Gaussian 16 GINC-CIBELES21 LAMSABHI Optimization 6Agua-solo CONF14 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:-1.2335,-1.9889,.5296;-.8469,-2.8668,.5971;-1.027,-1.6969,-.3862;.2165,2.2614,-1.7826;-1.4311,-1.0698,-2.4943;-.1623,-.9606,1.4934;-.9025,1.9037,1.1867;-1.8206,1.6227,1.1187;2.2974,.0858,-.1617;1.6365,.6416,-.6183;-.4332,1.1212,1.5622;2.2022,-.7731,-.5851;-.6173,-1.1042,-1.982;-.3885,-.1697,-1.8139;.1419,1.4539,-1.2645;-.2901,1.7071,-.4142;.4386,-.3303,1.947;1.1715,-.217,1.3133; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212880/Gau-4992.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212880/" 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 CONF14 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 R19 1 1 1 3 4 5 6 7 7 7 9 9 9 10 11 13 14 15 17 2 3 6 13 15 13 17 8 11 16 10 12 18 15 17 14 15 16 18 0.9617 0.9831 1.7702 1.7509 0.9623 0.9623 0.9819 0.9626 0.9867 1.7253 0.9769 0.9623 1.8801 1.8197 1.7364 0.9767 1.7942 0.9868 0.9755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 8 8 11 10 10 12 3 3 5 4 4 4 10 10 14 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 6 6 11 16 16 12 18 18 5 14 14 10 14 16 14 16 16 11 18 18 104.6038 104.405 101.9797 104.4257 103.8707 95.3912 103.5999 93.0489 98.1747 107.4285 102.8188 104.8039 120.1404 128.1238 106.4098 86.996 99.6821 111.5093 97.2949 103.5455 97.8239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 9 7 13 7 9 1 1 9 7 13 7 9 3 6 10 11 14 16 18 3 6 10 11 14 16 18 13 17 15 17 15 15 17 13 17 15 17 15 15 17 7 4 1 5 6 1 3 7 4 1 5 6 1 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.3117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.1181 167.693 171.3383 171.6047 172.4635 170.826 178.7187 180.431 177.0163 175.9392 176.839 186.9442 187.7741 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 6 6 2 2 3 3 8 8 8 11 11 11 8 8 16 16 12 12 12 18 18 18 10 10 12 12 3 3 3 5 5 5 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 15 15 15 15 15 15 17 17 17 17 15 15 15 15 15 15 17 17 17 17 15 15 15 15 15 15 5 14 5 14 11 18 11 18 4 10 14 4 10 14 6 18 6 18 4 14 16 4 14 16 6 11 6 11 4 10 16 4 10 16 110.8912 -139.0673 -140.9044 -30.863 176.6089 77.6428 68.2316 -30.7344 101.8567 -133.225 -45.0719 -152.7404 -27.8221 60.331 30.7594 134.9695 -73.4385 30.7716 -120.7001 12.7005 123.7576 141.7724 -84.827 26.2301 74.5752 -23.1802 -29.05 -126.8055 -159.9494 74.1542 -24.1809 -48.0821 -173.9785 87.6863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 298.2800550692 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= 3.22D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00148 0.00270 0.00338 0.00368 0.00488 0.00516 0.00602 0.00964 0.01108 0.01518 0.01715 0.01830 0.01951 0.02461 0.03701 0.04257 0.04564 0.04772 0.05002 0.05275 0.05378 0.05578 0.05964 0.06081 0.06380 0.06455 0.07086 0.07146 0.07606 0.08117 0.08476 0.08909 0.09736 0.10866 0.11772 0.47371 0.47771 0.48590 0.49436 0.50248 0.51085 0.51655 0.54979 0.55040 0.55126 0.55445 0.56247 -3.23694072e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.82358 1.86067 3.41328 3.35569 1.82343 1.82364 1.85571 1.82389 1.86558 3.33527 1.85263 1.82388 3.51217 3.43422 3.35664 1.85606 3.36638 1.86453 1.85091 1.83589 1.91594 1.76694 1.83780 1.93050 1.66773 1.83276 1.63957 1.89195 1.93187 1.86072 1.83678 2.14019 2.14455 1.86298 1.60085 1.76775 1.90538 1.75275 1.81513 1.70356 3.07087 3.03356 2.98456 3.04426 3.01837 2.96310 3.04515 3.11725 3.13499 2.99073 3.00065 3.08468 3.29882 3.29675 1.95150 -2.35144 -2.34504 -0.36479 3.00239 1.26696 1.07715 -0.65828 1.60301 -2.43389 -0.81400 -2.81480 -0.56851 1.05138 0.67640 2.51035 -1.27265 0.56130 -1.78511 0.54379 2.45498 2.61248 -1.34180 0.56939 1.23939 -0.52408 -0.61216 -2.37563 -2.84532 1.15375 -0.62084 -0.79214 -3.07625 1.43234 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 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 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00009 0.00007 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00004 -0.00002 -0.00000 0.00011 0.00020 0.00011 -0.00000 0.00010 -0.00000 -0.00001 0.00001 -0.00016 0.00001 0.00002 0.00026 -0.00002 0.00002 -0.00005 0.00003 0.00014 -0.00004 -0.00001 -0.00012 0.00006 -0.00002 0.00009 0.00013 -0.00013 0.00012 0.00001 0.00009 0.00006 -0.00007 -0.00006 -0.00005 0.00009 0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00006 0.00005 -0.00003 0.00049 0.00053 0.00031 0.00035 -0.00025 -0.00036 -0.00021 -0.00032 0.00006 -0.00003 0.00009 0.00012 0.00002 0.00014 0.00024 0.00028 -0.00003 0.00001 -0.00005 0.00004 -0.00007 -0.00005 0.00004 -0.00007 0.00019 0.00003 0.00018 0.00003 -0.00020 -0.00017 -0.00034 -0.00007 -0.00004 -0.00022 0.00000 0.00000 -0.00019 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00012 0.00000 -0.00000 0.00005 -0.00004 -0.00008 -0.00001 0.00016 -0.00001 -0.00001 0.00001 0.00024 0.00007 0.00001 0.00028 0.00014 0.00001 0.00008 0.00031 0.00021 0.00001 0.00003 0.00018 -0.00000 -0.00002 0.00005 -0.00002 -0.00023 0.00020 0.00001 0.00000 0.00008 -0.00021 0.00007 -0.00010 0.00001 -0.00001 -0.00007 -0.00005 -0.00030 -0.00017 -0.00012 -0.00003 -0.00006 -0.00006 -0.00039 -0.00023 -0.00011 0.00005 0.00002 0.00001 -0.00012 -0.00013 -0.00023 -0.00002 0.00002 -0.00011 0.00010 0.00014 0.00026 0.00029 -0.00006 -0.00003 0.00027 0.00049 0.00027 -0.00008 0.00014 -0.00008 0.00011 -0.00011 0.00003 -0.00018 0.00013 -0.00016 -0.00014 0.00041 0.00012 0.00013 0.00001 -0.00001 -0.00010 0.00008 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00016 -0.00002 -0.00001 0.00016 0.00016 0.00003 -0.00002 0.00026 -0.00001 -0.00002 0.00002 0.00008 0.00008 0.00004 0.00055 0.00012 0.00003 0.00003 0.00034 0.00035 -0.00003 0.00002 0.00006 0.00006 -0.00004 0.00015 0.00011 -0.00036 0.00033 0.00003 0.00009 0.00014 -0.00028 0.00001 -0.00015 0.00010 0.00002 -0.00008 -0.00008 -0.00030 -0.00018 -0.00015 0.00003 -0.00000 -0.00009 0.00009 0.00029 0.00020 0.00040 -0.00023 -0.00035 -0.00032 -0.00044 -0.00017 -0.00005 0.00011 0.00001 0.00012 0.00029 0.00050 0.00057 -0.00009 -0.00002 0.00023 0.00054 0.00021 -0.00013 0.00018 -0.00015 0.00029 -0.00007 0.00021 -0.00015 -0.00006 -0.00032 -0.00048 0.00034 0.00008 -0.00008 1.82359 1.86066 3.41319 3.35578 1.82344 1.82365 1.85572 1.82389 1.86558 3.33543 1.85261 1.82387 3.51233 3.43438 3.35668 1.85605 3.36664 1.86452 1.85089 1.83591 1.91602 1.76701 1.83784 1.93105 1.66785 1.83279 1.63960 1.89229 1.93222 1.86069 1.83680 2.14025 2.14461 1.86294 1.60100 1.76787 1.90502 1.75308 1.81516 1.70365 3.07101 3.03328 2.98457 3.04410 3.01847 2.96312 3.04506 3.11717 3.13469 2.99054 3.00050 3.08470 3.29882 3.29667 1.95159 -2.35114 -2.34484 -0.36439 3.00216 1.26661 1.07683 -0.65872 1.60284 -2.43394 -0.81389 -2.81479 -0.56838 1.05166 0.67690 2.51093 -1.27275 0.56128 -1.78488 0.54433 2.45519 2.61235 -1.34162 0.56924 1.23968 -0.52415 -0.61195 -2.37578 -2.84539 1.15343 -0.62133 -0.79180 -3.07617 1.43226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.000999 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.618540e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 5 6 7 7 7 9 9 9 10 11 13 14 15 17 2 3 6 13 15 13 17 8 11 16 10 12 18 15 17 14 15 16 18 0.965 0.9846 1.8062 1.7758 0.9649 0.965 0.982 0.9652 0.9872 1.765 0.9804 0.9652 1.8586 1.8173 1.7763 0.9822 1.7814 0.9867 0.9795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A20 A21 2 2 3 8 8 11 10 10 12 3 3 5 4 4 4 10 10 14 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 6 6 11 16 16 12 18 18 5 14 14 10 14 16 14 16 16 11 18 18 105.1887 109.7754 101.2381 105.2983 110.6095 95.5537 105.0094 93.9405 108.4006 110.688 106.6116 105.2398 122.6239 122.8739 106.7411 91.7222 101.2847 109.1703 100.4254 103.9993 97.607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 1 9 7 13 7 9 1 1 9 7 13 7 3 6 10 11 14 16 18 3 6 10 11 14 16 13 17 15 17 15 15 17 13 17 15 17 15 15 7 4 1 5 6 1 3 7 4 1 5 6 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.9481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.81 171.0027 174.423 172.9401 169.7733 174.4741 178.6052 179.6219 171.356 171.9247 176.7389 189.0087 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2 2 6 6 2 2 3 3 8 8 8 11 11 11 8 8 16 16 12 12 12 18 18 18 10 10 12 12 3 3 3 5 5 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 15 15 15 15 15 15 17 17 17 17 15 15 15 15 15 15 17 17 17 17 15 15 15 15 15 5 14 5 14 11 18 11 18 4 10 14 4 10 14 6 18 6 18 4 14 16 4 14 16 6 11 6 11 4 10 16 4 10 111.8127 -134.7273 -134.3609 -20.901 172.0243 72.5915 61.7163 -37.7165 91.8454 -139.4514 -46.6389 -161.2761 -32.5729 60.2396 38.755 143.8327 -72.9177 32.16 -102.2793 31.157 140.66 149.6842 -76.8795 32.6235 71.0116 -30.0274 -35.0744 -136.1134 -163.025 66.1053 -35.5718 -45.3863 -176.256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0149140015 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:-1.2335,-1.9889,.5296;-.8469,-2.8668,.5971;-1.027,-1.6969,-.3862;.2165,2.2614,-1.7826;-1.4311,-1.0698,-2.4943;-.1623,-.9606,1.4934;-.9025,1.9037,1.1867;-1.8206,1.6227,1.1187;2.2974,.0858,-.1617;1.6365,.6416,-.6183;-.4332,1.1212,1.5622;2.2022,-.7731,-.5851;-.6173,-1.1042,-1.982;-.3885,-.1697,-1.8139;.1419,1.4539,-1.2645;-.2901,1.7071,-.4142;.4386,-.3303,1.947;1.1715,-.217,1.3132; 0.000000 0.961712 0.000000 0.983106 1.538881 0.000000 5.051048 5.752619 4.377683 0.000000 3.166642 3.623219 2.236239 3.783902 0.000000 1.770247 2.214887 2.196073 4.610538 4.186156 0.000000 3.961452 4.807124 3.931087 3.193236 4.761402 2.974237 0.000000 3.706123 4.623470 3.730192 3.602080 4.522756 3.092607 0.962557 0.000000 4.153240 4.379562 3.778907 3.419226 4.547364 3.143970 3.919492 4.578209 0.000000 4.058807 4.466965 3.551998 2.448650 3.982275 3.203478 3.361196 3.991463 0.976854 0.000000 3.373290 4.123926 3.477106 3.593023 4.717164 2.100465 0.986685 1.540542 3.391184 3.044415 0.000000 3.811106 3.883095 3.364607 3.819035 4.115064 3.153766 4.465797 4.982554 0.962295 1.523919 3.891577 0.000000 2.733131 3.132279 1.750875 3.473101 0.962263 3.507983 4.378274 4.300970 3.636658 3.160247 4.188969 3.163908 0.000000 3.084691 3.646631 2.185965 2.505402 1.536318 3.408096 3.683288 3.723417 3.163727 2.487600 3.614744 2.930093 0.976740 0.000000 4.118587 4.807491 3.473477 0.962328 3.218047 3.678091 2.702108 3.091841 2.781043 1.819685 2.903719 3.108958 2.763180 1.794184 0.000000 3.929472 4.717388 3.482942 1.560883 3.652390 3.282085 1.725266 2.167784 3.063969 2.211103 2.066390 3.520237 3.235516 2.343315 0.986782 0.000000 2.748778 3.147796 3.075597 4.547123 4.875254 0.981876 2.714275 3.099137 2.841663 2.993435 1.736350 3.117375 4.141346 3.854134 3.685803 3.202730 0.000000 3.088319 3.407120 3.148269 4.079069 4.690252 1.537683 2.968971 3.517875 1.880098 2.164344 2.104230 2.230536 3.852982 3.494975 3.239854 2.970295 0.975547 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:-1.8844,1.44,-.3306;-2.4984,1.7002,.3623;-1.9321,.4582,-.3482;1.3189,-2.4321,-.8398;-2.3507,-1.5744,-1.1813;-.2836,1.7176,.3724;1.8451,.664,-1.4178;1.2934,.9174,-2.1648;.7191,-.7337,2.0666;.8157,-1.1751,1.2005;1.4613,1.1532,-.6517;-.2212,-.8109,2.2562;-1.9273,-1.2926,-.3644;-.982,-1.5056,-.4868;.8032,-1.6731,-.5497;1.2273,-.8779,-.9515;.6261,1.7762,.7373;.6973,.9836,1.3016; 1.5389309 1.4215225 1.2201316 -19.12912 -19.12617 -19.12280 -19.12279 -19.12193 -19.11163 -1.02968 -1.01907 -1.01405 -1.01221 -1.00276 -0.99231 -0.54566 -0.53532 -0.53045 -0.52765 -0.52685 -0.52082 -0.43113 -0.42225 -0.40826 -0.40018 -0.39379 -0.37785 -0.32957 -0.32625 -0.32493 -0.32156 -0.32021 -0.31323 0.00825 0.05258 0.05560 0.06056 0.08668 0.10364 0.11639 0.12055 0.12569 0.14667 0.15232 0.15791 0.16682 0.17275 0.17725 0.18554 0.19237 0.20520 0.21498 0.22321 0.23627 0.23718 0.25484 0.25991 0.26650 0.26898 0.27376 0.28049 0.28861 0.29580 0.33995 0.35165 0.37561 0.42349 0.44030 0.47040 0.50451 0.51685 0.52327 0.54024 0.54866 0.56973 0.57862 0.58267 0.62228 0.63138 0.65087 0.65681 0.90988 0.91979 0.94895 0.95858 0.99465 1.00544 1.01217 1.02420 1.02760 1.04276 1.05963 1.06099 1.06517 1.07803 1.08065 1.10021 1.11869 1.12607 1.21538 1.24130 1.27234 1.28221 1.29521 1.29950 1.31839 1.32129 1.34110 1.35576 1.38974 1.39372 1.41114 1.42080 1.44914 1.47086 1.51306 1.53745 1.55675 1.58797 1.61381 1.62217 1.63987 1.68247 1.71247 1.71842 1.76541 1.77131 1.79430 1.81131 2.01665 2.02575 2.04184 2.04405 2.07187 2.23230 2.29026 2.32462 2.32941 2.35311 2.40833 2.45860 2.55617 2.60034 2.61595 2.63663 2.65041 2.70887 2.70935 2.73133 2.75216 2.77175 2.79649 2.83617 3.07310 3.07788 3.08550 3.09391 3.11310 3.12381 3.13201 3.14134 3.15351 3.17710 3.18063 3.20984 3.29465 3.31472 3.32523 3.34042 3.34947 3.37083 3.68270 3.69052 3.69870 3.73149 3.74341 3.77616 3.90186 3.90943 3.91697 3.92486 3.93709 3.94779 4.99570 5.00214 5.00607 5.02341 5.03380 5.05782 5.35780 5.38585 5.41178 5.42094 5.45903 5.47941 5.64194 5.66167 5.67119 5.68207 5.70019 5.75266 49.87551 49.88574 49.90025 49.91565 49.93200 49.97522 1-A. -3.9744 -4.4467 -3.3259 6.8286 -43.4831 -42.1429 -39.8235 -6.0249 -4.9241 5.5373 -1.6666 -0.3264 1.9930 -6.0249 -4.9241 5.5373 -33.7219 -36.7635 -26.8139 -0.4696 -9.7207 1.6027 -19.1759 -3.5358 -16.1284 -8.2645 -538.0684 -471.8788 -343.6629 -39.6780 23.8513 -48.4907 20.5840 -38.8934 7.9024 -151.6062 -156.3543 -135.9791 52.2163 -22.0967 17.6430 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:-1.2063,-2.147,.5366;-.8164,-3.0297,.5292;-1.0735,-1.7987,-.3748;.2581,2.1856,-1.8885;-1.6149,-.9598,-2.4481;-.1643,-1.0268,1.4967;-.8943,1.9508,1.1512;-1.8474,1.7993,1.1658;2.3478,.1654,-.0455;1.6785,.6268,-.5934;-.494,1.1276,1.5211;2.5438,-.6496,-.524;-.7863,-1.0595,-1.9636;-.4741,-.1436,-1.7949;.2052,1.4258,-1.2961;-.2555,1.7335,-.4797;.3976,-.3516,1.9358;1.1473,-.2288,1.3175; 0.000000 0.964999 0.000000 0.984622 1.548736 0.000000 5.176570 5.848034 4.465368 0.000000 3.237977 3.712940 2.301172 3.703437 0.000000 1.806232 2.318002 2.219267 4.685927 4.203631 0.000000 4.155316 5.019772 4.052075 3.259300 4.684664 3.085164 0.000000 4.047220 4.978688 3.989698 3.729717 4.552682 3.305940 0.965158 0.000000 4.279829 4.533321 3.958693 3.441605 4.768785 3.179634 3.889808 4.662187 0.000000 4.158430 4.566721 3.674831 2.474761 4.099205 3.240210 3.378721 4.111089 0.980370 0.000000 3.492735 4.286116 3.534559 3.648323 4.622540 2.179611 0.987225 1.552076 3.384641 3.072735 0.000000 4.174897 4.250313 3.798364 3.889019 4.592710 3.399863 4.624750 5.304182 0.965155 1.543614 4.070480 0.000000 2.758608 3.177505 1.775757 3.409889 0.965028 3.515960 4.333085 4.369404 3.873201 3.285721 4.124523 3.650990 0.000000 3.159929 3.721258 2.261688 2.443463 1.547342 3.422110 3.639077 3.798232 3.334484 2.582756 3.551351 3.313404 0.982187 0.000000 4.256253 4.922081 3.589062 0.964916 3.214208 3.735205 2.733849 3.226981 2.782669 1.817310 2.917938 3.220595 2.757770 1.781411 0.000000 4.122449 4.901046 3.627176 1.566219 3.602314 3.396117 1.764950 2.290372 3.069921 2.231117 2.104023 3.676523 3.206954 2.302451 0.986665 0.000000 2.784509 3.259535 3.097890 4.591526 4.861938 0.982002 2.754189 3.203027 2.827680 2.999140 1.776260 3.277976 4.136167 3.836805 3.693417 3.257076 0.000000 3.135001 3.510350 3.203138 4.110730 4.726867 1.545647 2.990985 3.619936 1.858561 2.160047 2.138938 2.349091 3.897946 3.510382 3.233554 3.007967 0.979461 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:-2.289,.9982,-.2208;-2.9172,1.137,.4985;-2.1057,.0308,-.22;1.6866,-2.294,-.6117;-1.9921,-2.1293,-1.0054;-.6743,1.6628,.2412;1.6102,.797,-1.6428;1.0883,.8965,-2.4486;1.1085,-.2246,2.0768;1.1368,-.8103,1.2912;1.1143,1.2934,-.9484;.3678,-.5488,2.6038;-1.6456,-1.6844,-.2222;-.6687,-1.7129,-.3201;1.106,-1.5649,-.3618;1.3538,-.7968,-.9293;.2441,1.9305,.463;.5372,1.257,1.111; 1.5214029 1.3500580 1.1771872 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.21D-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 -1.56363849e+00 -1.74945873e+00 -1.30851682e+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 -0.001566103 0.001191543 0.001919785 0.000719233 -0.003707616 0.000617560 0.000164806 0.000632991 -0.002092479 0.000266687 0.001802007 -0.001950305 -0.002477001 -0.000468165 -0.001975041 -0.001232978 -0.001103793 -0.000302651 0.000504161 0.002572424 -0.000172032 -0.003324790 -0.000068322 0.000300224 0.001596483 0.000539044 0.002304213 -0.002378960 0.002046603 -0.001287843 0.000762368 -0.001358637 0.000842387 0.001079097 -0.003427711 -0.001311525 0.001119375 -0.002498600 0.000456424 0.001454458 0.003906025 0.000607062 0.001202410 -0.001701582 -0.000593164 -0.000533992 0.000653660 0.001178530 0.000153240 0.000430491 0.003073614 0.002491506 0.000559637 -0.001614761 0.003906025 0.001687190 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.878059784115 -458.878060266649 -0.000000482534 -458.878060265450 0.000000001199 -458.878060273484 -0.000000008034 -458.878060273562 -0.000000000078 -458.878060273574 -0.000000000012 -458.878060274 6 4.572890568662e+02 -1.673940114839e+03 4.633469479289e+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) PT7321.200S Fri Sep 30 02:36:44 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 -0.751730 0.317756 0.433217 0.347361 0.324838 0.420430 -0.724954 0.310415 -0.684253 0.386639 0.406279 0.302930 -0.744383 0.424106 -0.779304 0.428660 -0.807730 0.389722 -0.00000 -19.13169 -19.12478 -19.12359 -19.12350 -19.12208 -19.11156 -1.02786 -1.01590 -1.01229 -1.01048 -1.00141 -0.99146 -0.54740 -0.53436 -0.53067 -0.52868 -0.52702 -0.51875 -0.42944 -0.42193 -0.40464 -0.39810 -0.39066 -0.37631 -0.33052 -0.32534 -0.32472 -0.32186 -0.32008 -0.31349 0.00819 0.05187 0.05519 0.05838 0.08589 0.10419 0.11646 0.12109 0.12532 0.14449 0.15079 0.15677 0.16415 0.17067 0.17472 0.18243 0.18754 0.20878 0.21532 0.22610 0.23299 0.23457 0.24892 0.25340 0.26079 0.26240 0.27002 0.27905 0.28713 0.28956 0.32486 0.34785 0.37034 0.41016 0.43449 0.46971 0.49446 0.50769 0.51857 0.54150 0.54336 0.56696 0.57669 0.59329 0.61417 0.62225 0.63492 0.65468 0.91681 0.93510 0.94543 0.96880 0.99930 1.00591 1.01085 1.02386 1.03324 1.03934 1.05315 1.05839 1.06394 1.07723 1.08078 1.09036 1.11682 1.12344 1.21829 1.24368 1.26381 1.27140 1.28336 1.29238 1.30118 1.30782 1.33437 1.35081 1.37007 1.38777 1.40253 1.41351 1.43737 1.44625 1.49358 1.53463 1.57530 1.59798 1.60615 1.62020 1.64190 1.67752 1.71001 1.71509 1.75577 1.77101 1.78751 1.81677 2.01760 2.02205 2.03495 2.04056 2.06092 2.23170 2.28013 2.30197 2.30406 2.32577 2.38966 2.42921 2.54795 2.57638 2.58711 2.59617 2.60866 2.69080 2.69965 2.70582 2.72701 2.75477 2.78528 2.82220 3.06471 3.07775 3.08260 3.09058 3.10656 3.11890 3.12675 3.14263 3.15148 3.17186 3.18062 3.19937 3.29012 3.30576 3.31477 3.32601 3.33754 3.35464 3.68438 3.68938 3.69650 3.72043 3.73217 3.75935 3.89714 3.89893 3.91011 3.91434 3.92631 3.93472 4.98782 4.99736 5.00709 5.02194 5.02382 5.04975 5.33939 5.37538 5.39665 5.40657 5.45528 5.46494 5.63706 5.64770 5.65532 5.67350 5.69169 5.73509 49.87104 49.87318 49.88958 49.90981 49.92966 49.95959 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 -0.741929 0.318726 0.418081 0.346670 0.322777 0.412541 -0.728554 0.316165 -0.700980 0.387728 0.402245 0.308129 -0.741416 0.420901 -0.747588 0.411096 -0.799242 0.394651 -0.00000 -1.07820438e+00 -2.38631975e+00 -8.56962640e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7405 -6.0654 -2.1782 7.0032 -43.4090 -42.8542 -34.9331 -6.3624 -5.6858 3.8910 -3.0102 -2.4554 5.4656 -6.3624 -5.6858 3.8910 -28.5376 -45.2198 -14.4280 3.9481 -15.6960 4.2549 -16.7722 -8.4875 -15.8200 -8.3748 -547.3597 -492.0663 -288.2033 -38.2820 -25.3820 -36.7123 21.0342 -37.6515 -17.5430 -150.0372 -183.3845 -125.6331 55.1517 2.6726 3.7222 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8780603 6.224E-9 8.32E-6 -0.243079,4.0261537,-3.7830747,-4.8924144,-0.1476266,-4.6682527 C01 [X(H12O6)] -1.0807171 -0.1496595 -2.5300364 -0.000000625 0.000015922 0.000003970 -0.000006221 -0.000002336 -0.000005969 -0.000003124 0.000001601 -0.000006851 0.000009798 0.000007300 0.000007193 0.000003637 0.000004422 -0.000009407 -0.000007280 -0.000023785 -0.000005953 -0.000000676 -0.000001964 -0.000008394 0.000000836 0.000002703 0.000008552 0.000010113 -0.000001425 0.000014731 -0.000008133 0.000000297 -0.000007575 0.000002829 -0.000004913 0.000012523 -0.000003873 -0.000007847 -0.000002565 -0.000004254 0.000015112 -0.000000214 -0.000004915 -0.000013204 0.000003363 0.000014764 0.000008647 -0.000001212 0.000014445 -0.000004612 -0.000008140 -0.000004438 0.000007567 -0.000005991 -0.000012883 -0.000003487 0.000011937 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:-1.2063,-2.147,.5366;-.8164,-3.0297,.5292;-1.0735,-1.7987,-.3748;.2581,2.1856,-1.8885;-1.6149,-.9598,-2.4481;-.1643,-1.0268,1.4967;-.8943,1.9508,1.1512;-1.8474,1.7993,1.1658;2.3478,.1654,-.0455;1.6785,.6268,-.5934;-.494,1.1276,1.5211;2.5438,-.6496,-.524;-.7863,-1.0595,-1.9636;-.4741,-.1436,-1.7949;.2052,1.4258,-1.2961;-.2555,1.7335,-.4797;.3976,-.3516,1.9358;1.1473,-.2288,1.3175; Gaussian 16 GINC-CIBELES21 LAMSABHI Optimization 6Agua-solo CONF14 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:-1.2063,-2.147,.5366;-.8164,-3.0297,.5292;-1.0735,-1.7987,-.3748;.2581,2.1856,-1.8885;-1.6149,-.9598,-2.4481;-.1643,-1.0268,1.4967;-.8943,1.9508,1.1512;-1.8474,1.7993,1.1658;2.3478,.1654,-.0455;1.6785,.6268,-.5934;-.494,1.1276,1.5211;2.5438,-.6496,-.524;-.7863,-1.0595,-1.9636;-.4741,-.1436,-1.7949;.2052,1.4258,-1.2961;-.2555,1.7335,-.4797;.3976,-.3516,1.9358;1.1473,-.2288,1.3175; Optimization 6Agua-solo CONF14 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/CONF14/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 5 6 7 7 7 9 9 9 10 11 13 14 15 17 2 3 6 13 15 13 17 8 11 16 10 12 18 15 17 14 15 16 18 0.965 0.9846 1.8062 1.7758 0.9649 0.965 0.982 0.9652 0.9872 1.765 0.9804 0.9652 1.8586 1.8173 1.7763 0.9822 1.7814 0.9867 0.9795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 3 8 8 11 10 10 12 3 3 5 4 4 4 10 10 14 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 15 15 15 17 17 17 3 6 6 11 16 16 12 18 18 5 14 14 10 14 16 14 16 16 11 18 18 105.1887 109.7754 101.2381 105.2983 110.6095 95.5537 105.0094 93.9405 108.4006 110.688 106.6116 105.2398 122.6239 122.8739 106.7411 91.7222 101.2847 109.1703 100.4254 103.9993 97.607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 1 9 7 13 7 9 1 1 9 7 13 7 9 3 6 10 11 14 16 18 3 6 10 11 14 16 18 13 17 15 17 15 15 17 13 17 15 17 15 15 17 7 4 1 5 6 1 3 7 4 1 5 6 1 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.9481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.81 171.0027 174.423 172.9401 169.7733 174.4741 178.6052 179.6219 171.356 171.9247 176.7389 189.0087 188.8901 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 6 6 2 2 3 3 8 8 8 11 11 11 8 8 16 16 12 12 12 18 18 18 10 10 12 12 3 3 3 5 5 5 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 17 17 17 17 15 15 15 15 15 15 17 17 17 17 15 15 15 15 15 15 17 17 17 17 15 15 15 15 15 15 5 14 5 14 11 18 11 18 4 10 14 4 10 14 6 18 6 18 4 14 16 4 14 16 6 11 6 11 4 10 16 4 10 16 111.8127 -134.7273 -134.3609 -20.901 172.0243 72.5915 61.7163 -37.7165 91.8454 -139.4514 -46.6389 -161.2761 -32.5729 60.2396 38.755 143.8327 -72.9177 32.16 -102.2793 31.157 140.66 149.6842 -76.8795 32.6235 71.0116 -30.0274 -35.0744 -136.1134 -163.025 66.1053 -35.5718 -45.3863 -176.256 82.0669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00001 0.00088 0.00118 0.00124 0.00179 0.00218 0.00305 0.00373 0.00478 0.00504 0.00558 0.00666 0.00847 0.00904 0.00929 0.01104 0.01140 0.01242 0.01266 0.01285 0.01404 0.01490 0.01629 0.01650 0.01694 0.01763 0.01828 0.01896 0.02041 0.02235 0.04483 0.05223 0.05566 0.06209 0.06513 0.06573 0.41918 0.42315 0.43904 0.44513 0.45230 0.46110 0.46714 0.52641 0.52661 0.52680 0.52753 0.52797 Angle between quadratic step and forces= 85.85 degrees. 1 2 3 0.02209403 0.00032629 0.00000003 0.00022479 0.00006359 0.00006359 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1.82358 1.86067 3.41328 3.35569 1.82343 1.82364 1.85571 1.82389 1.86558 3.33527 1.85263 1.82388 3.51217 3.43422 3.35664 1.85606 3.36638 1.86453 1.85091 1.83589 1.91594 1.76694 1.83780 1.93050 1.66773 1.83276 1.63957 1.89195 1.93187 1.86072 1.83678 2.14019 2.14455 1.86298 1.60085 1.76775 1.90538 1.75275 1.81513 1.70356 3.07087 3.03356 2.98456 3.04426 3.01837 2.96310 3.04515 3.11725 3.13499 2.99073 3.00065 3.08468 3.29882 3.29675 1.95150 -2.35144 -2.34504 -0.36479 3.00239 1.26696 1.07715 -0.65828 1.60301 -2.43389 -0.81400 -2.81480 -0.56851 1.05138 0.67640 2.51035 -1.27265 0.56130 -1.78511 0.54379 2.45498 2.61248 -1.34180 0.56939 1.23939 -0.52408 -0.61216 -2.37563 -2.84532 1.15375 -0.62084 -0.79214 -3.07625 1.43234 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 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 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 -0.00111 -0.00121 0.00006 0.00002 0.00009 -0.00000 0.00007 -0.00006 0.00008 0.00004 0.00117 0.00062 -0.00089 0.00006 0.00073 0.00003 -0.00008 -0.00040 -0.00045 0.00484 0.00013 0.00015 -0.00020 -0.00005 -0.00067 -0.00040 0.00689 0.00201 0.00012 -0.00149 -0.00627 -0.00069 0.02420 -0.00234 -0.01319 0.00439 -0.00036 -0.00035 0.00342 0.00226 0.00041 0.00329 0.00056 -0.00200 -0.00285 0.00004 0.00122 -0.00022 -0.00382 0.00060 -0.00328 -0.00088 0.03891 0.04359 0.04014 0.04483 -0.03127 -0.03230 -0.03255 -0.03357 -0.00191 -0.00442 0.01959 -0.00189 -0.00440 0.01961 0.00320 0.00326 0.00300 0.00306 -0.00101 0.01277 0.00266 -0.00040 0.01338 0.00328 0.00263 -0.00177 0.00313 -0.00127 -0.01983 -0.03647 -0.04139 -0.01177 -0.02840 -0.03332 0.00008 0.00000 -0.00111 -0.00122 0.00006 0.00002 0.00010 -0.00000 0.00008 -0.00006 0.00006 0.00004 0.00118 0.00060 -0.00088 0.00005 0.00072 0.00003 -0.00007 -0.00035 -0.00039 0.00468 0.00014 0.00015 -0.00022 -0.00004 -0.00071 -0.00041 0.00695 0.00180 0.00018 -0.00150 -0.00636 -0.00079 0.02417 -0.00223 -0.01329 0.00433 -0.00040 -0.00030 0.00322 0.00208 0.00033 0.00323 0.00033 -0.00206 -0.00292 -0.00002 0.00120 -0.00021 -0.00378 0.00059 -0.00327 -0.00094 0.03892 0.04362 0.04015 0.04485 -0.03129 -0.03231 -0.03255 -0.03357 -0.00191 -0.00438 0.01955 -0.00190 -0.00437 0.01955 0.00322 0.00324 0.00306 0.00308 -0.00105 0.01283 0.00265 -0.00039 0.01349 0.00330 0.00259 -0.00176 0.00310 -0.00124 -0.01985 -0.03651 -0.04126 -0.01183 -0.02848 -0.03323 1.82366 1.86067 3.41218 3.35448 1.82349 1.82366 1.85582 1.82388 1.86567 3.33522 1.85269 1.82392 3.51335 3.43482 3.35577 1.85611 3.36710 1.86456 1.85084 1.83553 1.91556 1.77161 1.83794 1.93065 1.66750 1.83272 1.63886 1.89154 1.93882 1.86252 1.83696 2.13869 2.13820 1.86219 1.62503 1.76552 1.89209 1.75708 1.81473 1.70326 3.07410 3.03564 2.98489 3.04749 3.01870 2.96104 3.04222 3.11723 3.13619 2.99052 2.99687 3.08527 3.29555 3.29581 1.99042 -2.30781 -2.30489 -0.31994 2.97110 1.23465 1.04460 -0.69185 1.60110 -2.43827 -0.79446 -2.81670 -0.57288 1.07093 0.67962 2.51359 -1.26960 0.56437 -1.78616 0.55662 2.45763 2.61209 -1.32831 0.57269 1.24197 -0.52583 -0.60906 -2.37687 -2.86518 1.11725 -0.66210 -0.80397 -3.10473 1.39911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.095100 0.022103 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.366303e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 294.4323930196 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) -0.0142621909 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964999 0.000000 0.984622 1.548736 0.000000 5.176570 5.848034 4.465368 0.000000 3.237977 3.712940 2.301172 3.703437 0.000000 1.806232 2.318002 2.219267 4.685927 4.203631 0.000000 4.155316 5.019772 4.052075 3.259300 4.684664 3.085164 0.000000 4.047220 4.978688 3.989698 3.729717 4.552682 3.305940 0.965158 0.000000 4.279829 4.533321 3.958693 3.441605 4.768785 3.179634 3.889808 4.662187 0.000000 4.158430 4.566721 3.674831 2.474761 4.099205 3.240210 3.378721 4.111089 0.980370 0.000000 3.492735 4.286116 3.534559 3.648323 4.622540 2.179611 0.987225 1.552076 3.384641 3.072735 0.000000 4.174897 4.250313 3.798364 3.889019 4.592710 3.399863 4.624750 5.304182 0.965155 1.543614 4.070480 0.000000 2.758608 3.177505 1.775757 3.409889 0.965028 3.515960 4.333085 4.369404 3.873201 3.285721 4.124523 3.650990 0.000000 3.159929 3.721258 2.261688 2.443463 1.547342 3.422110 3.639077 3.798232 3.334484 2.582756 3.551351 3.313404 0.982187 0.000000 4.256253 4.922081 3.589062 0.964916 3.214208 3.735205 2.733849 3.226981 2.782669 1.817310 2.917938 3.220595 2.757770 1.781411 0.000000 4.122449 4.901046 3.627176 1.566219 3.602314 3.396117 1.764950 2.290372 3.069921 2.231117 2.104023 3.676523 3.206954 2.302451 0.986665 0.000000 2.784509 3.259535 3.097890 4.591526 4.861938 0.982002 2.754189 3.203027 2.827680 2.999140 1.776260 3.277976 4.136167 3.836805 3.693417 3.257076 0.000000 3.135001 3.510350 3.203138 4.110730 4.726867 1.545647 2.990985 3.619936 1.858561 2.160047 2.138938 2.349091 3.897946 3.510382 3.233554 3.007967 0.979461 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:-2.289,.9982,-.2208;-2.9172,1.137,.4985;-2.1057,.0308,-.22;1.6866,-2.294,-.6117;-1.9921,-2.1293,-1.0054;-.6743,1.6628,.2412;1.6102,.797,-1.6428;1.0883,.8965,-2.4486;1.1085,-.2246,2.0768;1.1368,-.8103,1.2912;1.1143,1.2934,-.9484;.3678,-.5488,2.6038;-1.6456,-1.6844,-.2222;-.6687,-1.7129,-.3201;1.106,-1.5649,-.3618;1.3538,-.7968,-.9293;.2441,1.9305,.463;.5372,1.257,1.111; 1.5214029 1.3500580 1.1771872 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= 3.21D-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 -458.878060273571 -458.878060274 1 4.572890587668e+02 -1.673940129754e+03 4.633469609435e+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. 5470 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929633. 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= 2.51D+01 1.42D+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= 8.75D-01 1.37D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 9.48D-03 1.41D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.91D-05 6.81D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 3.54D-08 2.24D-05. 26 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.30D-11 6.11D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 3.06D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 299 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.068 -1.206 65.243 -0.669 0.196 64.253 59.706 -1.316 60.111 -0.975 0.547 60.150 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1610.300S Fri Sep 30 02:40:21 2022 -19.13169 -19.12478 -19.12359 -19.12350 -19.12208 -19.11156 -1.02786 -1.01590 -1.01229 -1.01048 -1.00141 -0.99146 -0.54740 -0.53436 -0.53067 -0.52868 -0.52702 -0.51875 -0.42944 -0.42193 -0.40464 -0.39810 -0.39066 -0.37631 -0.33052 -0.32534 -0.32472 -0.32186 -0.32008 -0.31349 0.00819 0.05187 0.05519 0.05838 0.08589 0.10419 0.11646 0.12109 0.12532 0.14449 0.15079 0.15677 0.16415 0.17067 0.17472 0.18243 0.18754 0.20878 0.21532 0.22610 0.23299 0.23457 0.24892 0.25340 0.26079 0.26240 0.27002 0.27905 0.28713 0.28956 0.32486 0.34785 0.37034 0.41016 0.43449 0.46971 0.49446 0.50769 0.51857 0.54150 0.54336 0.56696 0.57669 0.59329 0.61417 0.62225 0.63492 0.65468 0.91681 0.93510 0.94543 0.96880 0.99930 1.00591 1.01085 1.02386 1.03324 1.03934 1.05315 1.05839 1.06394 1.07723 1.08078 1.09036 1.11682 1.12344 1.21829 1.24368 1.26381 1.27140 1.28336 1.29238 1.30118 1.30782 1.33437 1.35081 1.37007 1.38777 1.40253 1.41351 1.43737 1.44625 1.49358 1.53463 1.57530 1.59798 1.60615 1.62020 1.64190 1.67752 1.71001 1.71509 1.75577 1.77101 1.78751 1.81677 2.01760 2.02205 2.03495 2.04056 2.06092 2.23170 2.28013 2.30197 2.30406 2.32577 2.38966 2.42921 2.54795 2.57638 2.58711 2.59617 2.60866 2.69080 2.69965 2.70582 2.72701 2.75477 2.78528 2.82220 3.06471 3.07775 3.08260 3.09058 3.10656 3.11890 3.12675 3.14263 3.15148 3.17186 3.18062 3.19937 3.29012 3.30576 3.31477 3.32601 3.33754 3.35464 3.68438 3.68938 3.69650 3.72043 3.73217 3.75935 3.89714 3.89893 3.91011 3.91434 3.92631 3.93472 4.98782 4.99736 5.00709 5.02194 5.02382 5.04975 5.33939 5.37538 5.39665 5.40657 5.45528 5.46494 5.63706 5.64770 5.65532 5.67350 5.69169 5.73509 49.87104 49.87318 49.88958 49.90981 49.92966 49.95959 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 -0.741929 0.318726 0.418081 0.346670 0.322777 0.412541 -0.728554 0.316165 -0.700980 0.387728 0.402245 0.308129 -0.741416 0.420901 -0.747588 0.411096 -0.799242 0.394651 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.005123 -0.010144 -0.005123 0.002261 0.010178 0.007950 -0.00000 -1.07820432e+00 -2.38631977e+00 -8.56962839e-01 6.40677999e+01 -1.20566109e+00 6.52429340e+01 -6.68571159e-01 1.96400745e-01 6.42530236e+01 -22.3449 -9.6118 0.0005 0.0007 0.0012 11.0574 19.8108 41.2456 50.4196 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 -7.3701 40.7187 50.1186 66.9854 85.8240 183.9713 193.8890 200.0835 203.5286 220.1509 235.8892 239.6828 245.6746 254.7625 268.3417 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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:-1.2063,-2.147,.5366;-.8164,-3.0297,.5292;-1.0735,-1.7987,-.3748;.2581,2.1856,-1.8885;-1.6149,-.9598,-2.4481;-.1643,-1.0268,1.4967;-.8943,1.9508,1.1512;-1.8474,1.7993,1.1658;2.3478,.1654,-.0455;1.6785,.6268,-.5934;-.494,1.1276,1.5211;2.5438,-.6496,-.524;-.7863,-1.0595,-1.9636;-.4741,-.1436,-1.7949;.2052,1.4258,-1.2961;-.2555,1.7335,-.4797;.3976,-.3516,1.9358;1.1473,-.2288,1.3175; 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 CONF14 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 30 294.4323930196 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) -0.0142621909 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964999 0.000000 0.984622 1.548736 0.000000 5.176570 5.848034 4.465368 0.000000 3.237977 3.712940 2.301172 3.703437 0.000000 1.806232 2.318002 2.219267 4.685927 4.203631 0.000000 4.155316 5.019772 4.052075 3.259300 4.684664 3.085164 0.000000 4.047220 4.978688 3.989698 3.729717 4.552682 3.305940 0.965158 0.000000 4.279829 4.533321 3.958693 3.441605 4.768785 3.179634 3.889808 4.662187 0.000000 4.158430 4.566721 3.674831 2.474761 4.099205 3.240210 3.378721 4.111089 0.980370 0.000000 3.492735 4.286116 3.534559 3.648323 4.622540 2.179611 0.987225 1.552076 3.384641 3.072735 0.000000 4.174897 4.250313 3.798364 3.889019 4.592710 3.399863 4.624750 5.304182 0.965155 1.543614 4.070480 0.000000 2.758608 3.177505 1.775757 3.409889 0.965028 3.515960 4.333085 4.369404 3.873201 3.285721 4.124523 3.650990 0.000000 3.159929 3.721258 2.261688 2.443463 1.547342 3.422110 3.639077 3.798232 3.334484 2.582756 3.551351 3.313404 0.982187 0.000000 4.256253 4.922081 3.589062 0.964916 3.214208 3.735205 2.733849 3.226981 2.782669 1.817310 2.917938 3.220595 2.757770 1.781411 0.000000 4.122449 4.901046 3.627176 1.566219 3.602314 3.396117 1.764950 2.290372 3.069921 2.231117 2.104023 3.676523 3.206954 2.302451 0.986665 0.000000 2.784509 3.259535 3.097890 4.591526 4.861938 0.982002 2.754189 3.203027 2.827680 2.999140 1.776260 3.277976 4.136167 3.836805 3.693417 3.257076 0.000000 3.135001 3.510350 3.203138 4.110730 4.726867 1.545647 2.990985 3.619936 1.858561 2.160047 2.138938 2.349091 3.897946 3.510382 3.233554 3.007967 0.979461 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:-2.289,.9982,-.2208;-2.9172,1.137,.4985;-2.1057,.0308,-.22;1.6866,-2.294,-.6117;-1.9921,-2.1293,-1.0054;-.6743,1.6628,.2412;1.6102,.797,-1.6428;1.0883,.8965,-2.4486;1.1085,-.2246,2.0768;1.1368,-.8103,1.2912;1.1143,1.2934,-.9484;.3678,-.5488,2.6038;-1.6456,-1.6844,-.2222;-.6687,-1.7129,-.3201;1.106,-1.5649,-.3618;1.3538,-.7968,-.9293;.2441,1.9305,.463;.5372,1.257,1.111; 1.5214029 1.3500580 1.1771872 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= 3.21D-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 -458.878060273573 -458.878060274 1 4.572890559023e+02 -1.673940128885e+03 4.633469629383e+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. PT47S Fri Sep 30 02:40:28 2022 -19.13169 -19.12478 -19.12359 -19.12350 -19.12208 -19.11156 -1.02786 -1.01590 -1.01229 -1.01048 -1.00141 -0.99146 -0.54740 -0.53436 -0.53067 -0.52868 -0.52702 -0.51875 -0.42944 -0.42193 -0.40464 -0.39810 -0.39066 -0.37631 -0.33052 -0.32534 -0.32472 -0.32186 -0.32008 -0.31349 0.00819 0.05187 0.05519 0.05838 0.08589 0.10419 0.11646 0.12109 0.12532 0.14449 0.15079 0.15677 0.16415 0.17067 0.17472 0.18243 0.18754 0.20878 0.21532 0.22610 0.23299 0.23457 0.24892 0.25340 0.26079 0.26240 0.27002 0.27905 0.28713 0.28956 0.32486 0.34785 0.37034 0.41016 0.43449 0.46971 0.49446 0.50769 0.51857 0.54150 0.54336 0.56696 0.57669 0.59329 0.61417 0.62225 0.63492 0.65468 0.91681 0.93510 0.94543 0.96880 0.99930 1.00591 1.01085 1.02386 1.03324 1.03934 1.05315 1.05839 1.06394 1.07723 1.08078 1.09036 1.11682 1.12344 1.21829 1.24368 1.26381 1.27140 1.28336 1.29238 1.30118 1.30782 1.33437 1.35081 1.37007 1.38777 1.40253 1.41351 1.43737 1.44625 1.49358 1.53463 1.57530 1.59798 1.60615 1.62020 1.64190 1.67752 1.71001 1.71509 1.75577 1.77101 1.78751 1.81677 2.01760 2.02205 2.03495 2.04056 2.06092 2.23170 2.28013 2.30197 2.30406 2.32577 2.38966 2.42921 2.54795 2.57638 2.58711 2.59617 2.60866 2.69080 2.69965 2.70582 2.72701 2.75477 2.78528 2.82220 3.06471 3.07775 3.08260 3.09058 3.10656 3.11890 3.12675 3.14263 3.15148 3.17186 3.18062 3.19937 3.29012 3.30576 3.31477 3.32601 3.33754 3.35464 3.68438 3.68938 3.69650 3.72043 3.73217 3.75935 3.89714 3.89893 3.91011 3.91434 3.92631 3.93472 4.98782 4.99736 5.00709 5.02194 5.02382 5.04975 5.33939 5.37538 5.39665 5.40657 5.45528 5.46494 5.63706 5.64770 5.65532 5.67350 5.69169 5.73509 49.87104 49.87318 49.88958 49.90981 49.92966 49.95959 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 -0.741929 0.318726 0.418081 0.346670 0.322777 0.412541 -0.728554 0.316165 -0.700980 0.387728 0.402245 0.308129 -0.741416 0.420901 -0.747587 0.411096 -0.799242 0.394651 -0.00000 -2.7405 -6.0654 -2.1782 7.0032 -43.4090 -42.8542 -34.9331 -6.3624 -5.6858 3.8910 -3.0102 -2.4554 5.4656 -6.3624 -5.6858 3.8910 -28.5376 -45.2197 -14.4280 3.9481 -15.6960 4.2549 -16.7722 -8.4875 -15.8200 -8.3748 -547.3597 -492.0663 -288.2034 -38.2820 -25.3820 -36.7123 21.0342 -37.6515 -17.5430 -150.0372 -183.3845 -125.6331 55.1517 2.6726 3.7222 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF14water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8780603 RMSD=1.239e-09 Dipole=-1.0807171,-0.1496596,-2.5300365 Quadrupole=-0.2430787,4.0261538,-3.7830751,-4.8924143,-0.1476267,-4.6682525 PG=C01 [X(H12O6)] 0 -1.2062621638 -2.1469602372 0.5365751742 0 -0.8164389978 -3.0296869677 0.5291716444 0 -1.0735185475 -1.7986823038 -0.3747764286 0 0.2581378368 2.1856489401 -1.8884838408 0 -1.6148850343 -0.9598341544 -2.4480944304 0 -0.164261342 -1.026786666 1.4967406417 0 -0.8942742298 1.9507854113 1.1512238971 0 -1.8473623346 1.7993176691 1.1657606368 0 2.3477723539 0.165392776 -0.045486711 0 1.6784771606 0.6268261142 -0.5934365506 0 -0.494037558 1.1275951887 1.5210637575 0 2.5437782485 -0.6495644496 -0.5239749427 0 -0.7862579574 -1.0594914181 -1.9636098015 0 -0.4740745036 -0.1436473348 -1.7949032963 0 0.2052179079 1.4258090084 -1.2961104733 0 -0.2554913194 1.7334890739 -0.4796618215 0 0.3976240727 -0.3516117894 1.9357754785 0 1.1472545631 -0.2287829137 1.3174629829 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:-1.2063,-2.147,.5366;-.8164,-3.0297,.5292;-1.0735,-1.7987,-.3748;.2581,2.1856,-1.8885;-1.6149,-.9598,-2.4481;-.1643,-1.0268,1.4967;-.8943,1.9508,1.1512;-1.8474,1.7993,1.1658;2.3478,.1654,-.0455;1.6785,.6268,-.5934;-.494,1.1276,1.5211;2.5438,-.6496,-.524;-.7863,-1.0595,-1.9636;-.4741,-.1436,-1.7949;.2052,1.4258,-1.2961;-.2555,1.7335,-.4797;.3976,-.3516,1.9358;1.1473,-.2288,1.3175; 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 CONF14 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 30 294.4323930196 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) -0.0142621909 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964999 0.000000 0.984622 1.548736 0.000000 5.176570 5.848034 4.465368 0.000000 3.237977 3.712940 2.301172 3.703437 0.000000 1.806232 2.318002 2.219267 4.685927 4.203631 0.000000 4.155316 5.019772 4.052075 3.259300 4.684664 3.085164 0.000000 4.047220 4.978688 3.989698 3.729717 4.552682 3.305940 0.965158 0.000000 4.279829 4.533321 3.958693 3.441605 4.768785 3.179634 3.889808 4.662187 0.000000 4.158430 4.566721 3.674831 2.474761 4.099205 3.240210 3.378721 4.111089 0.980370 0.000000 3.492735 4.286116 3.534559 3.648323 4.622540 2.179611 0.987225 1.552076 3.384641 3.072735 0.000000 4.174897 4.250313 3.798364 3.889019 4.592710 3.399863 4.624750 5.304182 0.965155 1.543614 4.070480 0.000000 2.758608 3.177505 1.775757 3.409889 0.965028 3.515960 4.333085 4.369404 3.873201 3.285721 4.124523 3.650990 0.000000 3.159929 3.721258 2.261688 2.443463 1.547342 3.422110 3.639077 3.798232 3.334484 2.582756 3.551351 3.313404 0.982187 0.000000 4.256253 4.922081 3.589062 0.964916 3.214208 3.735205 2.733849 3.226981 2.782669 1.817310 2.917938 3.220595 2.757770 1.781411 0.000000 4.122449 4.901046 3.627176 1.566219 3.602314 3.396117 1.764950 2.290372 3.069921 2.231117 2.104023 3.676523 3.206954 2.302451 0.986665 0.000000 2.784509 3.259535 3.097890 4.591526 4.861938 0.982002 2.754189 3.203027 2.827680 2.999140 1.776260 3.277976 4.136167 3.836805 3.693417 3.257076 0.000000 3.135001 3.510350 3.203138 4.110730 4.726867 1.545647 2.990985 3.619936 1.858561 2.160047 2.138938 2.349091 3.897946 3.510382 3.233554 3.007967 0.979461 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:-2.289,.9982,-.2208;-2.9172,1.137,.4985;-2.1057,.0308,-.22;1.6866,-2.294,-.6117;-1.9921,-2.1293,-1.0054;-.6743,1.6628,.2412;1.6102,.797,-1.6428;1.0883,.8965,-2.4486;1.1085,-.2246,2.0768;1.1368,-.8103,1.2912;1.1143,1.2934,-.9484;.3678,-.5488,2.6038;-1.6456,-1.6844,-.2222;-.6687,-1.7129,-.3201;1.106,-1.5649,-.3618;1.3538,-.7968,-.9293;.2441,1.9305,.463;.5372,1.257,1.111; 1.5214029 1.3500580 1.1771872 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= 3.21D-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 -458.878060273573 -458.878060274 1 4.572890559023e+02 -1.673940128885e+03 4.633469629383e+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 7.8517 157.91 0.0652 0.000 30 31 0.69190 -458.589516008 2 Singlet-A 7.9821 155.33 0.0477 0.000 28 31 0.17415 29 31 0.65058 29 32 0.13451 3 Singlet-A 8.0035 154.91 0.0363 0.000 28 31 0.64665 28 33 0.12912 29 31 -0.18696 4 Singlet-A 8.0752 153.54 0.0586 0.000 26 31 0.14199 27 31 0.66196 27 34 -0.10011 5 Singlet-A 8.1210 152.67 0.1161 0.000 25 31 -0.10713 26 31 0.65145 27 31 -0.13333 6 Singlet-A 8.2121 150.98 0.1194 0.000 25 31 0.67547 7 Singlet-A 9.0796 136.55 0.0189 0.000 26 31 -0.10160 26 33 -0.11878 28 32 0.10275 29 31 -0.10663 29 32 0.37358 30 32 0.29921 30 33 0.41428 8 Singlet-A 9.0996 136.25 0.0199 0.000 26 32 0.11371 27 32 -0.12116 28 31 -0.10378 28 32 0.12277 29 31 -0.12389 29 32 0.45554 29 33 -0.16413 29 35 0.12365 30 32 -0.13862 30 33 -0.33972 9 Singlet-A 9.1614 135.33 0.0042 0.000 28 33 0.18914 28 34 0.10810 30 32 0.55458 30 33 -0.31790 10 Singlet-A 9.1871 134.95 0.0208 0.000 26 32 -0.10415 26 33 -0.16465 28 31 -0.10770 28 33 0.44511 28 34 0.20619 30 32 -0.19811 30 33 0.14635 30 34 -0.31307 11 Singlet-A 9.2832 133.56 0.0302 0.000 26 32 0.10695 26 34 -0.19242 27 31 -0.11451 27 32 0.42109 27 34 -0.39158 27 35 -0.13154 28 34 -0.10425 12 Singlet-A 9.2983 133.34 0.0493 0.000 26 31 -0.10097 26 32 -0.28016 26 33 -0.30570 27 33 0.12697 29 32 0.10169 29 33 0.14166 30 32 -0.13808 30 34 0.42635 30 36 0.11291 13 Singlet-A 9.3150 133.10 0.0020 0.000 26 32 0.20016 26 33 0.19938 27 33 -0.13040 28 33 0.23986 28 34 0.12693 29 33 -0.19986 30 33 0.22907 30 34 0.41920 14 Singlet-A 9.3798 132.18 0.0213 0.000 25 31 0.11792 25 32 0.47792 25 34 0.17992 25 35 -0.18786 27 32 0.26075 27 34 0.27194 15 Singlet-A 9.4190 131.63 0.0463 0.000 24 31 0.26778 25 32 -0.20116 26 32 0.24898 26 34 0.18750 27 32 0.31969 27 34 0.22951 28 32 0.21236 29 34 0.19936 16 Singlet-A 9.4320 131.45 0.0157 0.000 24 31 -0.13254 26 33 0.14141 27 34 0.12891 28 32 0.37632 29 33 0.46292 29 34 -0.21965 17 Singlet-A 9.4371 131.38 0.0047 0.000 24 31 -0.11621 26 32 -0.18567 28 32 0.48519 28 33 -0.15475 29 32 -0.23994 29 33 -0.29819 18 Singlet-A 9.4905 130.64 0.0122 0.000 24 31 0.31205 25 32 0.27404 25 34 0.17268 26 32 0.26479 26 33 -0.19959 27 32 -0.27673 27 34 -0.11364 28 34 -0.17215 29 33 0.10269 19 Singlet-A 9.5329 130.06 0.0197 0.000 24 31 0.12766 26 32 -0.25270 26 33 0.20626 26 34 -0.10972 27 33 -0.11794 28 33 0.16127 28 34 -0.12768 29 33 0.18301 29 34 0.48845 20 Singlet-A 9.5466 129.87 0.0253 0.000 24 31 -0.32552 26 32 0.24786 27 33 0.36548 28 34 0.12778 29 33 0.11882 29 34 0.32235 PT1640.300S Fri Sep 30 02:44:18 2022 -19.13169 -19.12478 -19.12359 -19.12350 -19.12208 -19.11156 -1.02786 -1.01590 -1.01229 -1.01048 -1.00141 -0.99146 -0.54740 -0.53436 -0.53067 -0.52868 -0.52702 -0.51875 -0.42944 -0.42193 -0.40464 -0.39810 -0.39066 -0.37631 -0.33052 -0.32534 -0.32472 -0.32186 -0.32008 -0.31349 0.00819 0.05187 0.05519 0.05838 0.08589 0.10419 0.11646 0.12109 0.12532 0.14449 0.15079 0.15677 0.16415 0.17067 0.17472 0.18243 0.18754 0.20878 0.21532 0.22610 0.23299 0.23457 0.24892 0.25340 0.26079 0.26240 0.27002 0.27905 0.28713 0.28956 0.32486 0.34785 0.37034 0.41016 0.43449 0.46971 0.49446 0.50769 0.51857 0.54150 0.54336 0.56696 0.57669 0.59329 0.61417 0.62225 0.63492 0.65468 0.91681 0.93510 0.94543 0.96880 0.99930 1.00591 1.01085 1.02386 1.03324 1.03934 1.05315 1.05839 1.06394 1.07723 1.08078 1.09036 1.11682 1.12344 1.21829 1.24368 1.26381 1.27140 1.28336 1.29238 1.30118 1.30782 1.33437 1.35081 1.37007 1.38777 1.40253 1.41351 1.43737 1.44625 1.49358 1.53463 1.57530 1.59798 1.60615 1.62020 1.64190 1.67752 1.71001 1.71509 1.75577 1.77101 1.78751 1.81677 2.01760 2.02205 2.03495 2.04056 2.06092 2.23170 2.28013 2.30197 2.30406 2.32577 2.38966 2.42921 2.54795 2.57638 2.58711 2.59617 2.60866 2.69080 2.69965 2.70582 2.72701 2.75477 2.78528 2.82220 3.06471 3.07775 3.08260 3.09058 3.10656 3.11890 3.12675 3.14263 3.15148 3.17186 3.18062 3.19937 3.29012 3.30576 3.31477 3.32601 3.33754 3.35464 3.68438 3.68938 3.69650 3.72043 3.73217 3.75935 3.89714 3.89893 3.91011 3.91434 3.92631 3.93472 4.98782 4.99736 5.00709 5.02194 5.02382 5.04975 5.33939 5.37538 5.39665 5.40657 5.45528 5.46494 5.63706 5.64770 5.65532 5.67350 5.69169 5.73509 49.87104 49.87318 49.88958 49.90981 49.92966 49.95959 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 -0.741929 0.318726 0.418081 0.346670 0.322777 0.412541 -0.728554 0.316165 -0.700980 0.387728 0.402245 0.308129 -0.741416 0.420901 -0.747587 0.411096 -0.799242 0.394651 -0.00000 -2.7405 -6.0654 -2.1782 7.0032 -43.4090 -42.8542 -34.9331 -6.3624 -5.6858 3.8910 -3.0102 -2.4554 5.4656 -6.3624 -5.6858 3.8910 -28.5376 -45.2197 -14.4280 3.9481 -15.6960 4.2549 -16.7722 -8.4875 -15.8200 -8.3748 -547.3597 -492.0663 -288.2034 -38.2820 -25.3820 -36.7123 21.0342 -37.6515 -17.5430 -150.0372 -183.3845 -125.6331 55.1517 2.6726 3.7222 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 LAMSABHI 30-Sep-2022 0 Electronicspectrum 6Agua-solo CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8780603 RMSD=1.239e-09 PG=C01 [X(H12O6)] 0 -1.2062621638 -2.1469602372 0.5365751742 0 -0.8164389978 -3.0296869677 0.5291716444 0 -1.0735185475 -1.7986823038 -0.3747764286 0 0.2581378368 2.1856489401 -1.8884838408 0 -1.6148850343 -0.9598341544 -2.4480944304 0 -0.164261342 -1.026786666 1.4967406417 0 -0.8942742298 1.9507854113 1.1512238971 0 -1.8473623346 1.7993176691 1.1657606368 0 2.3477723539 0.165392776 -0.045486711 0 1.6784771606 0.6268261142 -0.5934365506 0 -0.494037558 1.1275951887 1.5210637575 0 2.5437782485 -0.6495644496 -0.5239749427 0 -0.7862579574 -1.0594914181 -1.9636098015 0 -0.4740745036 -0.1436473348 -1.7949032963 0 0.2052179079 1.4258090084 -1.2961104733 0 -0.2554913194 1.7334890739 -0.4796618215 0 0.3976240727 -0.3516117894 1.9357754785 0 1.1472545631 -0.2287829137 1.3174629829 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:-1.2063,-2.147,.5366;-.8164,-3.0297,.5292;-1.0735,-1.7987,-.3748;.2581,2.1856,-1.8885;-1.6149,-.9598,-2.4481;-.1643,-1.0268,1.4967;-.8943,1.9508,1.1512;-1.8474,1.7993,1.1658;2.3478,.1654,-.0455;1.6785,.6268,-.5934;-.494,1.1276,1.5211;2.5438,-.6496,-.524;-.7863,-1.0595,-1.9636;-.4741,-.1436,-1.7949;.2052,1.4258,-1.2961;-.2555,1.7335,-.4797;.3976,-.3516,1.9358;1.1473,-.2288,1.3175; 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 CONF14 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 30 294.4323930196 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) -0.0142621909 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964999 0.000000 0.984622 1.548736 0.000000 5.176570 5.848034 4.465368 0.000000 3.237977 3.712940 2.301172 3.703437 0.000000 1.806232 2.318002 2.219267 4.685927 4.203631 0.000000 4.155316 5.019772 4.052075 3.259300 4.684664 3.085164 0.000000 4.047220 4.978688 3.989698 3.729717 4.552682 3.305940 0.965158 0.000000 4.279829 4.533321 3.958693 3.441605 4.768785 3.179634 3.889808 4.662187 0.000000 4.158430 4.566721 3.674831 2.474761 4.099205 3.240210 3.378721 4.111089 0.980370 0.000000 3.492735 4.286116 3.534559 3.648323 4.622540 2.179611 0.987225 1.552076 3.384641 3.072735 0.000000 4.174897 4.250313 3.798364 3.889019 4.592710 3.399863 4.624750 5.304182 0.965155 1.543614 4.070480 0.000000 2.758608 3.177505 1.775757 3.409889 0.965028 3.515960 4.333085 4.369404 3.873201 3.285721 4.124523 3.650990 0.000000 3.159929 3.721258 2.261688 2.443463 1.547342 3.422110 3.639077 3.798232 3.334484 2.582756 3.551351 3.313404 0.982187 0.000000 4.256253 4.922081 3.589062 0.964916 3.214208 3.735205 2.733849 3.226981 2.782669 1.817310 2.917938 3.220595 2.757770 1.781411 0.000000 4.122449 4.901046 3.627176 1.566219 3.602314 3.396117 1.764950 2.290372 3.069921 2.231117 2.104023 3.676523 3.206954 2.302451 0.986665 0.000000 2.784509 3.259535 3.097890 4.591526 4.861938 0.982002 2.754189 3.203027 2.827680 2.999140 1.776260 3.277976 4.136167 3.836805 3.693417 3.257076 0.000000 3.135001 3.510350 3.203138 4.110730 4.726867 1.545647 2.990985 3.619936 1.858561 2.160047 2.138938 2.349091 3.897946 3.510382 3.233554 3.007967 0.979461 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:-2.289,.9982,-.2208;-2.9172,1.137,.4985;-2.1057,.0308,-.22;1.6866,-2.294,-.6117;-1.9921,-2.1293,-1.0054;-.6743,1.6628,.2412;1.6102,.797,-1.6428;1.0883,.8965,-2.4486;1.1085,-.2246,2.0768;1.1368,-.8103,1.2912;1.1143,1.2934,-.9484;.3678,-.5488,2.6038;-1.6456,-1.6844,-.2222;-.6687,-1.7129,-.3201;1.106,-1.5649,-.3618;1.3538,-.7968,-.9293;.2441,1.9305,.463;.5372,1.257,1.111; 1.5214029 1.3500580 1.1771872 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= 2.01D-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 -458.882775524880 -458.894447823356 -0.011672298476 -458.894502844342 -0.000055020986 -458.894513691008 -0.000010846666 -458.894519743473 -0.000006052465 -458.894519783636 -0.000000040164 -458.894519794550 -0.000000010914 -458.894519794750 -0.000000000200 -458.894519795 8 4.572487248406e+02 -1.674054753152e+03 4.634854587466e+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. PT532.900S Fri Sep 30 02:45:32 2022 -19.13136 -19.12459 -19.12334 -19.12332 -19.12183 -19.11133 -1.02691 -1.01485 -1.01121 -1.00932 -1.00033 -0.99026 -0.54633 -0.53327 -0.52949 -0.52753 -0.52584 -0.51760 -0.42942 -0.42208 -0.40489 -0.39831 -0.39092 -0.37658 -0.33071 -0.32558 -0.32502 -0.32215 -0.32026 -0.31368 0.00714 0.05020 0.05373 0.05668 0.08400 0.10243 0.11565 0.12027 0.12424 0.14323 0.14965 0.15556 0.16265 0.16889 0.17331 0.18012 0.18530 0.20466 0.21200 0.22244 0.22797 0.22898 0.24579 0.24848 0.25589 0.25998 0.26586 0.27782 0.28420 0.28655 0.31375 0.33465 0.35250 0.38869 0.41976 0.45342 0.47242 0.48650 0.49583 0.51004 0.52080 0.52856 0.54465 0.55053 0.55841 0.57356 0.58664 0.59464 0.59934 0.62017 0.64403 0.65171 0.66704 0.68895 0.70323 0.71729 0.72375 0.75091 0.75972 0.76849 0.78714 0.81751 0.82856 0.83304 0.84863 0.85974 0.87797 0.88428 0.89978 0.90361 0.91164 0.93225 0.94181 0.94406 0.95943 0.96391 0.98272 0.99097 1.00368 1.01134 1.02395 1.02747 1.05096 1.05520 1.06374 1.07820 1.09093 1.09638 1.10425 1.11899 1.12129 1.14149 1.15031 1.16584 1.17377 1.20087 1.21039 1.22630 1.24096 1.25793 1.28638 1.30722 1.32591 1.33615 1.35410 1.37119 1.37919 1.39713 1.41738 1.45171 1.46429 1.49237 1.51419 1.54022 1.55079 1.55868 1.56314 1.58195 1.59862 1.60473 1.62159 1.66104 1.68910 1.71314 1.78317 1.79901 1.84351 1.87749 1.89337 1.99897 2.04017 2.10848 2.19086 2.20310 2.21922 2.23434 2.28373 2.34666 2.69088 2.71139 2.72339 2.73493 2.75283 2.76016 2.77158 2.77477 2.81089 2.86509 2.88920 2.95691 3.09553 3.10350 3.12298 3.13818 3.14843 3.17106 3.19595 3.22888 3.24962 3.27616 3.28613 3.29583 3.32553 3.32982 3.35296 3.37227 3.38533 3.41615 3.43764 3.44317 3.45717 3.46970 3.47353 3.49799 3.50113 3.53040 3.53873 3.56539 3.58649 3.63063 3.76873 3.77952 3.82295 3.84416 3.85763 3.93159 4.00291 4.00724 4.02234 4.04014 4.04690 4.12268 4.15064 4.17764 4.18733 4.19358 4.23188 4.24926 4.29986 4.32291 4.33915 4.35015 4.35131 4.39501 4.62687 4.63735 4.64627 4.64856 4.65959 4.75620 4.81801 4.84221 4.86492 4.87381 4.87628 4.90330 5.01239 5.02418 5.04087 5.04401 5.06734 5.13160 5.14475 5.15352 5.17238 5.19778 5.21137 5.25383 5.25762 5.28231 5.29178 5.29742 5.31024 5.32451 5.35098 5.35503 5.36586 5.38332 5.38963 5.39423 5.41961 5.43538 5.45117 5.45303 5.45524 5.56272 5.57674 5.58249 5.58885 5.59073 5.60077 5.61646 5.64120 5.66278 5.68237 5.70757 5.73903 5.74462 5.78592 5.79022 5.82588 5.85243 5.90363 5.93068 6.92678 6.92757 6.95368 6.97394 6.98800 7.00467 7.00872 7.02206 7.03228 7.06373 7.08887 7.14516 14.35696 14.36357 14.37244 14.37782 14.38241 14.38428 14.39173 14.39548 14.39933 14.40928 14.41497 14.43096 14.44863 14.45370 14.46204 14.47613 14.47754 14.49936 14.66539 14.66792 14.67369 14.68245 14.68775 14.70353 15.05644 15.06135 15.06796 15.06849 15.07463 15.08319 50.00046 50.00552 50.00930 50.02112 50.06193 50.06488 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 -0.783881 0.295488 0.486329 0.303804 0.300087 0.451534 -0.794239 0.289813 -0.739619 0.444596 0.489591 0.286322 -0.789863 0.478337 -0.744466 0.466466 -0.871004 0.430708 -0.00000 -2.5519 -5.8261 -2.1022 6.6989 -42.7063 -42.3138 -34.7237 -6.1355 -5.4851 3.7824 -2.7917 -2.3992 5.1909 -6.1355 -5.4851 3.7824 -26.9728 -43.2893 -13.8044 3.8136 -15.0575 4.0723 -15.9440 -8.0407 -15.3789 -7.7608 -543.2558 -487.0424 -286.2146 -37.0856 -25.3735 -36.1291 21.1533 -35.9349 -16.8585 -148.1547 -180.0672 -125.9478 53.6882 2.9085 4.2512 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES21 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8945198 RMSD=8.691e-09 Dipole=-1.0286826,-0.1139213,-2.4238161 Quadrupole=-0.2734391,3.9418939,-3.6684548,-4.6701891,-0.1130733,-4.4922009 PG=C01 [X(H12O6)] 0 -1.2062621638 -2.1469602372 0.5365751742 0 -0.8164389978 -3.0296869677 0.5291716444 0 -1.0735185475 -1.7986823038 -0.3747764286 0 0.2581378368 2.1856489401 -1.8884838408 0 -1.6148850343 -0.9598341544 -2.4480944304 0 -0.164261342 -1.026786666 1.4967406417 0 -0.8942742298 1.9507854113 1.1512238971 0 -1.8473623346 1.7993176691 1.1657606368 0 2.3477723539 0.165392776 -0.045486711 0 1.6784771606 0.6268261142 -0.5934365506 0 -0.494037558 1.1275951887 1.5210637575 0 2.5437782485 -0.6495644496 -0.5239749427 0 -0.7862579574 -1.0594914181 -1.9636098015 0 -0.4740745036 -0.1436473348 -1.7949032963 0 0.2052179079 1.4258090084 -1.2961104733 0 -0.2554913194 1.7334890739 -0.4796618215 0 0.3976240727 -0.3516117894 1.9357754785 0 1.1472545631 -0.2287829137 1.3174629829