Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization 6Agua-solo CONF52 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:-1.5822,-2.2109,-.3016;-1.6999,-1.515,-.9868;-1.5135,-3.0314,-.7998;1.5196,3.0313,.798;1.1522,-.9235,-.6483;-1.418,.5165,-1.4219;-1.0351,1.5403,-.0853;-1.1442,.9243,.6469;1.6636,.1582,2.0931;2.5746,-.0536,2.3196;-.0898,1.8068,-.03;1.4103,-.5165,1.4221;1.0422,-1.5409,.0825;.0972,-1.8079,.0249;1.5911,2.2101,.3015;1.7013,1.515,.9887;-1.6818,-.1573,-2.0897;-2.5981,.051,-2.2965; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212924/Gau-10771.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212924/" 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 CONF52 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 9 11 12 13 15 17 2 3 14 17 15 13 7 17 8 11 10 12 16 15 13 14 16 18 0.9837 0.9623 1.7577 1.7493 0.9623 0.963 1.7266 0.9846 0.9631 0.9837 0.9623 0.9846 1.7499 1.7601 1.7261 0.9837 0.9836 0.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 10 10 12 5 5 12 4 4 11 2 2 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 14 14 8 11 11 12 16 16 12 14 14 11 16 16 6 18 18 104.5429 94.6718 102.9156 100.6138 114.664 103.8453 104.6632 107.3866 96.1322 100.611 103.8455 114.2893 102.809 104.5306 94.4007 96.1055 107.0785 104.6396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 1 9 1 7 7 9 1 9 2 6 11 12 14 16 2 6 11 12 14 16 17 17 15 13 13 15 17 17 15 13 13 15 5 5 5 7 6 2 5 5 5 7 6 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.5179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.3514 179.5251 176.3491 174.6743 170.6857 183.6786 172.0942 188.0151 172.8748 185.8907 178.3803 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 3 3 3 3 14 14 6 6 8 8 8 8 11 11 10 10 16 16 10 10 12 12 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 13 13 13 13 15 15 15 15 5 12 5 12 6 18 6 18 4 16 4 16 2 18 2 18 5 14 5 14 4 11 4 11 -8.7745 98.3047 96.6384 -156.2823 -160.6637 92.4092 -57.3886 -164.3156 156.1626 -98.5316 -96.6613 8.6445 -8.403 99.6135 101.2376 -150.7459 -100.6597 149.8274 7.7054 -101.8075 -91.9966 164.9755 160.9755 57.9476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 286.2418619712 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= 3.16D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00228 0.00253 0.00265 0.00323 0.00396 0.00631 0.01152 0.01229 0.01457 0.01631 0.01791 0.01914 0.02120 0.02285 0.03696 0.04006 0.05243 0.05601 0.05640 0.06052 0.06248 0.06460 0.06765 0.06873 0.07485 0.07561 0.08080 0.08760 0.09124 0.10086 0.11331 0.11790 0.12254 0.14634 0.15993 0.48308 0.49485 0.49878 0.50125 0.50455 0.50903 0.54829 0.54904 0.54976 0.55014 0.55068 0.55562 -4.74601295e-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 1.85957 1.82382 3.38885 3.37936 1.82380 1.82511 3.33704 1.86178 1.82512 1.85899 1.82367 1.86180 3.37887 3.38883 3.33721 1.85901 1.85960 1.82366 1.83799 1.66733 1.90704 1.78953 2.05273 1.82071 1.83597 1.96721 1.66768 1.78967 1.82075 2.05245 1.90755 1.83813 1.66776 1.66770 1.96769 1.83608 2.94759 3.08901 3.12115 3.05431 3.06192 2.92038 3.24815 2.99575 3.24037 3.01398 3.20566 3.13155 -0.13032 1.80984 1.74755 -2.59548 -2.91295 1.48744 -0.99342 -2.87622 2.59508 -1.80985 -1.74819 0.13007 -0.16434 1.82156 1.79358 -2.50371 -1.82047 2.50467 0.16497 -1.79308 -1.48741 2.87546 2.91330 0.99300 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -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 0.00001 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 0.00002 0.00002 -0.00005 -0.00008 0.00003 0.00002 0.00027 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00007 -0.00003 0.00028 0.00001 0.00002 0.00002 -0.00010 0.00026 0.00032 0.00002 -0.00004 -0.00001 -0.00007 0.00018 0.00023 0.00004 -0.00003 0.00003 0.00029 -0.00013 0.00025 0.00021 0.00016 -0.00003 0.00006 0.00025 0.00016 -0.00015 -0.00001 0.00019 0.00003 -0.00012 -0.00006 -0.00021 0.00011 -0.00049 -0.00033 -0.00030 -0.00030 -0.00026 -0.00016 -0.00025 0.00030 0.00020 0.00075 0.00076 0.00081 0.00082 -0.00058 -0.00036 -0.00057 -0.00035 0.00000 0.00006 0.00021 0.00026 0.00039 0.00003 0.00023 -0.00012 0.00001 0.00000 -0.00014 -0.00013 0.00001 -0.00001 0.00016 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00021 0.00010 -0.00001 0.00001 -0.00000 0.00004 -0.00010 0.00002 -0.00009 0.00005 0.00004 0.00006 -0.00009 0.00002 -0.00010 0.00003 0.00007 0.00000 -0.00002 -0.00017 0.00002 -0.00012 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00004 -0.00012 0.00010 -0.00004 -0.00006 -0.00017 -0.00000 0.00003 -0.00006 0.00005 -0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00010 0.00001 0.00005 -0.00004 0.00001 -0.00010 0.00002 -0.00009 -0.00008 -0.00008 -0.00018 -0.00017 0.00005 0.00012 -0.00002 0.00005 0.00003 0.00002 -0.00019 -0.00021 0.00004 0.00001 0.00042 -0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00009 -0.00023 0.00037 0.00001 0.00003 0.00002 -0.00006 0.00016 0.00035 -0.00007 0.00001 0.00003 -0.00001 0.00009 0.00025 -0.00006 -0.00000 0.00010 0.00030 -0.00016 0.00008 0.00023 0.00004 -0.00006 0.00003 0.00023 0.00018 -0.00016 -0.00002 0.00023 -0.00009 -0.00003 -0.00010 -0.00027 -0.00005 -0.00050 -0.00030 -0.00036 -0.00024 -0.00030 -0.00017 -0.00023 0.00027 0.00020 0.00085 0.00078 0.00086 0.00079 -0.00057 -0.00047 -0.00055 -0.00044 -0.00008 -0.00002 0.00003 0.00009 0.00044 0.00015 0.00022 -0.00008 1.85961 1.82384 3.38867 3.37915 1.82383 1.82512 3.33746 1.86177 1.82513 1.85901 1.82369 1.86178 3.37877 3.38860 3.33759 1.85901 1.85963 1.82368 1.83793 1.66749 1.90739 1.78945 2.05274 1.82073 1.83596 1.96729 1.66793 1.78961 1.82075 2.05254 1.90784 1.83797 1.66784 1.66793 1.96772 1.83602 2.94762 3.08924 3.12133 3.05415 3.06191 2.92061 3.24807 2.99573 3.24026 3.01371 3.20561 3.13105 -0.13062 1.80948 1.74730 -2.59578 -2.91312 1.48721 -0.99316 -2.87601 2.59594 -1.80907 -1.74733 0.13085 -0.16491 1.82109 1.79303 -2.50415 -1.82055 2.50464 0.16500 -1.79299 -1.48697 2.87561 2.91352 0.99292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000007 0.001382 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.334260e-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 9 11 12 13 15 17 2 3 14 17 15 13 7 17 8 11 10 12 16 15 13 14 16 18 0.984 0.9651 1.7933 1.7883 0.9651 0.9658 1.7659 0.9852 0.9658 0.9837 0.965 0.9852 1.788 1.7933 1.766 0.9837 0.9841 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 10 10 12 5 5 12 4 4 11 2 2 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 14 14 8 11 11 12 16 16 12 14 14 11 16 16 6 18 18 105.3091 95.5311 109.2654 102.5324 117.613 104.3188 105.1934 112.7127 95.551 102.5405 104.3211 117.5965 109.2944 105.317 95.5557 95.5523 112.7401 105.1998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 1 9 1 7 7 9 1 2 6 11 12 14 16 2 6 11 12 14 17 17 15 13 13 15 17 17 15 13 13 5 5 5 7 6 2 5 5 5 7 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.8843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.987 178.8289 174.9993 175.4353 167.3254 186.1055 171.644 185.6594 172.6882 183.6709 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 3 3 3 3 14 14 6 6 8 8 8 8 11 11 10 10 16 16 10 10 12 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 13 13 13 13 15 15 15 5 12 5 12 6 18 6 18 4 16 4 16 2 18 2 18 5 14 5 14 4 11 4 -7.4666 103.6961 100.127 -148.7103 -166.8999 85.2239 -56.919 -164.7952 148.6873 -103.6965 -100.1638 7.4523 -9.4162 104.3675 102.7644 -143.4519 -104.3051 143.5068 9.4522 -102.736 -85.2225 164.752 166.92 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0137734635 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:-1.5822,-2.2109,-.3016;-1.6998,-1.515,-.9868;-1.5135,-3.0314,-.7998;1.5196,3.0313,.798;1.1522,-.9235,-.6483;-1.418,.5165,-1.4219;-1.0351,1.5403,-.0854;-1.1442,.9243,.6469;1.6636,.1582,2.0931;2.5746,-.0536,2.3196;-.0898,1.8068,-.03;1.4103,-.5165,1.4221;1.0422,-1.5409,.0825;.0972,-1.8079,.0249;1.5911,2.2101,.3015;1.7013,1.515,.9887;-1.6817,-.1573,-2.0897;-2.5981,.051,-2.2965; 0.000000 0.983669 0.000000 0.962340 1.539190 0.000000 6.189619 5.849735 6.964880 0.000000 3.042163 2.932372 3.401843 4.227002 0.000000 2.953175 2.096678 3.603355 4.458881 3.046044 0.000000 3.797124 3.254183 4.651913 3.087045 3.342471 1.726622 0.000000 3.304747 2.987997 4.228148 3.399706 3.219591 2.126366 0.963127 0.000000 4.677889 4.857797 5.351330 3.154828 2.991128 4.688314 3.733539 3.249972 0.000000 5.366902 5.598097 5.942295 3.597909 3.404173 5.501351 4.621083 4.193265 0.962269 0.000000 4.294590 3.813459 5.101797 2.185185 3.062656 2.316573 0.983726 1.532574 3.209368 4.010071 0.000000 3.846772 4.058726 4.450939 3.603987 2.125824 4.141936 3.533218 3.033597 0.984641 1.541158 3.123647 0.000000 2.735713 2.943310 3.087403 4.652439 0.962998 3.542494 3.719924 3.343129 2.704720 3.092713 3.535770 1.726146 0.000000 1.757692 2.082961 2.184429 5.102809 1.532454 3.129252 3.536237 3.064785 3.255205 3.805320 3.619971 2.311748 0.983700 0.000000 5.475274 5.134796 6.190686 0.962349 3.303637 3.859123 2.737734 3.042082 2.724932 3.188118 1.760078 2.953440 3.797237 4.295577 0.000000 5.131189 4.965043 5.848429 1.539024 2.987935 4.066737 2.939803 2.926223 1.749879 2.234808 2.081117 2.097548 3.254891 3.813618 0.983612 0.000000 2.724820 1.749340 3.154797 5.362308 3.270490 0.984619 2.705063 2.991288 5.365314 6.129342 3.261041 4.692875 3.748723 3.218808 4.693978 4.870131 0.000000 3.182471 2.230407 3.594126 5.950926 4.210846 1.540851 3.090344 3.397103 6.119020 6.933688 3.809412 5.497107 4.630980 4.013629 5.381485 5.605443 0.962214 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:-2.3901,1.2083,-.5552;-2.4566,.3048,-.1719;-3.0191,1.7323,-.0494;3.0227,-1.731,.0557;-.0096,.9295,1.3183;-1.4291,-1.4955,.1426;.0401,-1.7034,-.7402;.0152,-.9281,-1.3112;2.2873,1.2731,-.5667;2.9211,1.86,-.1425;.859,-1.5787,-.2096;1.4243,1.4928,-.1466;-.0366,1.705,.748;-.8566,1.5799,.2193;2.3961,-1.2047,.5621;2.459,-.3037,.1724;-2.2973,-1.279,.5535;-2.9266,-1.857,.1112; 1.9628531 1.1327123 0.8141042 -19.12327 -19.12317 -19.12283 -19.12281 -19.12194 -19.12188 -1.02777 -1.01968 -1.01893 -1.00469 -1.00403 -0.99678 -0.53882 -0.53648 -0.52919 -0.52787 -0.52600 -0.52447 -0.42657 -0.42578 -0.41333 -0.39937 -0.38916 -0.37974 -0.32815 -0.32480 -0.32344 -0.32269 -0.32030 -0.31768 0.00658 0.04302 0.05923 0.07133 0.07989 0.08440 0.12104 0.12386 0.12787 0.14020 0.14637 0.15224 0.16269 0.17508 0.17832 0.17996 0.18541 0.19584 0.21998 0.22261 0.23539 0.23579 0.24244 0.24725 0.25941 0.26455 0.26701 0.27807 0.29029 0.30029 0.33735 0.37354 0.37636 0.39398 0.41307 0.43961 0.50653 0.51313 0.51906 0.52672 0.53087 0.56065 0.58324 0.58450 0.61275 0.61582 0.62829 0.69651 0.90094 0.94163 0.94429 0.95594 0.95639 0.99163 1.00004 1.00124 1.00949 1.01539 1.04338 1.05082 1.08559 1.09004 1.09235 1.11171 1.11886 1.14687 1.22801 1.22867 1.25146 1.25444 1.27213 1.30217 1.31415 1.31527 1.36114 1.36194 1.37577 1.38196 1.40418 1.42443 1.44332 1.44567 1.45142 1.47755 1.57857 1.57906 1.60734 1.61270 1.65288 1.67486 1.71045 1.71061 1.76191 1.77003 1.79388 1.80129 2.00755 2.01442 2.03519 2.04125 2.07699 2.07814 2.28207 2.29168 2.31865 2.36492 2.36739 2.41822 2.56657 2.59751 2.63772 2.65098 2.65533 2.66584 2.71819 2.72473 2.74736 2.75539 2.79384 2.79496 3.06451 3.07287 3.08252 3.09758 3.10860 3.11230 3.11850 3.13383 3.15700 3.15826 3.18243 3.19140 3.29789 3.30817 3.31420 3.34235 3.35374 3.36213 3.67436 3.67911 3.70942 3.72826 3.75131 3.75343 3.90083 3.90823 3.91479 3.91939 3.92912 3.94159 4.98219 5.00141 5.01153 5.01572 5.01801 5.04034 5.37748 5.38862 5.39736 5.41683 5.42788 5.43278 5.65157 5.66668 5.66916 5.67758 5.69583 5.69768 49.86701 49.87658 49.88127 49.91070 49.91854 49.95698 1-A. 0.0055 0.0124 -0.0326 0.0353 -24.8166 -43.3732 -47.7676 1.0348 -0.9159 5.1792 13.8359 -4.7207 -9.1152 1.0348 -0.9159 5.1792 0.1212 0.1151 0.0472 0.2449 0.2715 -0.5631 -0.1584 -0.0661 -0.2419 -0.3452 -682.1942 -538.1918 -139.5897 6.2054 -19.6807 7.3173 -14.1310 0.1758 11.7181 -124.7399 -233.6015 -141.3094 58.5514 -0.5458 1.2792 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:-1.5997,-2.2334,-.3152;-1.7504,-1.5736,-1.0295;-1.6242,-3.0931,-.7531;1.6231,3.0929,.7555;1.1593,-.861,-.6683;-1.4708,.4861,-1.4644;-1.0424,1.4751,-.0656;-1.1606,.8603,.6698;1.736,.1749,2.1462;2.622,-.0895,2.4228;-.1081,1.7724,.0136;1.4698,-.4863,1.4661;1.0411,-1.4755,.0673;.1066,-1.7726,-.0115;1.5981,2.2331,.3178;1.7491,1.5733,1.0321;-1.7368,-.1754,-2.1444;-2.6224,.089,-2.4219; 0.000000 0.984043 0.000000 0.965123 1.549615 0.000000 6.316852 6.028536 7.147595 0.000000 3.101668 3.017464 3.569001 4.227944 0.000000 2.955165 2.123563 3.652408 4.614786 3.060434 0.000000 3.758435 3.274853 4.656137 3.224405 3.266222 1.765883 0.000000 3.276299 3.026432 4.227197 3.569457 3.183610 2.188904 0.965813 0.000000 4.794285 5.029659 5.511539 3.234458 3.053982 4.839148 3.781854 3.322624 0.000000 5.469490 5.765307 6.094131 3.728953 3.505580 5.673864 4.697642 4.275837 0.965046 0.000000 4.287190 3.870568 5.153669 2.300235 3.001039 2.386717 0.983735 1.539638 3.240512 4.089513 0.000000 3.955597 4.216605 4.614431 3.652324 2.189094 4.263878 3.536167 3.060447 0.985225 1.549304 3.114718 0.000000 2.773880 3.000901 3.223925 4.656498 0.965809 3.536114 3.614546 3.265965 2.743786 3.157267 3.445706 1.765977 0.000000 1.793304 2.127079 2.299893 5.153758 1.539667 3.114607 3.445368 3.000346 3.332174 3.884046 3.551619 2.386626 0.983745 0.000000 5.529620 5.245868 6.316588 0.965111 3.276948 3.955639 2.773848 3.101483 2.756534 3.297526 1.793293 2.954745 3.758612 4.287056 0.000000 5.245989 5.138049 6.028396 1.549698 3.027339 4.216924 3.001179 3.017575 1.788018 2.336838 2.127431 2.123318 3.275264 3.870635 0.984057 0.000000 2.756809 1.788282 3.234362 5.511832 3.322111 0.985209 2.743635 3.053583 5.531008 6.313878 3.332227 4.838806 3.781359 3.240063 4.794279 5.029828 0.000000 3.298187 2.337400 3.729254 6.094549 4.275442 1.549350 3.157440 3.505762 6.314322 7.141868 3.884235 5.673920 4.697405 4.089384 5.469546 5.765658 0.965037 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:-2.3877,1.286,-.5376;-2.5342,.3881,-.1627;-3.0571,1.8463,-.126;3.0575,-1.8463,.1258;.0382,.8503,1.3453;-1.5417,-1.4676,.1216;-.0305,-1.6314,-.777;-.0386,-.8503,-1.345;2.4064,1.251,-.5409;3.0369,1.8719,-.1558;.8106,-1.5565,-.2723;1.5417,1.4674,-.1213;.0302,1.6313,.7772;-.8106,1.5562,.2721;2.3879,-1.286,.537;2.5345,-.388,.1622;-2.4063,-1.2508,.5413;-3.0369,-1.8721,.1572; 1.9826550 1.0844533 0.7931381 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= 4.03D-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 2.16338342e-03 4.86019770e-03 -1.28431522e-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 -0.000202150 -0.000081384 0.002585520 -0.000309316 0.001608943 -0.001488954 -0.000450536 -0.003245439 -0.000889498 0.000449520 0.003246493 0.000871592 0.000997793 0.001784515 -0.002597266 0.000798509 0.001719971 0.001201733 -0.000905212 0.000965462 -0.001549410 -0.000957763 -0.001691639 0.002501275 -0.000974525 0.001877148 0.001432860 0.002784581 -0.000585960 0.001624151 0.001251451 0.000731197 0.000022447 -0.000786520 -0.001743500 -0.001225640 0.001026623 -0.000994025 0.001627778 -0.001385656 -0.000773713 -0.000006642 0.000206729 0.000066926 -0.002586746 0.000279351 -0.001625398 0.001500749 0.001047210 -0.001857955 -0.001404036 -0.002870088 0.000598357 -0.001619914 0.003246493 0.001527524 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.873506711182 -458.873510276924 -0.000003565742 -458.873510252037 0.000000024887 -458.873510335166 -0.000000083128 -458.873510335835 -0.000000000669 -458.873510335901 -0.000000000066 -458.873510335909 -0.000000000008 -458.873510336 7 4.572852172994e+02 -1.652101379973e+03 4.524788465367e+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) PT3844.300S Fri Sep 30 02:45:38 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 -0.753342 0.434823 0.318825 0.318540 0.314863 0.431445 -0.732774 0.315124 -0.761152 0.320570 0.425784 0.431558 -0.732819 0.426482 -0.751989 0.434123 -0.760140 0.320079 -0.00000 -19.12387 -19.12386 -19.12369 -19.12369 -19.12293 -19.12292 -1.02472 -1.01741 -1.01655 -1.00421 -1.00357 -0.99714 -0.54102 -0.53751 -0.52995 -0.52757 -0.52454 -0.52282 -0.42541 -0.42268 -0.41264 -0.39586 -0.38787 -0.37717 -0.32889 -0.32505 -0.32358 -0.32308 -0.32136 -0.31762 0.00612 0.04185 0.05854 0.07111 0.07867 0.08234 0.12249 0.12366 0.12681 0.14102 0.14575 0.15247 0.16187 0.17145 0.17244 0.18168 0.18265 0.19658 0.21678 0.21877 0.22778 0.23187 0.23840 0.24181 0.25902 0.26318 0.26602 0.28461 0.28630 0.28985 0.32712 0.35950 0.36168 0.38897 0.39036 0.43592 0.50454 0.50937 0.51726 0.52110 0.52684 0.56408 0.58203 0.58537 0.60350 0.61988 0.62094 0.68625 0.90525 0.94191 0.94458 0.96053 0.96554 0.98991 0.99315 0.99798 1.00533 1.01559 1.04699 1.04832 1.07909 1.08331 1.09008 1.10167 1.11679 1.14197 1.22667 1.23257 1.25232 1.25499 1.26372 1.28905 1.30217 1.31985 1.35333 1.36529 1.37377 1.37699 1.38841 1.41126 1.42595 1.44054 1.44663 1.46336 1.57725 1.57766 1.60189 1.60417 1.65937 1.66326 1.69946 1.70920 1.75799 1.75861 1.79381 1.79423 2.00811 2.01522 2.03402 2.03866 2.07403 2.07743 2.26200 2.27131 2.29998 2.33410 2.34612 2.38393 2.54975 2.56861 2.59259 2.59705 2.60928 2.61392 2.69882 2.70502 2.72026 2.73065 2.76713 2.77502 3.06300 3.06741 3.08478 3.09628 3.10579 3.10658 3.12080 3.13185 3.15291 3.15895 3.17904 3.18457 3.29885 3.30497 3.30999 3.32992 3.33891 3.35042 3.67707 3.68079 3.70484 3.71349 3.74069 3.74126 3.89512 3.89725 3.91129 3.91385 3.91733 3.92591 4.98056 4.99387 5.00101 5.00397 5.00878 5.04600 5.35234 5.37169 5.39245 5.40226 5.42180 5.43072 5.64652 5.64990 5.65566 5.66424 5.68503 5.69182 49.86244 49.86839 49.87128 49.90104 49.90639 49.94139 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 -0.745589 0.419344 0.323020 0.323050 0.314349 0.418619 -0.724514 0.314340 -0.747787 0.321864 0.420727 0.418653 -0.724543 0.420710 -0.745733 0.419418 -0.747821 0.321893 -0.00000 9.97347843e-05 -5.56011311e-04 9.80707937e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 -0.0014 0.0025 0.0029 -22.3499 -41.3677 -47.5607 0.3340 -0.0606 4.1533 14.7429 -4.2749 -10.4679 0.3340 -0.0606 4.1533 0.0120 -0.0147 0.0053 -0.0078 -0.0201 0.0252 0.0075 -0.0017 0.0139 0.0122 -676.1591 -511.3325 -140.3298 -1.3398 -4.6604 2.7846 -14.9119 1.0827 9.8313 -108.8063 -240.5088 -140.6657 50.5482 -1.7870 0.8836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8735103 1.522E-9 1.14E-5 3.1771601,0.6194539,-3.796614,3.2906686,7.4767581,5.0822211 C01 [X(H12O6)] 0.0005184 0.0004211 -0.0009137 0.000012488 -0.000003887 0.000023042 -0.000004043 0.000012569 -0.000015469 -0.000010967 -0.000007276 -0.000005876 0.000010379 0.000010870 0.000016112 0.000002344 0.000006677 -0.000000019 -0.000011244 -0.000006357 -0.000009710 0.000006070 0.000016536 0.000015949 -0.000004469 -0.000004355 -0.000001693 -0.000007941 -0.000006574 -0.000014047 0.000010320 0.000002102 -0.000004744 0.000018185 -0.000001666 0.000007208 0.000011233 0.000010229 0.000017732 -0.000012817 -0.000014518 -0.000007498 -0.000005669 0.000000068 -0.000007078 -0.000012246 0.000002041 -0.000037565 0.000000675 -0.000007720 0.000009646 0.000014012 -0.000010775 0.000005140 -0.000016312 0.000002035 0.000008871 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:-1.5997,-2.2334,-.3152;-1.7504,-1.5736,-1.0295;-1.6242,-3.0931,-.7532;1.6231,3.0929,.7555;1.1593,-.861,-.6683;-1.4708,.4861,-1.4644;-1.0424,1.4751,-.0656;-1.1606,.8603,.6698;1.736,.1749,2.1462;2.622,-.0895,2.4228;-.1081,1.7724,.0136;1.4698,-.4863,1.4661;1.0411,-1.4755,.0673;.1066,-1.7726,-.0115;1.5981,2.2331,.3178;1.7491,1.5733,1.0321;-1.7368,-.1754,-2.1444;-2.6224,.089,-2.4219; Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization 6Agua-solo CONF52 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:-1.5997,-2.2334,-.3152;-1.7504,-1.5736,-1.0295;-1.6242,-3.0931,-.7531;1.6231,3.0929,.7555;1.1593,-.861,-.6683;-1.4708,.4861,-1.4644;-1.0424,1.4751,-.0656;-1.1606,.8603,.6698;1.736,.1749,2.1462;2.622,-.0895,2.4228;-.1081,1.7724,.0136;1.4698,-.4863,1.4661;1.0411,-1.4755,.0673;.1066,-1.7726,-.0115;1.5981,2.2331,.3178;1.7491,1.5733,1.0321;-1.7368,-.1754,-2.1444;-2.6224,.089,-2.4219; Optimization 6Agua-solo CONF52 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/CONF52/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 9 11 12 13 15 17 2 3 14 17 15 13 7 17 8 11 10 12 16 15 13 14 16 18 0.984 0.9651 1.7933 1.7883 0.9651 0.9658 1.7659 0.9852 0.9658 0.9837 0.965 0.9852 1.788 1.7933 1.766 0.9837 0.9841 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 10 10 12 5 5 12 4 4 11 2 2 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 14 14 8 11 11 12 16 16 12 14 14 11 16 16 6 18 18 105.3091 95.5311 109.2654 102.5324 117.613 104.3188 105.1934 112.7127 95.551 102.5405 104.3211 117.5965 109.2944 105.317 95.5557 95.5523 112.7401 105.1998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 9 1 9 1 7 7 9 1 9 2 6 11 12 14 16 2 6 11 12 14 16 17 17 15 13 13 15 17 17 15 13 13 15 5 5 5 7 6 2 5 5 5 7 6 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.8843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.987 178.8289 174.9993 175.4353 167.3254 186.1055 171.644 185.6594 172.6882 183.6709 179.4246 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 3 3 3 3 14 14 6 6 8 8 8 8 11 11 10 10 16 16 10 10 12 12 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 15 15 15 15 17 17 17 17 13 13 13 13 15 15 15 15 5 12 5 12 6 18 6 18 4 16 4 16 2 18 2 18 5 14 5 14 4 11 4 11 -7.4666 103.6961 100.127 -148.7103 -166.8999 85.2239 -56.919 -164.7952 148.6873 -103.6965 -100.1638 7.4523 -9.4162 104.3675 102.7644 -143.4519 -104.3051 143.5068 9.4522 -102.736 -85.2225 164.752 166.92 56.8945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00079 0.00104 0.00143 0.00168 0.00222 0.00246 0.00479 0.00530 0.00559 0.00606 0.00649 0.00726 0.01098 0.01115 0.01202 0.01271 0.01280 0.01339 0.01521 0.01619 0.01729 0.01843 0.01934 0.01952 0.02043 0.02128 0.02303 0.02329 0.02554 0.02630 0.06315 0.06375 0.06405 0.06953 0.07444 0.07552 0.42862 0.45113 0.45570 0.45589 0.46125 0.46277 0.52532 0.52546 0.52667 0.52671 0.52692 0.52698 Angle between quadratic step and forces= 51.78 degrees. 1 2 0.00116367 0.00000068 0.00000051 0.00000017 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 1.85957 1.82382 3.38885 3.37936 1.82380 1.82511 3.33704 1.86178 1.82512 1.85899 1.82367 1.86180 3.37887 3.38883 3.33721 1.85901 1.85960 1.82366 1.83799 1.66733 1.90704 1.78953 2.05273 1.82071 1.83597 1.96721 1.66768 1.78967 1.82075 2.05245 1.90755 1.83813 1.66776 1.66770 1.96769 1.83608 2.94759 3.08901 3.12115 3.05431 3.06192 2.92038 3.24815 2.99575 3.24037 3.01398 3.20566 3.13155 -0.13032 1.80984 1.74755 -2.59548 -2.91295 1.48744 -0.99342 -2.87622 2.59508 -1.80985 -1.74819 0.13007 -0.16434 1.82156 1.79358 -2.50371 -1.82047 2.50467 0.16497 -1.79308 -1.48741 2.87546 2.91330 0.99300 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -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 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00002 -0.00052 -0.00080 0.00004 0.00001 0.00142 -0.00008 0.00000 0.00003 0.00001 -0.00011 -0.00030 -0.00050 0.00124 0.00001 0.00006 0.00003 -0.00004 -0.00016 0.00161 -0.00096 0.00085 0.00006 -0.00000 -0.00074 0.00087 -0.00110 0.00002 0.00113 0.00111 -0.00018 -0.00059 0.00085 -0.00122 -0.00012 0.00039 0.00012 -0.00005 -0.00038 -0.00011 0.00072 -0.00036 -0.00025 -0.00041 -0.00049 -0.00054 -0.00047 -0.00010 -0.00104 0.00012 -0.00083 -0.00082 -0.00094 0.00095 0.00083 0.00122 0.00105 0.00052 0.00035 -0.00046 -0.00155 -0.00068 -0.00176 0.00046 0.00080 -0.00017 0.00018 0.00092 -0.00008 0.00047 -0.00052 0.00009 0.00002 -0.00052 -0.00080 0.00004 0.00001 0.00142 -0.00008 0.00000 0.00003 0.00001 -0.00011 -0.00030 -0.00050 0.00124 0.00001 0.00006 0.00003 -0.00004 -0.00016 0.00161 -0.00096 0.00085 0.00006 -0.00000 -0.00074 0.00087 -0.00110 0.00002 0.00113 0.00111 -0.00018 -0.00059 0.00085 -0.00122 -0.00012 0.00039 0.00012 -0.00005 -0.00038 -0.00011 0.00072 -0.00035 -0.00025 -0.00041 -0.00049 -0.00054 -0.00047 -0.00010 -0.00104 0.00012 -0.00083 -0.00082 -0.00094 0.00095 0.00083 0.00122 0.00105 0.00052 0.00035 -0.00046 -0.00155 -0.00068 -0.00176 0.00046 0.00080 -0.00017 0.00018 0.00092 -0.00008 0.00047 -0.00052 1.85966 1.82384 3.38833 3.37856 1.82384 1.82512 3.33845 1.86169 1.82512 1.85902 1.82369 1.86169 3.37856 3.38833 3.33845 1.85902 1.85966 1.82369 1.83795 1.66717 1.90865 1.78857 2.05358 1.82077 1.83597 1.96647 1.66855 1.78857 1.82077 2.05358 1.90866 1.83795 1.66717 1.66855 1.96647 1.83597 2.94798 3.08912 3.12110 3.05393 3.06181 2.92110 3.24780 2.99551 3.23996 3.01349 3.20512 3.13108 -0.13041 1.80880 1.74767 -2.59631 -2.91377 1.48650 -0.99247 -2.87538 2.59631 -1.80880 -1.74767 0.13041 -0.16481 1.82001 1.79290 -2.50547 -1.82001 2.50547 0.16481 -1.79290 -1.48650 2.87539 2.91377 0.99247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000007 0.002973 0.001163 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.080163e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 283.4692424454 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) -0.0134520087 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.984043 0.000000 0.965123 1.549615 0.000000 6.316852 6.028536 7.147595 0.000000 3.101668 3.017464 3.569001 4.227944 0.000000 2.955165 2.123563 3.652408 4.614786 3.060434 0.000000 3.758435 3.274853 4.656137 3.224405 3.266222 1.765883 0.000000 3.276299 3.026432 4.227197 3.569457 3.183610 2.188904 0.965813 0.000000 4.794285 5.029659 5.511539 3.234458 3.053982 4.839148 3.781854 3.322624 0.000000 5.469490 5.765307 6.094131 3.728953 3.505580 5.673864 4.697642 4.275837 0.965046 0.000000 4.287190 3.870568 5.153669 2.300235 3.001039 2.386717 0.983735 1.539638 3.240512 4.089513 0.000000 3.955597 4.216605 4.614431 3.652324 2.189094 4.263878 3.536167 3.060447 0.985225 1.549304 3.114718 0.000000 2.773880 3.000901 3.223925 4.656498 0.965809 3.536114 3.614546 3.265965 2.743786 3.157267 3.445706 1.765977 0.000000 1.793304 2.127079 2.299893 5.153758 1.539667 3.114607 3.445368 3.000346 3.332174 3.884046 3.551619 2.386626 0.983745 0.000000 5.529620 5.245868 6.316588 0.965111 3.276948 3.955639 2.773848 3.101483 2.756534 3.297526 1.793293 2.954745 3.758612 4.287056 0.000000 5.245989 5.138049 6.028396 1.549698 3.027339 4.216924 3.001179 3.017575 1.788018 2.336838 2.127431 2.123318 3.275264 3.870635 0.984057 0.000000 2.756809 1.788282 3.234362 5.511832 3.322111 0.985209 2.743635 3.053583 5.531008 6.313878 3.332227 4.838806 3.781359 3.240063 4.794279 5.029828 0.000000 3.298187 2.337400 3.729254 6.094549 4.275442 1.549350 3.157440 3.505762 6.314322 7.141868 3.884235 5.673920 4.697405 4.089384 5.469546 5.765658 0.965037 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:-2.3877,1.286,-.5376;-2.5342,.3881,-.1627;-3.0571,1.8463,-.126;3.0575,-1.8463,.1258;.0382,.8503,1.3453;-1.5417,-1.4676,.1216;-.0305,-1.6314,-.777;-.0386,-.8503,-1.345;2.4064,1.251,-.5409;3.0369,1.8719,-.1558;.8106,-1.5565,-.2723;1.5417,1.4674,-.1213;.0302,1.6313,.7772;-.8106,1.5562,.2721;2.3879,-1.286,.537;2.5345,-.388,.1622;-2.4063,-1.2508,.5413;-3.0369,-1.8721,.1572; 1.9826550 1.0844533 0.7931381 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= 4.03D-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 -458.873510335910 -458.873510336 1 4.572852172978e+02 -1.652101379281e+03 4.524788458463e+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. 5477 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929604. 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= 2.61D+01 1.60D+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= 1.05D+00 2.14D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 9.33D-03 1.50D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.58D-05 6.41D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 3.53D-08 2.21D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 2.79D-11 9.36D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.36D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.121 -0.412 63.953 0.709 -1.314 59.349 63.253 -0.303 60.230 0.588 -1.395 54.828 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1531.700S Fri Sep 30 02:49:23 2022 -19.12387 -19.12386 -19.12369 -19.12369 -19.12293 -19.12292 -1.02472 -1.01741 -1.01655 -1.00421 -1.00357 -0.99714 -0.54102 -0.53751 -0.52995 -0.52757 -0.52454 -0.52282 -0.42541 -0.42268 -0.41264 -0.39586 -0.38787 -0.37717 -0.32889 -0.32505 -0.32358 -0.32308 -0.32136 -0.31762 0.00612 0.04185 0.05854 0.07111 0.07867 0.08234 0.12249 0.12366 0.12681 0.14102 0.14575 0.15247 0.16187 0.17145 0.17244 0.18168 0.18265 0.19658 0.21678 0.21877 0.22778 0.23187 0.23840 0.24181 0.25902 0.26318 0.26602 0.28461 0.28630 0.28985 0.32712 0.35950 0.36168 0.38897 0.39036 0.43592 0.50454 0.50937 0.51726 0.52110 0.52684 0.56408 0.58203 0.58537 0.60350 0.61988 0.62094 0.68625 0.90525 0.94191 0.94458 0.96053 0.96554 0.98991 0.99315 0.99798 1.00533 1.01559 1.04699 1.04832 1.07909 1.08331 1.09008 1.10167 1.11679 1.14197 1.22667 1.23257 1.25232 1.25499 1.26372 1.28905 1.30217 1.31985 1.35333 1.36529 1.37377 1.37699 1.38841 1.41126 1.42595 1.44054 1.44663 1.46336 1.57725 1.57766 1.60189 1.60417 1.65937 1.66326 1.69946 1.70920 1.75799 1.75861 1.79381 1.79423 2.00811 2.01522 2.03402 2.03866 2.07403 2.07743 2.26200 2.27131 2.29998 2.33410 2.34612 2.38393 2.54975 2.56861 2.59259 2.59705 2.60928 2.61392 2.69882 2.70502 2.72026 2.73065 2.76713 2.77502 3.06300 3.06741 3.08478 3.09628 3.10579 3.10658 3.12080 3.13185 3.15291 3.15895 3.17904 3.18457 3.29885 3.30497 3.30999 3.32992 3.33891 3.35042 3.67707 3.68079 3.70484 3.71349 3.74069 3.74126 3.89512 3.89725 3.91129 3.91385 3.91733 3.92591 4.98056 4.99387 5.00101 5.00397 5.00878 5.04600 5.35234 5.37169 5.39245 5.40226 5.42180 5.43072 5.64652 5.64990 5.65566 5.66424 5.68503 5.69182 49.86244 49.86839 49.87128 49.90104 49.90639 49.94139 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 -0.745589 0.419344 0.323020 0.323050 0.314349 0.418619 -0.724514 0.314340 -0.747787 0.321864 0.420727 0.418653 -0.724543 0.420710 -0.745733 0.419418 -0.747821 0.321893 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.003225 0.010553 -0.007270 0.010516 -0.003265 -0.007309 -0.00000 9.97442516e-05 -5.56010167e-04 9.80753466e-04 6.81209706e+01 -4.11765217e-01 6.39529805e+01 7.09351291e-01 -1.31418271e+00 5.93492869e+01 -0.0013 -0.0009 -0.0005 7.0657 15.4574 18.1235 38.3852 43.5840 51.8779 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 38.3851 43.5839 51.6031 55.8949 62.7047 73.1491 179.6310 183.3152 214.9260 215.1208 244.2530 247.3112 261.5562 264.4986 279.5011 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17.603198 0.664607e+06 5.822565 13.406950 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 -0.0014 0.0025 0.0029 -22.3499 -41.3677 -47.5607 0.3340 -0.0606 4.1533 14.7429 -4.2749 -10.4679 0.3340 -0.0606 4.1533 0.0120 -0.0147 0.0053 -0.0078 -0.0201 0.0252 0.0075 -0.0017 0.0139 0.0122 -676.1591 -511.3325 -140.3298 -1.3398 -4.6604 2.7846 -14.9119 1.0827 9.8313 -108.8063 -240.5088 -140.6657 50.5482 -1.7870 0.8836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8735103 3.074E-10 1.14E-5 0.1448418 0.160796 -458.7127144 -458.7117702 -458.771544 3.1771598,0.6194542,-3.796614,3.2906686,7.4767582,5.0822211 C01 [X(H12O6)] 0.0005184 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0.000016538 0.000015945 -0.000004469 -0.000004357 -0.000001689 -0.000007938 -0.000006575 -0.000014049 0.000010317 0.000002102 -0.000004744 0.000018186 -0.000001665 0.000007207 0.000011233 0.000010230 0.000017735 -0.000012823 -0.000014517 -0.000007501 -0.000005662 0.000000070 -0.000007078 -0.000012248 0.000002046 -0.000037564 0.000000676 -0.000007721 0.000009648 0.000014010 -0.000010775 0.000005143 -0.000016310 0.000002035 0.000008871 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:-1.5997,-2.2334,-.3152;-1.7504,-1.5736,-1.0295;-1.6242,-3.0931,-.7532;1.6231,3.0929,.7555;1.1593,-.861,-.6683;-1.4708,.4861,-1.4644;-1.0424,1.4751,-.0656;-1.1606,.8603,.6698;1.736,.1749,2.1462;2.622,-.0895,2.4228;-.1081,1.7724,.0136;1.4698,-.4863,1.4661;1.0411,-1.4755,.0673;.1066,-1.7726,-.0115;1.5981,2.2331,.3178;1.7491,1.5733,1.0321;-1.7368,-.1754,-2.1444;-2.6224,.089,-2.4219; Gaussian 16 30-Sep-2022 Gaussian 16 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:-1.5997,-2.2334,-.3152;-1.7504,-1.5736,-1.0295;-1.6242,-3.0931,-.7531;1.6231,3.0929,.7555;1.1593,-.861,-.6683;-1.4708,.4861,-1.4644;-1.0424,1.4751,-.0656;-1.1606,.8603,.6698;1.736,.1749,2.1462;2.622,-.0895,2.4228;-.1081,1.7724,.0136;1.4698,-.4863,1.4661;1.0411,-1.4755,.0673;.1066,-1.7726,-.0115;1.5981,2.2331,.3178;1.7491,1.5733,1.0321;-1.7368,-.1754,-2.1444;-2.6224,.089,-2.4219; 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 CONF52 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 30 283.4692424454 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) -0.0134520087 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.984043 0.000000 0.965123 1.549615 0.000000 6.316852 6.028536 7.147595 0.000000 3.101668 3.017464 3.569001 4.227944 0.000000 2.955165 2.123563 3.652408 4.614786 3.060434 0.000000 3.758435 3.274853 4.656137 3.224405 3.266222 1.765883 0.000000 3.276299 3.026432 4.227197 3.569457 3.183610 2.188904 0.965813 0.000000 4.794285 5.029659 5.511539 3.234458 3.053982 4.839148 3.781854 3.322624 0.000000 5.469490 5.765307 6.094131 3.728953 3.505580 5.673864 4.697642 4.275837 0.965046 0.000000 4.287190 3.870568 5.153669 2.300235 3.001039 2.386717 0.983735 1.539638 3.240512 4.089513 0.000000 3.955597 4.216605 4.614431 3.652324 2.189094 4.263878 3.536167 3.060447 0.985225 1.549304 3.114718 0.000000 2.773880 3.000901 3.223925 4.656498 0.965809 3.536114 3.614546 3.265965 2.743786 3.157267 3.445706 1.765977 0.000000 1.793304 2.127079 2.299893 5.153758 1.539667 3.114607 3.445368 3.000346 3.332174 3.884046 3.551619 2.386626 0.983745 0.000000 5.529620 5.245868 6.316588 0.965111 3.276948 3.955639 2.773848 3.101483 2.756534 3.297526 1.793293 2.954745 3.758612 4.287056 0.000000 5.245989 5.138049 6.028396 1.549698 3.027339 4.216924 3.001179 3.017575 1.788018 2.336838 2.127431 2.123318 3.275264 3.870635 0.984057 0.000000 2.756809 1.788282 3.234362 5.511832 3.322111 0.985209 2.743635 3.053583 5.531008 6.313878 3.332227 4.838806 3.781359 3.240063 4.794279 5.029828 0.000000 3.298187 2.337400 3.729254 6.094549 4.275442 1.549350 3.157440 3.505762 6.314322 7.141868 3.884235 5.673920 4.697405 4.089384 5.469546 5.765658 0.965037 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:-2.3877,1.286,-.5376;-2.5342,.3881,-.1627;-3.0571,1.8463,-.126;3.0575,-1.8463,.1258;.0382,.8503,1.3453;-1.5417,-1.4676,.1216;-.0305,-1.6314,-.777;-.0386,-.8503,-1.345;2.4064,1.251,-.5409;3.0369,1.8719,-.1558;.8106,-1.5565,-.2723;1.5417,1.4674,-.1213;.0302,1.6313,.7772;-.8106,1.5562,.2721;2.3879,-1.286,.537;2.5345,-.388,.1622;-2.4063,-1.2508,.5413;-3.0369,-1.8721,.1572; 1.9826550 1.0844533 0.7931381 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= 4.03D-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 -458.873510335905 -458.873510336 1 4.572852172991e+02 -1.652101379321e+03 4.524788458846e+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. PT52.900S Fri Sep 30 02:49:30 2022 -19.12387 -19.12386 -19.12369 -19.12369 -19.12293 -19.12292 -1.02472 -1.01741 -1.01655 -1.00421 -1.00357 -0.99714 -0.54102 -0.53751 -0.52995 -0.52757 -0.52454 -0.52282 -0.42541 -0.42268 -0.41264 -0.39586 -0.38787 -0.37717 -0.32889 -0.32505 -0.32358 -0.32308 -0.32136 -0.31762 0.00612 0.04185 0.05854 0.07111 0.07867 0.08234 0.12249 0.12366 0.12681 0.14102 0.14575 0.15247 0.16187 0.17145 0.17244 0.18168 0.18265 0.19658 0.21678 0.21877 0.22778 0.23187 0.23840 0.24181 0.25902 0.26318 0.26602 0.28461 0.28630 0.28985 0.32712 0.35950 0.36168 0.38897 0.39036 0.43592 0.50454 0.50937 0.51726 0.52110 0.52684 0.56408 0.58203 0.58537 0.60350 0.61988 0.62094 0.68625 0.90525 0.94191 0.94458 0.96053 0.96554 0.98991 0.99315 0.99798 1.00533 1.01559 1.04699 1.04832 1.07909 1.08331 1.09008 1.10167 1.11679 1.14197 1.22667 1.23257 1.25232 1.25499 1.26372 1.28905 1.30217 1.31985 1.35333 1.36529 1.37377 1.37699 1.38841 1.41126 1.42595 1.44054 1.44663 1.46336 1.57725 1.57766 1.60189 1.60417 1.65937 1.66326 1.69946 1.70920 1.75799 1.75861 1.79381 1.79423 2.00811 2.01522 2.03402 2.03866 2.07403 2.07743 2.26200 2.27131 2.29998 2.33410 2.34612 2.38393 2.54975 2.56861 2.59259 2.59705 2.60928 2.61392 2.69882 2.70502 2.72026 2.73065 2.76713 2.77502 3.06300 3.06741 3.08478 3.09628 3.10579 3.10658 3.12080 3.13185 3.15291 3.15895 3.17904 3.18457 3.29885 3.30497 3.30999 3.32992 3.33891 3.35042 3.67707 3.68079 3.70484 3.71349 3.74069 3.74126 3.89512 3.89725 3.91129 3.91385 3.91733 3.92591 4.98056 4.99387 5.00101 5.00397 5.00878 5.04600 5.35234 5.37169 5.39245 5.40226 5.42180 5.43072 5.64652 5.64990 5.65566 5.66424 5.68503 5.69182 49.86244 49.86839 49.87128 49.90104 49.90639 49.94139 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 -0.745589 0.419344 0.323020 0.323050 0.314349 0.418619 -0.724514 0.314340 -0.747787 0.321864 0.420727 0.418653 -0.724543 0.420710 -0.745733 0.419418 -0.747821 0.321893 -0.00000 0.0003 -0.0014 0.0025 0.0029 -22.3499 -41.3677 -47.5607 0.3340 -0.0606 4.1533 14.7429 -4.2749 -10.4679 0.3340 -0.0606 4.1533 0.0120 -0.0147 0.0053 -0.0078 -0.0201 0.0252 0.0075 -0.0017 0.0139 0.0122 -676.1591 -511.3325 -140.3298 -1.3398 -4.6604 2.7846 -14.9119 1.0827 9.8313 -108.8063 -240.5088 -140.6657 50.5482 -1.7870 0.8836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF52 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8735103 RMSD=3.732e-10 Dipole=0.0005184,0.0004211,-0.0009137 Quadrupole=3.17716,0.6194541,-3.796614,3.2906686,7.4767581,5.082221 PG=C01 [X(H12O6)] 0 -1.5996553953 -2.2334422265 -0.3152118983 0 -1.7504358583 -1.573593171 -1.0294987145 0 -1.6241977581 -3.0931336487 -0.7531503601 0 1.6231052917 3.0929076353 0.7555030852 0 1.1593405539 -0.8609873056 -0.6682748435 0 -1.4708395089 0.4860619833 -1.4644312834 0 -1.0424434057 1.4750678153 -0.0656147243 0 -1.1606028339 0.8602743123 0.6698182844 0 1.7360085778 0.1748710728 2.1461979321 0 2.6219786224 -0.089476408 2.4227692474 0 -0.1080817021 1.7724400909 0.0135885772 0 1.4697848615 -0.4863476063 1.466063751 0 1.0411094614 -1.4755375267 0.0673451398 0 0.106610173 -1.7725947912 -0.0115376913 0 1.5981212846 2.2331245296 0.317795042 0 1.749054449 1.573302588 1.032093449 0 -1.7367925905 -0.1754420421 -2.1443714085 0 -2.6224177488 0.0890364841 -2.4218889838 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:-1.5997,-2.2334,-.3152;-1.7504,-1.5736,-1.0295;-1.6242,-3.0931,-.7531;1.6231,3.0929,.7555;1.1593,-.861,-.6683;-1.4708,.4861,-1.4644;-1.0424,1.4751,-.0656;-1.1606,.8603,.6698;1.736,.1749,2.1462;2.622,-.0895,2.4228;-.1081,1.7724,.0136;1.4698,-.4863,1.4661;1.0411,-1.4755,.0673;.1066,-1.7726,-.0115;1.5981,2.2331,.3178;1.7491,1.5733,1.0321;-1.7368,-.1754,-2.1444;-2.6224,.089,-2.4219; 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 CONF52 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 30 283.4692424454 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) -0.0134520087 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.984043 0.000000 0.965123 1.549615 0.000000 6.316852 6.028536 7.147595 0.000000 3.101668 3.017464 3.569001 4.227944 0.000000 2.955165 2.123563 3.652408 4.614786 3.060434 0.000000 3.758435 3.274853 4.656137 3.224405 3.266222 1.765883 0.000000 3.276299 3.026432 4.227197 3.569457 3.183610 2.188904 0.965813 0.000000 4.794285 5.029659 5.511539 3.234458 3.053982 4.839148 3.781854 3.322624 0.000000 5.469490 5.765307 6.094131 3.728953 3.505580 5.673864 4.697642 4.275837 0.965046 0.000000 4.287190 3.870568 5.153669 2.300235 3.001039 2.386717 0.983735 1.539638 3.240512 4.089513 0.000000 3.955597 4.216605 4.614431 3.652324 2.189094 4.263878 3.536167 3.060447 0.985225 1.549304 3.114718 0.000000 2.773880 3.000901 3.223925 4.656498 0.965809 3.536114 3.614546 3.265965 2.743786 3.157267 3.445706 1.765977 0.000000 1.793304 2.127079 2.299893 5.153758 1.539667 3.114607 3.445368 3.000346 3.332174 3.884046 3.551619 2.386626 0.983745 0.000000 5.529620 5.245868 6.316588 0.965111 3.276948 3.955639 2.773848 3.101483 2.756534 3.297526 1.793293 2.954745 3.758612 4.287056 0.000000 5.245989 5.138049 6.028396 1.549698 3.027339 4.216924 3.001179 3.017575 1.788018 2.336838 2.127431 2.123318 3.275264 3.870635 0.984057 0.000000 2.756809 1.788282 3.234362 5.511832 3.322111 0.985209 2.743635 3.053583 5.531008 6.313878 3.332227 4.838806 3.781359 3.240063 4.794279 5.029828 0.000000 3.298187 2.337400 3.729254 6.094549 4.275442 1.549350 3.157440 3.505762 6.314322 7.141868 3.884235 5.673920 4.697405 4.089384 5.469546 5.765658 0.965037 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:-2.3877,1.286,-.5376;-2.5342,.3881,-.1627;-3.0571,1.8463,-.126;3.0575,-1.8463,.1258;.0382,.8503,1.3453;-1.5417,-1.4676,.1216;-.0305,-1.6314,-.777;-.0386,-.8503,-1.345;2.4064,1.251,-.5409;3.0369,1.8719,-.1558;.8106,-1.5565,-.2723;1.5417,1.4674,-.1213;.0302,1.6313,.7772;-.8106,1.5562,.2721;2.3879,-1.286,.537;2.5345,-.388,.1622;-2.4063,-1.2508,.5413;-3.0369,-1.8721,.1572; 1.9826550 1.0844533 0.7931381 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= 4.03D-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 -458.873510335905 -458.873510336 1 4.572852172991e+02 -1.652101379321e+03 4.524788458846e+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 7.8242 158.46 0.1213 0.000 30 31 0.68321 -458.585977055 2 Singlet-A 7.9448 156.06 0.0000 0.000 25 31 0.15673 29 31 0.66191 3 Singlet-A 7.9983 155.01 0.0000 0.000 27 32 0.13984 28 31 0.66973 4 Singlet-A 8.0119 154.75 0.1207 0.000 26 31 0.13945 27 31 0.66277 28 32 0.14366 5 Singlet-A 8.0867 153.32 0.1833 0.000 26 31 0.66489 27 31 -0.13846 29 32 0.13952 6 Singlet-A 8.1231 152.63 0.0000 0.000 25 31 0.66534 26 32 -0.10859 29 31 -0.15042 7 Singlet-A 8.9395 138.69 0.0000 0.000 24 31 0.11373 26 32 0.12006 28 31 -0.13219 29 35 0.11893 30 32 0.62497 8 Singlet-A 9.0020 137.73 0.0468 0.000 25 32 -0.10621 26 31 -0.15131 26 36 -0.12070 28 32 0.18488 29 32 0.58833 29 33 0.10890 30 35 0.11474 9 Singlet-A 9.0437 137.09 0.0607 0.000 27 31 -0.15884 27 36 -0.13344 28 32 0.58726 28 33 -0.12069 29 32 -0.18719 29 33 0.11415 10 Singlet-A 9.0641 136.79 0.0000 0.000 26 32 -0.42719 27 32 0.43421 27 33 -0.13447 28 31 -0.12294 28 35 -0.14541 28 36 -0.10452 29 31 0.11203 29 36 0.11665 30 33 -0.11566 11 Singlet-A 9.1169 135.99 0.0000 0.000 26 32 0.42306 27 32 0.46107 30 32 -0.22621 30 33 0.13166 12 Singlet-A 9.2660 133.81 0.0365 0.000 25 32 0.65334 29 32 0.17674 13 Singlet-A 9.3735 132.27 0.0000 0.000 26 32 -0.20947 28 35 0.11234 30 33 0.63316 14 Singlet-A 9.4096 131.76 0.0000 0.000 24 31 0.53793 26 33 -0.12316 26 34 -0.10444 27 33 -0.30085 30 34 0.19053 15 Singlet-A 9.4564 131.11 0.0159 0.000 26 35 0.12459 27 35 -0.12934 28 32 -0.22150 28 33 -0.36046 29 33 0.51410 16 Singlet-A 9.5053 130.44 0.0579 0.000 25 32 0.16464 27 35 0.10873 28 33 0.48589 29 32 -0.17661 29 33 0.37199 30 35 0.18045 17 Singlet-A 9.5226 130.20 0.0000 0.000 26 33 0.44606 27 32 -0.16685 27 33 -0.34357 29 35 0.18633 30 32 -0.10677 30 33 0.11116 30 34 -0.24561 18 Singlet-A 9.5675 129.59 0.0000 0.000 24 31 0.38774 26 32 -0.12684 27 33 0.32978 27 34 0.17227 28 35 0.10438 30 34 -0.37923 19 Singlet-A 9.5972 129.19 0.0000 0.000 26 33 0.41914 26 34 -0.13182 27 33 0.30609 27 34 -0.11446 29 35 0.11572 30 34 0.37116 20 Singlet-A 9.6226 128.85 0.0103 0.000 23 31 0.23418 25 33 0.44669 25 34 0.28016 29 34 0.28787 30 36 0.15815 PT1284.400S Fri Sep 30 02:52:24 2022 -19.12387 -19.12386 -19.12369 -19.12369 -19.12293 -19.12292 -1.02472 -1.01741 -1.01655 -1.00421 -1.00357 -0.99714 -0.54102 -0.53751 -0.52995 -0.52757 -0.52454 -0.52282 -0.42541 -0.42268 -0.41264 -0.39586 -0.38787 -0.37717 -0.32889 -0.32505 -0.32358 -0.32308 -0.32136 -0.31762 0.00612 0.04185 0.05854 0.07111 0.07867 0.08234 0.12249 0.12366 0.12681 0.14102 0.14575 0.15247 0.16187 0.17145 0.17244 0.18168 0.18265 0.19658 0.21678 0.21877 0.22778 0.23187 0.23840 0.24181 0.25902 0.26318 0.26602 0.28461 0.28630 0.28985 0.32712 0.35950 0.36168 0.38897 0.39036 0.43592 0.50454 0.50937 0.51726 0.52110 0.52684 0.56408 0.58203 0.58537 0.60350 0.61988 0.62094 0.68625 0.90525 0.94191 0.94458 0.96053 0.96554 0.98991 0.99315 0.99798 1.00533 1.01559 1.04699 1.04832 1.07909 1.08331 1.09008 1.10167 1.11679 1.14197 1.22667 1.23257 1.25232 1.25499 1.26372 1.28905 1.30217 1.31985 1.35333 1.36529 1.37377 1.37699 1.38841 1.41126 1.42595 1.44054 1.44663 1.46336 1.57725 1.57766 1.60189 1.60417 1.65937 1.66326 1.69946 1.70920 1.75799 1.75861 1.79381 1.79423 2.00811 2.01522 2.03402 2.03866 2.07403 2.07743 2.26200 2.27131 2.29998 2.33410 2.34612 2.38393 2.54975 2.56861 2.59259 2.59705 2.60928 2.61392 2.69882 2.70502 2.72026 2.73065 2.76713 2.77502 3.06300 3.06741 3.08478 3.09628 3.10579 3.10658 3.12080 3.13185 3.15291 3.15895 3.17904 3.18457 3.29885 3.30497 3.30999 3.32992 3.33891 3.35042 3.67707 3.68079 3.70484 3.71349 3.74069 3.74126 3.89512 3.89725 3.91129 3.91385 3.91733 3.92591 4.98056 4.99387 5.00101 5.00397 5.00878 5.04600 5.35234 5.37169 5.39245 5.40226 5.42180 5.43072 5.64652 5.64990 5.65566 5.66424 5.68503 5.69182 49.86244 49.86839 49.87128 49.90104 49.90639 49.94139 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 -0.745589 0.419344 0.323020 0.323050 0.314349 0.418619 -0.724514 0.314340 -0.747787 0.321864 0.420727 0.418653 -0.724543 0.420710 -0.745733 0.419418 -0.747821 0.321893 -0.00000 0.0003 -0.0014 0.0025 0.0029 -22.3499 -41.3677 -47.5607 0.3340 -0.0606 4.1533 14.7429 -4.2749 -10.4679 0.3340 -0.0606 4.1533 0.0120 -0.0147 0.0053 -0.0078 -0.0201 0.0252 0.0075 -0.0017 0.0139 0.0122 -676.1591 -511.3325 -140.3298 -1.3398 -4.6604 2.7846 -14.9119 1.0827 9.8313 -108.8063 -240.5088 -140.6657 50.5482 -1.7870 0.8836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF52 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8735103 RMSD=3.733e-10 PG=C01 [X(H12O6)] 0 -1.5996553953 -2.2334422265 -0.3152118983 0 -1.7504358583 -1.573593171 -1.0294987145 0 -1.6241977581 -3.0931336487 -0.7531503601 0 1.6231052917 3.0929076353 0.7555030852 0 1.1593405539 -0.8609873056 -0.6682748435 0 -1.4708395089 0.4860619833 -1.4644312834 0 -1.0424434057 1.4750678153 -0.0656147243 0 -1.1606028339 0.8602743123 0.6698182844 0 1.7360085778 0.1748710728 2.1461979321 0 2.6219786224 -0.089476408 2.4227692474 0 -0.1080817021 1.7724400909 0.0135885772 0 1.4697848615 -0.4863476063 1.466063751 0 1.0411094614 -1.4755375267 0.0673451398 0 0.106610173 -1.7725947912 -0.0115376913 0 1.5981212846 2.2331245296 0.317795042 0 1.749054449 1.573302588 1.032093449 0 -1.7367925905 -0.1754420421 -2.1443714085 0 -2.6224177488 0.0890364841 -2.4218889838 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:-1.5997,-2.2334,-.3152;-1.7504,-1.5736,-1.0295;-1.6242,-3.0931,-.7531;1.6231,3.0929,.7555;1.1593,-.861,-.6683;-1.4708,.4861,-1.4644;-1.0424,1.4751,-.0656;-1.1606,.8603,.6698;1.736,.1749,2.1462;2.622,-.0895,2.4228;-.1081,1.7724,.0136;1.4698,-.4863,1.4661;1.0411,-1.4755,.0673;.1066,-1.7726,-.0115;1.5981,2.2331,.3178;1.7491,1.5733,1.0321;-1.7368,-.1754,-2.1444;-2.6224,.089,-2.4219; 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 CONF52 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 30 283.4692424454 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) -0.0134520087 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.984043 0.000000 0.965123 1.549615 0.000000 6.316852 6.028536 7.147595 0.000000 3.101668 3.017464 3.569001 4.227944 0.000000 2.955165 2.123563 3.652408 4.614786 3.060434 0.000000 3.758435 3.274853 4.656137 3.224405 3.266222 1.765883 0.000000 3.276299 3.026432 4.227197 3.569457 3.183610 2.188904 0.965813 0.000000 4.794285 5.029659 5.511539 3.234458 3.053982 4.839148 3.781854 3.322624 0.000000 5.469490 5.765307 6.094131 3.728953 3.505580 5.673864 4.697642 4.275837 0.965046 0.000000 4.287190 3.870568 5.153669 2.300235 3.001039 2.386717 0.983735 1.539638 3.240512 4.089513 0.000000 3.955597 4.216605 4.614431 3.652324 2.189094 4.263878 3.536167 3.060447 0.985225 1.549304 3.114718 0.000000 2.773880 3.000901 3.223925 4.656498 0.965809 3.536114 3.614546 3.265965 2.743786 3.157267 3.445706 1.765977 0.000000 1.793304 2.127079 2.299893 5.153758 1.539667 3.114607 3.445368 3.000346 3.332174 3.884046 3.551619 2.386626 0.983745 0.000000 5.529620 5.245868 6.316588 0.965111 3.276948 3.955639 2.773848 3.101483 2.756534 3.297526 1.793293 2.954745 3.758612 4.287056 0.000000 5.245989 5.138049 6.028396 1.549698 3.027339 4.216924 3.001179 3.017575 1.788018 2.336838 2.127431 2.123318 3.275264 3.870635 0.984057 0.000000 2.756809 1.788282 3.234362 5.511832 3.322111 0.985209 2.743635 3.053583 5.531008 6.313878 3.332227 4.838806 3.781359 3.240063 4.794279 5.029828 0.000000 3.298187 2.337400 3.729254 6.094549 4.275442 1.549350 3.157440 3.505762 6.314322 7.141868 3.884235 5.673920 4.697405 4.089384 5.469546 5.765658 0.965037 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:-2.3877,1.286,-.5376;-2.5342,.3881,-.1627;-3.0571,1.8463,-.126;3.0575,-1.8463,.1258;.0382,.8503,1.3453;-1.5417,-1.4676,.1216;-.0305,-1.6314,-.777;-.0386,-.8503,-1.345;2.4064,1.251,-.5409;3.0369,1.8719,-.1558;.8106,-1.5565,-.2723;1.5417,1.4674,-.1213;.0302,1.6313,.7772;-.8106,1.5562,.2721;2.3879,-1.286,.537;2.5345,-.388,.1622;-2.4063,-1.2508,.5413;-3.0369,-1.8721,.1572; 1.9826550 1.0844533 0.7931381 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= 2.87D-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 -458.878181804865 -458.890235585189 -0.012053780323 -458.890294545256 -0.000058960067 -458.890306127224 -0.000011581968 -458.890312678654 -0.000006551430 -458.890312725448 -0.000000046794 -458.890312726052 -0.000000000604 -458.890312726726 -0.000000000674 -458.890312727 8 4.572436092399e+02 -1.652201371156e+03 4.526036433877e+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. PT483.600S Fri Sep 30 02:53:31 2022 -19.12359 -19.12358 -19.12339 -19.12338 -19.12270 -19.12269 -1.02359 -1.01624 -1.01544 -1.00302 -1.00239 -0.99593 -0.53982 -0.53626 -0.52872 -0.52638 -0.52329 -0.52160 -0.42545 -0.42280 -0.41281 -0.39607 -0.38812 -0.37751 -0.32923 -0.32533 -0.32379 -0.32328 -0.32150 -0.31772 0.00559 0.04020 0.05695 0.07033 0.07661 0.08059 0.12126 0.12279 0.12522 0.13941 0.14487 0.15120 0.16049 0.17007 0.17107 0.17976 0.18191 0.19493 0.20923 0.21550 0.22139 0.22977 0.23639 0.23954 0.25522 0.25813 0.25994 0.27881 0.28477 0.28815 0.31514 0.34608 0.35118 0.37325 0.37682 0.40919 0.48203 0.49351 0.49684 0.50339 0.50852 0.53627 0.53683 0.54721 0.55455 0.55654 0.56268 0.56539 0.61723 0.64301 0.64426 0.66587 0.66786 0.69969 0.70093 0.70302 0.71885 0.74434 0.75878 0.76046 0.77237 0.78702 0.80697 0.81966 0.82359 0.84779 0.86004 0.86196 0.87760 0.88618 0.88954 0.90520 0.93737 0.94795 0.96299 0.96427 0.98574 0.99810 1.00380 1.01923 1.02860 1.02999 1.04048 1.04138 1.07413 1.07489 1.09487 1.09818 1.11141 1.12457 1.12713 1.13926 1.14984 1.15977 1.16530 1.18598 1.18908 1.21712 1.22503 1.23224 1.24160 1.29210 1.30128 1.31085 1.33566 1.33787 1.36271 1.36462 1.39054 1.41509 1.43081 1.47078 1.48871 1.53149 1.53576 1.54136 1.55333 1.56791 1.57838 1.61123 1.61856 1.64035 1.64774 1.67674 1.68729 1.69732 1.80393 1.81682 1.86190 1.87644 1.90219 1.95393 2.12606 2.17302 2.17898 2.23393 2.30465 2.34800 2.67277 2.68214 2.71941 2.73287 2.74461 2.74627 2.76458 2.77960 2.81487 2.81648 2.86093 2.87781 3.08406 3.08446 3.12950 3.14410 3.16100 3.16789 3.18250 3.18682 3.21790 3.27421 3.28151 3.28340 3.30830 3.31949 3.32343 3.32810 3.33106 3.40188 3.41687 3.43836 3.44805 3.47940 3.48678 3.51508 3.51962 3.54929 3.56020 3.57647 3.59265 3.62059 3.77240 3.77528 3.80107 3.80235 3.84417 3.87301 4.00455 4.01961 4.02011 4.02962 4.03038 4.09002 4.12887 4.14432 4.16626 4.17413 4.22835 4.24810 4.28603 4.30809 4.31982 4.32678 4.35581 4.36545 4.62451 4.63206 4.64422 4.64601 4.66360 4.68775 4.83121 4.84119 4.86007 4.86324 4.86435 4.88241 5.02345 5.02601 5.02760 5.02889 5.07977 5.08766 5.13323 5.14529 5.15072 5.16056 5.16962 5.17046 5.25506 5.26793 5.26902 5.27648 5.28832 5.29489 5.33680 5.34512 5.35687 5.36470 5.38084 5.38239 5.40403 5.41252 5.45181 5.45198 5.45639 5.46040 5.56520 5.56575 5.59011 5.59089 5.59483 5.60058 5.63388 5.64029 5.66317 5.66724 5.71737 5.71831 5.77628 5.78022 5.78638 5.81559 5.87853 5.92435 6.92106 6.92841 6.93973 6.97546 6.98857 6.99369 7.00770 7.02487 7.02695 7.05404 7.06440 7.10090 14.35565 14.35909 14.35971 14.36376 14.37797 14.38118 14.38227 14.38582 14.39032 14.39444 14.41348 14.41922 14.44860 14.45273 14.46337 14.46698 14.47636 14.48787 14.65868 14.66613 14.67195 14.67474 14.68459 14.69044 15.06077 15.06317 15.06659 15.06847 15.07704 15.08598 50.00201 50.00256 50.00965 50.01299 50.02076 50.02482 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 -0.798613 0.499626 0.294917 0.294917 0.300604 0.497275 -0.753690 0.300602 -0.805148 0.294542 0.470399 0.497348 -0.753699 0.470415 -0.798657 0.499692 -0.805066 0.294536 -0.00000 0.0003 -0.0013 0.0023 0.0027 -22.7409 -40.7934 -46.9221 0.2759 -0.0851 3.8229 14.0779 -3.9746 -10.1033 0.2759 -0.0851 3.8229 0.0124 -0.0145 0.0048 -0.0075 -0.0193 0.0243 0.0071 -0.0011 0.0132 0.0119 -682.9622 -507.0062 -138.1528 0.0351 -6.7932 1.2507 -13.7821 1.0839 8.6371 -109.5456 -237.2312 -138.8211 48.0687 -0.8384 0.8527 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF52 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8903127 RMSD=9.242e-09 Dipole=0.0005006,0.0003885,-0.0008495 Quadrupole=2.9332792,0.6593416,-3.5926208,3.197386,7.1777372,4.7708397 PG=C01 [X(H12O6)] 0 -1.5996553953 -2.2334422265 -0.3152118983 0 -1.7504358583 -1.573593171 -1.0294987145 0 -1.6241977581 -3.0931336487 -0.7531503601 0 1.6231052917 3.0929076353 0.7555030852 0 1.1593405539 -0.8609873056 -0.6682748435 0 -1.4708395089 0.4860619833 -1.4644312834 0 -1.0424434057 1.4750678153 -0.0656147243 0 -1.1606028339 0.8602743123 0.6698182844 0 1.7360085778 0.1748710728 2.1461979321 0 2.6219786224 -0.089476408 2.4227692474 0 -0.1080817021 1.7724400909 0.0135885772 0 1.4697848615 -0.4863476063 1.466063751 0 1.0411094614 -1.4755375267 0.0673451398 0 0.106610173 -1.7725947912 -0.0115376913 0 1.5981212846 2.2331245296 0.317795042 0 1.749054449 1.573302588 1.032093449 0 -1.7367925905 -0.1754420421 -2.1443714085 0 -2.6224177488 0.0890364841 -2.4218889838