 2.366406 4.439370 3.719727 4.140872 3.150163 3.713223 0.982739 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:1.3106,-.8538,.8834;.583,-1.4135,.5145;1.5278,-1.223,1.7481;-.8683,1.9108,-.0733;-1.4948,-1.7058,-.1879;1.4007,2.1501,.0207;3.3545,-.0829,-.8588;3.1758,.8587,-.9681;-2.8479,-.5923,-.1327;-2.4806,.3184,-.2222;2.6555,-.3918,-.2478;-3.2366,-.622,.7502;-.7163,-2.3117,-.1756;-.5302,-2.5063,-1.1025;-1.7633,1.9006,-.4859;-2.2657,2.5805,-.0206;.7366,1.8354,.6469;.9402,.8819,.7698; 1.7617478 1.0225870 0.7257184 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= 3.74D-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 -458.879559482771 -458.891007487331 -0.011448004560 -458.891059209992 -0.000051722661 -458.891069662169 -0.000010452177 -458.891076118305 -0.000006456136 -458.891076155929 -0.000000037624 -458.891076173471 -0.000000017542 -458.891076173592 -0.000000000121 -458.891076174 8 4.572446654673e+02 -1.639055561417e+03 4.459127673553e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT465.400S Fri Sep 30 02:59:19 2022 -19.12872 -19.12446 -19.12365 -19.12290 -19.12280 -19.11531 -1.02540 -1.01618 -1.01446 -1.00254 -0.99876 -0.99726 -0.53804 -0.53300 -0.53104 -0.53067 -0.52857 -0.52115 -0.43845 -0.42542 -0.40332 -0.39338 -0.38509 -0.37208 -0.32974 -0.32680 -0.32522 -0.32341 -0.32096 -0.31693 0.00469 0.03736 0.04764 0.07338 0.08149 0.09315 0.11444 0.12085 0.12727 0.13241 0.13889 0.15376 0.15871 0.16157 0.17066 0.17774 0.18619 0.19359 0.20408 0.21114 0.22131 0.22514 0.23773 0.24414 0.25205 0.25789 0.26578 0.27903 0.28072 0.29228 0.29873 0.31938 0.32030 0.35013 0.36468 0.41666 0.46795 0.48758 0.49617 0.50802 0.51850 0.52008 0.53112 0.54623 0.55288 0.56612 0.58544 0.58674 0.61031 0.61732 0.63211 0.64819 0.65997 0.67749 0.69214 0.70899 0.73871 0.74586 0.76496 0.77391 0.77964 0.79342 0.81049 0.82398 0.83118 0.83586 0.85042 0.85774 0.86739 0.87690 0.88304 0.89687 0.92153 0.93269 0.93558 0.94306 0.96821 0.98550 0.99235 0.99883 1.01856 1.03027 1.03948 1.04502 1.04699 1.05762 1.08083 1.08711 1.09099 1.10616 1.11559 1.12385 1.14008 1.15203 1.16713 1.16962 1.17926 1.20153 1.21791 1.23478 1.24119 1.26877 1.27239 1.29080 1.30517 1.32569 1.33778 1.34531 1.37326 1.39748 1.41369 1.47251 1.48852 1.52077 1.54645 1.55090 1.55559 1.57284 1.58428 1.59809 1.61130 1.63205 1.65614 1.65965 1.70486 1.76151 1.81152 1.84009 1.85193 1.88188 1.92581 2.03171 2.07228 2.20828 2.21309 2.23282 2.24490 2.39087 2.65457 2.66271 2.69662 2.71554 2.74590 2.76388 2.77375 2.77628 2.79764 2.84330 2.85690 2.90307 3.03857 3.09573 3.11281 3.12620 3.13768 3.15752 3.17365 3.17993 3.19284 3.24455 3.26076 3.28231 3.28798 3.30753 3.34412 3.36637 3.37483 3.38043 3.39839 3.41191 3.42916 3.44332 3.46081 3.46218 3.48748 3.50681 3.51539 3.56167 3.57960 3.60578 3.77856 3.80028 3.81287 3.82288 3.83149 3.91825 3.97228 3.99969 4.00791 4.02158 4.02337 4.03847 4.12043 4.14521 4.18041 4.21384 4.23072 4.25343 4.26671 4.29199 4.31679 4.32602 4.34619 4.40048 4.61965 4.62484 4.63731 4.65236 4.66316 4.67512 4.81240 4.82845 4.83461 4.85893 4.86566 4.91333 4.99886 5.02249 5.04870 5.06557 5.08875 5.09575 5.13262 5.13575 5.13949 5.15173 5.17042 5.19239 5.26161 5.26717 5.27838 5.28523 5.28988 5.31344 5.33395 5.36174 5.37262 5.39729 5.42399 5.43071 5.43385 5.44692 5.45674 5.46213 5.46629 5.49230 5.56069 5.57300 5.57767 5.58349 5.58408 5.58688 5.60011 5.63944 5.65976 5.68648 5.69691 5.71061 5.76769 5.77907 5.79212 5.81647 5.90372 5.95779 6.91251 6.93545 6.97327 6.97683 6.98862 6.99042 6.99928 7.00803 7.02949 7.04771 7.07196 7.11332 14.32396 14.34494 14.38232 14.38678 14.38903 14.39070 14.39394 14.39901 14.40097 14.40172 14.41140 14.41330 14.42781 14.43474 14.44345 14.44830 14.45157 14.50506 14.63556 14.65986 14.66315 14.66613 14.67226 14.69097 15.05598 15.05855 15.06376 15.06509 15.07344 15.09236 49.99417 50.00397 50.00803 50.00958 50.01383 50.05698 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 -0.780742 0.503024 0.287460 0.499474 0.503282 0.304625 -0.789179 0.308977 -0.803698 0.506470 0.477920 0.297505 -0.796358 0.291840 -0.801599 0.299789 -0.801183 0.492392 -0.00000 -2.0320 1.9919 2.8581 4.0330 -52.1507 -37.3908 -38.9267 0.8184 -2.4216 -1.8443 -9.3280 5.4319 3.8960 0.8184 -2.4216 -1.8443 -71.7250 24.5104 11.3141 4.1056 35.4516 44.9030 -2.5092 -16.7811 -8.6285 -18.1044 -1342.0570 -581.0993 -121.4021 27.9137 -12.4463 -45.0020 19.3044 16.4825 -10.1304 -221.4892 -208.0988 -112.8989 -34.9439 -17.3047 5.6909 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-035 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8910762 RMSD=9.603e-09 Dipole=1.3561344,-0.2516415,-0.7843628 Quadrupole=-4.0500191,4.9641223,-0.9141032,-0.836066,-4.3756955,-1.0504461 PG=C01 [X(H12O6)] 0 -1.2296140292 -1.2033463193 -0.7171007658 0 -0.9263077309 -1.3745278966 0.2088613083 0 -1.267076475 -2.0620671226 -1.1557167869 0 1.3626670851 1.3625150567 -0.6697339965 0 0.5374499473 -1.1723640762 1.8558696287 0 -0.4885925121 1.553266912 -1.992934819 0 -3.2994422795 0.6390248737 -1.0762025105 0 -2.8339066184 1.3831983002 -1.4763230814 0 2.1407954908 -0.4635612663 1.8298621495 0 2.127267984 0.2650483535 1.1655479346 0 -2.603198882 -0.0340449319 -0.9362205186 0 2.7605837085 -1.1143968511 1.4780524317 0 -0.357664378 -1.5859398819 1.8222331552 0 -0.8986512838 -1.0727465915 2.4350661669 0 1.9992357634 1.6091122485 0.0411460046 0 2.8403395053 1.7533745545 -0.4093445698 0 0.1802675826 0.8667584737 -1.8764637369 0 -0.3068024117 0.1055943886 -1.4902422292