Gaussian 16 GINC-CIBELES20 LAMSABHI Optimization 6Agua-solo CONF17 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:-1.9252,-1.8716,.0202;-1.1828,-1.5602,.59;-2.6525,-2.0205,.6312;1.2624,1.6016,-.4325;.916,-1.0221,1.0988;-1.1183,1.3137,-.3289;-2.3596,.5209,-1.1876;-2.0456,.414,-2.09;2.4735,-1.113,.1905;2.4249,-.2026,-.1755;-2.269,-.374,-.7854;3.1394,-1.0562,.8827;.0633,-.8134,1.5338;-.112,.1016,1.2484;2.1737,1.4461,-.7531;2.0839,1.3687,-1.7074;-.3832,1.6571,.2356;-.7287,2.4377,.6786; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212906/Gau-4916.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212906/" 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 CONF17 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 4 4 5 5 6 6 7 7 9 9 10 13 14 15 17 2 3 11 13 15 17 9 13 7 17 8 11 10 12 15 14 17 16 18 0.9863 0.9614 1.7349 1.7325 0.9785 1.7769 1.8053 0.9797 1.7049 0.9884 0.9614 0.9853 0.9824 0.9622 1.765 0.9743 1.8759 0.9617 0.9617 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 A22 2 2 3 6 6 8 5 5 10 2 2 5 13 4 4 10 4 4 4 6 6 14 1 1 1 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 17 17 17 3 11 11 8 11 11 10 12 12 5 14 14 17 10 16 16 6 14 18 14 18 18 104.546 98.3327 106.1975 106.6602 98.6123 104.6006 95.6292 103.425 104.3309 106.9946 96.6474 103.1001 164.3332 100.0069 104.5403 105.2373 117.589 92.4762 122.0884 97.3358 106.1391 118.4444 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 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 15 9 7 9 1 1 15 9 7 9 1 2 4 5 6 10 11 2 4 5 6 10 11 13 17 13 17 15 7 13 17 13 17 15 7 6 5 4 2 1 4 6 5 4 2 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.0228 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 172.2073 170.0923 172.1992 174.9069 172.9147 178.4339 180.8079 180.8178 180.5571 176.8397 182.0444 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 3 3 3 3 11 11 8 8 8 11 11 11 10 10 12 12 5 5 12 12 10 10 10 16 16 16 2 5 13 13 13 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 15 15 15 15 15 15 13 13 14 14 14 7 7 7 7 13 13 13 13 17 17 17 17 17 17 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 17 17 17 6 8 6 8 5 14 5 14 4 14 18 4 14 18 2 14 2 14 4 16 4 16 6 14 18 6 14 18 17 17 4 6 18 0.0366 108.5467 107.2304 -144.2596 154.2377 -100.5925 -97.8342 7.3355 -17.7984 -111.8733 126.9343 89.5423 -4.5326 -125.725 99.0489 -0.2406 -155.5801 105.1304 -7.8597 -115.5326 -112.334 139.993 -85.3618 12.7863 137.7589 22.0597 120.2078 -114.8196 -55.4584 53.7643 -61.7983 56.4277 169.2878 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 312 210 289.5592262689 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= 3.11D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 24 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00057 0.00117 0.00350 0.00454 0.00527 0.00799 0.01108 0.01203 0.01427 0.01776 0.01938 0.02235 0.03576 0.03878 0.04202 0.04453 0.04613 0.04653 0.05364 0.05611 0.05950 0.06169 0.06581 0.06895 0.07042 0.07254 0.07688 0.07971 0.08356 0.08655 0.08995 0.10639 0.11128 0.13277 0.14305 0.45897 0.47328 0.48870 0.49134 0.49971 0.50718 0.51545 0.55041 0.55098 0.55198 0.55290 0.55477 -3.71193645e-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 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 1.86528 1.82372 3.36374 3.34261 1.85630 3.37704 3.46654 1.85286 3.31521 1.86515 1.82373 1.86162 1.86005 1.82350 3.36764 1.84762 3.51719 1.82369 1.82333 1.83821 1.73046 1.94856 1.93822 1.73360 1.83993 1.63474 1.93507 1.83586 1.86202 1.70526 1.81182 2.90722 1.80916 1.83900 1.94594 2.01236 1.55673 2.09755 1.73379 1.85873 2.17377 3.00347 3.01528 2.96997 2.96513 3.01583 3.01574 3.16637 3.09106 3.11272 3.12514 3.07527 3.24156 0.14893 2.13404 2.05636 -2.24172 2.41696 -2.01548 -1.86793 -0.01718 -0.53779 -2.11661 1.91160 1.36857 -0.21024 -2.46522 1.66174 -0.08908 -2.76095 1.77141 -0.08596 -2.03584 -2.03163 2.30166 -1.61719 0.10593 2.35560 0.41902 2.14214 -1.89138 -0.73175 1.17706 -1.14546 0.87074 2.92250 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00037 -0.00005 -0.00001 -0.00005 -0.00024 0.00004 0.00031 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00018 0.00000 -0.00005 0.00000 0.00000 -0.00003 0.00015 -0.00003 0.00002 0.00010 -0.00003 -0.00045 0.00008 -0.00008 -0.00002 0.00004 -0.00009 0.00009 0.00008 0.00000 0.00005 0.00004 -0.00008 -0.00008 0.00006 0.00002 0.00006 0.00003 -0.00028 0.00004 -0.00007 0.00055 -0.00020 -0.00016 0.00013 0.00012 -0.00025 0.00011 -0.00001 -0.00018 -0.00017 -0.00016 -0.00015 -0.00019 -0.00026 -0.00018 -0.00026 0.00006 0.00014 -0.00002 0.00005 0.00013 -0.00003 -0.00045 -0.00048 -0.00073 -0.00075 0.00043 0.00027 0.00042 0.00027 -0.00019 -0.00021 -0.00026 -0.00018 -0.00020 -0.00025 0.00134 0.00131 -0.00112 -0.00109 -0.00098 0.00000 -0.00000 0.00001 -0.00013 -0.00001 0.00017 0.00028 -0.00002 -0.00012 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00012 -0.00000 0.00021 0.00000 -0.00001 0.00002 -0.00007 -0.00010 -0.00009 -0.00015 -0.00000 0.00009 -0.00015 -0.00001 0.00006 -0.00005 -0.00001 -0.00001 -0.00004 -0.00002 -0.00012 0.00003 -0.00008 0.00005 0.00003 0.00007 -0.00014 0.00008 0.00013 -0.00010 -0.00001 -0.00021 0.00024 -0.00036 -0.00034 0.00005 0.00014 0.00022 -0.00005 -0.00025 -0.00035 -0.00027 -0.00038 0.00026 0.00028 0.00008 0.00010 0.00004 0.00011 0.00026 -0.00005 0.00003 0.00018 0.00019 0.00025 0.00019 0.00025 -0.00031 -0.00018 -0.00019 -0.00006 -0.00002 0.00000 -0.00024 -0.00008 -0.00006 -0.00030 0.00014 0.00019 -0.00017 -0.00015 -0.00010 0.00001 0.00000 -0.00036 -0.00017 -0.00001 0.00012 0.00004 0.00002 0.00019 -0.00004 -0.00000 0.00001 0.00001 0.00001 0.00006 0.00000 0.00016 0.00000 -0.00001 -0.00001 0.00007 -0.00013 -0.00007 -0.00005 -0.00003 -0.00037 -0.00007 -0.00009 0.00003 -0.00001 -0.00009 0.00008 0.00005 -0.00002 -0.00007 0.00007 -0.00016 -0.00003 0.00009 0.00010 -0.00008 0.00011 -0.00015 -0.00006 -0.00008 0.00034 0.00005 -0.00052 -0.00022 0.00016 -0.00011 0.00033 -0.00006 -0.00042 -0.00052 -0.00043 -0.00053 0.00008 0.00002 -0.00010 -0.00016 0.00010 0.00025 0.00025 -0.00000 0.00016 0.00015 -0.00026 -0.00023 -0.00054 -0.00051 0.00012 0.00009 0.00024 0.00021 -0.00021 -0.00021 -0.00050 -0.00026 -0.00026 -0.00054 0.00149 0.00150 -0.00129 -0.00125 -0.00108 1.86530 1.82373 3.36338 3.34243 1.85629 3.37716 3.46658 1.85288 3.31540 1.86511 1.82373 1.86164 1.86006 1.82351 3.36770 1.84762 3.51735 1.82369 1.82332 1.83820 1.73054 1.94843 1.93814 1.73355 1.83990 1.63437 1.93501 1.83577 1.86205 1.70525 1.81173 2.90730 1.80920 1.83898 1.94587 2.01243 1.55657 2.09753 1.73388 1.85883 2.17369 3.00358 3.01513 2.96992 2.96505 3.01617 3.01579 3.16585 3.09084 3.11289 3.12503 3.07560 3.24150 0.14851 2.13351 2.05593 -2.24225 2.41704 -2.01546 -1.86803 -0.01734 -0.53769 -2.11635 1.91184 1.36857 -0.21009 -2.46508 1.66148 -0.08931 -2.76149 1.77091 -0.08583 -2.03575 -2.03140 2.30187 -1.61740 0.10572 2.35511 0.41876 2.14187 -1.89192 -0.73027 1.17856 -1.14676 0.86949 2.92142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.000770 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.851430e-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 4 4 5 5 6 6 7 7 9 9 10 13 14 15 17 2 3 11 13 15 17 9 13 7 17 8 11 10 12 15 14 17 16 18 0.9871 0.9651 1.78 1.7688 0.9823 1.7871 1.8344 0.9805 1.7543 0.987 0.9651 0.9851 0.9843 0.965 1.7821 0.9777 1.8612 0.9651 0.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A22 2 2 3 6 6 8 5 5 10 2 2 5 13 4 4 10 4 4 4 6 6 14 1 1 1 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 17 17 17 3 11 11 8 11 11 10 12 12 5 14 14 17 10 16 16 6 14 18 14 18 18 105.3218 99.1483 111.6444 111.0516 99.328 105.4202 93.6638 110.8716 105.1871 106.6859 97.7042 103.8097 166.5715 103.657 105.3671 111.494 115.2999 89.1939 120.1809 99.3387 106.4976 124.5476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 15 9 7 9 1 1 15 9 7 9 2 4 5 6 10 11 2 4 5 6 10 13 17 13 17 15 7 13 17 13 17 15 6 5 4 2 1 4 6 5 4 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.7631 170.167 169.8895 172.7945 172.7893 181.4194 177.1045 178.346 179.0573 176.2002 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 2 2 3 3 3 3 11 11 8 8 8 11 11 11 10 10 12 12 5 5 12 12 10 10 10 16 16 16 2 5 13 13 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 15 15 15 15 15 15 13 13 14 14 7 7 7 7 13 13 13 13 17 17 17 17 17 17 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 17 17 6 8 6 8 5 14 5 14 4 14 18 4 14 18 2 14 2 14 4 16 4 16 6 14 18 6 14 18 17 17 4 6 8.5333 122.2712 117.8208 -128.4413 138.4816 -115.4785 -107.0245 -0.9846 -30.813 -121.2726 109.5265 78.4136 -12.046 -141.247 95.2105 -5.1041 -158.1908 101.4946 -4.925 -116.6453 -116.404 131.8757 -92.658 6.0694 134.966 24.008 122.7354 -108.3681 -41.9264 67.4406 -65.6303 49.8897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0139077893 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:-1.9252,-1.8715,.0202;-1.1828,-1.5602,.59;-2.6525,-2.0205,.6312;1.2624,1.6016,-.4325;.916,-1.0221,1.0988;-1.1183,1.3137,-.3289;-2.3596,.5209,-1.1876;-2.0456,.414,-2.09;2.4735,-1.113,.1905;2.4249,-.2027,-.1755;-2.269,-.374,-.7854;3.1394,-1.0562,.8827;.0633,-.8134,1.5338;-.1121,.1016,1.2484;2.1737,1.4461,-.7531;2.0839,1.3687,-1.7074;-.3832,1.6571,.2356;-.7287,2.4377,.6786; 0.000000 0.986298 0.000000 0.961446 1.540614 0.000000 4.735909 4.125730 5.438512 0.000000 3.155562 2.225638 3.734905 3.057568 0.000000 3.304338 3.017895 3.793713 2.400251 3.410634 0.000000 2.715015 2.979218 3.138879 3.854490 4.282308 1.704926 0.000000 3.113028 3.438621 3.701315 3.886010 4.582794 2.184264 0.961431 0.000000 4.466906 3.705152 5.224305 3.037137 1.805279 4.365709 5.284682 5.287243 0.000000 4.663380 3.929937 5.452979 2.161688 2.138230 3.857044 4.943621 4.902161 0.982383 0.000000 1.734900 2.116275 2.205638 4.061801 3.756920 2.093004 0.985288 1.540366 4.897940 4.736443 0.000000 5.201855 4.361335 5.876993 3.509526 2.234136 5.021149 6.083789 6.154901 0.962170 1.535829 5.700760 0.000000 2.713874 1.732459 3.106037 3.337096 0.979723 3.064336 3.880336 4.368757 2.775453 2.978527 3.318352 3.153591 0.000000 2.947761 2.083635 3.367181 2.639049 1.530324 2.229252 3.340888 3.870570 3.046204 2.925071 3.002476 3.470737 0.974331 0.000000 5.329738 4.701915 6.101281 0.978489 3.332188 3.321814 4.647101 4.544811 2.744003 1.765008 4.801162 3.141660 3.845635 3.322413 0.000000 5.436644 4.952578 6.276078 1.534509 3.867142 3.486746 4.553445 4.255709 3.148460 2.220862 4.778579 3.701723 4.398836 3.894198 0.961663 0.000000 3.856928 3.334112 4.339483 1.776919 3.100231 0.988413 2.687514 3.117323 3.979531 3.393132 2.953648 4.493295 2.826334 1.875927 2.749514 3.153634 0.000000 4.520464 4.024572 4.855781 2.428521 3.853785 1.558898 3.133137 3.673536 4.806201 4.200686 3.524358 5.216394 3.453700 2.482414 3.384750 3.840109 0.961653 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:2.223,1.4206,-.479;1.4027,1.4809,.0654;2.9255,1.7107,.1098;-1.4987,-1.4521,.0913;-.7861,1.4973,.4682;.8839,-1.4753,.3809;2.298,-1.2924,-.5537;2.0653,-1.5312,-1.4555;-2.2424,1.4114,-.5952;-2.3343,.4342,-.5541;2.3436,-.3082,-.5613;-2.9497,1.741,-.0323;-.0133,1.3755,1.058;.0135,.4106,1.1905;-2.3458,-1.3222,-.381;-2.1841,-1.6644,-1.2651;.0655,-1.4471,.9344;.2376,-2.0097,1.695; 1.9102837 1.1677800 0.8678732 -19.12659 -19.12428 -19.12369 -19.12171 -19.12140 -19.11310 -1.02871 -1.01995 -1.01441 -1.00680 -1.00475 -0.99260 -0.54059 -0.53525 -0.53128 -0.52904 -0.52813 -0.51993 -0.43831 -0.41921 -0.40754 -0.40058 -0.39143 -0.37391 -0.32841 -0.32493 -0.32309 -0.32247 -0.32105 -0.31516 0.01051 0.04567 0.05601 0.07259 0.08295 0.10474 0.11211 0.12068 0.12363 0.14199 0.15121 0.15778 0.16446 0.16928 0.17499 0.18196 0.19339 0.19506 0.21062 0.22817 0.23145 0.24106 0.24445 0.25352 0.26322 0.27506 0.27640 0.28971 0.29188 0.30070 0.33396 0.36959 0.39148 0.41701 0.43718 0.45434 0.48975 0.50994 0.51144 0.53154 0.53821 0.55852 0.58564 0.59559 0.61999 0.62482 0.64580 0.67318 0.91264 0.93769 0.94711 0.95584 0.97906 0.99063 0.99309 0.99866 1.00452 1.03794 1.05021 1.06255 1.07880 1.09146 1.10315 1.10789 1.11638 1.12724 1.18198 1.21748 1.24529 1.26992 1.28058 1.28643 1.29184 1.31582 1.32997 1.35340 1.38164 1.39242 1.40504 1.43715 1.44525 1.47033 1.48305 1.54135 1.56132 1.57266 1.60027 1.62347 1.64094 1.66851 1.70479 1.73776 1.76442 1.77420 1.80535 1.82072 2.01406 2.02302 2.03161 2.04343 2.06139 2.24261 2.28705 2.30781 2.31758 2.36071 2.37474 2.43784 2.55446 2.61130 2.62770 2.63768 2.64160 2.70784 2.72204 2.74864 2.75622 2.77336 2.79283 2.81740 3.07798 3.08024 3.08351 3.08981 3.09923 3.11548 3.12274 3.13954 3.14760 3.15769 3.17926 3.21579 3.28901 3.29986 3.31443 3.33204 3.34991 3.38404 3.65840 3.68122 3.70113 3.73101 3.74829 3.75433 3.88848 3.89784 3.90994 3.92712 3.94080 3.95322 4.99027 4.99918 5.01385 5.01795 5.02584 5.04139 5.37136 5.38810 5.41590 5.42117 5.42643 5.49033 5.65522 5.66189 5.66875 5.67331 5.68756 5.74143 49.87535 49.88552 49.89561 49.91404 49.92120 49.96457 1-A. 0.3822 -3.5712 0.3504 3.6086 -41.9085 -41.8228 -37.7865 -0.4097 1.5769 4.3622 -1.4026 -1.3168 2.7194 -0.4097 1.5769 4.3622 0.0720 -17.2514 -3.9126 -1.3432 35.5145 11.0581 3.2552 -31.2801 4.8540 -3.2391 -873.6112 -502.5296 -152.1303 2.1063 12.7016 -6.8890 5.1083 -0.8166 -2.3730 -230.9076 -169.1351 -98.6702 54.6831 7.9995 0.3422 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:-1.8061,-1.8835,-.1029;-1.138,-1.5521,.5437;-2.5135,-2.2627,.4331;1.1972,1.5,-.5039;.9354,-.9746,1.2172;-1.1718,1.4116,-.2686;-2.4667,.5916,-1.1221;-2.3093,.5924,-2.0742;2.5422,-1.1565,.351;2.4703,-.2839,-.0987;-2.2915,-.3323,-.8284;3.278,-1.0629,.9682;.0517,-.7458,1.575;-.0987,.1673,1.2593;2.1031,1.3006,-.827;2.0245,1.2389,-1.7869;-.4004,1.7134,.2681;-.6464,2.5664,.646; 0.000000 0.987064 0.000000 0.965072 1.552122 0.000000 4.541870 3.983170 5.366951 0.000000 3.175641 2.255231 3.764131 3.025619 0.000000 3.359757 3.073250 3.974021 2.382285 3.513160 0.000000 2.757079 3.022573 3.250772 3.825098 4.415867 1.754334 0.000000 3.204666 3.581168 3.805244 3.947795 4.880332 2.285912 0.965079 0.000000 4.431935 3.706356 5.175882 3.097883 1.834413 4.557752 5.505900 5.698918 0.000000 4.565777 3.878226 5.388515 2.228763 2.136509 4.021059 5.117419 5.245513 0.984295 0.000000 1.780013 2.168278 2.316688 3.953913 3.874322 2.146722 0.985130 1.551595 5.043316 4.817646 0.000000 5.260106 4.463218 5.938584 3.614625 2.357438 5.239670 6.333140 6.573808 0.964956 1.548425 5.897572 0.000000 2.749670 1.768831 3.191301 3.267627 0.980494 3.090322 3.924889 4.547698 2.805247 2.977325 3.381952 3.298192 0.000000 2.996068 2.132695 3.523946 2.562049 1.541091 2.243763 3.385038 4.022428 3.090524 2.940644 3.068635 3.605551 0.977720 0.000000 5.093617 4.530052 5.966351 0.982313 3.273958 3.324080 4.633930 4.639706 2.760015 1.782078 4.688196 3.192053 3.763718 3.238027 0.000000 5.221016 4.818986 6.146737 1.548776 3.887188 3.542838 4.586097 4.391219 3.252133 2.316769 4.692064 3.802627 4.374131 3.864616 0.965055 0.000000 3.879639 3.359119 4.505713 1.787053 3.148124 0.986997 2.731425 3.222878 4.111187 3.516341 2.993910 4.661405 2.821356 1.861214 2.763526 3.213713 0.000000 4.659131 4.148996 5.181785 2.420374 3.920075 1.563969 3.215517 3.749884 4.910588 4.288675 3.644540 5.355047 3.510094 2.536113 3.366294 3.849025 0.964864 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:1.9345,1.6495,-.5723;1.1719,1.6083,.053;2.5979,2.1933,-.1301;-1.2325,-1.5653,-.0591;-1.003,1.378,.6032;1.0915,-1.4383,.4488;2.5344,-1.0394,-.466;2.4924,-1.407,-1.3573;-2.4775,1.2401,-.4793;-2.4146,.2602,-.5467;2.3915,-.0708,-.5751;-3.2866,1.4079,.0189;-.1869,1.2891,1.1395;-.0653,.3224,1.2209;-2.0768,-1.4896,-.5555;-1.8797,-1.8072,-1.4452;.2419,-1.4929,.9481;.3795,-2.1366,1.6535; 1.8648268 1.1549361 0.8642133 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= 3.38D-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 1.50363036e-01 -1.40501378e+00 1.37849412e-01 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 0.000533990 -0.000778586 -0.002463340 0.001662892 0.000263283 0.001231300 -0.003418697 -0.001471454 0.002061183 -0.003677939 0.000481861 0.001293906 0.001829772 -0.000732721 -0.000482305 -0.000798030 0.000159251 -0.000123979 -0.001878480 0.001880279 0.001099540 0.000673411 0.000106413 -0.004278192 -0.001022785 -0.002321136 -0.000451051 -0.000084400 0.002105572 -0.001221455 0.000100292 -0.001985474 0.000521658 0.002709390 -0.000842870 0.002098828 -0.000854454 -0.001717069 0.001867379 -0.000511523 0.003299213 -0.001059847 0.002725781 -0.000213100 0.001607615 0.000518188 0.000231438 -0.004024641 0.002280136 -0.001431795 0.000977464 -0.000787543 0.002966893 0.001345936 0.004278192 0.001781513 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877626488224 -458.877627069705 -0.000000581481 -458.877627071994 -0.000000002289 -458.877627075655 -0.000000003662 -458.877627075894 -0.000000000238 -458.877627075890 0.000000000003 -458.877627076 6 4.572915107895e+02 -1.659958058371e+03 4.564606486391e+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) PT6119.100S Fri Sep 30 02:49:36 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 -0.759488 0.431594 0.317492 0.424319 0.402897 0.447239 -0.737742 0.311903 -0.749482 0.426163 0.432048 0.316386 -0.778992 0.380768 -0.724539 0.311432 -0.789890 0.337893 -0.00000 -19.12947 -19.12457 -19.12434 -19.12233 -19.12175 -19.11356 -1.02650 -1.01698 -1.01294 -1.00586 -1.00346 -0.99234 -0.54306 -0.53536 -0.53197 -0.53020 -0.52654 -0.51904 -0.43640 -0.41706 -0.40445 -0.40022 -0.38820 -0.37157 -0.32946 -0.32506 -0.32333 -0.32300 -0.32117 -0.31577 0.01002 0.04501 0.05468 0.07194 0.08116 0.10531 0.10880 0.12035 0.12373 0.14267 0.15006 0.15825 0.16178 0.17008 0.17327 0.17704 0.19169 0.19659 0.21462 0.22562 0.23045 0.23852 0.24231 0.25652 0.26039 0.27194 0.27496 0.28014 0.28644 0.29331 0.31320 0.35414 0.37458 0.40243 0.42460 0.45011 0.49502 0.50195 0.51069 0.52743 0.53908 0.55845 0.57799 0.60056 0.60708 0.62733 0.63049 0.66490 0.92430 0.94037 0.94835 0.95289 0.97927 0.99103 0.99651 1.00560 1.00968 1.03887 1.04696 1.06536 1.07081 1.08565 1.09049 1.09487 1.10695 1.11721 1.19138 1.23505 1.26296 1.26708 1.27956 1.28694 1.29726 1.31426 1.33148 1.34959 1.37230 1.37668 1.39132 1.41172 1.42921 1.45569 1.46848 1.53778 1.55805 1.56818 1.59547 1.61884 1.64468 1.65767 1.69977 1.74478 1.76259 1.77482 1.78867 1.81896 2.01317 2.02325 2.03102 2.03894 2.05480 2.21289 2.27732 2.29409 2.30369 2.33468 2.35550 2.41574 2.53585 2.57957 2.58193 2.59179 2.59306 2.68729 2.70513 2.72191 2.73628 2.74371 2.78119 2.80152 3.07294 3.07495 3.08379 3.08710 3.09813 3.11472 3.11833 3.13991 3.15263 3.15430 3.17946 3.20854 3.29174 3.29960 3.30935 3.32139 3.33638 3.37160 3.66723 3.67883 3.69890 3.72666 3.73152 3.74482 3.88750 3.89624 3.90516 3.91453 3.92476 3.93677 4.98580 4.99340 5.00279 5.00667 5.02201 5.03116 5.34743 5.37013 5.40250 5.41209 5.42452 5.48066 5.64240 5.64720 5.66042 5.66063 5.67665 5.73371 49.86584 49.87792 49.88746 49.90404 49.91178 49.95038 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 -0.744201 0.410258 0.320676 0.421395 0.399541 0.438070 -0.732228 0.317719 -0.750969 0.424204 0.416996 0.320527 -0.772324 0.383355 -0.731295 0.316953 -0.782886 0.344208 -0.00000 3.10195058e-01 -1.52351915e+00 -1.16520441e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7884 -3.8724 -0.2962 3.9629 -39.1843 -38.4620 -38.4273 0.3662 -1.5944 3.7629 -0.4931 0.2292 0.2639 0.3662 -1.5944 3.7629 -18.9664 -16.6948 -7.2543 17.1202 32.4104 4.1538 4.5461 -32.4438 4.9140 -1.4306 -838.8712 -479.2320 -166.4648 -0.4248 -38.3749 8.8081 2.1288 2.0855 -1.5766 -210.4732 -165.0645 -97.8700 49.2077 5.2022 -2.8141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8776271 5.041E-9 1.29E-5 -0.7048074,-1.6992963,2.4041037,1.0220646,0.7802626,-1.7809035 C01 [X(H12O6)] -0.3205631 1.3368958 -0.7354302 0.000006177 0.000004229 -0.000012002 0.000009861 -0.000003176 -0.000011046 0.000006078 -0.000007940 -0.000016798 0.000004269 -0.000002070 -0.000000864 -0.000011494 0.000006806 0.000002252 0.000020646 -0.000003327 0.000012219 -0.000010077 -0.000008789 -0.000011318 0.000002828 0.000000743 0.000001195 0.000016706 -0.000002865 -0.000010374 -0.000002374 0.000013221 0.000008106 0.000008494 -0.000007286 0.000001955 0.000001922 0.000010937 0.000000669 -0.000007611 -0.000013357 0.000015673 0.000014898 -0.000019943 -0.000017377 -0.000002793 0.000010428 0.000015711 -0.000003741 0.000015829 0.000009229 -0.000050177 0.000024460 -0.000009817 -0.000003613 -0.000017900 0.000022585 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:-1.8061,-1.8835,-.1029;-1.138,-1.5521,.5437;-2.5135,-2.2627,.4331;1.1972,1.5,-.5039;.9354,-.9746,1.2172;-1.1718,1.4116,-.2686;-2.4667,.5916,-1.1221;-2.3093,.5924,-2.0742;2.5422,-1.1565,.351;2.4703,-.2839,-.0987;-2.2915,-.3323,-.8284;3.278,-1.0629,.9682;.0517,-.7458,1.575;-.0987,.1673,1.2593;2.1031,1.3006,-.827;2.0245,1.2389,-1.7869;-.4004,1.7134,.2681;-.6464,2.5664,.646; Gaussian 16 GINC-CIBELES20 LAMSABHI Optimization 6Agua-solo CONF17 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:-1.8061,-1.8835,-.1029;-1.138,-1.5521,.5437;-2.5135,-2.2627,.4331;1.1972,1.5,-.5039;.9354,-.9746,1.2172;-1.1718,1.4116,-.2686;-2.4667,.5916,-1.1221;-2.3093,.5924,-2.0742;2.5422,-1.1565,.351;2.4703,-.2839,-.0987;-2.2915,-.3323,-.8284;3.278,-1.0629,.9682;.0517,-.7458,1.575;-.0987,.1673,1.2593;2.1031,1.3006,-.827;2.0245,1.2389,-1.7869;-.4004,1.7134,.2681;-.6464,2.5664,.646; Optimization 6Agua-solo CONF17 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/CONF17/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 4 4 5 5 6 6 7 7 9 9 10 13 14 15 17 2 3 11 13 15 17 9 13 7 17 8 11 10 12 15 14 17 16 18 0.9871 0.9651 1.78 1.7688 0.9823 1.7871 1.8344 0.9805 1.7543 0.987 0.9651 0.9851 0.9843 0.965 1.7821 0.9777 1.8612 0.9651 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A22 2 2 3 6 6 8 5 5 10 2 2 5 13 4 4 10 4 4 4 6 6 14 1 1 1 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 17 17 17 3 11 11 8 11 11 10 12 12 5 14 14 17 10 16 16 6 14 18 14 18 18 105.3218 99.1483 111.6444 111.0516 99.328 105.4202 93.6638 110.8716 105.1871 106.6859 97.7042 103.8097 166.5715 103.657 105.3671 111.494 115.2999 89.1939 120.1809 99.3387 106.4976 124.5476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 15 9 7 9 1 1 15 9 7 9 1 2 4 5 6 10 11 2 4 5 6 10 11 13 17 13 17 15 7 13 17 13 17 15 7 6 5 4 2 1 4 6 5 4 2 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.7631 170.167 169.8895 172.7945 172.7893 181.4194 177.1045 178.346 179.0573 176.2002 185.7275 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 3 3 3 3 11 11 8 8 8 11 11 11 10 10 12 12 5 5 12 12 10 10 10 16 16 16 2 5 13 13 13 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 15 15 15 15 15 15 13 13 14 14 14 7 7 7 7 13 13 13 13 17 17 17 17 17 17 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 17 17 17 6 8 6 8 5 14 5 14 4 14 18 4 14 18 2 14 2 14 4 16 4 16 6 14 18 6 14 18 17 17 4 6 18 8.5333 122.2712 117.8208 -128.4413 138.4816 -115.4785 -107.0245 -0.9846 -30.813 -121.2726 109.5265 78.4136 -12.046 -141.247 95.2105 -5.1041 -158.1908 101.4946 -4.925 -116.6453 -116.404 131.8757 -92.658 6.0694 134.966 24.008 122.7354 -108.3681 -41.9264 67.4406 -65.6303 49.8897 167.4468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00033 0.00066 0.00105 0.00193 0.00213 0.00265 0.00321 0.00457 0.00544 0.00573 0.00691 0.00787 0.00905 0.00935 0.01035 0.01123 0.01194 0.01270 0.01345 0.01367 0.01499 0.01626 0.01661 0.01738 0.01774 0.01860 0.02036 0.02108 0.02208 0.04535 0.05319 0.05489 0.06209 0.06328 0.06383 0.40785 0.42175 0.43855 0.44243 0.44988 0.46768 0.46947 0.52657 0.52661 0.52686 0.52699 0.52805 Angle between quadratic step and forces= 71.02 degrees. 1 2 3 0.00154927 0.00000895 0.00000000 0.00000980 0.00000221 0.00000221 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 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 1.86528 1.82372 3.36374 3.34261 1.85630 3.37704 3.46654 1.85286 3.31521 1.86515 1.82373 1.86162 1.86005 1.82350 3.36764 1.84762 3.51719 1.82369 1.82333 1.83821 1.73046 1.94856 1.93822 1.73360 1.83993 1.63474 1.93507 1.83586 1.86202 1.70526 1.81182 2.90722 1.80916 1.83900 1.94594 2.01236 1.55673 2.09755 1.73379 1.85873 2.17377 3.00347 3.01528 2.96997 2.96513 3.01583 3.01574 3.16637 3.09106 3.11272 3.12514 3.07527 3.24156 0.14893 2.13404 2.05636 -2.24172 2.41696 -2.01548 -1.86793 -0.01718 -0.53779 -2.11661 1.91160 1.36857 -0.21024 -2.46522 1.66174 -0.08908 -2.76095 1.77141 -0.08596 -2.03584 -2.03163 2.30166 -1.61719 0.10593 2.35560 0.41902 2.14214 -1.89138 -0.73175 1.17706 -1.14546 0.87074 2.92250 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00033 0.00043 0.00053 -0.00034 -0.00008 0.00010 -0.00036 0.00036 -0.00032 0.00012 -0.00063 0.00044 -0.00030 -0.00159 -0.00188 -0.00192 -0.00221 -0.00063 0.00121 0.00453 -0.00135 0.00050 0.00381 -0.00059 0.00064 -0.00140 -0.00017 0.00008 -0.00047 0.00083 0.00027 -0.00044 -0.00051 -0.00512 0.00008 0.00001 -0.00460 0.00768 0.00785 -0.00771 -0.00669 -0.00749 0.00000 0.00000 -0.00093 -0.00011 -0.00011 0.00102 0.00165 -0.00010 0.00065 -0.00010 -0.00001 0.00006 -0.00000 0.00000 -0.00001 0.00007 -0.00071 0.00000 -0.00003 0.00000 0.00080 -0.00053 -0.00037 -0.00111 -0.00002 -0.00126 -0.00038 -0.00009 0.00047 -0.00107 -0.00002 0.00213 0.00099 -0.00005 0.00003 0.00130 -0.00196 0.00234 0.00078 0.00023 -0.00327 -0.00014 0.00003 -0.00085 -0.00034 0.00044 0.00053 -0.00034 -0.00008 0.00010 -0.00036 0.00036 -0.00033 0.00012 -0.00063 0.00044 -0.00030 -0.00159 -0.00188 -0.00192 -0.00221 -0.00063 0.00121 0.00453 -0.00135 0.00049 0.00381 -0.00059 0.00064 -0.00140 -0.00017 0.00008 -0.00047 0.00083 0.00027 -0.00044 -0.00051 -0.00513 0.00008 0.00001 -0.00461 0.00768 0.00785 -0.00771 -0.00669 -0.00750 1.86528 1.82372 3.36280 3.34250 1.85619 3.37806 3.46819 1.85276 3.31586 1.86506 1.82373 1.86168 1.86004 1.82350 3.36762 1.84769 3.51648 1.82369 1.82330 1.83821 1.73126 1.94803 1.93784 1.73249 1.83991 1.63348 1.93469 1.83577 1.86249 1.70419 1.81181 2.90935 1.81014 1.83896 1.94597 2.01366 1.55477 2.09989 1.73456 1.85896 2.17049 3.00333 3.01532 2.96912 2.96479 3.01627 3.01627 3.16602 3.09098 3.11283 3.12478 3.07563 3.24123 0.14905 2.13341 2.05681 -2.24203 2.41537 -2.01736 -1.86985 -0.01939 -0.53842 -2.11540 1.91613 1.36723 -0.20975 -2.46141 1.66115 -0.08844 -2.76235 1.77124 -0.08587 -2.03631 -2.03081 2.30194 -1.61763 0.10542 2.35048 0.41910 2.14214 -1.89599 -0.72407 1.18491 -1.15318 0.86405 2.91500 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.004383 0.001557 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.473027e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.3338993532 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) -0.0135795298 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987064 0.000000 0.965072 1.552122 0.000000 4.541870 3.983170 5.366951 0.000000 3.175641 2.255231 3.764131 3.025619 0.000000 3.359757 3.073250 3.974021 2.382285 3.513160 0.000000 2.757079 3.022573 3.250772 3.825098 4.415867 1.754334 0.000000 3.204666 3.581168 3.805244 3.947795 4.880332 2.285912 0.965079 0.000000 4.431935 3.706356 5.175882 3.097883 1.834413 4.557752 5.505900 5.698918 0.000000 4.565777 3.878226 5.388515 2.228763 2.136509 4.021059 5.117419 5.245513 0.984295 0.000000 1.780013 2.168278 2.316688 3.953913 3.874322 2.146722 0.985130 1.551595 5.043316 4.817646 0.000000 5.260106 4.463218 5.938584 3.614625 2.357438 5.239670 6.333140 6.573808 0.964956 1.548425 5.897572 0.000000 2.749670 1.768831 3.191301 3.267627 0.980494 3.090322 3.924889 4.547698 2.805247 2.977325 3.381952 3.298192 0.000000 2.996068 2.132695 3.523946 2.562049 1.541091 2.243763 3.385038 4.022428 3.090524 2.940644 3.068635 3.605551 0.977720 0.000000 5.093617 4.530052 5.966351 0.982313 3.273958 3.324080 4.633930 4.639706 2.760015 1.782078 4.688196 3.192053 3.763718 3.238027 0.000000 5.221016 4.818986 6.146737 1.548776 3.887188 3.542838 4.586097 4.391219 3.252133 2.316769 4.692064 3.802627 4.374131 3.864616 0.965055 0.000000 3.879639 3.359119 4.505713 1.787053 3.148124 0.986997 2.731425 3.222878 4.111187 3.516341 2.993910 4.661405 2.821356 1.861214 2.763526 3.213713 0.000000 4.659131 4.148996 5.181785 2.420374 3.920075 1.563969 3.215517 3.749884 4.910588 4.288675 3.644540 5.355047 3.510094 2.536113 3.366294 3.849025 0.964864 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:1.9345,1.6495,-.5723;1.1719,1.6083,.053;2.5979,2.1933,-.1301;-1.2325,-1.5653,-.0591;-1.003,1.378,.6032;1.0915,-1.4383,.4488;2.5344,-1.0394,-.466;2.4924,-1.407,-1.3573;-2.4775,1.2401,-.4793;-2.4146,.2602,-.5467;2.3915,-.0708,-.5751;-3.2866,1.4079,.0189;-.1869,1.2891,1.1395;-.0653,.3224,1.2209;-2.0768,-1.4896,-.5555;-1.8797,-1.8072,-1.4452;.2419,-1.4929,.9481;.3795,-2.1366,1.6535; 1.8648268 1.1549361 0.8642133 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= 3.38D-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 -458.877627075895 -458.877627076 1 4.572915105427e+02 -1.659958055605e+03 4.564606461203e+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= 2.50D+01 1.20D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 9.54D-01 1.35D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 8.68D-03 1.04D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 2.74D-05 5.84D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 3.76D-08 1.97D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 4.11D-11 6.26D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.76D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.625 -0.965 65.411 -0.387 0.123 61.221 60.557 -1.045 60.481 -0.415 0.354 57.635 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1491.100S Fri Sep 30 02:53:02 2022 -19.12947 -19.12457 -19.12434 -19.12233 -19.12175 -19.11356 -1.02650 -1.01698 -1.01294 -1.00586 -1.00346 -0.99234 -0.54306 -0.53536 -0.53197 -0.53020 -0.52654 -0.51904 -0.43640 -0.41706 -0.40445 -0.40022 -0.38820 -0.37157 -0.32946 -0.32506 -0.32333 -0.32300 -0.32117 -0.31577 0.01002 0.04501 0.05468 0.07194 0.08116 0.10531 0.10880 0.12035 0.12373 0.14267 0.15006 0.15825 0.16178 0.17008 0.17327 0.17704 0.19169 0.19659 0.21462 0.22562 0.23045 0.23852 0.24231 0.25652 0.26039 0.27194 0.27496 0.28014 0.28644 0.29331 0.31320 0.35414 0.37458 0.40243 0.42460 0.45011 0.49502 0.50195 0.51069 0.52743 0.53908 0.55845 0.57799 0.60056 0.60708 0.62733 0.63049 0.66490 0.92430 0.94037 0.94835 0.95289 0.97927 0.99103 0.99651 1.00560 1.00968 1.03887 1.04696 1.06536 1.07081 1.08565 1.09049 1.09487 1.10695 1.11721 1.19138 1.23505 1.26296 1.26708 1.27956 1.28694 1.29726 1.31426 1.33148 1.34959 1.37230 1.37668 1.39132 1.41172 1.42921 1.45569 1.46848 1.53778 1.55805 1.56818 1.59547 1.61884 1.64468 1.65767 1.69977 1.74478 1.76259 1.77482 1.78867 1.81896 2.01317 2.02325 2.03102 2.03894 2.05480 2.21289 2.27732 2.29409 2.30369 2.33468 2.35550 2.41574 2.53585 2.57957 2.58193 2.59179 2.59306 2.68729 2.70513 2.72191 2.73628 2.74371 2.78119 2.80152 3.07294 3.07495 3.08379 3.08710 3.09813 3.11472 3.11833 3.13991 3.15263 3.15430 3.17946 3.20854 3.29174 3.29960 3.30935 3.32139 3.33638 3.37160 3.66723 3.67883 3.69890 3.72666 3.73152 3.74482 3.88750 3.89624 3.90516 3.91453 3.92476 3.93677 4.98580 4.99340 5.00279 5.00667 5.02201 5.03116 5.34743 5.37013 5.40250 5.41209 5.42452 5.48066 5.64240 5.64720 5.66042 5.66063 5.67665 5.73371 49.86584 49.87792 49.88746 49.90404 49.91178 49.95038 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 -0.744201 0.410258 0.320676 0.421395 0.399541 0.438070 -0.732228 0.317719 -0.750969 0.424204 0.416996 0.320527 -0.772324 0.383355 -0.731295 0.316953 -0.782886 0.344208 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.013267 0.002488 -0.006239 0.010573 0.007053 -0.000608 -0.00000 3.10195066e-01 -1.52351915e+00 -1.16520382e-01 6.56247545e+01 -9.64700278e-01 6.54109025e+01 -3.87321476e-01 1.22804350e-01 6.12210695e+01 -17.6339 -4.2798 -0.0004 0.0002 0.0007 15.6741 24.5941 36.5122 47.6753 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 24.3268 36.3071 47.5504 68.0321 91.1762 175.9211 185.2655 193.4578 213.0890 223.3257 230.8058 238.3779 243.9155 252.9026 257.5415 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0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.636150e+06 5.803559 13.363189 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7884 -3.8724 -0.2962 3.9629 -39.1843 -38.4620 -38.4273 0.3662 -1.5944 3.7629 -0.4931 0.2292 0.2639 0.3662 -1.5944 3.7629 -18.9664 -16.6948 -7.2543 17.1202 32.4104 4.1538 4.5461 -32.4438 4.9140 -1.4306 -838.8712 -479.2320 -166.4648 -0.4248 -38.3749 8.8081 2.1288 2.0855 -1.5766 -210.4732 -165.0645 -97.8700 49.2077 5.2022 -2.8141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8776271 7.533E-10 1.29E-5 0.1452991 0.1608192 -458.7168079 -458.7158637 -458.7746177 -0.7048073,-1.6992964,2.4041037,1.0220647,0.7802625,-1.7809036 C01 [X(H12O6)] -0.3205631 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-0.000008791 -0.000011322 0.000002826 0.000000742 0.000001201 0.000016699 -0.000002875 -0.000010379 -0.000002376 0.000013231 0.000008100 0.000008492 -0.000007282 0.000001953 0.000001933 0.000010938 0.000000679 -0.000007600 -0.000013354 0.000015663 0.000014901 -0.000019951 -0.000017373 -0.000002797 0.000010427 0.000015712 -0.000003742 0.000015827 0.000009231 -0.000050175 0.000024462 -0.000009814 -0.000003612 -0.000017899 0.000022584 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:-1.8061,-1.8835,-.1029;-1.138,-1.5521,.5437;-2.5135,-2.2627,.4331;1.1972,1.5,-.5039;.9354,-.9746,1.2172;-1.1718,1.4116,-.2686;-2.4667,.5916,-1.1221;-2.3093,.5924,-2.0742;2.5422,-1.1565,.351;2.4703,-.2839,-.0987;-2.2915,-.3323,-.8284;3.278,-1.0629,.9682;.0517,-.7458,1.575;-.0987,.1673,1.2593;2.1031,1.3006,-.827;2.0245,1.2389,-1.7869;-.4004,1.7134,.2681;-.6464,2.5664,.646; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.8061,-1.8835,-.1029;-1.138,-1.5521,.5437;-2.5135,-2.2627,.4331;1.1972,1.5,-.5039;.9354,-.9746,1.2172;-1.1718,1.4116,-.2686;-2.4667,.5916,-1.1221;-2.3093,.5924,-2.0742;2.5422,-1.1565,.351;2.4703,-.2839,-.0987;-2.2915,-.3323,-.8284;3.278,-1.0629,.9682;.0517,-.7458,1.575;-.0987,.1673,1.2593;2.1031,1.3006,-.827;2.0245,1.2389,-1.7869;-.4004,1.7134,.2681;-.6464,2.5664,.646; 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 CONF17 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 30 287.3338993532 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) -0.0135795298 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987064 0.000000 0.965072 1.552122 0.000000 4.541870 3.983170 5.366951 0.000000 3.175641 2.255231 3.764131 3.025619 0.000000 3.359757 3.073250 3.974021 2.382285 3.513160 0.000000 2.757079 3.022573 3.250772 3.825098 4.415867 1.754334 0.000000 3.204666 3.581168 3.805244 3.947795 4.880332 2.285912 0.965079 0.000000 4.431935 3.706356 5.175882 3.097883 1.834413 4.557752 5.505900 5.698918 0.000000 4.565777 3.878226 5.388515 2.228763 2.136509 4.021059 5.117419 5.245513 0.984295 0.000000 1.780013 2.168278 2.316688 3.953913 3.874322 2.146722 0.985130 1.551595 5.043316 4.817646 0.000000 5.260106 4.463218 5.938584 3.614625 2.357438 5.239670 6.333140 6.573808 0.964956 1.548425 5.897572 0.000000 2.749670 1.768831 3.191301 3.267627 0.980494 3.090322 3.924889 4.547698 2.805247 2.977325 3.381952 3.298192 0.000000 2.996068 2.132695 3.523946 2.562049 1.541091 2.243763 3.385038 4.022428 3.090524 2.940644 3.068635 3.605551 0.977720 0.000000 5.093617 4.530052 5.966351 0.982313 3.273958 3.324080 4.633930 4.639706 2.760015 1.782078 4.688196 3.192053 3.763718 3.238027 0.000000 5.221016 4.818986 6.146737 1.548776 3.887188 3.542838 4.586097 4.391219 3.252133 2.316769 4.692064 3.802627 4.374131 3.864616 0.965055 0.000000 3.879639 3.359119 4.505713 1.787053 3.148124 0.986997 2.731425 3.222878 4.111187 3.516341 2.993910 4.661405 2.821356 1.861214 2.763526 3.213713 0.000000 4.659131 4.148996 5.181785 2.420374 3.920075 1.563969 3.215517 3.749884 4.910588 4.288675 3.644540 5.355047 3.510094 2.536113 3.366294 3.849025 0.964864 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:1.9345,1.6495,-.5723;1.1719,1.6083,.053;2.5979,2.1933,-.1301;-1.2325,-1.5653,-.0591;-1.003,1.378,.6032;1.0915,-1.4383,.4488;2.5344,-1.0394,-.466;2.4924,-1.407,-1.3573;-2.4775,1.2401,-.4793;-2.4146,.2602,-.5467;2.3915,-.0708,-.5751;-3.2866,1.4079,.0189;-.1869,1.2891,1.1395;-.0653,.3224,1.2209;-2.0768,-1.4896,-.5555;-1.8797,-1.8072,-1.4452;.2419,-1.4929,.9481;.3795,-2.1366,1.6535; 1.8648268 1.1549361 0.8642133 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= 3.38D-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 -458.877627075889 -458.877627076 1 4.572915109139e+02 -1.659958055736e+03 4.564606458798e+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. PT70.300S Fri Sep 30 02:53:13 2022 -19.12947 -19.12457 -19.12434 -19.12233 -19.12175 -19.11356 -1.02650 -1.01698 -1.01294 -1.00586 -1.00346 -0.99234 -0.54306 -0.53536 -0.53197 -0.53020 -0.52654 -0.51904 -0.43640 -0.41706 -0.40445 -0.40022 -0.38820 -0.37157 -0.32946 -0.32506 -0.32333 -0.32300 -0.32117 -0.31577 0.01002 0.04501 0.05468 0.07194 0.08116 0.10531 0.10880 0.12035 0.12373 0.14267 0.15006 0.15825 0.16178 0.17008 0.17327 0.17704 0.19169 0.19659 0.21462 0.22562 0.23045 0.23852 0.24231 0.25652 0.26039 0.27194 0.27496 0.28014 0.28644 0.29331 0.31320 0.35414 0.37458 0.40243 0.42460 0.45011 0.49502 0.50195 0.51069 0.52743 0.53908 0.55845 0.57799 0.60056 0.60708 0.62733 0.63049 0.66490 0.92430 0.94037 0.94835 0.95289 0.97927 0.99103 0.99651 1.00560 1.00968 1.03887 1.04696 1.06536 1.07081 1.08565 1.09049 1.09487 1.10695 1.11721 1.19138 1.23505 1.26296 1.26708 1.27956 1.28694 1.29726 1.31426 1.33148 1.34959 1.37230 1.37668 1.39132 1.41172 1.42921 1.45569 1.46848 1.53778 1.55805 1.56818 1.59547 1.61884 1.64468 1.65767 1.69977 1.74478 1.76259 1.77482 1.78867 1.81896 2.01317 2.02325 2.03102 2.03894 2.05480 2.21289 2.27732 2.29409 2.30369 2.33468 2.35550 2.41574 2.53585 2.57957 2.58193 2.59179 2.59306 2.68729 2.70513 2.72191 2.73628 2.74371 2.78119 2.80152 3.07294 3.07495 3.08379 3.08710 3.09813 3.11472 3.11833 3.13991 3.15263 3.15430 3.17946 3.20854 3.29174 3.29960 3.30935 3.32139 3.33638 3.37160 3.66723 3.67883 3.69890 3.72666 3.73152 3.74482 3.88750 3.89624 3.90516 3.91453 3.92476 3.93677 4.98580 4.99340 5.00279 5.00667 5.02201 5.03116 5.34743 5.37013 5.40250 5.41209 5.42452 5.48066 5.64240 5.64720 5.66042 5.66063 5.67665 5.73371 49.86584 49.87792 49.88746 49.90404 49.91178 49.95038 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 -0.744201 0.410258 0.320676 0.421395 0.399541 0.438070 -0.732228 0.317719 -0.750969 0.424204 0.416996 0.320527 -0.772324 0.383355 -0.731295 0.316953 -0.782886 0.344208 -0.00000 0.7884 -3.8724 -0.2962 3.9629 -39.1843 -38.4620 -38.4273 0.3662 -1.5944 3.7629 -0.4931 0.2292 0.2639 0.3662 -1.5944 3.7629 -18.9664 -16.6948 -7.2543 17.1202 32.4104 4.1538 4.5461 -32.4438 4.9140 -1.4306 -838.8712 -479.2320 -166.4648 -0.4248 -38.3749 8.8081 2.1288 2.0855 -1.5766 -210.4733 -165.0645 -97.8700 49.2077 5.2022 -2.8141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES20 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF17water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8776271 RMSD=7.252e-10 Dipole=-0.3205631,1.3368957,-0.7354303 Quadrupole=-0.7048078,-1.6992959,2.4041037,1.0220644,0.7802626,-1.7809032 PG=C01 [X(H12O6)] 0 -1.806095457 -1.883531972 -0.1028584472 0 -1.1379634979 -1.5521201728 0.5437182433 0 -2.5134590992 -2.2626553689 0.4331133719 0 1.1971656424 1.4999849171 -0.5038832974 0 0.9354226623 -0.9746107016 1.2172311868 0 -1.171822053 1.4116477382 -0.2685630791 0 -2.4667238806 0.5916033749 -1.1220532076 0 -2.3093296035 0.5924350544 -2.0742105635 0 2.5421774017 -1.1565091628 0.3510202181 0 2.470303434 -0.283933213 -0.0987380531 0 -2.2915208431 -0.3322760643 -0.8284023492 0 3.2780080122 -1.062927687 0.968220777 0 0.0516506689 -0.7458139123 1.5749557725 0 -0.0986691304 0.1672503457 1.2592751934 0 2.1031342637 1.3005698577 -0.8269813848 0 2.0245291785 1.2388867699 -1.7868502533 0 -0.4003680205 1.7134041938 0.2680610998 0 -0.6463844856 2.5663801773 0.6460441403 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:-1.8061,-1.8835,-.1029;-1.138,-1.5521,.5437;-2.5135,-2.2627,.4331;1.1972,1.5,-.5039;.9354,-.9746,1.2172;-1.1718,1.4116,-.2686;-2.4667,.5916,-1.1221;-2.3093,.5924,-2.0742;2.5422,-1.1565,.351;2.4703,-.2839,-.0987;-2.2915,-.3323,-.8284;3.278,-1.0629,.9682;.0517,-.7458,1.575;-.0987,.1673,1.2593;2.1031,1.3006,-.827;2.0245,1.2389,-1.7869;-.4004,1.7134,.2681;-.6464,2.5664,.646; 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 CONF17 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 30 287.3338993532 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) -0.0135795298 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987064 0.000000 0.965072 1.552122 0.000000 4.541870 3.983170 5.366951 0.000000 3.175641 2.255231 3.764131 3.025619 0.000000 3.359757 3.073250 3.974021 2.382285 3.513160 0.000000 2.757079 3.022573 3.250772 3.825098 4.415867 1.754334 0.000000 3.204666 3.581168 3.805244 3.947795 4.880332 2.285912 0.965079 0.000000 4.431935 3.706356 5.175882 3.097883 1.834413 4.557752 5.505900 5.698918 0.000000 4.565777 3.878226 5.388515 2.228763 2.136509 4.021059 5.117419 5.245513 0.984295 0.000000 1.780013 2.168278 2.316688 3.953913 3.874322 2.146722 0.985130 1.551595 5.043316 4.817646 0.000000 5.260106 4.463218 5.938584 3.614625 2.357438 5.239670 6.333140 6.573808 0.964956 1.548425 5.897572 0.000000 2.749670 1.768831 3.191301 3.267627 0.980494 3.090322 3.924889 4.547698 2.805247 2.977325 3.381952 3.298192 0.000000 2.996068 2.132695 3.523946 2.562049 1.541091 2.243763 3.385038 4.022428 3.090524 2.940644 3.068635 3.605551 0.977720 0.000000 5.093617 4.530052 5.966351 0.982313 3.273958 3.324080 4.633930 4.639706 2.760015 1.782078 4.688196 3.192053 3.763718 3.238027 0.000000 5.221016 4.818986 6.146737 1.548776 3.887188 3.542838 4.586097 4.391219 3.252133 2.316769 4.692064 3.802627 4.374131 3.864616 0.965055 0.000000 3.879639 3.359119 4.505713 1.787053 3.148124 0.986997 2.731425 3.222878 4.111187 3.516341 2.993910 4.661405 2.821356 1.861214 2.763526 3.213713 0.000000 4.659131 4.148996 5.181785 2.420374 3.920075 1.563969 3.215517 3.749884 4.910588 4.288675 3.644540 5.355047 3.510094 2.536113 3.366294 3.849025 0.964864 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:1.9345,1.6495,-.5723;1.1719,1.6083,.053;2.5979,2.1933,-.1301;-1.2325,-1.5653,-.0591;-1.003,1.378,.6032;1.0915,-1.4383,.4488;2.5344,-1.0394,-.466;2.4924,-1.407,-1.3573;-2.4775,1.2401,-.4793;-2.4146,.2602,-.5467;2.3915,-.0708,-.5751;-3.2866,1.4079,.0189;-.1869,1.2891,1.1395;-.0653,.3224,1.2209;-2.0768,-1.4896,-.5555;-1.8797,-1.8072,-1.4452;.2419,-1.4929,.9481;.3795,-2.1366,1.6535; 1.8648268 1.1549361 0.8642133 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= 3.38D-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 -458.877627075889 -458.877627076 1 4.572915109139e+02 -1.659958055736e+03 4.564606458798e+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 7.9331 156.29 0.0468 0.000 30 31 0.69146 -458.586089456 2 Singlet-A 8.0597 153.83 0.0145 0.000 25 31 -0.12770 27 31 0.61891 27 32 0.10492 29 31 0.24468 3 Singlet-A 8.1025 153.02 0.0576 0.000 27 31 -0.23224 28 31 0.16795 29 31 0.60732 29 32 0.12822 4 Singlet-A 8.1273 152.55 0.0788 0.000 26 31 0.36892 27 31 0.11128 28 31 0.52983 28 32 -0.11888 28 33 -0.11562 29 31 -0.14573 5 Singlet-A 8.1484 152.16 0.1211 0.000 26 31 0.55796 26 32 -0.13878 28 31 -0.36963 6 Singlet-A 8.2387 150.49 0.1609 0.000 25 31 0.67275 25 33 0.10816 7 Singlet-A 8.9669 138.27 0.0270 0.000 24 31 -0.10402 29 31 0.16507 29 32 -0.34589 29 33 0.13959 29 35 -0.11110 30 32 0.50872 30 33 -0.11791 8 Singlet-A 9.0568 136.90 0.0104 0.000 28 32 -0.27922 28 33 -0.15368 29 31 -0.10983 29 32 0.39651 29 33 -0.12923 30 32 0.37826 30 33 0.16807 9 Singlet-A 9.0961 136.30 0.0280 0.000 28 31 0.18035 28 32 0.45532 28 33 0.28978 28 35 0.10586 29 32 0.28508 30 32 0.24447 10 Singlet-A 9.1788 135.08 0.0240 0.000 27 31 -0.13448 27 32 0.63715 27 34 -0.12716 11 Singlet-A 9.2045 134.70 0.0282 0.000 24 31 0.14627 26 31 0.13380 26 32 0.47500 26 34 0.11798 26 35 -0.11229 28 32 -0.12334 30 33 -0.38808 12 Singlet-A 9.2214 134.45 0.0223 0.000 26 31 0.11044 26 32 0.36401 29 32 -0.10616 29 33 0.15092 30 33 0.51596 13 Singlet-A 9.3409 132.73 0.0138 0.000 24 31 0.24775 25 32 0.47219 25 33 -0.13868 25 34 -0.14775 27 32 -0.11697 27 33 0.32666 14 Singlet-A 9.4002 131.89 0.0034 0.000 24 31 0.40808 25 33 0.26142 26 32 -0.14941 28 32 -0.19112 28 33 0.19116 29 33 0.31638 15 Singlet-A 9.4281 131.50 0.0184 0.000 24 31 -0.15765 25 32 0.13700 25 33 -0.15785 28 33 -0.20226 29 32 0.23994 29 33 0.51918 16 Singlet-A 9.4464 131.25 0.0179 0.000 25 32 -0.44737 25 34 -0.12762 27 33 0.47862 27 35 -0.10588 17 Singlet-A 9.4739 130.87 0.0106 0.000 24 31 -0.20236 25 33 -0.29340 25 34 -0.10732 27 34 0.10445 28 32 -0.30035 28 33 0.44514 28 35 0.11606 18 Singlet-A 9.5001 130.51 0.0222 0.000 25 33 -0.14157 26 33 0.62124 26 35 0.11982 27 34 0.12990 27 35 0.10442 19 Singlet-A 9.5314 130.08 0.0150 0.000 24 31 0.35203 25 32 -0.12694 25 33 -0.33831 26 32 -0.11059 26 33 -0.23844 27 33 -0.22187 27 34 0.19461 28 32 0.10540 28 33 -0.11964 20 Singlet-A 9.7366 127.34 0.0120 0.000 23 31 0.10981 29 34 0.11953 30 34 0.65441 PT1462.100S Fri Sep 30 02:56:32 2022 -19.12947 -19.12457 -19.12434 -19.12233 -19.12175 -19.11356 -1.02650 -1.01698 -1.01294 -1.00586 -1.00346 -0.99234 -0.54306 -0.53536 -0.53197 -0.53020 -0.52654 -0.51904 -0.43640 -0.41706 -0.40445 -0.40022 -0.38820 -0.37157 -0.32946 -0.32506 -0.32333 -0.32300 -0.32117 -0.31577 0.01002 0.04501 0.05468 0.07194 0.08116 0.10531 0.10880 0.12035 0.12373 0.14267 0.15006 0.15825 0.16178 0.17008 0.17327 0.17704 0.19169 0.19659 0.21462 0.22562 0.23045 0.23852 0.24231 0.25652 0.26039 0.27194 0.27496 0.28014 0.28644 0.29331 0.31320 0.35414 0.37458 0.40243 0.42460 0.45011 0.49502 0.50195 0.51069 0.52743 0.53908 0.55845 0.57799 0.60056 0.60708 0.62733 0.63049 0.66490 0.92430 0.94037 0.94835 0.95289 0.97927 0.99103 0.99651 1.00560 1.00968 1.03887 1.04696 1.06536 1.07081 1.08565 1.09049 1.09487 1.10695 1.11721 1.19138 1.23505 1.26296 1.26708 1.27956 1.28694 1.29726 1.31426 1.33148 1.34959 1.37230 1.37668 1.39132 1.41172 1.42921 1.45569 1.46848 1.53778 1.55805 1.56818 1.59547 1.61884 1.64468 1.65767 1.69977 1.74478 1.76259 1.77482 1.78867 1.81896 2.01317 2.02325 2.03102 2.03894 2.05480 2.21289 2.27732 2.29409 2.30369 2.33468 2.35550 2.41574 2.53585 2.57957 2.58193 2.59179 2.59306 2.68729 2.70513 2.72191 2.73628 2.74371 2.78119 2.80152 3.07294 3.07495 3.08379 3.08710 3.09813 3.11472 3.11833 3.13991 3.15263 3.15430 3.17946 3.20854 3.29174 3.29960 3.30935 3.32139 3.33638 3.37160 3.66723 3.67883 3.69890 3.72666 3.73152 3.74482 3.88750 3.89624 3.90516 3.91453 3.92476 3.93677 4.98580 4.99340 5.00279 5.00667 5.02201 5.03116 5.34743 5.37013 5.40250 5.41209 5.42452 5.48066 5.64240 5.64720 5.66042 5.66063 5.67665 5.73371 49.86584 49.87792 49.88746 49.90404 49.91178 49.95038 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 -0.744201 0.410258 0.320676 0.421395 0.399541 0.438070 -0.732228 0.317719 -0.750969 0.424204 0.416996 0.320527 -0.772324 0.383355 -0.731295 0.316953 -0.782886 0.344208 -0.00000 0.7884 -3.8724 -0.2962 3.9629 -39.1843 -38.4620 -38.4273 0.3662 -1.5944 3.7629 -0.4931 0.2292 0.2639 0.3662 -1.5944 3.7629 -18.9664 -16.6948 -7.2543 17.1202 32.4104 4.1538 4.5461 -32.4438 4.9140 -1.4306 -838.8712 -479.2320 -166.4648 -0.4248 -38.3749 8.8081 2.1288 2.0855 -1.5766 -210.4733 -165.0645 -97.8700 49.2077 5.2022 -2.8141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES20 LAMSABHI 30-Sep-2022 0 Electronicspectrum 6Agua-solo CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8776271 RMSD=7.251e-10 PG=C01 [X(H12O6)] 0 -1.806095457 -1.883531972 -0.1028584472 0 -1.1379634979 -1.5521201728 0.5437182433 0 -2.5134590992 -2.2626553689 0.4331133719 0 1.1971656424 1.4999849171 -0.5038832974 0 0.9354226623 -0.9746107016 1.2172311868 0 -1.171822053 1.4116477382 -0.2685630791 0 -2.4667238806 0.5916033749 -1.1220532076 0 -2.3093296035 0.5924350544 -2.0742105635 0 2.5421774017 -1.1565091628 0.3510202181 0 2.470303434 -0.283933213 -0.0987380531 0 -2.2915208431 -0.3322760643 -0.8284023492 0 3.2780080122 -1.062927687 0.968220777 0 0.0516506689 -0.7458139123 1.5749557725 0 -0.0986691304 0.1672503457 1.2592751934 0 2.1031342637 1.3005698577 -0.8269813848 0 2.0245291785 1.2388867699 -1.7868502533 0 -0.4003680205 1.7134041938 0.2680610998 0 -0.6463844856 2.5663801773 0.6460441403 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:-1.8061,-1.8835,-.1029;-1.138,-1.5521,.5437;-2.5135,-2.2627,.4331;1.1972,1.5,-.5039;.9354,-.9746,1.2172;-1.1718,1.4116,-.2686;-2.4667,.5916,-1.1221;-2.3093,.5924,-2.0742;2.5422,-1.1565,.351;2.4703,-.2839,-.0987;-2.2915,-.3323,-.8284;3.278,-1.0629,.9682;.0517,-.7458,1.575;-.0987,.1673,1.2593;2.1031,1.3006,-.827;2.0245,1.2389,-1.7869;-.4004,1.7134,.2681;-.6464,2.5664,.646; 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 CONF17 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 30 287.3338993532 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) -0.0135795298 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987064 0.000000 0.965072 1.552122 0.000000 4.541870 3.983170 5.366951 0.000000 3.175641 2.255231 3.764131 3.025619 0.000000 3.359757 3.073250 3.974021 2.382285 3.513160 0.000000 2.757079 3.022573 3.250772 3.825098 4.415867 1.754334 0.000000 3.204666 3.581168 3.805244 3.947795 4.880332 2.285912 0.965079 0.000000 4.431935 3.706356 5.175882 3.097883 1.834413 4.557752 5.505900 5.698918 0.000000 4.565777 3.878226 5.388515 2.228763 2.136509 4.021059 5.117419 5.245513 0.984295 0.000000 1.780013 2.168278 2.316688 3.953913 3.874322 2.146722 0.985130 1.551595 5.043316 4.817646 0.000000 5.260106 4.463218 5.938584 3.614625 2.357438 5.239670 6.333140 6.573808 0.964956 1.548425 5.897572 0.000000 2.749670 1.768831 3.191301 3.267627 0.980494 3.090322 3.924889 4.547698 2.805247 2.977325 3.381952 3.298192 0.000000 2.996068 2.132695 3.523946 2.562049 1.541091 2.243763 3.385038 4.022428 3.090524 2.940644 3.068635 3.605551 0.977720 0.000000 5.093617 4.530052 5.966351 0.982313 3.273958 3.324080 4.633930 4.639706 2.760015 1.782078 4.688196 3.192053 3.763718 3.238027 0.000000 5.221016 4.818986 6.146737 1.548776 3.887188 3.542838 4.586097 4.391219 3.252133 2.316769 4.692064 3.802627 4.374131 3.864616 0.965055 0.000000 3.879639 3.359119 4.505713 1.787053 3.148124 0.986997 2.731425 3.222878 4.111187 3.516341 2.993910 4.661405 2.821356 1.861214 2.763526 3.213713 0.000000 4.659131 4.148996 5.181785 2.420374 3.920075 1.563969 3.215517 3.749884 4.910588 4.288675 3.644540 5.355047 3.510094 2.536113 3.366294 3.849025 0.964864 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:1.9345,1.6495,-.5723;1.1719,1.6083,.053;2.5979,2.1933,-.1301;-1.2325,-1.5653,-.0591;-1.003,1.378,.6032;1.0915,-1.4383,.4488;2.5344,-1.0394,-.466;2.4924,-1.407,-1.3573;-2.4775,1.2401,-.4793;-2.4146,.2602,-.5467;2.3915,-.0708,-.5751;-3.2866,1.4079,.0189;-.1869,1.2891,1.1395;-.0653,.3224,1.2209;-2.0768,-1.4896,-.5555;-1.8797,-1.8072,-1.4452;.2419,-1.4929,.9481;.3795,-2.1366,1.6535; 1.8648268 1.1549361 0.8642133 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= 2.42D-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 -458.882298015825 -458.893986062946 -0.011688047120 -458.894040508061 -0.000054445115 -458.894050994597 -0.000010486536 -458.894056994054 -0.000005999458 -458.894057036278 -0.000000042223 -458.894057042301 -0.000000006023 -458.894057042594 -0.000000000292 -458.894057043 8 4.572508216611e+02 -1.660058701661e+03 4.565855510915e+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. PT458.200S Fri Sep 30 02:57:34 2022 -19.12918 -19.12433 -19.12421 -19.12208 -19.12153 -19.11347 -1.02556 -1.01591 -1.01192 -1.00483 -1.00232 -0.99123 -0.54203 -0.53429 -0.53080 -0.52903 -0.52535 -0.51798 -0.43646 -0.41724 -0.40459 -0.40039 -0.38851 -0.37187 -0.32975 -0.32529 -0.32361 -0.32324 -0.32150 -0.31597 0.00879 0.04371 0.05291 0.06973 0.07923 0.10400 0.10736 0.11961 0.12261 0.14129 0.14894 0.15704 0.16000 0.16863 0.17183 0.17576 0.19035 0.19495 0.21113 0.22286 0.22867 0.23394 0.23947 0.25377 0.25650 0.26960 0.27115 0.27714 0.28243 0.29182 0.30226 0.34443 0.36214 0.38259 0.40887 0.41773 0.47109 0.48264 0.48816 0.49735 0.50694 0.51705 0.52538 0.54199 0.54601 0.54878 0.57230 0.57827 0.60916 0.62854 0.65864 0.67871 0.69295 0.70262 0.70796 0.72249 0.73273 0.74838 0.75435 0.77535 0.78790 0.80318 0.80942 0.82466 0.83756 0.84185 0.86078 0.86672 0.88552 0.89740 0.91022 0.92169 0.92638 0.93187 0.95661 0.96839 0.98522 0.99108 1.02053 1.02724 1.03011 1.04105 1.04323 1.05642 1.06314 1.06813 1.08885 1.09215 1.10488 1.11292 1.12514 1.12893 1.13325 1.14548 1.15857 1.18833 1.21624 1.23305 1.24194 1.26447 1.27030 1.30307 1.31686 1.32247 1.33758 1.36216 1.38466 1.40243 1.41148 1.44267 1.47415 1.48961 1.52125 1.52735 1.53938 1.55065 1.57030 1.58615 1.59985 1.60735 1.63346 1.64172 1.66081 1.72492 1.74190 1.78190 1.81263 1.87489 1.90175 1.94163 2.04930 2.09389 2.15792 2.18764 2.21852 2.22443 2.32090 2.34653 2.69553 2.70850 2.72553 2.73332 2.74207 2.74617 2.75663 2.79954 2.81787 2.84520 2.86613 2.94349 3.04822 3.07906 3.12801 3.13887 3.15409 3.18620 3.21008 3.23896 3.25080 3.27733 3.28025 3.29254 3.30317 3.32411 3.32982 3.37998 3.39965 3.41088 3.43544 3.44359 3.45981 3.46721 3.49237 3.49730 3.51114 3.52329 3.53323 3.56372 3.59347 3.62731 3.76592 3.77105 3.77974 3.79517 3.83602 3.95451 3.99893 4.02270 4.02376 4.02739 4.04085 4.13789 4.16451 4.19234 4.19766 4.20717 4.21623 4.26833 4.28979 4.29924 4.31297 4.32041 4.34979 4.37371 4.62688 4.63244 4.63652 4.65136 4.65505 4.76415 4.82081 4.84048 4.84925 4.86108 4.88594 4.89327 5.02338 5.03269 5.04875 5.05415 5.05866 5.13092 5.14108 5.14672 5.16947 5.18625 5.20616 5.24976 5.26497 5.27000 5.28430 5.29620 5.31508 5.32850 5.35120 5.36488 5.37321 5.37914 5.38484 5.39295 5.42011 5.43692 5.44239 5.46233 5.48131 5.54536 5.57180 5.58367 5.58427 5.59521 5.59904 5.61091 5.62011 5.64713 5.69004 5.70757 5.71777 5.75376 5.76720 5.78856 5.80540 5.85897 5.88173 5.93234 6.92311 6.92962 6.95448 6.97953 6.98477 6.99990 7.00241 7.01350 7.04472 7.06500 7.07414 7.14445 14.35517 14.36554 14.37191 14.37351 14.38228 14.38584 14.39201 14.39384 14.39731 14.40169 14.41664 14.42753 14.44617 14.45295 14.46741 14.46967 14.47430 14.50857 14.66668 14.67054 14.67216 14.67820 14.68105 14.69486 15.05748 15.06007 15.06443 15.06465 15.06999 15.08624 49.99999 50.00267 50.00957 50.01382 50.03371 50.06671 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 -0.810890 0.504694 0.297670 0.488664 0.439395 0.490203 -0.783799 0.290284 -0.797689 0.501858 0.491896 0.292739 -0.864662 0.429323 -0.787166 0.291986 -0.774754 0.300246 -0.00000 0.7860 -3.7257 -0.2831 3.8182 -38.7564 -37.9962 -38.0680 0.2685 -1.5189 3.5185 -0.4829 0.2774 0.2055 0.2685 -1.5189 3.5185 -18.1501 -15.7206 -7.0941 16.5371 31.1955 4.1046 4.5405 -31.4564 4.9152 -1.4485 -833.4885 -478.0524 -164.6288 -0.4706 -37.2222 7.5235 1.5634 2.1443 -1.6292 -206.9310 -164.7154 -96.0336 47.5534 5.1680 -2.5697 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES20 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.894057 RMSD=8.121e-09 Dipole=-0.3191976,1.2857728,-0.708195 Quadrupole=-0.6790995,-1.5597592,2.2388587,0.9129633,0.7716594,-1.6950807 PG=C01 [X(H12O6)] 0 -1.806095457 -1.883531972 -0.1028584472 0 -1.1379634979 -1.5521201728 0.5437182433 0 -2.5134590992 -2.2626553689 0.4331133719 0 1.1971656424 1.4999849171 -0.5038832974 0 0.9354226623 -0.9746107016 1.2172311868 0 -1.171822053 1.4116477382 -0.2685630791 0 -2.4667238806 0.5916033749 -1.1220532076 0 -2.3093296035 0.5924350544 -2.0742105635 0 2.5421774017 -1.1565091628 0.3510202181 0 2.470303434 -0.283933213 -0.0987380531 0 -2.2915208431 -0.3322760643 -0.8284023492 0 3.2780080122 -1.062927687 0.968220777 0 0.0516506689 -0.7458139123 1.5749557725 0 -0.0986691304 0.1672503457 1.2592751934 0 2.1031342637 1.3005698577 -0.8269813848 0 2.0245291785 1.2388867699 -1.7868502533 0 -0.4003680205 1.7134041938 0.2680610998 0 -0.6463844856 2.5663801773 0.6460441403