Gaussian 16 GINC-CIBELES2-187 LAMSABHI Optimization 6Agua-solo CONF27 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:-1.0494,-1.1409,.6068;-.1895,-1.3204,1.0391;-1.352,-.2869,.9795;-.1419,2.8761,-.7428;-.4442,-.5709,-.8537;1.6101,-2.5534,1.5375;-1.8819,1.3892,1.3944;-2.8393,1.3542,1.3032;2.5654,-.68,-.8035;2.8393,-1.485,-1.2537;-1.5721,1.8139,.5651;1.6935,-.4662,-1.1952;-.0115,-.1269,-1.6299;-.3518,-.5731,-2.4124;-.9387,2.3946,-.9876;-.61,1.5347,-1.3208;1.5222,-1.5965,1.5802;1.9581,-1.2754,.7616; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212900/Gau-27333.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212900/" 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 CONF27 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 2 3 4 5 6 7 7 9 9 9 11 12 13 13 15 17 2 3 5 17 7 15 13 17 8 11 10 12 18 15 13 14 16 16 18 0.979 0.9797 1.6806 1.8163 1.8062 0.9626 0.9934 0.9619 0.9624 0.9819 0.9621 0.9794 1.7812 1.7746 1.792 0.9628 1.793 0.979 0.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 10 10 12 5 5 5 12 12 14 4 4 11 2 2 6 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 3 5 5 8 11 11 12 18 18 12 14 16 14 16 16 11 16 16 6 18 18 105.2572 97.4497 98.4016 103.6734 96.5922 104.4524 104.4188 103.214 96.9418 98.0621 105.9005 97.7065 116.4622 116.8231 116.8473 103.6876 104.3572 97.4821 102.9495 96.9152 104.3542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 7 9 13 9 1 1 1 7 9 13 9 2 3 5 11 12 16 18 2 3 5 11 12 16 18 17 7 13 15 13 15 17 17 7 13 15 13 15 17 4 16 11 2 2 3 5 4 16 11 2 2 3 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.0196 174.1777 173.4544 170.3592 170.6379 173.5766 187.9829 177.653 172.8552 178.3974 178.0285 176.2614 179.2706 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 5 5 2 2 2 3 3 3 3 3 5 5 3 3 8 8 10 10 10 18 18 18 10 10 12 12 5 5 12 12 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 13 13 13 13 13 13 17 17 17 17 15 15 15 15 13 13 13 13 13 13 17 17 17 17 15 15 15 15 15 15 8 11 8 11 12 14 16 12 14 16 6 18 6 18 4 16 4 16 5 14 16 5 14 16 2 6 2 6 4 11 4 11 4 11 -154.7139 99.4925 106.6106 0.817 5.0479 126.3199 -112.4751 111.1106 -127.6174 -6.4125 155.2275 -99.0556 -105.4962 0.2207 -106.1856 0.0458 148.9182 -104.8505 95.5034 -15.5353 -163.4404 -8.5441 -119.5828 92.5121 -104.6008 -0.4114 1.4593 105.6487 112.2349 7.7747 10.9773 -93.4829 -136.569 118.9708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 289.0045012133 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= 2.59D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00146 0.00265 0.00314 0.00364 0.00620 0.00878 0.01014 0.01084 0.01319 0.01481 0.01631 0.01858 0.02880 0.04001 0.04248 0.04758 0.04822 0.05009 0.05220 0.05363 0.05866 0.06053 0.06183 0.06373 0.06509 0.06818 0.07031 0.07684 0.08040 0.08165 0.08576 0.08752 0.09423 0.10602 0.13337 0.43820 0.48754 0.49251 0.49905 0.50530 0.51517 0.51980 0.54872 0.54965 0.55046 0.55102 0.60773 -1.02511273e-07 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 1.85331 1.85350 3.29547 3.45741 3.45417 1.82399 1.87208 1.82376 1.82352 1.85841 1.82374 1.85559 3.40430 3.39847 3.41432 1.82429 3.40792 1.85603 1.85822 1.84308 1.72255 1.72144 1.94808 1.70887 1.83693 1.83784 1.93217 1.73429 1.71578 1.85325 1.71444 2.04656 2.02033 2.03200 1.91948 1.83684 1.72900 1.92575 1.70727 1.83543 3.04074 2.97309 3.02599 2.99704 2.95210 2.95857 3.00016 3.28351 3.12594 2.98376 3.12951 3.03105 3.15589 3.21689 -2.58602 1.80190 1.95416 0.05889 0.06244 2.19737 -1.96821 1.92158 -2.22669 -0.10908 2.65926 -1.73647 -1.88140 0.00605 -2.00608 -0.10611 2.29028 -2.09294 1.90036 -0.05734 -2.61625 -0.08205 -2.03974 1.68452 -1.99314 -0.02706 -0.07698 1.88911 2.14939 0.19461 0.37629 -1.57850 -2.19588 2.13252 -0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00004 0.00016 0.00047 0.00040 -0.00002 -0.00005 -0.00003 -0.00002 -0.00001 -0.00002 -0.00005 -0.00013 0.00017 0.00035 -0.00001 0.00029 -0.00005 -0.00002 -0.00005 -0.00006 -0.00013 0.00039 -0.00015 0.00008 0.00008 0.00039 0.00001 -0.00013 -0.00001 0.00021 0.00030 -0.00075 0.00037 -0.00047 0.00015 -0.00034 -0.00002 -0.00038 0.00020 0.00013 -0.00002 -0.00001 0.00036 0.00012 0.00004 0.00027 -0.00028 0.00059 0.00001 0.00036 0.00027 0.00040 0.00035 0.00005 -0.00011 0.00020 0.00005 -0.00002 0.00023 0.00075 -0.00010 0.00015 0.00067 -0.00039 -0.00030 -0.00051 -0.00041 -0.00030 -0.00037 -0.00080 -0.00086 0.00043 0.00045 0.00050 -0.00001 -0.00000 0.00005 0.00012 0.00009 0.00039 0.00036 -0.00078 -0.00022 -0.00063 -0.00007 -0.00059 -0.00003 -0.00000 -0.00001 0.00026 -0.00002 0.00009 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00027 -0.00006 -0.00004 -0.00000 -0.00021 0.00001 0.00001 -0.00010 -0.00000 -0.00002 0.00008 0.00009 0.00003 -0.00003 0.00007 -0.00004 -0.00000 -0.00000 -0.00006 0.00014 -0.00028 0.00017 -0.00013 0.00000 -0.00004 -0.00005 -0.00006 0.00000 -0.00011 -0.00009 0.00004 -0.00003 0.00012 0.00013 0.00009 -0.00018 -0.00024 -0.00011 -0.00011 0.00014 0.00022 -0.00003 -0.00005 -0.00011 -0.00003 -0.00009 -0.00029 -0.00017 0.00001 -0.00040 -0.00028 -0.00009 0.00017 0.00016 0.00013 0.00012 -0.00003 -0.00007 -0.00012 -0.00017 0.00018 0.00014 0.00008 0.00011 0.00007 0.00002 0.00007 0.00001 0.00005 -0.00001 0.00002 0.00012 0.00008 0.00018 0.00002 0.00012 -0.00003 -0.00005 0.00043 0.00045 0.00048 -0.00003 -0.00008 -0.00004 -0.00002 -0.00001 -0.00002 -0.00005 -0.00040 0.00011 0.00031 -0.00001 0.00008 -0.00004 -0.00001 -0.00015 -0.00006 -0.00015 0.00047 -0.00007 0.00011 0.00005 0.00047 -0.00003 -0.00013 -0.00001 0.00014 0.00044 -0.00104 0.00054 -0.00059 0.00016 -0.00038 -0.00007 -0.00044 0.00020 0.00002 -0.00011 0.00003 0.00033 0.00024 0.00017 0.00036 -0.00046 0.00034 -0.00010 0.00025 0.00041 0.00061 0.00032 -0.00000 -0.00022 0.00017 -0.00004 -0.00031 0.00005 0.00076 -0.00050 -0.00014 0.00057 -0.00022 -0.00014 -0.00037 -0.00029 -0.00033 -0.00043 -0.00093 -0.00103 0.00061 0.00059 0.00059 0.00010 0.00007 0.00007 0.00019 0.00010 0.00044 0.00035 -0.00075 -0.00010 -0.00055 0.00011 -0.00057 0.00009 1.85328 1.85345 3.29590 3.45786 3.45466 1.82396 1.87200 1.82372 1.82350 1.85840 1.82372 1.85554 3.40390 3.39859 3.41463 1.82428 3.40799 1.85599 1.85821 1.84293 1.72249 1.72129 1.94855 1.70880 1.83704 1.83788 1.93264 1.73427 1.71566 1.85323 1.71458 2.04699 2.01929 2.03254 1.91888 1.83700 1.72862 1.92568 1.70683 1.83563 3.04076 2.97297 3.02602 2.99737 2.95234 2.95874 3.00052 3.28305 3.12628 2.98365 3.12976 3.03146 3.15650 3.21720 -2.58602 1.80168 1.95433 0.05885 0.06214 2.19742 -1.96745 1.92108 -2.22682 -0.10850 2.65904 -1.73661 -1.88177 0.00576 -2.00640 -0.10654 2.28935 -2.09397 1.90097 -0.05675 -2.61567 -0.08195 -2.03967 1.68460 -1.99295 -0.02695 -0.07654 1.88945 2.14864 0.19451 0.37574 -1.57839 -2.19645 2.13261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.001539 0.000543 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.595102e-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 2 3 4 5 6 7 7 9 9 9 11 12 13 13 15 17 2 3 5 17 7 15 13 17 8 11 10 12 18 15 13 14 16 16 18 0.9807 0.9808 1.7439 1.8296 1.8279 0.9652 0.9907 0.9651 0.965 0.9834 0.9651 0.9819 1.8015 1.7984 1.8068 0.9654 1.8034 0.9822 0.9833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 10 10 12 5 5 5 12 12 14 4 4 11 2 2 6 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 3 5 5 8 11 11 12 18 18 12 14 16 14 16 16 11 16 16 6 18 18 105.6006 98.6951 98.6311 111.6168 97.9109 105.2484 105.3003 110.7054 99.3677 98.3072 106.1831 98.23 117.2591 115.7562 116.4251 109.9778 105.2431 99.0645 110.3374 97.8194 105.1623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 7 9 13 9 1 1 1 7 9 13 2 3 5 11 12 16 18 2 3 5 11 12 16 17 7 13 15 13 15 17 17 7 13 15 13 15 4 16 11 2 2 3 5 4 16 11 2 2 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.2215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.3452 173.3763 171.7178 169.1429 169.5135 171.8967 188.1314 179.1029 170.9567 179.3079 173.6667 180.8191 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 5 5 2 2 2 3 3 3 3 3 5 5 3 3 8 8 10 10 10 18 18 18 10 10 12 12 5 5 12 12 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 7 7 7 7 13 13 13 13 13 13 17 17 17 17 15 15 15 15 13 13 13 13 13 13 17 17 17 17 15 15 15 15 15 8 11 8 11 12 14 16 12 14 16 6 18 6 18 4 16 4 16 5 14 16 5 14 16 2 6 2 6 4 11 4 11 4 -148.1681 103.241 111.9648 3.374 3.5778 125.8997 -112.7701 110.0984 -127.5797 -6.2495 152.3646 -99.4924 -107.7962 0.3467 -114.9397 -6.0795 131.2232 -119.9166 108.8825 -3.2851 -149.9002 -4.7011 -116.8687 96.5162 -114.1985 -1.5502 -4.4104 108.2379 123.1513 11.1501 21.5598 -90.4414 -125.8147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0139522404 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:-1.0494,-1.1409,.6068;-.1895,-1.3204,1.0391;-1.352,-.2869,.9795;-.1419,2.8761,-.7428;-.4442,-.5709,-.8537;1.6101,-2.5534,1.5375;-1.8819,1.3892,1.3944;-2.8393,1.3542,1.3032;2.5654,-.68,-.8035;2.8393,-1.485,-1.2537;-1.5721,1.8139,.5651;1.6935,-.4662,-1.1952;-.0116,-.1269,-1.6299;-.3518,-.5731,-2.4124;-.9387,2.3946,-.9876;-.61,1.5347,-1.3208;1.5222,-1.5965,1.5802;1.9581,-1.2754,.7616; 0.000000 0.978992 0.000000 0.979708 1.556614 0.000000 4.333779 4.559392 3.799372 0.000000 1.680559 2.051666 2.065244 3.462012 0.000000 3.151788 2.237663 3.771225 6.144002 3.724039 0.000000 2.777568 3.214376 1.806158 3.131535 3.311031 5.268587 0.000000 3.148740 3.774210 2.238330 3.711937 3.754291 5.926293 0.962365 0.000000 3.907390 3.375579 4.321942 4.469761 3.011986 3.146859 5.374997 6.147083 0.000000 4.324574 3.802356 4.897928 5.307311 3.431814 3.231689 6.128900 6.844388 0.962128 0.000000 3.001027 3.458334 2.152575 2.210059 2.995414 5.490439 0.981922 1.536879 5.021069 5.800973 0.000000 3.350457 3.044201 3.746472 3.839815 2.167329 3.439630 4.788714 5.486513 0.979442 1.534373 4.354466 0.000000 2.666141 2.929107 2.937908 3.134015 0.993398 4.306989 3.865681 4.335114 2.762111 3.180143 3.319690 1.791972 0.000000 3.150333 3.535159 3.547808 3.837755 1.561398 4.834463 4.547921 4.869080 3.333069 3.515254 4.006559 2.382410 0.962829 0.000000 3.880025 4.297685 3.351225 0.962613 3.009448 6.111897 2.752201 3.153178 4.665368 5.421767 1.774623 3.893040 2.762320 3.343935 0.000000 3.326873 3.727981 3.026582 1.533762 2.163205 5.460027 3.001896 3.447856 3.905877 4.584903 2.135459 3.053810 1.793017 2.387731 0.978997 0.000000 2.787080 1.816280 3.215076 5.307484 3.292791 0.961898 4.531701 5.273111 2.758652 3.127036 4.715452 3.001583 3.849245 4.527631 5.345861 4.771445 0.000000 3.014472 2.165948 3.461421 4.889596 2.979414 1.535106 4.716576 5.497574 1.781240 2.209526 4.695172 2.133971 3.304236 3.987843 4.992014 4.339212 0.981436 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:-.0395,1.331,1.0589;.7294,1.4748,.4703;-.8267,1.4395,.4859;-2.0386,-1.636,-1.3869;.0162,-.3485,1.0839;2.9009,1.7434,.0018;-2.328,1.3577,-.5149;-3.0234,1.6212,.0961;2.3437,-1.2996,-.5744;3.0759,-1.4834,.0221;-2.3886,.3782,-.5474;1.5436,-1.417,-.0218;.0357,-1.3316,.9426;.0656,-1.7239,1.8213;-2.32,-1.3944,-.4986;-1.5089,-1.4758,.0435;2.2019,1.4553,-.5928;2.3046,.4802,-.6346; 1.9463886 1.1342149 0.8602401 -19.12767 -19.12462 -19.12458 -19.12202 -19.12183 -19.11298 -1.02938 -1.01994 -1.01282 -1.00937 -1.00542 -0.99181 -0.54317 -0.53512 -0.52918 -0.52819 -0.52562 -0.52445 -0.43367 -0.41516 -0.40943 -0.39889 -0.39611 -0.37815 -0.32835 -0.32508 -0.32421 -0.32285 -0.31896 -0.31627 0.01050 0.04314 0.05679 0.07382 0.08155 0.10286 0.11468 0.12004 0.12197 0.14041 0.15286 0.15397 0.16030 0.17166 0.18011 0.18565 0.19186 0.19707 0.19974 0.21185 0.23072 0.24251 0.24657 0.26316 0.26892 0.26977 0.27759 0.28740 0.29104 0.29403 0.33300 0.38448 0.39254 0.40947 0.45372 0.46558 0.48830 0.50538 0.52154 0.52903 0.55819 0.57469 0.58698 0.60508 0.61096 0.62530 0.63365 0.67965 0.91495 0.94229 0.95475 0.96738 0.96935 0.98901 0.99648 1.00160 1.00837 1.03876 1.05438 1.06762 1.07493 1.07851 1.10077 1.11223 1.12467 1.13775 1.17743 1.21730 1.23725 1.27645 1.28416 1.28702 1.30685 1.32631 1.32815 1.33969 1.37302 1.40012 1.41981 1.42511 1.44849 1.45572 1.46868 1.52994 1.56493 1.58833 1.60518 1.61497 1.63214 1.66132 1.69661 1.74006 1.75183 1.76672 1.80483 1.81996 2.01535 2.02632 2.03264 2.04025 2.05222 2.26284 2.27097 2.32731 2.34640 2.35762 2.42507 2.45555 2.59577 2.60266 2.61421 2.62953 2.65234 2.70995 2.72637 2.73963 2.75753 2.77822 2.78433 2.86097 3.06519 3.08432 3.08728 3.09848 3.10593 3.10916 3.12578 3.13494 3.13749 3.15435 3.19093 3.21384 3.28245 3.30132 3.31470 3.33300 3.33656 3.37766 3.65868 3.69844 3.71047 3.72611 3.73224 3.76926 3.89431 3.89982 3.90629 3.91922 3.94757 3.96291 5.00219 5.00566 5.01461 5.01963 5.04106 5.08762 5.34868 5.37678 5.41160 5.43134 5.44865 5.47183 5.65024 5.65463 5.66671 5.67882 5.69914 5.74013 49.88063 49.89059 49.90125 49.90929 49.91410 49.97031 1-A. 2.3097 -2.9932 3.9196 5.4459 -31.9562 -44.9743 -41.8362 -3.0519 6.8537 -0.8965 7.6327 -5.3854 -2.2473 -3.0519 6.8537 -0.8965 46.9326 -10.0313 6.1757 6.6965 19.9556 31.2468 -10.1565 -23.7748 13.7546 -12.0036 -741.0135 -510.7515 -159.5809 -73.4729 29.1734 -8.0491 -5.2117 20.1170 -16.9711 -221.8938 -198.7965 -112.3644 26.9063 21.5989 15.1877 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:-1.0866,-1.1749,.6094;-.2341,-1.3812,1.048;-1.3776,-.3181,.988;-.2242,2.9784,-.9056;-.4659,-.5912,-.9122;1.6539,-2.6455,1.6337;-1.8424,1.3963,1.4189;-2.8001,1.5033,1.4681;2.5516,-.6486,-.7431;3.0073,-1.3075,-1.2813;-1.5774,1.8247,.5742;1.6955,-.4901,-1.1972;-.013,-.1395,-1.6687;-.3455,-.5605,-2.4714;-.9743,2.3828,-1.0255;-.5859,1.5399,-1.347;1.4829,-1.6965,1.5957;1.9417,-1.3847,.7838; 0.000000 0.980728 0.000000 0.980828 1.562445 0.000000 4.504261 4.777272 3.972794 0.000000 1.743890 2.126049 2.125220 3.577726 0.000000 3.274555 2.346510 3.876012 6.450103 3.898127 0.000000 2.799569 3.230915 1.827870 3.244163 3.358404 5.348534 0.000000 3.293356 3.883483 2.360477 3.800781 3.937210 6.089224 0.964967 0.000000 3.917008 3.391850 4.306320 4.570166 3.022755 3.231547 5.306878 6.177485 0.000000 4.511331 3.992143 5.035396 5.380670 3.565356 3.481307 6.174165 7.013232 0.965082 0.000000 3.039693 3.508106 2.191587 2.313435 3.046581 5.616668 0.983429 1.548374 4.990123 5.854273 0.000000 3.387186 3.091637 3.774745 3.975006 2.182449 3.558331 4.787408 5.593626 0.981938 1.547809 4.382747 0.000000 2.722915 2.995181 2.992024 3.216853 0.990663 4.468217 3.903674 4.506298 2.773694 3.261321 3.366969 1.806781 0.000000 3.227628 3.615478 3.618186 3.871661 1.564112 5.019616 4.604760 5.079785 3.374578 3.635221 4.059887 2.407105 0.965372 0.000000 3.916913 4.360560 3.392898 0.965214 3.019244 6.265976 2.775145 3.213295 4.658410 5.434675 1.798395 3.925660 2.774859 3.339009 0.000000 3.383530 3.793771 3.087323 1.547507 2.178328 5.605324 3.041301 3.581791 3.872777 4.585042 2.180697 3.057523 1.803391 2.394514 0.982168 0.000000 2.801330 1.829582 3.232844 5.570022 3.362882 0.965091 4.544679 5.347808 2.776756 3.279104 4.775727 3.049764 3.913905 4.601588 5.435862 4.838807 0.000000 3.040626 2.191766 3.492418 5.155792 3.050014 1.547502 4.738891 5.594126 1.801479 2.325102 4.767467 2.187553 3.374404 4.062849 5.096144 4.413964 0.983328 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:.0054,1.3494,1.0857;.79,1.4824,.5126;-.7724,1.4853,.5037;-2.2393,-1.7203,-1.3281;.0007,-.394,1.1261;3.0581,1.7258,-.0376;-2.2565,1.4321,-.5619;-3.0303,1.7928,-.112;2.2629,-1.3485,-.6369;3.0208,-1.7517,-.1958;-2.3883,.4575,-.5619;1.5074,-1.4768,-.023;-.0051,-1.3705,.9597;.0015,-1.7916,1.8284;-2.3919,-1.3377,-.4552;-1.5496,-1.4654,.0335;2.2881,1.4263,-.5363;2.3791,.4485,-.5874; 1.8872359 1.1240073 0.8478516 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= 2.83D-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 9.08722526e-01 -1.17760188e+00 1.54210328e+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 -0.001281061 -0.001872851 -0.000180926 0.001798876 -0.000647991 0.001437319 -0.001121353 0.001514221 0.000854131 0.002132066 0.002541576 0.000314592 -0.000663345 -0.000286572 -0.000020416 0.000566565 -0.003660378 0.000864243 0.001173262 -0.001050138 0.001965349 -0.003241271 0.000186115 0.000720893 0.001487342 0.001755415 0.001916595 0.001917764 -0.002573403 -0.001802022 0.000628255 0.001269409 -0.001721786 -0.002686955 0.000905884 -0.001334978 0.001070987 0.001669371 0.000033726 -0.000504391 -0.000823093 -0.002475851 -0.002273958 0.001328735 0.000267285 0.001255655 -0.003035422 -0.001256265 -0.001538173 0.001724802 0.002055587 0.001279734 0.001054321 -0.001637474 0.003660378 0.001617932 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877306573566 -458.877307512874 -0.000000939308 -458.877307515695 -0.000000002821 -458.877307523266 -0.000000007571 -458.877307523575 -0.000000000309 -458.877307523587 -0.000000000012 -458.877307524 6 4.572884329921e+02 -1.657959658794e+03 4.554904219583e+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) PT4377.900S Fri Sep 30 02:40:59 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 -0.813205 0.401018 0.413071 0.306973 0.435717 0.310067 -0.742917 0.314479 -0.720132 0.306704 0.423337 0.407190 -0.764601 0.331805 -0.712952 0.407945 -0.740190 0.435690 -0.00000 -19.13034 -19.12471 -19.12450 -19.12249 -19.12231 -19.11283 -1.02716 -1.01704 -1.01214 -1.00698 -1.00400 -0.99155 -0.54420 -0.53683 -0.53010 -0.52825 -0.52489 -0.52230 -0.43229 -0.41373 -0.40881 -0.39589 -0.39254 -0.37447 -0.32980 -0.32524 -0.32420 -0.32289 -0.31926 -0.31612 0.01046 0.04295 0.05565 0.07346 0.07969 0.10261 0.11165 0.12078 0.12204 0.14034 0.15210 0.15477 0.15909 0.16974 0.17507 0.18251 0.19110 0.19471 0.20800 0.21747 0.22739 0.23932 0.24015 0.26007 0.26458 0.27320 0.27802 0.28184 0.28771 0.28792 0.31954 0.36377 0.37273 0.40618 0.44376 0.46333 0.49155 0.50441 0.51714 0.53004 0.53701 0.56996 0.58137 0.60166 0.60797 0.62044 0.62702 0.67064 0.91563 0.94083 0.95980 0.96596 0.97352 0.99032 0.99698 0.99932 1.01985 1.03316 1.04564 1.07001 1.07255 1.07923 1.09722 1.10697 1.12147 1.12800 1.18713 1.22817 1.24362 1.27095 1.27594 1.28206 1.28641 1.31335 1.33174 1.34005 1.36780 1.39024 1.40040 1.41515 1.42772 1.43856 1.44562 1.50990 1.55273 1.59621 1.60501 1.60738 1.62051 1.65258 1.70127 1.74056 1.75867 1.76961 1.79741 1.81948 2.01336 2.02490 2.02834 2.03681 2.04473 2.24511 2.25223 2.30835 2.31758 2.32822 2.40557 2.42101 2.56640 2.57941 2.58836 2.59427 2.59893 2.69484 2.71123 2.71813 2.74392 2.75134 2.76547 2.82332 3.06215 3.07804 3.08760 3.09006 3.09197 3.10090 3.12544 3.13550 3.13706 3.15268 3.18488 3.20435 3.27904 3.29670 3.30744 3.32180 3.32911 3.37028 3.66117 3.69605 3.70993 3.71670 3.72132 3.75048 3.88996 3.89457 3.90154 3.90784 3.93676 3.94480 4.98948 4.99560 5.00105 5.00774 5.03735 5.07866 5.33064 5.36432 5.40205 5.42219 5.43016 5.46954 5.63973 5.64166 5.65291 5.66550 5.68590 5.72729 49.87021 49.87798 49.89156 49.90242 49.90409 49.95040 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 -0.809134 0.406805 0.406767 0.316086 0.423317 0.315678 -0.742681 0.319598 -0.726924 0.315923 0.419312 0.401172 -0.746336 0.333002 -0.727963 0.409592 -0.741752 0.427538 -0.00000 8.34141675e-01 -1.47484934e+00 1.25270112e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1202 -3.7487 3.1840 5.3559 -27.9413 -40.8292 -42.7471 -4.5677 6.9835 -1.3152 9.2312 -3.6567 -5.5746 -4.5677 6.9835 -1.3152 48.1366 -16.6467 7.2574 6.1315 17.2865 18.3839 -10.7445 -24.3576 10.6015 -11.2108 -694.9841 -499.7283 -167.5314 -91.3517 35.0939 -20.4333 -6.2322 18.5971 -20.1331 -181.1518 -198.9589 -115.1042 31.5301 23.5595 19.1247 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8773075 7.25E-9 1.703E-5 -0.9046757,3.5950821,-2.6904064,-6.1795302,-3.9676663,3.2958369 C01 [X(H12O6)] 0.4483279 -0.8636937 -1.8690287 -0.000022952 -0.000016268 0.000018187 -0.000000292 0.000002411 -0.000009968 0.000010161 -0.000031547 -0.000009578 -0.000024578 -0.000001644 0.000014831 0.000025691 0.000034632 -0.000052030 -0.000010830 0.000015778 0.000005045 -0.000027942 0.000002152 -0.000016575 -0.000001791 -0.000020108 -0.000001414 0.000004231 -0.000003505 0.000009442 0.000006123 0.000022278 0.000014472 0.000000191 -0.000006061 0.000000599 0.000009259 0.000024360 0.000029129 -0.000012543 -0.000015335 -0.000008161 0.000010837 -0.000000696 0.000005934 0.000011136 0.000000786 -0.000007336 0.000006939 -0.000011036 0.000023699 0.000024718 -0.000021015 0.000001014 -0.000008357 0.000024817 -0.000017289 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:-1.0866,-1.1749,.6094;-.2341,-1.3812,1.048;-1.3776,-.3181,.988;-.2242,2.9784,-.9056;-.4659,-.5912,-.9122;1.6539,-2.6455,1.6337;-1.8424,1.3963,1.4189;-2.8001,1.5033,1.4681;2.5516,-.6486,-.7431;3.0073,-1.3075,-1.2813;-1.5774,1.8247,.5742;1.6955,-.4901,-1.1972;-.013,-.1395,-1.6687;-.3455,-.5605,-2.4714;-.9743,2.3828,-1.0255;-.5859,1.5399,-1.347;1.4829,-1.6965,1.5957;1.9417,-1.3847,.7838; Gaussian 16 GINC-CIBELES2-187 LAMSABHI Optimization 6Agua-solo CONF27 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:-1.0866,-1.1749,.6094;-.2341,-1.3812,1.048;-1.3776,-.3181,.988;-.2242,2.9784,-.9056;-.4659,-.5912,-.9122;1.6539,-2.6455,1.6337;-1.8424,1.3963,1.4189;-2.8001,1.5033,1.4681;2.5516,-.6486,-.7431;3.0073,-1.3075,-1.2813;-1.5774,1.8247,.5742;1.6955,-.4901,-1.1972;-.013,-.1395,-1.6687;-.3455,-.5605,-2.4714;-.9743,2.3828,-1.0255;-.5859,1.5399,-1.347;1.4829,-1.6965,1.5957;1.9417,-1.3847,.7838; Optimization 6Agua-solo CONF27 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/CONF27/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 2 3 4 5 6 7 7 9 9 9 11 12 13 13 15 17 2 3 5 17 7 15 13 17 8 11 10 12 18 15 13 14 16 16 18 0.9807 0.9808 1.7439 1.8296 1.8279 0.9652 0.9907 0.9651 0.965 0.9834 0.9651 0.9819 1.8015 1.7984 1.8068 0.9654 1.8034 0.9822 0.9833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 8 10 10 12 5 5 5 12 12 14 4 4 11 2 2 6 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 3 5 5 8 11 11 12 18 18 12 14 16 14 16 16 11 16 16 6 18 18 105.6006 98.6951 98.6311 111.6168 97.9109 105.2484 105.3003 110.7054 99.3677 98.3072 106.1831 98.23 117.2591 115.7562 116.4251 109.9778 105.2431 99.0645 110.3374 97.8194 105.1623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 7 9 13 9 1 1 1 7 9 13 9 2 3 5 11 12 16 18 2 3 5 11 12 16 18 17 7 13 15 13 15 17 17 7 13 15 13 15 17 4 16 11 2 2 3 5 4 16 11 2 2 3 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.2215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.3452 173.3763 171.7178 169.1429 169.5135 171.8967 188.1314 179.1029 170.9567 179.3079 173.6667 180.8191 184.314 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 5 5 2 2 2 3 3 3 3 3 5 5 3 3 8 8 10 10 10 18 18 18 10 10 12 12 5 5 12 12 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 13 13 13 13 13 13 17 17 17 17 15 15 15 15 13 13 13 13 13 13 17 17 17 17 15 15 15 15 15 15 8 11 8 11 12 14 16 12 14 16 6 18 6 18 4 16 4 16 5 14 16 5 14 16 2 6 2 6 4 11 4 11 4 11 -148.1681 103.241 111.9648 3.374 3.5778 125.8997 -112.7701 110.0984 -127.5797 -6.2495 152.3646 -99.4924 -107.7962 0.3467 -114.9397 -6.0795 131.2232 -119.9166 108.8825 -3.2851 -149.9002 -4.7011 -116.8687 96.5162 -114.1985 -1.5502 -4.4104 108.2379 123.1513 11.1501 21.5598 -90.4414 -125.8147 122.1841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00052 0.00150 0.00155 0.00185 0.00208 0.00331 0.00438 0.00537 0.00589 0.00649 0.00674 0.00770 0.00849 0.00951 0.01043 0.01089 0.01168 0.01207 0.01285 0.01359 0.01469 0.01606 0.01670 0.01780 0.01816 0.01895 0.01936 0.02027 0.02074 0.04073 0.04597 0.05963 0.06139 0.06355 0.06617 0.38553 0.43725 0.44133 0.44778 0.45416 0.46783 0.46983 0.52633 0.52641 0.52663 0.52683 0.52688 Angle between quadratic step and forces= 67.80 degrees. 1 2 3 0.00482538 0.00001265 0.00000000 0.00000776 0.00000133 0.00000133 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 1.85331 1.85350 3.29547 3.45741 3.45417 1.82399 1.87208 1.82376 1.82352 1.85841 1.82374 1.85559 3.40430 3.39847 3.41432 1.82429 3.40792 1.85603 1.85822 1.84308 1.72255 1.72144 1.94808 1.70887 1.83693 1.83784 1.93217 1.73429 1.71578 1.85325 1.71444 2.04656 2.02033 2.03200 1.91948 1.83684 1.72900 1.92575 1.70727 1.83543 3.04074 2.97309 3.02599 2.99704 2.95210 2.95857 3.00016 3.28351 3.12594 2.98376 3.12951 3.03105 3.15589 3.21689 -2.58602 1.80190 1.95416 0.05889 0.06244 2.19737 -1.96821 1.92158 -2.22669 -0.10908 2.65926 -1.73647 -1.88140 0.00605 -2.00608 -0.10611 2.29028 -2.09294 1.90036 -0.05734 -2.61625 -0.08205 -2.03974 1.68452 -1.99314 -0.02706 -0.07698 1.88911 2.14939 0.19461 0.37629 -1.57850 -2.19588 2.13252 -0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00036 0.00007 -0.00008 -0.00027 -0.00059 0.00148 0.00017 0.00100 0.00353 -0.00933 0.00369 -0.00058 0.00025 -0.00026 -0.00188 -0.00009 0.00013 0.00009 0.00057 -0.00089 0.00015 0.00002 0.00041 0.00095 -0.00159 0.00055 -0.00104 -0.00043 0.00121 0.00121 0.00059 -0.00405 -0.00440 -0.00261 -0.00296 -0.00516 -0.00057 0.00420 -0.00596 -0.00136 0.00341 0.00533 0.00520 0.00425 0.00411 0.00142 0.00147 0.00138 0.00143 0.00338 0.00117 0.00359 0.00402 0.00180 0.00423 -0.00306 -0.00493 -0.00332 -0.00519 -0.00212 -0.00163 -0.00274 -0.00225 -0.00031 0.00018 0.00001 -0.00007 0.00282 0.00010 0.00072 -0.00003 -0.00031 -0.00003 -0.00003 -0.00000 -0.00001 -0.00006 -0.00172 -0.00033 -0.00009 -0.00003 -0.00073 -0.00002 0.00010 -0.00042 -0.00113 -0.00077 -0.00008 0.00036 0.00007 -0.00008 -0.00027 -0.00059 0.00148 0.00016 0.00100 0.00352 -0.00933 0.00369 -0.00058 0.00025 -0.00026 -0.00188 -0.00010 0.00013 0.00008 0.00057 -0.00090 0.00014 0.00002 0.00041 0.00095 -0.00158 0.00055 -0.00104 -0.00043 0.00121 0.00121 0.00059 -0.00405 -0.00440 -0.00261 -0.00296 -0.00516 -0.00057 0.00420 -0.00596 -0.00136 0.00341 0.00533 0.00520 0.00424 0.00411 0.00142 0.00147 0.00138 0.00143 0.00338 0.00117 0.00359 0.00402 0.00180 0.00422 -0.00306 -0.00493 -0.00332 -0.00519 -0.00213 -0.00164 -0.00274 -0.00225 -0.00031 0.00018 1.85332 1.85343 3.29829 3.45751 3.45489 1.82396 1.87177 1.82372 1.82350 1.85841 1.82373 1.85554 3.40258 3.39814 3.41423 1.82426 3.40719 1.85601 1.85832 1.84266 1.72143 1.72066 1.94800 1.70923 1.83701 1.83776 1.93191 1.73370 1.71727 1.85341 1.71544 2.05008 2.01100 2.03569 1.91889 1.83709 1.72874 1.92387 1.70718 1.83556 3.04082 2.97365 3.02509 2.99719 2.95212 2.95898 3.00111 3.28193 3.12649 2.98272 3.12908 3.03226 3.15710 3.21747 -2.59007 1.79749 1.95155 0.05593 0.05728 2.19680 -1.96401 1.91562 -2.22805 -0.10567 2.66460 -1.73127 -1.87715 0.01016 -2.00465 -0.10464 2.29166 -2.09151 1.90374 -0.05617 -2.61266 -0.07803 -2.03794 1.68875 -1.99620 -0.03198 -0.08029 1.88392 2.14727 0.19297 0.37355 -1.58075 -2.19619 2.13270 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.019678 0.004831 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.479661e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 286.3090457338 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) -0.0135086855 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.980728 0.000000 0.980828 1.562445 0.000000 4.504261 4.777272 3.972794 0.000000 1.743890 2.126049 2.125220 3.577726 0.000000 3.274555 2.346510 3.876012 6.450103 3.898127 0.000000 2.799569 3.230915 1.827870 3.244163 3.358404 5.348534 0.000000 3.293356 3.883483 2.360477 3.800781 3.937210 6.089224 0.964967 0.000000 3.917008 3.391850 4.306320 4.570166 3.022755 3.231547 5.306878 6.177485 0.000000 4.511331 3.992143 5.035396 5.380670 3.565356 3.481307 6.174165 7.013232 0.965082 0.000000 3.039693 3.508106 2.191587 2.313435 3.046581 5.616668 0.983429 1.548374 4.990123 5.854273 0.000000 3.387186 3.091637 3.774745 3.975006 2.182449 3.558331 4.787408 5.593626 0.981938 1.547809 4.382747 0.000000 2.722915 2.995181 2.992024 3.216853 0.990663 4.468217 3.903674 4.506298 2.773694 3.261321 3.366969 1.806781 0.000000 3.227628 3.615478 3.618186 3.871661 1.564112 5.019616 4.604760 5.079785 3.374578 3.635221 4.059887 2.407105 0.965372 0.000000 3.916913 4.360560 3.392898 0.965214 3.019244 6.265976 2.775145 3.213295 4.658410 5.434675 1.798395 3.925660 2.774859 3.339009 0.000000 3.383530 3.793771 3.087323 1.547507 2.178328 5.605324 3.041301 3.581791 3.872777 4.585042 2.180697 3.057523 1.803391 2.394514 0.982168 0.000000 2.801330 1.829582 3.232844 5.570022 3.362882 0.965091 4.544679 5.347808 2.776756 3.279104 4.775727 3.049764 3.913905 4.601588 5.435862 4.838807 0.000000 3.040626 2.191766 3.492418 5.155792 3.050014 1.547502 4.738891 5.594126 1.801479 2.325102 4.767467 2.187553 3.374404 4.062849 5.096144 4.413964 0.983328 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:.0054,1.3494,1.0857;.79,1.4824,.5126;-.7724,1.4853,.5037;-2.2393,-1.7203,-1.3281;.0007,-.394,1.1261;3.0581,1.7258,-.0376;-2.2565,1.4321,-.5619;-3.0303,1.7928,-.112;2.2629,-1.3485,-.6369;3.0208,-1.7517,-.1958;-2.3883,.4575,-.5619;1.5074,-1.4768,-.023;-.0051,-1.3705,.9597;.0015,-1.7916,1.8284;-2.3919,-1.3377,-.4552;-1.5496,-1.4654,.0335;2.2881,1.4263,-.5363;2.3791,.4485,-.5874; 1.8872359 1.1240073 0.8478516 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= 2.83D-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 -458.877307523584 -458.877307524 1 4.572884351453e+02 -1.657959687620e+03 4.554904486312e+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. 5484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929647. 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= 2.55D+01 1.28D+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= 1.17D+00 1.41D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.02D-02 1.44D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.73D-05 6.51D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 3.56D-08 1.92D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.69D-11 6.73D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.50D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.492 -0.125 66.021 0.433 0.311 59.953 61.000 -0.487 60.638 0.554 0.305 56.347 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1382.900S Fri Sep 30 02:44:08 2022 -19.13034 -19.12471 -19.12450 -19.12249 -19.12231 -19.11283 -1.02716 -1.01704 -1.01214 -1.00698 -1.00400 -0.99155 -0.54420 -0.53683 -0.53010 -0.52825 -0.52489 -0.52230 -0.43229 -0.41373 -0.40881 -0.39589 -0.39254 -0.37447 -0.32980 -0.32524 -0.32420 -0.32289 -0.31926 -0.31612 0.01046 0.04295 0.05565 0.07346 0.07969 0.10261 0.11165 0.12078 0.12204 0.14034 0.15210 0.15477 0.15909 0.16974 0.17507 0.18251 0.19110 0.19471 0.20800 0.21747 0.22739 0.23932 0.24015 0.26007 0.26458 0.27320 0.27802 0.28184 0.28771 0.28792 0.31954 0.36377 0.37273 0.40618 0.44376 0.46333 0.49155 0.50441 0.51714 0.53004 0.53701 0.56996 0.58137 0.60166 0.60797 0.62044 0.62702 0.67064 0.91563 0.94083 0.95980 0.96596 0.97352 0.99032 0.99698 0.99932 1.01985 1.03316 1.04564 1.07001 1.07255 1.07923 1.09722 1.10697 1.12147 1.12800 1.18713 1.22817 1.24362 1.27095 1.27594 1.28206 1.28641 1.31335 1.33174 1.34005 1.36780 1.39024 1.40040 1.41515 1.42772 1.43856 1.44562 1.50990 1.55273 1.59621 1.60501 1.60738 1.62051 1.65258 1.70127 1.74056 1.75867 1.76961 1.79741 1.81948 2.01336 2.02490 2.02834 2.03681 2.04473 2.24511 2.25223 2.30835 2.31758 2.32822 2.40557 2.42101 2.56640 2.57941 2.58836 2.59427 2.59893 2.69484 2.71123 2.71813 2.74392 2.75134 2.76547 2.82332 3.06215 3.07804 3.08760 3.09006 3.09197 3.10090 3.12544 3.13550 3.13706 3.15268 3.18488 3.20435 3.27904 3.29670 3.30744 3.32180 3.32911 3.37028 3.66117 3.69605 3.70993 3.71670 3.72132 3.75048 3.88996 3.89457 3.90154 3.90784 3.93676 3.94480 4.98948 4.99560 5.00105 5.00774 5.03735 5.07866 5.33064 5.36432 5.40205 5.42219 5.43016 5.46954 5.63973 5.64166 5.65291 5.66550 5.68590 5.72729 49.87021 49.87798 49.89156 49.90242 49.90409 49.95040 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 -0.809134 0.406805 0.406768 0.316086 0.423317 0.315678 -0.742681 0.319598 -0.726924 0.315923 0.419312 0.401172 -0.746336 0.333001 -0.727964 0.409592 -0.741752 0.427538 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.004439 -0.003771 -0.009829 0.009983 -0.002286 0.001465 -0.00000 8.34141888e-01 -1.47484942e+00 1.25270105e+00 6.54921316e+01 -1.24631238e-01 6.60212604e+01 4.33054040e-01 3.10860027e-01 5.99531221e+01 -14.5406 -12.0422 -0.7872 -0.0011 -0.0011 0.0010 27.2872 31.7464 56.8662 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 24.1379 31.0452 56.8463 71.1501 88.0611 184.3900 194.1668 200.8491 211.7107 212.8674 222.8120 227.8931 232.6700 238.6335 253.0509 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0.057976 0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.647158e+06 5.811010 13.380346 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1202 -3.7487 3.1840 5.3559 -27.9413 -40.8292 -42.7471 -4.5677 6.9835 -1.3152 9.2312 -3.6567 -5.5746 -4.5677 6.9835 -1.3152 48.1366 -16.6467 7.2574 6.1315 17.2865 18.3839 -10.7445 -24.3576 10.6015 -11.2108 -694.9841 -499.7283 -167.5314 -91.3517 35.0939 -20.4333 -6.2322 18.5971 -20.1331 -181.1518 -198.9589 -115.1042 31.5301 23.5595 19.1247 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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:-1.0866,-1.1749,.6094;-.2341,-1.3812,1.048;-1.3776,-.3181,.988;-.2242,2.9784,-.9056;-.4659,-.5912,-.9122;1.6539,-2.6455,1.6337;-1.8424,1.3963,1.4189;-2.8001,1.5033,1.4681;2.5516,-.6486,-.7431;3.0073,-1.3075,-1.2813;-1.5774,1.8247,.5742;1.6955,-.4901,-1.1972;-.013,-.1395,-1.6687;-.3455,-.5605,-2.4714;-.9743,2.3828,-1.0255;-.5859,1.5399,-1.347;1.4829,-1.6965,1.5957;1.9417,-1.3847,.7838; 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 CONF27 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 30 286.3090457338 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) -0.0135086855 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980728 0.000000 0.980828 1.562445 0.000000 4.504261 4.777272 3.972794 0.000000 1.743890 2.126049 2.125220 3.577726 0.000000 3.274555 2.346510 3.876012 6.450103 3.898127 0.000000 2.799569 3.230915 1.827870 3.244163 3.358404 5.348534 0.000000 3.293356 3.883483 2.360477 3.800781 3.937210 6.089224 0.964967 0.000000 3.917008 3.391850 4.306320 4.570166 3.022755 3.231547 5.306878 6.177485 0.000000 4.511331 3.992143 5.035396 5.380670 3.565356 3.481307 6.174165 7.013232 0.965082 0.000000 3.039693 3.508106 2.191587 2.313435 3.046581 5.616668 0.983429 1.548374 4.990123 5.854273 0.000000 3.387186 3.091637 3.774745 3.975006 2.182449 3.558331 4.787408 5.593626 0.981938 1.547809 4.382747 0.000000 2.722915 2.995181 2.992024 3.216853 0.990663 4.468217 3.903674 4.506298 2.773694 3.261321 3.366969 1.806781 0.000000 3.227628 3.615478 3.618186 3.871661 1.564112 5.019616 4.604760 5.079785 3.374578 3.635221 4.059887 2.407105 0.965372 0.000000 3.916913 4.360560 3.392898 0.965214 3.019244 6.265976 2.775145 3.213295 4.658410 5.434675 1.798395 3.925660 2.774859 3.339009 0.000000 3.383530 3.793771 3.087323 1.547507 2.178328 5.605324 3.041301 3.581791 3.872777 4.585042 2.180697 3.057523 1.803391 2.394514 0.982168 0.000000 2.801330 1.829582 3.232844 5.570022 3.362882 0.965091 4.544679 5.347808 2.776756 3.279104 4.775727 3.049764 3.913905 4.601588 5.435862 4.838807 0.000000 3.040626 2.191766 3.492418 5.155792 3.050014 1.547502 4.738891 5.594126 1.801479 2.325102 4.767467 2.187553 3.374404 4.062849 5.096144 4.413964 0.983328 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:.0054,1.3494,1.0857;.79,1.4824,.5126;-.7724,1.4853,.5037;-2.2393,-1.7203,-1.3281;.0007,-.394,1.1261;3.0581,1.7258,-.0376;-2.2565,1.4321,-.5619;-3.0303,1.7928,-.112;2.2629,-1.3485,-.6369;3.0208,-1.7517,-.1958;-2.3883,.4575,-.5619;1.5074,-1.4768,-.023;-.0051,-1.3705,.9597;.0015,-1.7916,1.8284;-2.3919,-1.3377,-.4552;-1.5496,-1.4654,.0335;2.2881,1.4263,-.5363;2.3791,.4485,-.5874; 1.8872359 1.1240073 0.8478516 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= 2.83D-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 -458.877307523580 -458.877307524 1 4.572884318859e+02 -1.657959686519e+03 4.554904507893e+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. PT48.800S Fri Sep 30 02:44:15 2022 -19.13034 -19.12471 -19.12450 -19.12249 -19.12231 -19.11282 -1.02716 -1.01704 -1.01214 -1.00698 -1.00400 -0.99155 -0.54420 -0.53683 -0.53010 -0.52825 -0.52489 -0.52230 -0.43229 -0.41373 -0.40881 -0.39589 -0.39254 -0.37447 -0.32980 -0.32524 -0.32420 -0.32289 -0.31926 -0.31612 0.01046 0.04295 0.05565 0.07346 0.07969 0.10261 0.11165 0.12078 0.12204 0.14034 0.15210 0.15477 0.15909 0.16974 0.17507 0.18251 0.19110 0.19471 0.20800 0.21747 0.22739 0.23932 0.24015 0.26007 0.26458 0.27320 0.27802 0.28184 0.28771 0.28792 0.31954 0.36377 0.37273 0.40618 0.44376 0.46333 0.49155 0.50441 0.51714 0.53004 0.53701 0.56996 0.58137 0.60166 0.60797 0.62044 0.62702 0.67064 0.91563 0.94083 0.95980 0.96596 0.97352 0.99032 0.99698 0.99932 1.01985 1.03316 1.04564 1.07001 1.07255 1.07923 1.09722 1.10697 1.12147 1.12800 1.18713 1.22817 1.24362 1.27095 1.27594 1.28206 1.28641 1.31335 1.33174 1.34005 1.36780 1.39024 1.40040 1.41515 1.42772 1.43856 1.44562 1.50990 1.55273 1.59621 1.60501 1.60738 1.62051 1.65258 1.70127 1.74056 1.75867 1.76961 1.79741 1.81948 2.01336 2.02490 2.02834 2.03681 2.04473 2.24511 2.25223 2.30835 2.31758 2.32822 2.40557 2.42101 2.56640 2.57941 2.58836 2.59427 2.59893 2.69484 2.71123 2.71813 2.74392 2.75134 2.76547 2.82332 3.06215 3.07804 3.08760 3.09006 3.09197 3.10090 3.12544 3.13550 3.13706 3.15268 3.18488 3.20435 3.27904 3.29671 3.30744 3.32180 3.32911 3.37028 3.66117 3.69605 3.70993 3.71670 3.72132 3.75048 3.88996 3.89457 3.90154 3.90784 3.93676 3.94480 4.98948 4.99560 5.00105 5.00774 5.03735 5.07866 5.33064 5.36432 5.40205 5.42219 5.43016 5.46954 5.63973 5.64166 5.65291 5.66550 5.68590 5.72729 49.87021 49.87798 49.89156 49.90242 49.90409 49.95040 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 -0.809134 0.406805 0.406767 0.316086 0.423317 0.315678 -0.742681 0.319598 -0.726924 0.315923 0.419312 0.401172 -0.746336 0.333002 -0.727963 0.409592 -0.741752 0.427538 0.00000 2.1202 -3.7487 3.1840 5.3559 -27.9413 -40.8292 -42.7471 -4.5677 6.9835 -1.3152 9.2312 -3.6567 -5.5746 -4.5677 6.9835 -1.3152 48.1366 -16.6467 7.2574 6.1315 17.2865 18.3839 -10.7445 -24.3576 10.6015 -11.2108 -694.9841 -499.7284 -167.5314 -91.3518 35.0939 -20.4333 -6.2322 18.5971 -20.1331 -181.1518 -198.9589 -115.1042 31.5301 23.5595 19.1247 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8773075 RMSD=1.868e-09 Dipole=0.4483276,-0.8636938,-1.8690288 Quadrupole=-0.9046752,3.5950825,-2.6904073,-6.1795306,-3.9676656,3.2958364 PG=C01 [X(H12O6)] 0 -1.0866281482 -1.174877398 0.6093568016 0 -0.2340598574 -1.3811790408 1.0479855448 0 -1.3775572976 -0.3181401625 0.9880197682 0 -0.2242035579 2.9783554849 -0.9056499743 0 -0.4658510851 -0.5911945982 -0.9121888501 0 1.6539109015 -2.6455247518 1.6337359258 0 -1.8423723512 1.3963373248 1.4188585961 0 -2.8001264958 1.5033022954 1.4681180055 0 2.5516236892 -0.6485957111 -0.7430854594 0 3.0072574668 -1.3074518201 -1.2813137992 0 -1.5773750325 1.8247336823 0.5742368635 0 1.6955462739 -0.4901080394 -1.1971942034 0 -0.0130220682 -0.1395356577 -1.6687358688 0 -0.3454591665 -0.5605161303 -2.4713587218 0 -0.9742523135 2.3827810024 -1.0254664584 0 -0.5859055014 1.5399095514 -1.3470391051 0 1.4828902445 -1.6964676972 1.5957493343 0 1.9417255235 -1.3847449947 0.7838177933 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:-1.0866,-1.1749,.6094;-.2341,-1.3812,1.048;-1.3776,-.3181,.988;-.2242,2.9784,-.9056;-.4659,-.5912,-.9122;1.6539,-2.6455,1.6337;-1.8424,1.3963,1.4189;-2.8001,1.5033,1.4681;2.5516,-.6486,-.7431;3.0073,-1.3075,-1.2813;-1.5774,1.8247,.5742;1.6955,-.4901,-1.1972;-.013,-.1395,-1.6687;-.3455,-.5605,-2.4714;-.9743,2.3828,-1.0255;-.5859,1.5399,-1.347;1.4829,-1.6965,1.5957;1.9417,-1.3847,.7838; 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 CONF27 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 30 286.3090457338 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) -0.0135086855 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980728 0.000000 0.980828 1.562445 0.000000 4.504261 4.777272 3.972794 0.000000 1.743890 2.126049 2.125220 3.577726 0.000000 3.274555 2.346510 3.876012 6.450103 3.898127 0.000000 2.799569 3.230915 1.827870 3.244163 3.358404 5.348534 0.000000 3.293356 3.883483 2.360477 3.800781 3.937210 6.089224 0.964967 0.000000 3.917008 3.391850 4.306320 4.570166 3.022755 3.231547 5.306878 6.177485 0.000000 4.511331 3.992143 5.035396 5.380670 3.565356 3.481307 6.174165 7.013232 0.965082 0.000000 3.039693 3.508106 2.191587 2.313435 3.046581 5.616668 0.983429 1.548374 4.990123 5.854273 0.000000 3.387186 3.091637 3.774745 3.975006 2.182449 3.558331 4.787408 5.593626 0.981938 1.547809 4.382747 0.000000 2.722915 2.995181 2.992024 3.216853 0.990663 4.468217 3.903674 4.506298 2.773694 3.261321 3.366969 1.806781 0.000000 3.227628 3.615478 3.618186 3.871661 1.564112 5.019616 4.604760 5.079785 3.374578 3.635221 4.059887 2.407105 0.965372 0.000000 3.916913 4.360560 3.392898 0.965214 3.019244 6.265976 2.775145 3.213295 4.658410 5.434675 1.798395 3.925660 2.774859 3.339009 0.000000 3.383530 3.793771 3.087323 1.547507 2.178328 5.605324 3.041301 3.581791 3.872777 4.585042 2.180697 3.057523 1.803391 2.394514 0.982168 0.000000 2.801330 1.829582 3.232844 5.570022 3.362882 0.965091 4.544679 5.347808 2.776756 3.279104 4.775727 3.049764 3.913905 4.601588 5.435862 4.838807 0.000000 3.040626 2.191766 3.492418 5.155792 3.050014 1.547502 4.738891 5.594126 1.801479 2.325102 4.767467 2.187553 3.374404 4.062849 5.096144 4.413964 0.983328 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:.0054,1.3494,1.0857;.79,1.4824,.5126;-.7724,1.4853,.5037;-2.2393,-1.7203,-1.3281;.0007,-.394,1.1261;3.0581,1.7258,-.0376;-2.2565,1.4321,-.5619;-3.0303,1.7928,-.112;2.2629,-1.3485,-.6369;3.0208,-1.7517,-.1958;-2.3883,.4575,-.5619;1.5074,-1.4768,-.023;-.0051,-1.3705,.9597;.0015,-1.7916,1.8284;-2.3919,-1.3377,-.4552;-1.5496,-1.4654,.0335;2.2881,1.4263,-.5363;2.3791,.4485,-.5874; 1.8872359 1.1240073 0.8478516 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= 2.83D-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 -458.877307523580 -458.877307524 1 4.572884318859e+02 -1.657959686519e+03 4.554904507893e+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 7.9573 155.81 0.0248 0.000 30 31 0.68115 -458.584882647 2 Singlet-A 8.0303 154.39 0.0646 0.000 28 31 0.11157 28 32 -0.11136 29 31 0.65643 30 31 -0.10699 3 Singlet-A 8.1130 152.82 0.1028 0.000 26 31 -0.12392 26 32 0.13828 27 31 0.19999 28 31 0.61687 29 31 -0.10500 29 32 -0.10981 4 Singlet-A 8.1387 152.34 0.0886 0.000 26 31 0.10436 27 31 0.62953 27 32 0.18432 28 31 -0.17704 5 Singlet-A 8.1825 151.52 0.1012 0.000 26 31 0.63830 28 31 0.14568 28 32 0.10606 29 32 -0.14553 6 Singlet-A 8.2398 150.47 0.1195 0.000 25 31 0.67626 7 Singlet-A 8.9468 138.58 0.0082 0.000 29 31 0.14021 29 32 0.28334 30 32 0.57281 8 Singlet-A 8.9808 138.05 0.0177 0.000 26 31 0.12820 28 31 0.15484 28 32 -0.15996 28 33 -0.10542 29 32 0.52162 30 32 -0.30058 30 33 -0.10069 9 Singlet-A 9.0741 136.64 0.0107 0.000 26 32 0.19954 26 35 0.10425 28 32 0.53264 28 33 0.11730 29 31 0.14922 29 32 0.14520 29 33 -0.17313 30 32 -0.22698 10 Singlet-A 9.1165 136.00 0.0278 0.000 26 31 0.15067 26 32 0.49245 27 32 -0.13854 28 31 -0.13294 28 32 -0.22403 28 35 0.11613 29 32 -0.10936 29 33 -0.20247 29 35 0.10912 30 33 -0.14049 11 Singlet-A 9.1526 135.46 0.0283 0.000 26 32 0.11898 27 31 -0.21235 27 32 0.61013 27 34 -0.17879 28 32 -0.10477 12 Singlet-A 9.2651 133.82 0.0007 0.000 24 31 0.13082 30 33 0.64878 13 Singlet-A 9.3721 132.29 0.0235 0.000 24 31 -0.19661 25 32 0.28425 26 32 0.24810 28 33 0.16561 29 33 0.48004 14 Singlet-A 9.3929 132.00 0.0236 0.000 24 31 -0.19864 25 32 0.52840 26 32 -0.21031 27 33 -0.12172 29 33 -0.29472 15 Singlet-A 9.4425 131.30 0.0036 0.000 24 31 -0.14608 25 32 -0.21930 25 33 0.12331 27 32 -0.10437 28 32 -0.20047 28 33 0.53202 29 33 -0.12516 16 Singlet-A 9.4680 130.95 0.0021 0.000 24 31 0.19510 25 32 0.16352 25 33 0.19968 25 34 -0.10246 26 32 -0.11758 26 33 -0.17574 27 32 0.11602 27 33 0.50602 27 35 0.13070 17 Singlet-A 9.5022 130.48 0.0250 0.000 24 31 0.10788 25 33 -0.15613 26 33 0.53799 27 33 0.16753 28 33 0.18072 29 32 0.13624 29 35 -0.13620 18 Singlet-A 9.5631 129.65 0.0373 0.000 23 31 0.11214 24 31 0.16416 25 33 0.49572 25 34 -0.18830 26 33 0.23598 26 35 -0.10638 27 33 -0.18812 28 35 0.11737 19 Singlet-A 9.5943 129.23 0.0017 0.000 24 31 0.51394 25 32 0.14741 25 33 -0.13098 26 33 -0.16041 27 33 -0.25054 28 33 0.21451 30 34 0.10190 20 Singlet-A 9.7253 127.49 0.0466 0.000 30 34 0.65592 PT1310.200S Fri Sep 30 02:47:05 2022 -19.13034 -19.12471 -19.12450 -19.12249 -19.12231 -19.11282 -1.02716 -1.01704 -1.01214 -1.00698 -1.00400 -0.99155 -0.54420 -0.53683 -0.53010 -0.52825 -0.52489 -0.52230 -0.43229 -0.41373 -0.40881 -0.39589 -0.39254 -0.37447 -0.32980 -0.32524 -0.32420 -0.32289 -0.31926 -0.31612 0.01046 0.04295 0.05565 0.07346 0.07969 0.10261 0.11165 0.12078 0.12204 0.14034 0.15210 0.15477 0.15909 0.16974 0.17507 0.18251 0.19110 0.19471 0.20800 0.21747 0.22739 0.23932 0.24015 0.26007 0.26458 0.27320 0.27802 0.28184 0.28771 0.28792 0.31954 0.36377 0.37273 0.40618 0.44376 0.46333 0.49155 0.50441 0.51714 0.53004 0.53701 0.56996 0.58137 0.60166 0.60797 0.62044 0.62702 0.67064 0.91563 0.94083 0.95980 0.96596 0.97352 0.99032 0.99698 0.99932 1.01985 1.03316 1.04564 1.07001 1.07255 1.07923 1.09722 1.10697 1.12147 1.12800 1.18713 1.22817 1.24362 1.27095 1.27594 1.28206 1.28641 1.31335 1.33174 1.34005 1.36780 1.39024 1.40040 1.41515 1.42772 1.43856 1.44562 1.50990 1.55273 1.59621 1.60501 1.60738 1.62051 1.65258 1.70127 1.74056 1.75867 1.76961 1.79741 1.81948 2.01336 2.02490 2.02834 2.03681 2.04473 2.24511 2.25223 2.30835 2.31758 2.32822 2.40557 2.42101 2.56640 2.57941 2.58836 2.59427 2.59893 2.69484 2.71123 2.71813 2.74392 2.75134 2.76547 2.82332 3.06215 3.07804 3.08760 3.09006 3.09197 3.10090 3.12544 3.13550 3.13706 3.15268 3.18488 3.20435 3.27904 3.29671 3.30744 3.32180 3.32911 3.37028 3.66117 3.69605 3.70993 3.71670 3.72132 3.75048 3.88996 3.89457 3.90154 3.90784 3.93676 3.94480 4.98948 4.99560 5.00105 5.00774 5.03735 5.07866 5.33064 5.36432 5.40205 5.42219 5.43016 5.46954 5.63973 5.64166 5.65291 5.66550 5.68590 5.72729 49.87021 49.87798 49.89156 49.90242 49.90409 49.95040 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 -0.809134 0.406805 0.406767 0.316086 0.423317 0.315678 -0.742681 0.319598 -0.726924 0.315923 0.419312 0.401172 -0.746336 0.333002 -0.727963 0.409592 -0.741752 0.427538 0.00000 2.1202 -3.7487 3.1840 5.3559 -27.9413 -40.8292 -42.7471 -4.5677 6.9835 -1.3152 9.2312 -3.6567 -5.5746 -4.5677 6.9835 -1.3152 48.1366 -16.6467 7.2574 6.1315 17.2865 18.3839 -10.7445 -24.3576 10.6015 -11.2108 -694.9841 -499.7284 -167.5314 -91.3518 35.0939 -20.4333 -6.2322 18.5971 -20.1331 -181.1518 -198.9589 -115.1042 31.5301 23.5595 19.1247 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8773075 RMSD=1.868e-09 PG=C01 [X(H12O6)] 0 -1.0866281482 -1.174877398 0.6093568016 0 -0.2340598574 -1.3811790408 1.0479855448 0 -1.3775572976 -0.3181401625 0.9880197682 0 -0.2242035579 2.9783554849 -0.9056499743 0 -0.4658510851 -0.5911945982 -0.9121888501 0 1.6539109015 -2.6455247518 1.6337359258 0 -1.8423723512 1.3963373248 1.4188585961 0 -2.8001264958 1.5033022954 1.4681180055 0 2.5516236892 -0.6485957111 -0.7430854594 0 3.0072574668 -1.3074518201 -1.2813137992 0 -1.5773750325 1.8247336823 0.5742368635 0 1.6955462739 -0.4901080394 -1.1971942034 0 -0.0130220682 -0.1395356577 -1.6687358688 0 -0.3454591665 -0.5605161303 -2.4713587218 0 -0.9742523135 2.3827810024 -1.0254664584 0 -0.5859055014 1.5399095514 -1.3470391051 0 1.4828902445 -1.6964676972 1.5957493343 0 1.9417255235 -1.3847449947 0.7838177933 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:-1.0866,-1.1749,.6094;-.2341,-1.3812,1.048;-1.3776,-.3181,.988;-.2242,2.9784,-.9056;-.4659,-.5912,-.9122;1.6539,-2.6455,1.6337;-1.8424,1.3963,1.4189;-2.8001,1.5033,1.4681;2.5516,-.6486,-.7431;3.0073,-1.3075,-1.2813;-1.5774,1.8247,.5742;1.6955,-.4901,-1.1972;-.013,-.1395,-1.6687;-.3455,-.5605,-2.4714;-.9743,2.3828,-1.0255;-.5859,1.5399,-1.347;1.4829,-1.6965,1.5957;1.9417,-1.3847,.7838; 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 CONF27 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 30 286.3090457338 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) -0.0135086855 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980728 0.000000 0.980828 1.562445 0.000000 4.504261 4.777272 3.972794 0.000000 1.743890 2.126049 2.125220 3.577726 0.000000 3.274555 2.346510 3.876012 6.450103 3.898127 0.000000 2.799569 3.230915 1.827870 3.244163 3.358404 5.348534 0.000000 3.293356 3.883483 2.360477 3.800781 3.937210 6.089224 0.964967 0.000000 3.917008 3.391850 4.306320 4.570166 3.022755 3.231547 5.306878 6.177485 0.000000 4.511331 3.992143 5.035396 5.380670 3.565356 3.481307 6.174165 7.013232 0.965082 0.000000 3.039693 3.508106 2.191587 2.313435 3.046581 5.616668 0.983429 1.548374 4.990123 5.854273 0.000000 3.387186 3.091637 3.774745 3.975006 2.182449 3.558331 4.787408 5.593626 0.981938 1.547809 4.382747 0.000000 2.722915 2.995181 2.992024 3.216853 0.990663 4.468217 3.903674 4.506298 2.773694 3.261321 3.366969 1.806781 0.000000 3.227628 3.615478 3.618186 3.871661 1.564112 5.019616 4.604760 5.079785 3.374578 3.635221 4.059887 2.407105 0.965372 0.000000 3.916913 4.360560 3.392898 0.965214 3.019244 6.265976 2.775145 3.213295 4.658410 5.434675 1.798395 3.925660 2.774859 3.339009 0.000000 3.383530 3.793771 3.087323 1.547507 2.178328 5.605324 3.041301 3.581791 3.872777 4.585042 2.180697 3.057523 1.803391 2.394514 0.982168 0.000000 2.801330 1.829582 3.232844 5.570022 3.362882 0.965091 4.544679 5.347808 2.776756 3.279104 4.775727 3.049764 3.913905 4.601588 5.435862 4.838807 0.000000 3.040626 2.191766 3.492418 5.155792 3.050014 1.547502 4.738891 5.594126 1.801479 2.325102 4.767467 2.187553 3.374404 4.062849 5.096144 4.413964 0.983328 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:.0054,1.3494,1.0857;.79,1.4824,.5126;-.7724,1.4853,.5037;-2.2393,-1.7203,-1.3281;.0007,-.394,1.1261;3.0581,1.7258,-.0376;-2.2565,1.4321,-.5619;-3.0303,1.7928,-.112;2.2629,-1.3485,-.6369;3.0208,-1.7517,-.1958;-2.3883,.4575,-.5619;1.5074,-1.4768,-.023;-.0051,-1.3705,.9597;.0015,-1.7916,1.8284;-2.3919,-1.3377,-.4552;-1.5496,-1.4654,.0335;2.2881,1.4263,-.5363;2.3791,.4485,-.5874; 1.8872359 1.1240073 0.8478516 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= 2.06D-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 -458.881950651051 -458.893969223494 -0.012018572443 -458.894027520881 -0.000058297387 -458.894039137213 -0.000011616332 -458.894045560261 -0.000006423048 -458.894045604121 -0.000000043860 -458.894045609593 -0.000000005472 -458.894045609916 -0.000000000323 -458.894045610 8 4.572481191708e+02 -1.658059564879e+03 4.556139037782e+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. PT426.300S Fri Sep 30 02:48:00 2022 -19.12995 -19.12453 -19.12435 -19.12227 -19.12207 -19.11262 -1.02613 -1.01596 -1.01106 -1.00587 -1.00286 -0.99037 -0.54306 -0.53569 -0.52888 -0.52707 -0.52374 -0.52109 -0.43240 -0.41395 -0.40898 -0.39611 -0.39285 -0.37484 -0.32988 -0.32550 -0.32450 -0.32316 -0.31951 -0.31633 0.00937 0.04146 0.05407 0.07157 0.07770 0.10100 0.11024 0.11995 0.12129 0.13887 0.15086 0.15372 0.15760 0.16811 0.17341 0.18079 0.18941 0.19311 0.20561 0.21443 0.22436 0.23691 0.23893 0.25514 0.26153 0.26938 0.27597 0.27806 0.28440 0.28613 0.31244 0.35199 0.35933 0.39008 0.42737 0.44852 0.45423 0.47519 0.49148 0.49897 0.50516 0.51138 0.51662 0.53999 0.54659 0.56248 0.56754 0.57415 0.58866 0.62541 0.65085 0.66596 0.68730 0.69346 0.72063 0.72993 0.73269 0.75250 0.75603 0.76344 0.78821 0.79491 0.81788 0.82284 0.83472 0.83973 0.84962 0.86876 0.88820 0.90116 0.90529 0.92047 0.92828 0.93932 0.94887 0.96342 0.98279 0.98734 0.99942 1.01725 1.02236 1.03905 1.04392 1.05625 1.06786 1.07822 1.09029 1.09431 1.10575 1.10997 1.11518 1.12074 1.13933 1.15663 1.19346 1.20670 1.21329 1.21546 1.22760 1.24938 1.26679 1.29231 1.31081 1.32474 1.33496 1.34865 1.40492 1.40962 1.43482 1.45073 1.48742 1.49258 1.51344 1.52960 1.55955 1.56937 1.57533 1.59221 1.60514 1.60947 1.62106 1.64698 1.66181 1.68612 1.76302 1.77661 1.80525 1.88528 1.90104 1.93452 1.99395 2.15613 2.16742 2.17832 2.20295 2.21872 2.33429 2.35244 2.68083 2.70474 2.73247 2.73932 2.75133 2.76987 2.77634 2.79095 2.79828 2.84644 2.86798 2.93463 3.03277 3.09869 3.11550 3.13742 3.14632 3.17378 3.19762 3.23293 3.24486 3.24886 3.27101 3.28685 3.30536 3.32301 3.32447 3.38891 3.41360 3.42602 3.43457 3.44442 3.46429 3.46608 3.49924 3.50708 3.51647 3.53149 3.54436 3.56769 3.57498 3.63439 3.74144 3.76994 3.78984 3.82275 3.83919 3.87304 4.00699 4.01223 4.03412 4.04865 4.07527 4.12678 4.14604 4.18438 4.18998 4.20772 4.22202 4.24671 4.28903 4.31274 4.32429 4.34572 4.35598 4.39317 4.62646 4.63689 4.64607 4.64879 4.66067 4.73788 4.82373 4.84928 4.85528 4.87866 4.88292 4.90979 5.02045 5.02573 5.03232 5.04005 5.05436 5.12582 5.14128 5.14850 5.14917 5.17607 5.19171 5.25303 5.26293 5.26778 5.29218 5.29445 5.30675 5.32315 5.33705 5.34755 5.35903 5.36274 5.38395 5.39144 5.39941 5.40467 5.42467 5.45058 5.45796 5.57765 5.58288 5.58382 5.58852 5.59982 5.61085 5.61416 5.64359 5.67693 5.70401 5.72399 5.72970 5.74233 5.77292 5.78494 5.81574 5.87163 5.91242 5.92493 6.91481 6.93140 6.95405 6.97376 6.98180 6.98866 7.00234 7.02340 7.03025 7.07062 7.07300 7.14674 14.35654 14.35993 14.36637 14.36965 14.37916 14.38277 14.38874 14.39138 14.39369 14.40299 14.41044 14.44307 14.44398 14.45372 14.45762 14.46315 14.49317 14.50135 14.66953 14.67301 14.67489 14.67862 14.69233 14.71865 15.04564 15.06049 15.06429 15.06672 15.07145 15.07641 49.99722 50.00229 50.00582 50.01370 50.04371 50.05284 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 -0.910811 0.457594 0.457924 0.289484 0.513321 0.287902 -0.784598 0.294492 -0.770970 0.289920 0.489067 0.472620 -0.794883 0.290466 -0.778392 0.484105 -0.775314 0.488072 -0.00000 2.0056 -3.6065 3.0339 5.1218 -28.0424 -40.3352 -42.1506 -4.3846 6.6346 -1.3114 8.8003 -3.4925 -5.3079 -4.3846 6.6346 -1.3114 45.8633 -15.4943 7.1329 5.9340 16.5802 17.6980 -10.2826 -23.5869 10.1940 -10.7654 -695.5892 -498.0424 -164.8333 -88.1909 33.4669 -19.7950 -7.0616 17.7460 -19.1821 -179.4758 -197.5107 -112.8860 31.3669 22.7366 18.5652 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8940456 RMSD=8.517e-09 Dipole=0.4280109,-0.8143281,-1.7928327 Quadrupole=-0.8532007,3.3838696,-2.5306689,-5.9070604,-3.7736957,3.1693902 PG=C01 [X(H12O6)] 0 -1.0866281482 -1.174877398 0.6093568016 0 -0.2340598574 -1.3811790408 1.0479855448 0 -1.3775572976 -0.3181401625 0.9880197682 0 -0.2242035579 2.9783554849 -0.9056499743 0 -0.4658510851 -0.5911945982 -0.9121888501 0 1.6539109015 -2.6455247518 1.6337359258 0 -1.8423723512 1.3963373248 1.4188585961 0 -2.8001264958 1.5033022954 1.4681180055 0 2.5516236892 -0.6485957111 -0.7430854594 0 3.0072574668 -1.3074518201 -1.2813137992 0 -1.5773750325 1.8247336823 0.5742368635 0 1.6955462739 -0.4901080394 -1.1971942034 0 -0.0130220682 -0.1395356577 -1.6687358688 0 -0.3454591665 -0.5605161303 -2.4713587218 0 -0.9742523135 2.3827810024 -1.0254664584 0 -0.5859055014 1.5399095514 -1.3470391051 0 1.4828902445 -1.6964676972 1.5957493343 0 1.9417255235 -1.3847449947 0.7838177933