Gaussian 16 GINC-CIBELES2-056 LAMSABHI Optimization 8h2O-solo CONF3 gas EM64L-G16RevC.01 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 40 40 272 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(H16O8)] C1[X(H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 127.99519999999998 0 1 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3292,1.5876,-1.3215;1.4209,1.6426,-.3442;1.8728,2.2835,-1.6935;-1.4146,-1.6425,-.3638;-1.5966,.3915,-1.582;1.3556,1.4008,1.3685;1.9772,1.7955,1.9824;-1.3764,-1.4011,1.3496;-1.4899,-.403,1.4196;1.4679,.4026,1.4391;-2.0064,-1.7966,1.9544;-1.3092,-1.5864,-1.3395;-1.8473,-2.2818,-1.72;-1.5221,1.3347,-1.3799;-.5868,1.5417,-1.5313;-1.5369,1.1789,1.3413;-.6319,1.4666,1.532;-1.6516,1.3541,.3792;1.5421,-1.3341,-1.3606;.6087,-1.54,-1.5245;1.6204,-.3909,-1.5612;1.516,-1.1791,1.3602;.6085,-1.4671,1.538;1.645,-1.3541,.3999; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083810/Gau-21988.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083810/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/gas/CONF3/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 8h2O-solo CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 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 -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 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 4 4 5 6 6 6 8 8 8 9 10 12 12 14 14 16 16 19 19 19 22 22 2 3 15 6 8 12 14 7 10 17 9 11 23 16 22 13 20 15 18 17 18 20 21 24 23 24 0.9831 0.9582 1.9281 1.7309 1.7308 0.983 0.9675 0.9587 1.007 1.9952 1.007 0.9587 1.9949 1.5845 1.5844 0.9581 1.9274 0.9698 1.7639 0.9686 0.9847 0.9698 0.9674 1.7637 0.9686 0.9846 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 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 A36 2 2 3 2 2 2 7 7 10 4 4 4 9 9 11 4 4 13 5 5 15 1 9 9 17 6 14 20 20 21 12 10 10 23 8 19 1 1 1 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 14 14 14 15 16 16 16 17 18 19 19 19 20 22 22 22 23 24 3 15 15 7 10 17 10 17 17 9 11 23 11 23 23 13 20 20 15 18 18 14 17 18 18 16 16 21 24 24 19 23 24 24 22 22 107.0014 101.6686 122.6044 123.4799 101.7491 96.5534 106.9134 125.4345 97.9335 101.8001 123.5387 96.3633 106.921 97.9541 125.4929 107.0109 101.732 122.5639 104.4616 102.3246 102.9584 161.1677 105.0213 103.2603 104.38 154.7877 164.558 104.4695 102.8518 102.3108 161.1982 105.0285 103.2955 104.4115 154.8293 164.5666 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|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 1 8 8 6 1 8 8 6 2 4 9 10 2 4 9 10 6 12 16 22 6 12 16 22 4 1 5 5 4 1 5 5 -1 -1 -1 -1 -2 -2 -2 -2 166.5762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.5701 173.2701 171.8483 178.3401 181.5184 185.0549 178.3843 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 3 3 15 15 15 2 3 2 2 7 7 17 17 9 9 11 11 23 23 2 7 10 4 4 11 11 23 23 4 9 11 4 13 5 18 5 15 9 18 9 17 21 24 20 21 10 24 10 23 1 1 1 1 1 1 1 1 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 8 8 8 8 8 8 8 8 8 12 12 14 14 14 14 16 16 16 16 19 19 19 19 22 22 22 22 6 6 6 6 6 6 15 15 22 22 22 22 22 22 12 12 12 12 12 12 17 17 17 16 16 16 16 16 16 23 23 23 20 20 15 15 18 18 17 17 18 18 20 20 24 24 23 23 24 24 7 10 17 7 10 17 14 14 23 24 23 24 23 24 13 20 13 20 13 20 16 16 16 17 18 17 18 17 18 22 22 22 19 19 1 1 16 16 6 6 14 14 12 12 22 22 8 8 19 19 -15.3564 -134.2836 127.1128 -146.4932 94.5796 -4.024 -39.25 -158.3617 -103.6222 4.3186 125.5216 -126.5376 -6.2343 101.7065 -134.2556 94.5672 -15.2656 -146.4428 127.1408 -4.0364 58.4723 -161.7765 -44.4104 -103.5156 4.376 125.5216 -126.5868 -6.315 101.5767 58.6534 -44.2522 -161.6772 -39.0933 -158.2474 -68.65 37.941 50.3107 -57.9038 44.6091 -63.6896 -44.4373 65.154 -68.8364 37.7063 -57.8947 50.2914 44.4429 -63.9086 -44.3797 65.2428 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|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 280 A 272 A 416 280 509.6048778812 24 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= 272 RedAO= T EigKep= 3.36D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 19 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00324 0.00642 0.00659 0.00748 0.00784 0.01007 0.01365 0.01406 0.01586 0.01833 0.01886 0.02742 0.02993 0.03410 0.03447 0.03888 0.04330 0.04482 0.04530 0.04702 0.04825 0.05192 0.05376 0.05545 0.06271 0.06474 0.06700 0.06965 0.07575 0.07658 0.07813 0.08427 0.08643 0.08888 0.09467 0.10838 0.10870 0.11005 0.12017 0.12118 0.12387 0.12957 0.14174 0.14688 0.17391 0.18134 0.20274 0.20318 0.45080 0.45509 0.45592 0.48507 0.48907 0.49596 0.50519 0.51134 0.52159 0.53647 0.53997 0.54463 0.55759 0.55871 0.55918 0.58107 1.67397 -1.74001129e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 1.85951 1.81734 3.64091 3.36493 3.36487 1.85952 1.83597 1.81749 1.89907 3.69030 1.89908 1.81748 3.69011 3.07651 3.07654 1.81734 3.64072 1.83704 3.40310 1.83781 1.85982 1.83704 1.83598 3.40318 1.83781 1.85982 1.87106 1.82655 2.17661 2.17860 1.79211 1.68304 1.87244 2.17308 1.67377 1.79213 2.17873 1.68281 1.87244 1.67378 2.17313 1.87107 1.82645 2.17636 1.83231 1.80478 1.80111 2.79334 1.88730 1.81167 1.82027 2.73237 2.84489 1.83228 1.80091 1.80469 2.79363 1.88731 1.81168 1.82026 2.73256 2.84480 2.84320 2.84280 2.99566 2.95388 3.10969 3.16896 3.26488 3.12220 -0.20200 -2.31582 2.28485 -2.58372 1.58565 -0.09687 -0.58832 -2.74512 -1.81354 0.08134 2.13614 -2.25216 -0.12446 1.77043 -2.31626 1.58558 -0.20238 -2.58372 2.28443 -0.09692 1.06847 -2.75740 -0.73824 -1.81357 0.08132 2.13594 -2.25235 -0.12471 1.77018 1.06889 -0.73781 -2.75699 -0.58819 -2.74470 -1.31732 0.56791 0.80876 -1.09716 0.77344 -1.14691 -0.77259 1.20245 -1.31727 0.56778 -1.09677 0.80902 0.77299 -1.14737 -0.77290 1.20214 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 -0.00000 -0.00003 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00042 0.00047 0.00047 -0.00002 -0.00001 0.00004 0.00009 -0.00080 0.00010 0.00004 -0.00075 -0.00005 -0.00002 0.00002 -0.00035 0.00003 0.00062 0.00007 -0.00005 0.00003 -0.00001 0.00056 0.00007 -0.00004 -0.00003 0.00026 0.00004 0.00029 -0.00001 0.00004 -0.00030 -0.00031 0.00035 -0.00003 0.00025 0.00011 -0.00031 0.00036 -0.00032 -0.00004 0.00032 0.00013 0.00003 0.00000 0.00030 -0.00036 -0.00067 -0.00026 -0.00014 0.00030 0.00017 0.00007 0.00034 0.00003 -0.00040 -0.00071 -0.00024 -0.00014 0.00029 0.00019 -0.00021 -0.00031 0.00022 0.00038 0.00020 -0.00029 -0.00032 -0.00006 0.00008 0.00027 -0.00008 -0.00012 0.00007 -0.00028 0.00032 0.00007 -0.00008 -0.00048 -0.00021 -0.00062 0.00004 -0.00036 0.00048 0.00012 0.00024 -0.00012 0.00011 -0.00025 0.00086 0.00106 0.00081 -0.00012 -0.00052 -0.00020 -0.00060 0.00008 -0.00033 0.00079 0.00076 0.00100 0.00022 -0.00015 -0.00024 -0.00012 0.00098 0.00085 -0.00087 -0.00026 -0.00057 -0.00145 -0.00024 -0.00006 0.00084 0.00104 -0.00079 -0.00019 -0.00054 -0.00145 -0.00000 -0.00000 0.00024 0.00006 0.00008 -0.00000 0.00001 -0.00000 0.00001 0.00007 0.00001 -0.00000 0.00008 -0.00005 -0.00006 -0.00000 0.00023 -0.00000 0.00019 -0.00000 -0.00002 -0.00002 -0.00000 0.00019 -0.00000 -0.00002 -0.00001 -0.00008 -0.00004 0.00001 0.00000 -0.00006 0.00003 -0.00011 0.00018 0.00001 -0.00000 -0.00004 0.00004 0.00017 -0.00011 0.00000 -0.00004 -0.00002 0.00001 0.00001 -0.00000 -0.00003 -0.00010 -0.00011 0.00003 0.00010 0.00003 -0.00003 0.00001 0.00002 -0.00004 -0.00010 -0.00012 0.00003 0.00010 0.00004 0.00008 0.00008 -0.00004 -0.00011 -0.00009 0.00003 0.00013 0.00007 0.00012 0.00007 -0.00011 0.00022 0.00017 -0.00001 -0.00011 0.00001 0.00011 0.00005 0.00004 -0.00002 0.00006 0.00001 0.00010 0.00016 0.00017 0.00023 -0.00008 -0.00001 0.00006 -0.00010 0.00004 0.00010 0.00004 0.00005 -0.00001 0.00008 0.00002 0.00003 0.00000 -0.00014 -0.00010 -0.00004 0.00012 0.00013 0.00029 0.00027 -0.00011 0.00004 -0.00027 -0.00042 0.00014 0.00016 0.00025 0.00023 -0.00009 0.00007 -0.00027 -0.00042 -0.00002 0.00002 -0.00019 0.00053 0.00054 -0.00002 -0.00000 0.00004 0.00010 -0.00074 0.00010 0.00004 -0.00067 -0.00010 -0.00008 0.00002 -0.00013 0.00002 0.00081 0.00006 -0.00007 0.00002 -0.00001 0.00076 0.00006 -0.00006 -0.00004 0.00018 -0.00000 0.00031 -0.00001 -0.00002 -0.00026 -0.00041 0.00053 -0.00002 0.00024 0.00008 -0.00027 0.00054 -0.00043 -0.00003 0.00028 0.00011 0.00004 0.00001 0.00030 -0.00039 -0.00077 -0.00037 -0.00011 0.00041 0.00021 0.00004 0.00035 0.00005 -0.00044 -0.00081 -0.00036 -0.00011 0.00038 0.00022 -0.00012 -0.00024 0.00018 0.00027 0.00011 -0.00026 -0.00019 0.00001 0.00020 0.00034 -0.00019 0.00010 0.00024 -0.00029 0.00021 0.00008 0.00003 -0.00043 -0.00017 -0.00064 0.00011 -0.00036 0.00058 0.00028 0.00041 0.00012 0.00003 -0.00027 0.00091 0.00095 0.00085 -0.00002 -0.00048 -0.00015 -0.00061 0.00015 -0.00031 0.00082 0.00076 0.00087 0.00013 -0.00019 -0.00012 0.00001 0.00127 0.00113 -0.00098 -0.00022 -0.00084 -0.00187 -0.00009 0.00010 0.00110 0.00127 -0.00088 -0.00012 -0.00081 -0.00188 1.85949 1.81736 3.64072 3.36546 3.36541 1.85950 1.83597 1.81752 1.89917 3.68956 1.89918 1.81752 3.68945 3.07641 3.07647 1.81736 3.64060 1.83706 3.40391 1.83787 1.85976 1.83706 1.83597 3.40394 1.83787 1.85976 1.87102 1.82673 2.17660 2.17890 1.79210 1.68302 1.87217 2.17266 1.67430 1.79211 2.17897 1.68289 1.87216 1.67432 2.17269 1.87103 1.82673 2.17647 1.83235 1.80479 1.80141 2.79296 1.88653 1.81130 1.82016 2.73278 2.84510 1.83232 1.80126 1.80473 2.79319 1.88650 1.81132 1.82015 2.73294 2.84502 2.84307 2.84256 2.99585 2.95415 3.10980 3.16870 3.26470 3.12220 -0.20180 -2.31548 2.28466 -2.58362 1.58589 -0.09715 -0.58811 -2.74503 -1.81351 0.08091 2.13596 -2.25280 -0.12435 1.77007 -2.31568 1.58586 -0.20197 -2.58361 2.28446 -0.09718 1.06938 -2.75645 -0.73739 -1.81359 0.08084 2.13579 -2.25297 -0.12456 1.76988 1.06971 -0.73705 -2.75612 -0.58807 -2.74489 -1.31744 0.56792 0.81003 -1.09604 0.77246 -1.14713 -0.77343 1.20058 -1.31736 0.56787 -1.09567 0.81029 0.77211 -1.14748 -0.77372 1.20027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000012 0.001630 0.000465 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.714908e-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 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 4 4 5 6 6 6 8 8 8 9 10 12 12 14 14 16 16 19 19 19 22 22 2 3 15 6 8 12 14 7 10 17 9 11 23 16 22 13 20 15 18 17 18 20 21 24 23 24 0.984 0.9617 1.9267 1.7806 1.7806 0.984 0.9716 0.9618 1.0049 1.9528 1.005 0.9618 1.9527 1.628 1.628 0.9617 1.9266 0.9721 1.8008 0.9725 0.9842 0.9721 0.9716 1.8009 0.9725 0.9842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 2 2 2 7 7 10 4 4 4 9 9 11 4 4 13 5 5 15 1 9 9 17 6 14 20 20 21 12 10 10 23 8 19 1 1 1 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 14 14 14 15 16 16 16 17 18 19 19 19 20 22 22 22 23 24 3 15 15 7 10 17 10 17 17 9 11 23 11 23 23 13 20 20 15 18 18 14 17 18 18 16 16 21 24 24 19 23 24 24 22 22 107.204 104.6538 124.7103 124.8243 102.6805 96.4311 107.2828 124.5081 95.9002 102.6816 124.832 96.4181 107.2827 95.9004 124.511 107.2043 104.648 124.6965 104.9839 103.4064 103.1962 160.0468 108.1344 103.801 104.2937 156.5534 163.0003 104.9822 103.1843 103.4008 160.0632 108.1347 103.8014 104.2933 156.564 162.9948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 1 8 8 6 1 8 8 2 4 9 10 2 4 9 6 12 16 22 6 12 16 4 1 5 5 4 1 5 -1 -1 -1 -1 -2 -2 -2 162.9031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 162.8804 171.6389 169.2446 178.1723 181.568 187.0639 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3 3 3 15 15 15 2 3 2 2 7 7 17 17 9 9 11 11 23 23 2 7 10 4 4 11 11 23 23 4 9 11 4 13 5 18 5 15 9 18 9 17 21 24 20 21 10 24 10 1 1 1 1 1 1 1 1 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 8 8 8 8 8 8 8 8 8 12 12 14 14 14 14 16 16 16 16 19 19 19 19 22 22 22 6 6 6 6 6 6 15 15 22 22 22 22 22 22 12 12 12 12 12 12 17 17 17 16 16 16 16 16 16 23 23 23 20 20 15 15 18 18 17 17 18 18 20 20 24 24 23 23 24 7 10 17 7 10 17 14 14 23 24 23 24 23 24 13 20 13 20 13 20 16 16 16 17 18 17 18 17 18 22 22 22 19 19 1 1 16 16 6 6 14 14 12 12 22 22 8 8 19 -11.574 -132.6867 130.9122 -148.0362 90.8511 -5.55 -33.7084 -157.2836 -103.9084 4.6607 122.3916 -129.0393 -7.1308 101.4383 -132.7119 90.847 -11.5954 -148.0365 130.8882 -5.5529 61.2187 -157.9874 -42.298 -103.91 4.6594 122.3802 -129.0504 -7.1455 101.424 61.2429 -42.2733 -157.9639 -33.7008 -157.2599 -75.477 32.5391 46.3383 -62.8629 44.315 -65.7131 -44.266 68.8954 -75.4741 32.5311 -62.8403 46.3533 44.2893 -65.7393 -44.2842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0234575068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3292,1.5876,-1.3215;1.4209,1.6426,-.3442;1.8728,2.2835,-1.6935;-1.4146,-1.6425,-.3638;-1.5966,.3915,-1.582;1.3556,1.4008,1.3685;1.9772,1.7955,1.9824;-1.3764,-1.4011,1.3496;-1.4899,-.403,1.4195;1.4679,.4026,1.4391;-2.0064,-1.7966,1.9544;-1.3092,-1.5864,-1.3395;-1.8473,-2.2818,-1.72;-1.5221,1.3347,-1.3799;-.5868,1.5417,-1.5314;-1.5369,1.1789,1.3413;-.6318,1.4666,1.532;-1.6516,1.3541,.3792;1.5421,-1.3341,-1.3606;.6087,-1.54,-1.5245;1.6204,-.3909,-1.5611;1.516,-1.1791,1.3602;.6085,-1.4671,1.538;1.645,-1.3541,.3999; 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0.9574639 0.8756975 0.8429768 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 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= 272 RedAO= T EigKep= 3.85D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 8.80346113e-04 2.21366280e-01 -1.12319608e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.003006534 -0.003717411 -0.001508795 0.001015164 0.001352062 0.002130623 0.002053562 0.002390834 -0.001695663 -0.001112120 -0.001350052 0.002152444 -0.000008045 -0.003789750 -0.001673701 -0.003109207 0.000894262 -0.000976399 0.001846574 0.001751571 0.002109537 0.003144330 -0.000900475 -0.000932988 -0.001229657 0.000634284 0.001006806 0.001217905 -0.000616957 0.001022987 -0.001874297 -0.001754178 0.002075235 0.003109632 0.003769606 -0.001485846 -0.002085421 -0.002452160 -0.001752354 -0.002308897 0.001499469 0.001321521 0.003309626 0.000553202 -0.001361795 -0.001326771 -0.000477385 0.001031855 0.003220743 0.001951995 0.000516931 -0.000376166 0.001534703 -0.000902727 0.002310179 -0.001513508 0.001369169 -0.003314375 -0.000551304 -0.001437525 0.000023064 0.003813414 -0.001679996 0.001332058 0.000486786 0.001095888 -0.003232786 -0.001964224 0.000479044 0.000401441 -0.001544785 -0.000904251 0.003813414 0.001918345 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.809957677290 -611.809958572792 -0.000000895503 -611.809958536565 0.000000036227 -611.809958616737 -0.000000080171 -611.809958617053 -0.000000000317 -611.809958617227 -0.000000000174 -611.809958617249 -0.000000000022 -611.809958617 7 6.098349033187e+02 -2.463601976306e+03 7.337346697366e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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) PT6083.200S Thu May 4 15:20:43 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.723411 0.387033 0.303179 0.387227 0.328423 -0.782147 0.311400 -0.782450 0.427805 0.427837 0.311594 -0.723593 0.303235 -0.634220 0.338874 -0.677184 0.334816 0.385468 -0.634235 0.338942 0.328473 -0.677828 0.335012 0.385750 -0.00000 -19.14915 -19.14915 -19.14318 -19.14317 -19.11545 -19.11545 -19.11264 -19.11263 -1.04393 -1.04033 -1.03064 -1.02623 -1.01029 -1.00702 -0.99656 -0.99331 -0.57037 -0.56894 -0.55211 -0.55208 -0.52848 -0.52798 -0.52352 -0.52170 -0.45578 -0.43230 -0.43176 -0.40900 -0.40352 -0.38958 -0.38663 -0.36432 -0.34647 -0.34609 -0.34090 -0.33848 -0.32248 -0.31846 -0.30615 -0.30421 -0.00969 0.01381 0.02902 0.04169 0.06961 0.07389 0.09432 0.10248 0.10650 0.10944 0.12031 0.13496 0.13784 0.15573 0.15885 0.16449 0.16797 0.16811 0.17636 0.18703 0.21303 0.21355 0.22318 0.22496 0.22995 0.23037 0.23296 0.24461 0.24789 0.25126 0.25362 0.25409 0.25867 0.26989 0.27173 0.27864 0.28857 0.29423 0.30573 0.32399 0.34918 0.38215 0.40276 0.41585 0.44184 0.44394 0.47887 0.50218 0.51430 0.51641 0.52982 0.54103 0.55150 0.56176 0.56282 0.56921 0.57418 0.58690 0.60620 0.62490 0.63284 0.66612 0.67474 0.68783 0.90010 0.91363 0.93820 0.94611 0.95256 0.96914 0.97490 0.98542 0.98888 1.01535 1.01555 1.02370 1.03376 1.03437 1.04614 1.05192 1.06360 1.07619 1.08286 1.08545 1.09475 1.09626 1.10023 1.19255 1.20584 1.22993 1.24177 1.26449 1.26797 1.29372 1.29472 1.32258 1.32379 1.34051 1.35708 1.36511 1.39336 1.41543 1.41985 1.44998 1.46052 1.46504 1.47624 1.48186 1.51026 1.51496 1.54839 1.57410 1.57521 1.59258 1.60822 1.61832 1.65286 1.68280 1.70680 1.71366 1.72635 1.74746 1.75409 1.75833 1.80176 1.80293 1.81494 1.83973 2.01433 2.01950 2.03205 2.03625 2.13493 2.19204 2.20157 2.23245 2.25869 2.28463 2.30847 2.31009 2.33892 2.35083 2.41567 2.44862 2.48622 2.48808 2.50676 2.51907 2.60731 2.62666 2.64494 2.66535 2.67222 2.73202 2.74168 2.76326 2.80807 2.80908 2.84432 2.88621 3.04344 3.05308 3.06568 3.07440 3.10698 3.11351 3.12181 3.13270 3.13480 3.13525 3.16680 3.16696 3.16834 3.19738 3.21537 3.21938 3.27520 3.29148 3.30893 3.31463 3.33183 3.34888 3.35358 3.38333 3.64030 3.66676 3.68741 3.69495 3.72127 3.72977 3.76458 3.76946 3.87551 3.89522 3.91086 3.91136 3.92409 3.92420 3.93759 3.94244 4.97543 4.99384 5.00501 5.00715 5.02227 5.02804 5.02896 5.09449 5.36475 5.37845 5.39422 5.40966 5.41420 5.43833 5.49805 5.53440 5.63310 5.63535 5.65334 5.65800 5.67463 5.69138 5.69264 5.75218 49.89528 49.89596 49.90784 49.91759 49.93031 49.93828 49.95667 49.96499 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.714700 0.370277 0.310520 0.370291 0.335257 -0.763791 0.314501 -0.763809 0.418659 0.418665 0.314515 -0.714720 0.310522 -0.640337 0.336080 -0.672995 0.337816 0.368718 -0.640396 0.336114 0.335280 -0.673040 0.337848 0.368725 -0.00000 -8.91859200e-05 1.93403729e-01 -1.95958523e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 0.4916 -0.0005 0.4916 -27.9771 -50.9758 -73.3837 -0.0047 -5.2299 -0.0052 22.8018 -0.1969 -22.6049 -0.0047 -5.2299 -0.0052 -0.0059 7.9238 -0.0019 0.0030 -1.6601 -0.0062 -0.0013 2.4811 0.0002 4.5760 -478.5016 -636.6365 -758.7576 0.0167 -28.8143 -0.0701 -0.0638 -26.2556 0.0164 -109.9446 -233.3255 -287.1143 -0.0278 -21.2275 -0.0137 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8099586 2.876E-9 1.854E-5 -1.7250349,1.8714321,-0.1463971,17.227402,-0.0045305,0.1213769 C01 [X(H16O8)] -0.0011709 -0.000104 0.1934003 0.000010103 -0.000019998 -0.000001623 -0.000006459 0.000002498 -0.000007552 0.000003469 0.000005841 -0.000004629 0.000000022 -0.000002636 -0.000011711 -0.000002867 -0.000009237 -0.000002752 -0.000020475 0.000024839 -0.000013350 0.000006292 -0.000007245 0.000019923 0.000023091 -0.000021420 -0.000012866 -0.000012867 0.000023227 0.000003905 0.000011454 -0.000024782 0.000004582 -0.000006517 0.000006057 0.000018757 -0.000004854 0.000020387 0.000003258 -0.000004972 -0.000005129 -0.000004545 0.000007866 -0.000000595 -0.000024459 -0.000007605 0.000014765 -0.000005302 -0.000025085 0.000056107 0.000006075 0.000017739 -0.000016485 -0.000012641 -0.000007934 -0.000044196 0.000041795 -0.000010312 0.000002734 -0.000021776 0.000010148 -0.000016605 -0.000009235 0.000002981 0.000007817 -0.000003259 0.000024522 -0.000056905 0.000005827 -0.000016064 0.000016836 -0.000008490 0.000008323 0.000044124 0.000040072 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3692,1.6226,-1.3243;1.4844,1.7153,-.3514;1.9312,2.2822,-1.7414;-1.4794,-1.7147,-.3735;-1.5302,.3071,-1.5959;1.3893,1.4457,1.4061;1.98,1.8395,2.0549;-1.4091,-1.4465,1.3854;-1.506,-.449,1.4605;1.485,.4482,1.4818;-2.0088,-1.8408,2.0256;-1.3507,-1.6212,-1.3446;-1.9066,-2.2807,-1.77;-1.466,1.2587,-1.4107;-.5356,1.4852,-1.5787;-1.4685,1.1744,1.3451;-.5597,1.4699,1.5259;-1.5925,1.3444,.3836;1.4854,-1.2572,-1.3911;.5574,-1.4835,-1.5721;1.5522,-.3055,-1.5745;1.4491,-1.1752,1.3645;.5379,-1.4708,1.5322;1.5867,-1.3444,.4048; Gaussian 16 GINC-CIBELES2-056 LAMSABHI Optimization 8h2O-solo CONF3 gas EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3692,1.6226,-1.3243;1.4844,1.7153,-.3514;1.9312,2.2822,-1.7414;-1.4794,-1.7147,-.3735;-1.5302,.3071,-1.5959;1.3893,1.4457,1.4061;1.98,1.8395,2.0549;-1.4091,-1.4465,1.3854;-1.506,-.449,1.4605;1.485,.4482,1.4818;-2.0088,-1.8408,2.0256;-1.3507,-1.6212,-1.3446;-1.9066,-2.2807,-1.77;-1.466,1.2587,-1.4107;-.5356,1.4852,-1.5787;-1.4685,1.1744,1.3451;-.5597,1.4699,1.5259;-1.5925,1.3444,.3836;1.4854,-1.2572,-1.3911;.5574,-1.4835,-1.5721;1.5522,-.3055,-1.5745;1.4491,-1.1752,1.3645;.5379,-1.4708,1.5322;1.5867,-1.3444,.4048; Optimization 8h2O-solo CONF3 gas 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 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/gas/CONF3/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 4 4 5 6 6 6 8 8 8 9 10 12 12 14 14 16 16 19 19 19 22 22 2 3 15 6 8 12 14 7 10 17 9 11 23 16 22 13 20 15 18 17 18 20 21 24 23 24 0.984 0.9617 1.9267 1.7806 1.7806 0.984 0.9716 0.9618 1.0049 1.9528 1.005 0.9618 1.9527 1.628 1.628 0.9617 1.9266 0.9721 1.8008 0.9725 0.9842 0.9721 0.9716 1.8009 0.9725 0.9842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 2 2 2 7 7 10 4 4 4 9 9 11 4 4 13 5 5 15 1 9 9 17 6 14 20 20 21 12 10 10 23 8 19 1 1 1 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 14 14 14 15 16 16 16 17 18 19 19 19 20 22 22 22 23 24 3 15 15 7 10 17 10 17 17 9 11 23 11 23 23 13 20 20 15 18 18 14 17 18 18 16 16 21 24 24 19 23 24 24 22 22 107.204 104.6538 124.7103 124.8243 102.6805 96.4311 107.2828 124.5081 95.9002 102.6816 124.832 96.4181 107.2827 95.9004 124.511 107.2043 104.648 124.6965 104.9839 103.4064 103.1962 160.0468 108.1344 103.801 104.2937 156.5534 163.0003 104.9822 103.1843 103.4008 160.0632 108.1347 103.8014 104.2933 156.564 162.9948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 1 8 8 6 1 8 8 6 2 4 9 10 2 4 9 10 6 12 16 22 6 12 16 22 4 1 5 5 4 1 5 5 -1 -1 -1 -1 -2 -2 -2 -2 162.9031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 162.8804 171.6389 169.2446 178.1723 181.568 187.0639 178.8888 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 3 3 15 15 15 2 3 2 2 7 7 17 17 9 9 11 11 23 23 2 7 10 4 4 11 11 23 23 4 9 11 4 13 5 18 5 15 9 18 9 17 21 24 20 21 10 24 10 23 1 1 1 1 1 1 1 1 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 8 8 8 8 8 8 8 8 8 12 12 14 14 14 14 16 16 16 16 19 19 19 19 22 22 22 22 6 6 6 6 6 6 15 15 22 22 22 22 22 22 12 12 12 12 12 12 17 17 17 16 16 16 16 16 16 23 23 23 20 20 15 15 18 18 17 17 18 18 20 20 24 24 23 23 24 24 7 10 17 7 10 17 14 14 23 24 23 24 23 24 13 20 13 20 13 20 16 16 16 17 18 17 18 17 18 22 22 22 19 19 1 1 16 16 6 6 14 14 12 12 22 22 8 8 19 19 -11.574 -132.6867 130.9122 -148.0362 90.8511 -5.55 -33.7084 -157.2836 -103.9084 4.6607 122.3916 -129.0393 -7.1308 101.4383 -132.7119 90.847 -11.5954 -148.0365 130.8882 -5.5529 61.2187 -157.9874 -42.298 -103.91 4.6594 122.3802 -129.0504 -7.1455 101.424 61.2429 -42.2733 -157.9639 -33.7008 -157.2599 -75.477 32.5391 46.3383 -62.8629 44.315 -65.7131 -44.266 68.8954 -75.4741 32.5311 -62.8403 46.3533 44.2893 -65.7393 -44.2842 68.8776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00050 0.00052 0.00073 0.00117 0.00124 0.00168 0.00192 0.00335 0.00389 0.00499 0.00563 0.00574 0.00741 0.00743 0.00849 0.00937 0.00967 0.01052 0.01070 0.01196 0.01270 0.01303 0.01404 0.01512 0.01575 0.01676 0.01712 0.01822 0.01887 0.01996 0.02087 0.02309 0.02315 0.02395 0.02793 0.02904 0.03091 0.03110 0.04221 0.04958 0.05204 0.05803 0.07043 0.08134 0.08150 0.09813 0.10873 0.11839 0.38585 0.38652 0.40666 0.43440 0.43602 0.45845 0.46268 0.46842 0.48786 0.48836 0.49308 0.50034 0.54070 0.54072 0.54159 0.54170 0.79421 Angle between quadratic step and forces= 74.46 degrees. 1 2 3 0.00119156 0.00000256 0.00000000 0.00000576 0.00000140 0.00000140 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 1.85951 1.81734 3.64091 3.36493 3.36487 1.85952 1.83597 1.81749 1.89907 3.69030 1.89908 1.81748 3.69011 3.07651 3.07654 1.81734 3.64072 1.83704 3.40310 1.83781 1.85982 1.83704 1.83598 3.40318 1.83781 1.85982 1.87106 1.82655 2.17661 2.17860 1.79211 1.68304 1.87244 2.17308 1.67377 1.79213 2.17873 1.68281 1.87244 1.67378 2.17313 1.87107 1.82645 2.17636 1.83231 1.80478 1.80111 2.79334 1.88730 1.81167 1.82027 2.73237 2.84489 1.83228 1.80091 1.80469 2.79363 1.88731 1.81168 1.82026 2.73256 2.84480 2.84320 2.84280 2.99566 2.95388 3.10969 3.16896 3.26488 3.12220 -0.20200 -2.31582 2.28485 -2.58372 1.58565 -0.09687 -0.58832 -2.74512 -1.81354 0.08134 2.13614 -2.25216 -0.12446 1.77043 -2.31626 1.58558 -0.20238 -2.58372 2.28443 -0.09692 1.06847 -2.75740 -0.73824 -1.81357 0.08132 2.13594 -2.25235 -0.12471 1.77018 1.06889 -0.73781 -2.75699 -0.58819 -2.74470 -1.31732 0.56791 0.80876 -1.09716 0.77344 -1.14691 -0.77259 1.20245 -1.31727 0.56778 -1.09677 0.80902 0.77299 -1.14737 -0.77290 1.20214 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 -0.00000 -0.00003 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00002 0.00176 0.00119 0.00125 -0.00009 0.00003 0.00004 0.00007 -0.00183 0.00006 0.00004 -0.00165 0.00037 0.00033 0.00002 0.00194 -0.00006 0.00223 0.00010 -0.00017 -0.00006 0.00002 0.00215 0.00010 -0.00016 -0.00007 -0.00026 -0.00005 0.00092 0.00041 -0.00051 -0.00017 -0.00172 0.00163 0.00039 0.00079 -0.00028 -0.00016 0.00163 -0.00177 -0.00007 -0.00016 0.00019 -0.00002 0.00007 0.00039 -0.00083 -0.00192 -0.00110 -0.00015 0.00238 -0.00026 0.00001 0.00059 0.00016 -0.00111 -0.00192 -0.00110 -0.00014 0.00219 -0.00016 -0.00014 -0.00026 -0.00007 -0.00041 -0.00023 0.00010 0.00053 0.00036 0.00235 0.00147 -0.00015 0.00253 0.00164 0.00002 -0.00326 -0.00287 0.00150 0.00028 -0.00004 -0.00126 0.00118 -0.00004 0.00190 0.00171 0.00272 0.00253 0.00026 0.00007 0.00335 0.00243 0.00277 0.00153 0.00030 0.00016 -0.00107 0.00144 0.00021 0.00293 0.00234 0.00202 -0.00341 -0.00329 0.00345 0.00365 0.00446 0.00433 -0.00390 -0.00186 -0.00475 -0.00732 0.00341 0.00380 0.00394 0.00420 -0.00345 -0.00140 -0.00443 -0.00702 -0.00008 0.00002 0.00176 0.00119 0.00125 -0.00009 0.00003 0.00004 0.00007 -0.00183 0.00006 0.00004 -0.00165 0.00037 0.00033 0.00002 0.00194 -0.00006 0.00223 0.00010 -0.00017 -0.00007 0.00002 0.00215 0.00010 -0.00016 -0.00007 -0.00026 -0.00005 0.00092 0.00041 -0.00051 -0.00017 -0.00172 0.00163 0.00039 0.00079 -0.00028 -0.00016 0.00163 -0.00177 -0.00007 -0.00016 0.00019 -0.00002 0.00007 0.00038 -0.00083 -0.00192 -0.00110 -0.00014 0.00238 -0.00026 0.00001 0.00059 0.00016 -0.00111 -0.00192 -0.00110 -0.00014 0.00219 -0.00016 -0.00014 -0.00026 -0.00007 -0.00041 -0.00023 0.00010 0.00053 0.00036 0.00235 0.00146 -0.00015 0.00253 0.00164 0.00002 -0.00327 -0.00287 0.00150 0.00028 -0.00004 -0.00126 0.00118 -0.00004 0.00190 0.00171 0.00272 0.00253 0.00026 0.00007 0.00335 0.00243 0.00277 0.00153 0.00030 0.00016 -0.00106 0.00144 0.00021 0.00293 0.00234 0.00202 -0.00341 -0.00329 0.00345 0.00365 0.00446 0.00433 -0.00390 -0.00186 -0.00475 -0.00733 0.00341 0.00380 0.00394 0.00420 -0.00345 -0.00140 -0.00443 -0.00702 1.85943 1.81736 3.64267 3.36612 3.36612 1.85943 1.83600 1.81752 1.89914 3.68846 1.89914 1.81752 3.68846 3.07688 3.07688 1.81736 3.64266 1.83698 3.40533 1.83791 1.85965 1.83698 1.83600 3.40533 1.83791 1.85965 1.87100 1.82629 2.17656 2.17952 1.79253 1.68253 1.87227 2.17135 1.67541 1.79253 2.17952 1.68253 1.87227 1.67540 2.17135 1.87100 1.82629 2.17656 1.83230 1.80485 1.80150 2.79252 1.88538 1.81057 1.82012 2.73475 2.84463 1.83230 1.80150 1.80484 2.79252 1.88538 1.81057 1.82012 2.73475 2.84464 2.84306 2.84254 2.99559 2.95346 3.10946 3.16906 3.26541 3.12256 -0.19965 -2.31436 2.28470 -2.58119 1.58729 -0.09684 -0.59159 -2.74799 -1.81205 0.08162 2.13609 -2.25342 -0.12328 1.77039 -2.31436 1.58729 -0.19965 -2.58119 2.28469 -0.09684 1.07182 -2.75497 -0.73547 -1.81205 0.08162 2.13610 -2.25342 -0.12327 1.77040 1.07182 -0.73547 -2.75497 -0.59160 -2.74800 -1.31388 0.57156 0.81322 -1.09283 0.76954 -1.14877 -0.77733 1.19512 -1.31386 0.57157 -1.09283 0.81322 0.76955 -1.14877 -0.77734 1.19512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000012 0.004443 0.001191 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.013702e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 508.2457820459 24 24 24 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) -0.0233374120 0.000000 0.984012 0.000000 0.961695 1.566183 0.000000 4.489561 4.533138 5.429404 0.000000 3.195442 3.552360 3.987920 2.363080 0.000000 2.736188 1.780645 3.301520 4.624321 4.339503 0.000000 3.440814 2.460015 3.822339 5.522409 5.291283 0.961772 0.000000 4.947809 4.624482 5.902331 1.780613 3.460840 4.024440 4.767811 0.000000 4.507059 4.112158 5.433785 2.228494 3.148602 3.460546 4.212194 1.004950 0.000000 3.044123 2.228504 3.735147 4.111970 4.310844 1.004945 1.584048 3.460547 3.122776 0.000000 5.884569 5.522568 6.834702 2.460062 4.237626 4.767798 5.427346 0.961772 1.584051 4.212179 0.000000 4.233297 4.489590 5.115181 0.984016 1.952862 4.947698 5.884457 2.736181 3.044129 4.506931 3.440855 0.000000 5.115197 5.429439 5.962335 1.566189 2.620826 5.902206 6.834564 3.301463 3.735185 5.433589 3.822349 0.961694 0.000000 2.859755 3.167840 3.563402 3.149071 0.971553 4.015183 4.921632 3.890911 3.340924 4.210923 4.659364 2.882945 3.584759 0.000000 1.926687 2.374791 2.597527 3.547134 1.541851 3.551857 4.433612 4.259489 3.730870 3.811161 5.120864 3.220067 4.012235 0.972117 0.000000 3.921600 3.448226 4.723484 3.361645 3.066789 2.871241 3.583018 2.621916 1.628018 3.044591 3.137976 3.881226 4.672653 2.757070 3.084646 0.000000 3.444967 2.786247 4.188060 3.820323 3.469754 1.952820 2.620412 3.040774 2.140522 2.286240 3.648308 4.291871 5.171427 3.080511 3.104706 0.972526 0.000000 3.430154 3.185119 4.220365 3.153381 2.235679 3.153777 3.974989 2.970861 2.093677 3.388231 3.607611 3.440925 4.228251 1.800841 2.233233 0.984176 1.545001 0.000000 2.882921 3.149060 3.584512 3.167784 3.403295 3.890937 4.659358 4.015334 4.211070 3.340957 4.921781 2.859726 3.563172 3.878190 3.411798 4.703722 4.486467 4.403523 0.000000 3.219967 3.547019 4.012012 2.374625 2.750419 4.259306 5.120668 3.551809 3.811091 3.730688 4.433584 1.926588 2.597291 3.411683 3.163521 4.436082 4.423561 4.055084 0.972122 0.000000 1.952803 2.362997 2.620568 3.552295 3.142684 3.460774 4.237521 4.339586 4.310923 3.148536 5.291364 3.195431 3.987804 3.403288 2.750514 4.454017 4.150211 4.055219 0.971556 1.541839 0.000000 3.881213 3.361652 4.672529 3.447951 4.453916 2.621927 3.138000 2.871197 3.044556 1.628037 3.582962 3.921403 4.723120 4.703565 4.436155 3.746187 3.325372 4.069623 2.757094 3.084450 3.066728 0.000000 4.291797 3.820313 5.171288 2.785868 4.150007 3.040776 3.648360 1.952724 2.286158 2.140546 2.620350 3.444655 4.187601 4.486209 4.423541 3.325316 3.138796 3.712498 3.080461 3.104403 3.469621 0.972529 0.000000 3.440930 3.153390 4.228084 3.184974 4.055224 2.970880 3.607604 3.153878 3.388336 2.093697 3.975072 3.430071 4.220086 4.403482 4.055233 4.069742 3.712683 4.163759 1.800887 2.233119 2.235649 0.984172 1.544996 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0935,-1.341,.3141;-2.2464,-.369,.3028;-2.9492,-1.7621,.4378;2.2461,-.3698,-.3027;.9512,-1.592,1.251;-2.0059,1.3892,.1558;-2.7127,2.0338,.0564;2.0064,1.3885,-.1565;1.4177,1.4642,.6544;-1.4172,1.4643,-.6552;2.7134,2.033,-.0575;2.093,-1.3418,-.3135;2.9486,-1.7632,-.4372;.2717,-1.4074,1.9203;-.5743,-1.5819,1.4744;.3146,1.3484,1.8462;-.5627,1.5228,1.4646;.3,.3878,2.06;-.2722,-1.4084,-1.9196;.5738,-1.5828,-1.4734;-.9518,-1.5923,-1.2501;-.3141,1.3474,-1.8469;.5633,1.5216,-1.4653;-.2999,.3867,-2.0603; 0.9574639 0.8756975 0.8429768 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= 272 RedAO= T EigKep= 3.85D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.809958617249 -611.809958617 1 6.098349105499e+02 -2.463601969550e+03 7.337346557490e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7321 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700369293. 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= 37128 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.24D-14 1.33D-09 XBig12= 3.55D+01 1.61D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.24D-14 1.33D-09 XBig12= 2.20D+00 3.10D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.78D-02 2.01D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 5.01D-05 1.29D-03. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 7.38D-08 3.25D-05. 46 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 6.39D-11 8.77D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 4.27D-14 2.46D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 409 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.791 -0.000 70.850 -1.904 -0.000 65.873 87.457 -0.001 83.299 -2.320 -0.001 77.035 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3043S Thu May 4 15:27:04 2023 -19.14915 -19.14915 -19.14318 -19.14317 -19.11545 -19.11545 -19.11264 -19.11263 -1.04393 -1.04033 -1.03064 -1.02623 -1.01029 -1.00702 -0.99656 -0.99331 -0.57037 -0.56894 -0.55211 -0.55208 -0.52848 -0.52798 -0.52352 -0.52170 -0.45578 -0.43230 -0.43176 -0.40900 -0.40352 -0.38958 -0.38663 -0.36432 -0.34647 -0.34609 -0.34090 -0.33848 -0.32248 -0.31846 -0.30615 -0.30421 -0.00969 0.01381 0.02902 0.04169 0.06961 0.07389 0.09432 0.10248 0.10650 0.10944 0.12031 0.13496 0.13784 0.15573 0.15885 0.16449 0.16797 0.16811 0.17636 0.18703 0.21303 0.21355 0.22318 0.22496 0.22995 0.23037 0.23296 0.24461 0.24789 0.25126 0.25362 0.25409 0.25867 0.26989 0.27173 0.27864 0.28857 0.29423 0.30573 0.32399 0.34918 0.38215 0.40276 0.41585 0.44184 0.44394 0.47887 0.50218 0.51430 0.51641 0.52982 0.54103 0.55150 0.56176 0.56282 0.56921 0.57418 0.58690 0.60620 0.62490 0.63284 0.66612 0.67474 0.68783 0.90010 0.91363 0.93820 0.94611 0.95256 0.96914 0.97490 0.98542 0.98888 1.01535 1.01555 1.02370 1.03376 1.03437 1.04614 1.05192 1.06360 1.07619 1.08286 1.08545 1.09475 1.09626 1.10023 1.19255 1.20584 1.22993 1.24177 1.26449 1.26797 1.29372 1.29472 1.32258 1.32379 1.34051 1.35708 1.36511 1.39336 1.41543 1.41985 1.44998 1.46052 1.46504 1.47624 1.48186 1.51026 1.51496 1.54839 1.57410 1.57521 1.59258 1.60822 1.61832 1.65286 1.68280 1.70680 1.71366 1.72635 1.74746 1.75409 1.75833 1.80176 1.80293 1.81494 1.83973 2.01433 2.01950 2.03205 2.03625 2.13493 2.19204 2.20157 2.23245 2.25869 2.28463 2.30847 2.31009 2.33892 2.35083 2.41567 2.44862 2.48622 2.48808 2.50676 2.51907 2.60731 2.62666 2.64494 2.66535 2.67222 2.73202 2.74168 2.76326 2.80807 2.80908 2.84432 2.88621 3.04344 3.05308 3.06568 3.07440 3.10698 3.11351 3.12181 3.13270 3.13480 3.13525 3.16680 3.16696 3.16834 3.19738 3.21537 3.21938 3.27520 3.29148 3.30893 3.31463 3.33183 3.34888 3.35358 3.38333 3.64030 3.66676 3.68741 3.69495 3.72127 3.72977 3.76458 3.76946 3.87551 3.89522 3.91086 3.91136 3.92409 3.92420 3.93759 3.94244 4.97543 4.99384 5.00501 5.00715 5.02227 5.02804 5.02896 5.09449 5.36475 5.37845 5.39422 5.40966 5.41420 5.43833 5.49805 5.53440 5.63310 5.63535 5.65334 5.65800 5.67463 5.69138 5.69264 5.75218 49.89528 49.89596 49.90784 49.91759 49.93031 49.93828 49.95667 49.96499 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.714700 0.370277 0.310520 0.370291 0.335257 -0.763791 0.314501 -0.763809 0.418659 0.418665 0.314515 -0.714720 0.310522 -0.640337 0.336080 -0.672995 0.337816 0.368718 -0.640396 0.336114 0.335280 -0.673040 0.337848 0.368725 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 6 8 12 14 16 19 22 O O O O O O O O -0.033903 -0.030625 -0.030635 -0.033907 0.031000 0.033539 0.030998 0.033533 -0.00000 -8.91975480e-05 1.93403921e-01 -1.95955673e-04 7.37909717e+01 -3.44258405e-04 7.08495295e+01 -1.90388163e+00 -4.13350821e-04 6.58726449e+01 -5.1058 -3.4643 -0.0005 0.0004 0.0007 2.1528 72.3405 75.1019 79.3542 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8099586 1.723E-9 1.854E-5 0.2039421 0.2219795 -611.5879791 -611.5870349 -611.6490631 -1.7250349,1.8714336,-0.1463988,17.2274038,-0.0045302,0.1213767 C01 [X(H16O8)] -0.0011709 -0.000104 0.1934005 -0.6768007 0.0752097 -0.011142 0.0706465 -0.6580083 0.0156492 0.0207226 0.0638381 -0.8364397 0.2515878 -0.035635 -0.0048591 -0.0307819 0.2605917 -0.0686869 -0.0131073 -0.0866754 0.8236602 0.2621662 -0.0691753 0.0051744 -0.0684331 0.2472814 0.0048682 -0.0343221 -0.0366765 0.30307 0.2515019 -0.0368432 -0.0032297 -0.0317508 0.2604281 0.0678143 0.0050101 0.0857402 0.8239391 0.2622879 0.0644892 0.0368529 0.0242383 0.5515527 -0.0282174 0.0366882 -0.0416011 0.3024031 -0.6786331 -0.0238654 0.0911295 -0.0714156 -1.0257597 -0.0439864 0.0966733 0.0229386 -0.7410063 0.2551499 -0.0167541 -0.058436 0.028883 0.2906216 0.0419483 -0.0578515 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AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3692,1.6226,-1.3243;1.4844,1.7153,-.3514;1.9312,2.2822,-1.7414;-1.4794,-1.7147,-.3735;-1.5302,.3071,-1.5959;1.3893,1.4457,1.4061;1.98,1.8395,2.0549;-1.4091,-1.4465,1.3854;-1.506,-.449,1.4605;1.485,.4482,1.4818;-2.0088,-1.8408,2.0256;-1.3507,-1.6212,-1.3446;-1.9066,-2.2807,-1.77;-1.466,1.2587,-1.4107;-.5356,1.4852,-1.5787;-1.4685,1.1744,1.3451;-.5597,1.4699,1.5259;-1.5925,1.3444,.3836;1.4854,-1.2572,-1.3911;.5574,-1.4835,-1.5721;1.5522,-.3055,-1.5745;1.4491,-1.1752,1.3645;.5379,-1.4708,1.5322;1.5867,-1.3444,.4048; Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3692,1.6226,-1.3243;1.4844,1.7153,-.3514;1.9312,2.2822,-1.7414;-1.4794,-1.7147,-.3735;-1.5302,.3071,-1.5959;1.3893,1.4457,1.4061;1.98,1.8395,2.0549;-1.4091,-1.4465,1.3854;-1.506,-.449,1.4605;1.485,.4482,1.4818;-2.0088,-1.8408,2.0256;-1.3507,-1.6212,-1.3446;-1.9066,-2.2807,-1.77;-1.466,1.2587,-1.4107;-.5356,1.4852,-1.5787;-1.4685,1.1744,1.3451;-.5597,1.4699,1.5259;-1.5925,1.3444,.3836;1.4854,-1.2572,-1.3911;.5574,-1.4835,-1.5721;1.5522,-.3055,-1.5745;1.4491,-1.1752,1.3645;.5379,-1.4708,1.5322;1.5867,-1.3444,.4048; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-solo CONF3 gas 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 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 508.2457820459 24 24 24 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) -0.0233374120 0.000000 0.984012 0.000000 0.961695 1.566183 0.000000 4.489561 4.533138 5.429404 0.000000 3.195442 3.552360 3.987920 2.363080 0.000000 2.736188 1.780645 3.301520 4.624321 4.339503 0.000000 3.440814 2.460015 3.822339 5.522409 5.291283 0.961772 0.000000 4.947809 4.624482 5.902331 1.780613 3.460840 4.024440 4.767811 0.000000 4.507059 4.112158 5.433785 2.228494 3.148602 3.460546 4.212194 1.004950 0.000000 3.044123 2.228504 3.735147 4.111970 4.310844 1.004945 1.584048 3.460547 3.122776 0.000000 5.884569 5.522568 6.834702 2.460062 4.237626 4.767798 5.427346 0.961772 1.584051 4.212179 0.000000 4.233297 4.489590 5.115181 0.984016 1.952862 4.947698 5.884457 2.736181 3.044129 4.506931 3.440855 0.000000 5.115197 5.429439 5.962335 1.566189 2.620826 5.902206 6.834564 3.301463 3.735185 5.433589 3.822349 0.961694 0.000000 2.859755 3.167840 3.563402 3.149071 0.971553 4.015183 4.921632 3.890911 3.340924 4.210923 4.659364 2.882945 3.584759 0.000000 1.926687 2.374791 2.597527 3.547134 1.541851 3.551857 4.433612 4.259489 3.730870 3.811161 5.120864 3.220067 4.012235 0.972117 0.000000 3.921600 3.448226 4.723484 3.361645 3.066789 2.871241 3.583018 2.621916 1.628018 3.044591 3.137976 3.881226 4.672653 2.757070 3.084646 0.000000 3.444967 2.786247 4.188060 3.820323 3.469754 1.952820 2.620412 3.040774 2.140522 2.286240 3.648308 4.291871 5.171427 3.080511 3.104706 0.972526 0.000000 3.430154 3.185119 4.220365 3.153381 2.235679 3.153777 3.974989 2.970861 2.093677 3.388231 3.607611 3.440925 4.228251 1.800841 2.233233 0.984176 1.545001 0.000000 2.882921 3.149060 3.584512 3.167784 3.403295 3.890937 4.659358 4.015334 4.211070 3.340957 4.921781 2.859726 3.563172 3.878190 3.411798 4.703722 4.486467 4.403523 0.000000 3.219967 3.547019 4.012012 2.374625 2.750419 4.259306 5.120668 3.551809 3.811091 3.730688 4.433584 1.926588 2.597291 3.411683 3.163521 4.436082 4.423561 4.055084 0.972122 0.000000 1.952803 2.362997 2.620568 3.552295 3.142684 3.460774 4.237521 4.339586 4.310923 3.148536 5.291364 3.195431 3.987804 3.403288 2.750514 4.454017 4.150211 4.055219 0.971556 1.541839 0.000000 3.881213 3.361652 4.672529 3.447951 4.453916 2.621927 3.138000 2.871197 3.044556 1.628037 3.582962 3.921403 4.723120 4.703565 4.436155 3.746187 3.325372 4.069623 2.757094 3.084450 3.066728 0.000000 4.291797 3.820313 5.171288 2.785868 4.150007 3.040776 3.648360 1.952724 2.286158 2.140546 2.620350 3.444655 4.187601 4.486209 4.423541 3.325316 3.138796 3.712498 3.080461 3.104403 3.469621 0.972529 0.000000 3.440930 3.153390 4.228084 3.184974 4.055224 2.970880 3.607604 3.153878 3.388336 2.093697 3.975072 3.430071 4.220086 4.403482 4.055233 4.069742 3.712683 4.163759 1.800887 2.233119 2.235649 0.984172 1.544996 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0935,-1.341,.3141;-2.2464,-.369,.3028;-2.9492,-1.7621,.4378;2.2461,-.3698,-.3027;.9512,-1.592,1.251;-2.0059,1.3892,.1558;-2.7127,2.0338,.0564;2.0064,1.3885,-.1565;1.4177,1.4642,.6544;-1.4172,1.4643,-.6552;2.7134,2.033,-.0575;2.093,-1.3418,-.3135;2.9486,-1.7632,-.4372;.2717,-1.4074,1.9203;-.5743,-1.5819,1.4744;.3146,1.3484,1.8462;-.5627,1.5228,1.4646;.3,.3878,2.06;-.2722,-1.4084,-1.9196;.5738,-1.5828,-1.4734;-.9518,-1.5923,-1.2501;-.3141,1.3474,-1.8469;.5633,1.5216,-1.4653;-.2999,.3867,-2.0603; 0.9574639 0.8756975 0.8429768 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= 272 RedAO= T EigKep= 3.85D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.809958617230 -611.809958617 1 6.098348998654e+02 -2.463601966019e+03 7.337346629022e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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. PT42.600S Thu May 4 15:27:10 2023 -19.14915 -19.14915 -19.14318 -19.14317 -19.11545 -19.11545 -19.11264 -19.11263 -1.04393 -1.04033 -1.03064 -1.02623 -1.01029 -1.00702 -0.99656 -0.99331 -0.57037 -0.56894 -0.55211 -0.55208 -0.52848 -0.52798 -0.52352 -0.52170 -0.45578 -0.43230 -0.43176 -0.40900 -0.40352 -0.38958 -0.38663 -0.36432 -0.34647 -0.34609 -0.34090 -0.33848 -0.32248 -0.31846 -0.30615 -0.30421 -0.00969 0.01381 0.02902 0.04169 0.06961 0.07389 0.09432 0.10248 0.10650 0.10944 0.12031 0.13496 0.13784 0.15573 0.15885 0.16449 0.16797 0.16811 0.17636 0.18703 0.21303 0.21355 0.22318 0.22496 0.22995 0.23037 0.23296 0.24461 0.24789 0.25126 0.25362 0.25409 0.25867 0.26989 0.27173 0.27864 0.28857 0.29423 0.30573 0.32399 0.34918 0.38215 0.40276 0.41585 0.44184 0.44394 0.47887 0.50218 0.51430 0.51641 0.52982 0.54103 0.55150 0.56176 0.56282 0.56921 0.57418 0.58690 0.60620 0.62490 0.63284 0.66612 0.67474 0.68783 0.90010 0.91363 0.93820 0.94611 0.95256 0.96914 0.97490 0.98542 0.98888 1.01535 1.01555 1.02370 1.03376 1.03437 1.04614 1.05192 1.06360 1.07619 1.08286 1.08545 1.09475 1.09626 1.10023 1.19255 1.20584 1.22993 1.24177 1.26449 1.26797 1.29372 1.29472 1.32258 1.32379 1.34051 1.35708 1.36511 1.39336 1.41543 1.41985 1.44998 1.46052 1.46504 1.47624 1.48186 1.51026 1.51496 1.54839 1.57410 1.57521 1.59258 1.60822 1.61832 1.65286 1.68280 1.70680 1.71366 1.72635 1.74746 1.75409 1.75833 1.80176 1.80293 1.81494 1.83973 2.01433 2.01950 2.03205 2.03625 2.13493 2.19204 2.20157 2.23245 2.25869 2.28463 2.30847 2.31009 2.33892 2.35083 2.41567 2.44862 2.48622 2.48808 2.50676 2.51907 2.60731 2.62666 2.64494 2.66535 2.67222 2.73202 2.74168 2.76326 2.80807 2.80908 2.84432 2.88621 3.04344 3.05308 3.06568 3.07440 3.10698 3.11351 3.12181 3.13270 3.13480 3.13525 3.16680 3.16696 3.16834 3.19738 3.21537 3.21938 3.27520 3.29148 3.30893 3.31463 3.33183 3.34888 3.35358 3.38333 3.64030 3.66676 3.68741 3.69495 3.72127 3.72977 3.76458 3.76946 3.87551 3.89522 3.91086 3.91136 3.92409 3.92420 3.93759 3.94244 4.97543 4.99384 5.00501 5.00715 5.02227 5.02804 5.02896 5.09449 5.36475 5.37845 5.39422 5.40966 5.41420 5.43833 5.49805 5.53440 5.63310 5.63535 5.65334 5.65800 5.67463 5.69138 5.69264 5.75218 49.89528 49.89596 49.90784 49.91759 49.93031 49.93828 49.95667 49.96499 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.714700 0.370277 0.310519 0.370291 0.335257 -0.763791 0.314501 -0.763809 0.418659 0.418665 0.314515 -0.714720 0.310522 -0.640337 0.336080 -0.672995 0.337816 0.368718 -0.640396 0.336114 0.335280 -0.673040 0.337848 0.368725 -0.00000 -0.0002 0.4916 -0.0005 0.4916 -27.9771 -50.9758 -73.3837 -0.0047 -5.2299 -0.0052 22.8018 -0.1969 -22.6049 -0.0047 -5.2299 -0.0052 -0.0059 7.9238 -0.0019 0.0030 -1.6601 -0.0062 -0.0013 2.4811 0.0002 4.5760 -478.5017 -636.6366 -758.7576 0.0167 -28.8143 -0.0701 -0.0638 -26.2556 0.0164 -109.9447 -233.3255 -287.1143 -0.0278 -21.2275 -0.0136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-056 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8099586 RMSD=2.053e-09 Dipole=-0.0011709,-0.0001041,0.1934001 Quadrupole=-1.7250349,1.8714319,-0.146397,17.2274005,-0.0045307,0.121377 PG=C01 [X(H16O8)] 0 1.3692237152 1.622585462 -1.3242887828 0 1.4844035997 1.7152636403 -0.3514459892 0 1.9312314662 2.2821648507 -1.741373095 0 -1.4794499728 -1.7146670498 -0.3735207518 0 -1.5301794883 0.3070787898 -1.5958612354 0 1.3892520918 1.4456868668 1.4061012757 0 1.979953114 1.8395038104 2.0549351839 0 -1.4091461386 -1.4464851243 1.3853763068 0 -1.5059913794 -0.4490379226 1.4605084844 0 1.4850401255 0.4481849102 1.4817862821 0 -2.0088422231 -1.8408138691 2.0255902504 0 -1.3507259521 -1.6212188396 -1.3445948378 0 -1.9065565747 -2.2807293977 -1.7699810841 0 -1.4659645279 1.2586633042 -1.4107154485 0 -0.5356456533 1.4851753337 -1.5786760995 0 -1.4684973477 1.1744491625 1.3450673424 0 -0.5597404178 1.4698599437 1.5258984032 0 -1.5924593629 1.3443784161 0.3836313336 0 1.4853582993 -1.2572200372 -1.3911196887 0 0.5574201214 -1.4834987809 -1.5720880894 0 1.5521561007 -0.3054650319 -1.5744836118 0 1.4491328182 -1.1752263991 1.3645167848 0 0.5378969215 -1.4707506081 1.5322277246 0 1.5866834476 -1.3443927544 0.4047998723 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3692,1.6226,-1.3243;1.4844,1.7153,-.3514;1.9312,2.2822,-1.7414;-1.4794,-1.7147,-.3735;-1.5302,.3071,-1.5959;1.3893,1.4457,1.4061;1.98,1.8395,2.0549;-1.4091,-1.4465,1.3854;-1.506,-.449,1.4605;1.485,.4482,1.4818;-2.0088,-1.8408,2.0256;-1.3507,-1.6212,-1.3446;-1.9066,-2.2807,-1.77;-1.466,1.2587,-1.4107;-.5356,1.4852,-1.5787;-1.4685,1.1744,1.3451;-.5597,1.4699,1.5259;-1.5925,1.3444,.3836;1.4854,-1.2572,-1.3911;.5574,-1.4835,-1.5721;1.5522,-.3055,-1.5745;1.4491,-1.1752,1.3645;.5379,-1.4708,1.5322;1.5867,-1.3444,.4048; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 8h2O-solo CONF3 gas 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 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 508.2457820459 24 24 24 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) -0.0233374120 0.000000 0.984012 0.000000 0.961695 1.566183 0.000000 4.489561 4.533138 5.429404 0.000000 3.195442 3.552360 3.987920 2.363080 0.000000 2.736188 1.780645 3.301520 4.624321 4.339503 0.000000 3.440814 2.460015 3.822339 5.522409 5.291283 0.961772 0.000000 4.947809 4.624482 5.902331 1.780613 3.460840 4.024440 4.767811 0.000000 4.507059 4.112158 5.433785 2.228494 3.148602 3.460546 4.212194 1.004950 0.000000 3.044123 2.228504 3.735147 4.111970 4.310844 1.004945 1.584048 3.460547 3.122776 0.000000 5.884569 5.522568 6.834702 2.460062 4.237626 4.767798 5.427346 0.961772 1.584051 4.212179 0.000000 4.233297 4.489590 5.115181 0.984016 1.952862 4.947698 5.884457 2.736181 3.044129 4.506931 3.440855 0.000000 5.115197 5.429439 5.962335 1.566189 2.620826 5.902206 6.834564 3.301463 3.735185 5.433589 3.822349 0.961694 0.000000 2.859755 3.167840 3.563402 3.149071 0.971553 4.015183 4.921632 3.890911 3.340924 4.210923 4.659364 2.882945 3.584759 0.000000 1.926687 2.374791 2.597527 3.547134 1.541851 3.551857 4.433612 4.259489 3.730870 3.811161 5.120864 3.220067 4.012235 0.972117 0.000000 3.921600 3.448226 4.723484 3.361645 3.066789 2.871241 3.583018 2.621916 1.628018 3.044591 3.137976 3.881226 4.672653 2.757070 3.084646 0.000000 3.444967 2.786247 4.188060 3.820323 3.469754 1.952820 2.620412 3.040774 2.140522 2.286240 3.648308 4.291871 5.171427 3.080511 3.104706 0.972526 0.000000 3.430154 3.185119 4.220365 3.153381 2.235679 3.153777 3.974989 2.970861 2.093677 3.388231 3.607611 3.440925 4.228251 1.800841 2.233233 0.984176 1.545001 0.000000 2.882921 3.149060 3.584512 3.167784 3.403295 3.890937 4.659358 4.015334 4.211070 3.340957 4.921781 2.859726 3.563172 3.878190 3.411798 4.703722 4.486467 4.403523 0.000000 3.219967 3.547019 4.012012 2.374625 2.750419 4.259306 5.120668 3.551809 3.811091 3.730688 4.433584 1.926588 2.597291 3.411683 3.163521 4.436082 4.423561 4.055084 0.972122 0.000000 1.952803 2.362997 2.620568 3.552295 3.142684 3.460774 4.237521 4.339586 4.310923 3.148536 5.291364 3.195431 3.987804 3.403288 2.750514 4.454017 4.150211 4.055219 0.971556 1.541839 0.000000 3.881213 3.361652 4.672529 3.447951 4.453916 2.621927 3.138000 2.871197 3.044556 1.628037 3.582962 3.921403 4.723120 4.703565 4.436155 3.746187 3.325372 4.069623 2.757094 3.084450 3.066728 0.000000 4.291797 3.820313 5.171288 2.785868 4.150007 3.040776 3.648360 1.952724 2.286158 2.140546 2.620350 3.444655 4.187601 4.486209 4.423541 3.325316 3.138796 3.712498 3.080461 3.104403 3.469621 0.972529 0.000000 3.440930 3.153390 4.228084 3.184974 4.055224 2.970880 3.607604 3.153878 3.388336 2.093697 3.975072 3.430071 4.220086 4.403482 4.055233 4.069742 3.712683 4.163759 1.800887 2.233119 2.235649 0.984172 1.544996 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0935,-1.341,.3141;-2.2464,-.369,.3028;-2.9492,-1.7621,.4378;2.2461,-.3698,-.3027;.9512,-1.592,1.251;-2.0059,1.3892,.1558;-2.7127,2.0338,.0564;2.0064,1.3885,-.1565;1.4177,1.4642,.6544;-1.4172,1.4643,-.6552;2.7134,2.033,-.0575;2.093,-1.3418,-.3135;2.9486,-1.7632,-.4372;.2717,-1.4074,1.9203;-.5743,-1.5819,1.4744;.3146,1.3484,1.8462;-.5627,1.5228,1.4646;.3,.3878,2.06;-.2722,-1.4084,-1.9196;.5738,-1.5828,-1.4734;-.9518,-1.5923,-1.2501;-.3141,1.3474,-1.8469;.5633,1.5216,-1.4653;-.2999,.3867,-2.0603; 0.9574639 0.8756975 0.8429768 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= 272 RedAO= T EigKep= 3.85D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.809958617230 -611.809958617 1 6.098348998654e+02 -2.463601966019e+03 7.337346629022e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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 7.2174 171.79 0.0010 0.000 40 41 0.69927 -611.544725512 2 Singlet-A 7.2728 170.48 0.0560 0.000 39 41 0.70023 3 Singlet-A 7.5940 163.27 0.0864 0.000 38 41 0.69200 40 43 -0.10297 4 Singlet-A 7.6822 161.39 0.0007 0.000 37 41 0.69240 39 43 0.10034 5 Singlet-A 7.8909 157.12 0.0049 0.000 35 42 0.12397 36 41 0.32782 40 42 0.59589 6 Singlet-A 7.9675 155.61 0.0033 0.000 35 41 0.17882 39 42 0.67229 7 Singlet-A 7.9855 155.26 0.0193 0.000 35 42 0.18823 36 41 0.55448 40 42 -0.36736 8 Singlet-A 8.0160 154.67 0.0314 0.000 35 41 0.60734 36 42 0.24965 39 42 -0.20075 9 Singlet-A 8.1445 152.23 0.0235 0.000 33 41 0.59391 34 42 0.21174 35 44 0.10003 36 43 -0.15008 38 42 0.21303 10 Singlet-A 8.1864 151.45 0.1283 0.000 33 42 0.22774 34 41 0.61088 35 43 -0.12301 37 42 -0.14859 40 43 -0.13022 11 Singlet-A 8.3090 149.22 0.0050 0.000 33 41 -0.19927 38 42 0.64961 40 44 0.12747 12 Singlet-A 8.3443 148.59 0.0024 0.000 38 41 0.11332 40 43 0.67508 13 Singlet-A 8.3891 147.79 0.0005 0.000 37 41 -0.10198 39 43 0.68758 14 Singlet-A 8.4205 147.24 0.0209 0.000 34 41 0.15796 37 42 0.66120 39 44 -0.14134 15 Singlet-A 8.7013 142.49 0.0217 0.000 38 43 0.68790 16 Singlet-A 8.7421 141.82 0.0009 0.000 32 41 -0.20050 35 42 0.13581 37 43 0.25330 38 42 -0.14824 40 44 0.57949 17 Singlet-A 8.7587 141.56 0.0029 0.000 32 41 0.39491 35 42 -0.17773 37 43 -0.38191 40 44 0.35614 18 Singlet-A 8.7739 141.31 0.0015 0.000 33 42 0.15584 33 44 0.11976 35 41 -0.28266 36 42 0.56565 39 44 -0.14774 19 Singlet-A 8.8036 140.83 0.0008 0.000 36 42 0.11207 37 42 0.14589 39 44 0.66443 20 Singlet-A 8.8364 140.31 0.0000 0.000 32 41 0.50759 37 43 0.44084 PT3035.300S Thu May 4 15:33:30 2023 -19.14915 -19.14915 -19.14318 -19.14317 -19.11545 -19.11545 -19.11264 -19.11263 -1.04393 -1.04033 -1.03064 -1.02623 -1.01029 -1.00702 -0.99656 -0.99331 -0.57037 -0.56894 -0.55211 -0.55208 -0.52848 -0.52798 -0.52352 -0.52170 -0.45578 -0.43230 -0.43176 -0.40900 -0.40352 -0.38958 -0.38663 -0.36432 -0.34647 -0.34609 -0.34090 -0.33848 -0.32248 -0.31846 -0.30615 -0.30421 -0.00969 0.01381 0.02902 0.04169 0.06961 0.07389 0.09432 0.10248 0.10650 0.10944 0.12031 0.13496 0.13784 0.15573 0.15885 0.16449 0.16797 0.16811 0.17636 0.18703 0.21303 0.21355 0.22318 0.22496 0.22995 0.23037 0.23296 0.24461 0.24789 0.25126 0.25362 0.25409 0.25867 0.26989 0.27173 0.27864 0.28857 0.29423 0.30573 0.32399 0.34918 0.38215 0.40276 0.41585 0.44184 0.44394 0.47887 0.50218 0.51430 0.51641 0.52982 0.54103 0.55150 0.56176 0.56282 0.56921 0.57418 0.58690 0.60620 0.62490 0.63284 0.66612 0.67474 0.68783 0.90010 0.91363 0.93820 0.94611 0.95256 0.96914 0.97490 0.98542 0.98888 1.01535 1.01555 1.02370 1.03376 1.03437 1.04614 1.05192 1.06360 1.07619 1.08286 1.08545 1.09475 1.09626 1.10023 1.19255 1.20584 1.22993 1.24177 1.26449 1.26797 1.29372 1.29472 1.32258 1.32379 1.34051 1.35708 1.36511 1.39336 1.41543 1.41985 1.44998 1.46052 1.46504 1.47624 1.48186 1.51026 1.51496 1.54839 1.57410 1.57521 1.59258 1.60822 1.61832 1.65286 1.68280 1.70680 1.71366 1.72635 1.74746 1.75409 1.75833 1.80176 1.80293 1.81494 1.83973 2.01433 2.01950 2.03205 2.03625 2.13493 2.19204 2.20157 2.23245 2.25869 2.28463 2.30847 2.31009 2.33892 2.35083 2.41567 2.44862 2.48622 2.48808 2.50676 2.51907 2.60731 2.62666 2.64494 2.66535 2.67222 2.73202 2.74168 2.76326 2.80807 2.80908 2.84432 2.88621 3.04344 3.05308 3.06568 3.07440 3.10698 3.11351 3.12181 3.13270 3.13480 3.13525 3.16680 3.16696 3.16834 3.19738 3.21537 3.21938 3.27520 3.29148 3.30893 3.31463 3.33183 3.34888 3.35358 3.38333 3.64030 3.66676 3.68741 3.69495 3.72127 3.72977 3.76458 3.76946 3.87551 3.89522 3.91086 3.91136 3.92409 3.92420 3.93759 3.94244 4.97543 4.99384 5.00501 5.00715 5.02227 5.02804 5.02896 5.09449 5.36475 5.37845 5.39422 5.40966 5.41420 5.43833 5.49805 5.53440 5.63310 5.63535 5.65334 5.65800 5.67463 5.69138 5.69264 5.75218 49.89528 49.89596 49.90784 49.91759 49.93031 49.93828 49.95667 49.96499 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.714700 0.370277 0.310519 0.370291 0.335257 -0.763791 0.314501 -0.763809 0.418659 0.418665 0.314515 -0.714720 0.310522 -0.640337 0.336080 -0.672995 0.337816 0.368718 -0.640396 0.336114 0.335280 -0.673040 0.337848 0.368725 -0.00000 -0.0002 0.4916 -0.0005 0.4916 -27.9771 -50.9758 -73.3837 -0.0047 -5.2299 -0.0052 22.8018 -0.1969 -22.6049 -0.0047 -5.2299 -0.0052 -0.0059 7.9238 -0.0019 0.0030 -1.6601 -0.0062 -0.0013 2.4811 0.0002 4.5760 -478.5017 -636.6366 -758.7576 0.0167 -28.8143 -0.0701 -0.0638 -26.2556 0.0164 -109.9447 -233.3255 -287.1143 -0.0278 -21.2275 -0.0136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-056 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8099586 RMSD=2.053e-09 PG=C01 [X(H16O8)] 0 1.3692237152 1.622585462 -1.3242887828 0 1.4844035997 1.7152636403 -0.3514459892 0 1.9312314662 2.2821648507 -1.741373095 0 -1.4794499728 -1.7146670498 -0.3735207518 0 -1.5301794883 0.3070787898 -1.5958612354 0 1.3892520918 1.4456868668 1.4061012757 0 1.979953114 1.8395038104 2.0549351839 0 -1.4091461386 -1.4464851243 1.3853763068 0 -1.5059913794 -0.4490379226 1.4605084844 0 1.4850401255 0.4481849102 1.4817862821 0 -2.0088422231 -1.8408138691 2.0255902504 0 -1.3507259521 -1.6212188396 -1.3445948378 0 -1.9065565747 -2.2807293977 -1.7699810841 0 -1.4659645279 1.2586633042 -1.4107154485 0 -0.5356456533 1.4851753337 -1.5786760995 0 -1.4684973477 1.1744491625 1.3450673424 0 -0.5597404178 1.4698599437 1.5258984032 0 -1.5924593629 1.3443784161 0.3836313336 0 1.4853582993 -1.2572200372 -1.3911196887 0 0.5574201214 -1.4834987809 -1.5720880894 0 1.5521561007 -0.3054650319 -1.5744836118 0 1.4491328182 -1.1752263991 1.3645167848 0 0.5378969215 -1.4707506081 1.5322277246 0 1.5866834476 -1.3443927544 0.4047998723 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3692,1.6226,-1.3243;1.4844,1.7153,-.3514;1.9312,2.2822,-1.7414;-1.4794,-1.7147,-.3735;-1.5302,.3071,-1.5959;1.3893,1.4457,1.4061;1.98,1.8395,2.0549;-1.4091,-1.4465,1.3854;-1.506,-.449,1.4605;1.485,.4482,1.4818;-2.0088,-1.8408,2.0256;-1.3507,-1.6212,-1.3446;-1.9066,-2.2807,-1.77;-1.466,1.2587,-1.4107;-.5356,1.4852,-1.5787;-1.4685,1.1744,1.3451;-.5597,1.4699,1.5259;-1.5925,1.3444,.3836;1.4854,-1.2572,-1.3911;.5574,-1.4835,-1.5721;1.5522,-.3055,-1.5745;1.4491,-1.1752,1.3645;.5379,-1.4708,1.5322;1.5867,-1.3444,.4048; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-solo CONF3 gas 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 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 504 A 456 A 456 640 504 40 40 508.2457820459 24 24 24 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) -0.0233374120 0.000000 0.984012 0.000000 0.961695 1.566183 0.000000 4.489561 4.533138 5.429404 0.000000 3.195442 3.552360 3.987920 2.363080 0.000000 2.736188 1.780645 3.301520 4.624321 4.339503 0.000000 3.440814 2.460015 3.822339 5.522409 5.291283 0.961772 0.000000 4.947809 4.624482 5.902331 1.780613 3.460840 4.024440 4.767811 0.000000 4.507059 4.112158 5.433785 2.228494 3.148602 3.460546 4.212194 1.004950 0.000000 3.044123 2.228504 3.735147 4.111970 4.310844 1.004945 1.584048 3.460547 3.122776 0.000000 5.884569 5.522568 6.834702 2.460062 4.237626 4.767798 5.427346 0.961772 1.584051 4.212179 0.000000 4.233297 4.489590 5.115181 0.984016 1.952862 4.947698 5.884457 2.736181 3.044129 4.506931 3.440855 0.000000 5.115197 5.429439 5.962335 1.566189 2.620826 5.902206 6.834564 3.301463 3.735185 5.433589 3.822349 0.961694 0.000000 2.859755 3.167840 3.563402 3.149071 0.971553 4.015183 4.921632 3.890911 3.340924 4.210923 4.659364 2.882945 3.584759 0.000000 1.926687 2.374791 2.597527 3.547134 1.541851 3.551857 4.433612 4.259489 3.730870 3.811161 5.120864 3.220067 4.012235 0.972117 0.000000 3.921600 3.448226 4.723484 3.361645 3.066789 2.871241 3.583018 2.621916 1.628018 3.044591 3.137976 3.881226 4.672653 2.757070 3.084646 0.000000 3.444967 2.786247 4.188060 3.820323 3.469754 1.952820 2.620412 3.040774 2.140522 2.286240 3.648308 4.291871 5.171427 3.080511 3.104706 0.972526 0.000000 3.430154 3.185119 4.220365 3.153381 2.235679 3.153777 3.974989 2.970861 2.093677 3.388231 3.607611 3.440925 4.228251 1.800841 2.233233 0.984176 1.545001 0.000000 2.882921 3.149060 3.584512 3.167784 3.403295 3.890937 4.659358 4.015334 4.211070 3.340957 4.921781 2.859726 3.563172 3.878190 3.411798 4.703722 4.486467 4.403523 0.000000 3.219967 3.547019 4.012012 2.374625 2.750419 4.259306 5.120668 3.551809 3.811091 3.730688 4.433584 1.926588 2.597291 3.411683 3.163521 4.436082 4.423561 4.055084 0.972122 0.000000 1.952803 2.362997 2.620568 3.552295 3.142684 3.460774 4.237521 4.339586 4.310923 3.148536 5.291364 3.195431 3.987804 3.403288 2.750514 4.454017 4.150211 4.055219 0.971556 1.541839 0.000000 3.881213 3.361652 4.672529 3.447951 4.453916 2.621927 3.138000 2.871197 3.044556 1.628037 3.582962 3.921403 4.723120 4.703565 4.436155 3.746187 3.325372 4.069623 2.757094 3.084450 3.066728 0.000000 4.291797 3.820313 5.171288 2.785868 4.150007 3.040776 3.648360 1.952724 2.286158 2.140546 2.620350 3.444655 4.187601 4.486209 4.423541 3.325316 3.138796 3.712498 3.080461 3.104403 3.469621 0.972529 0.000000 3.440930 3.153390 4.228084 3.184974 4.055224 2.970880 3.607604 3.153878 3.388336 2.093697 3.975072 3.430071 4.220086 4.403482 4.055233 4.069742 3.712683 4.163759 1.800887 2.233119 2.235649 0.984172 1.544996 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0935,-1.341,.3141;-2.2464,-.369,.3028;-2.9492,-1.7621,.4378;2.2461,-.3698,-.3027;.9512,-1.592,1.251;-2.0059,1.3892,.1558;-2.7127,2.0338,.0564;2.0064,1.3885,-.1565;1.4177,1.4642,.6544;-1.4172,1.4643,-.6552;2.7134,2.033,-.0575;2.093,-1.3418,-.3135;2.9486,-1.7632,-.4372;.2717,-1.4074,1.9203;-.5743,-1.5819,1.4744;.3146,1.3484,1.8462;-.5627,1.5228,1.4646;.3,.3878,2.06;-.2722,-1.4084,-1.9196;.5738,-1.5828,-1.4734;-.9518,-1.5923,-1.2501;-.3141,1.3474,-1.8469;.5633,1.5216,-1.4653;-.2999,.3867,-2.0603; 0.9574639 0.8756975 0.8429768 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= 456 RedAO= T EigKep= 2.38D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 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= 498 498 498 498 498 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.816356996712 -611.834511879386 -0.018154882674 -611.834636238188 -0.000124358802 -611.834718938837 -0.000082700648 -611.834732627452 -0.000013688615 -611.834733043288 -0.000000415836 -611.834733079309 -0.000000036021 -611.834733086513 -0.000000007204 -611.834733086560 -0.000000000047 -611.834733087 9 6.097671038023e+02 -2.463719150508e+03 7.338948689854e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415060442 LenY= 1414805922 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. PT927.300S Thu May 4 15:35:26 2023 -19.14704 -19.14704 -19.14090 -19.14090 -19.11453 -19.11453 -19.11217 -19.11216 -1.04095 -1.03730 -1.02769 -1.02319 -1.00802 -1.00469 -0.99435 -0.99097 -0.56722 -0.56573 -0.54891 -0.54889 -0.52641 -0.52588 -0.52146 -0.51947 -0.45439 -0.43051 -0.43050 -0.40756 -0.40304 -0.38910 -0.38670 -0.36445 -0.34489 -0.34475 -0.33935 -0.33685 -0.32169 -0.31792 -0.30614 -0.30422 -0.00965 0.01328 0.02896 0.04094 0.06864 0.07341 0.09444 0.10291 0.10716 0.10815 0.12042 0.13542 0.13722 0.15454 0.15842 0.16294 0.16675 0.16687 0.17394 0.18685 0.21049 0.21107 0.22014 0.22088 0.22616 0.22745 0.23010 0.24149 0.24628 0.24893 0.24916 0.25186 0.25753 0.26673 0.27089 0.27760 0.28714 0.29038 0.30141 0.31787 0.33656 0.36287 0.36333 0.40344 0.42782 0.43486 0.45085 0.46248 0.47284 0.47507 0.49567 0.49715 0.50704 0.51291 0.51337 0.52308 0.52814 0.53105 0.54979 0.56326 0.58440 0.58849 0.61171 0.61976 0.62580 0.63355 0.64425 0.64813 0.64937 0.67252 0.68920 0.69210 0.69508 0.69851 0.70989 0.75631 0.77860 0.79165 0.81696 0.81957 0.83383 0.83618 0.84562 0.85082 0.85385 0.86984 0.88216 0.88672 0.89364 0.90271 0.91180 0.92111 0.92163 0.92990 0.93873 0.95183 0.95400 0.96196 0.96453 0.96831 0.98176 0.98221 1.00163 1.00290 1.01073 1.02103 1.03207 1.04201 1.04477 1.04516 1.07162 1.07331 1.08349 1.09371 1.09825 1.10002 1.13551 1.14435 1.14947 1.15917 1.17339 1.17448 1.19512 1.19786 1.21178 1.22290 1.23620 1.25437 1.25856 1.26708 1.28392 1.30272 1.30591 1.31219 1.32692 1.35050 1.35953 1.37107 1.38443 1.39018 1.39991 1.42339 1.42679 1.42944 1.44046 1.45470 1.47456 1.47912 1.49203 1.50759 1.51644 1.53316 1.54910 1.56488 1.59097 1.59810 1.64461 1.64635 1.69230 1.71551 1.72292 1.74885 1.76337 1.77266 1.80359 1.84222 1.86414 1.88765 1.97399 1.98234 2.01582 2.02482 2.02675 2.04335 2.08978 2.11856 2.13210 2.15319 2.18422 2.21421 2.23924 2.26323 2.29842 2.30509 2.66461 2.68539 2.69220 2.72195 2.75050 2.75545 2.76766 2.77072 2.82147 2.83593 2.88027 2.88261 2.95748 2.96480 3.02277 3.02918 3.07309 3.10887 3.12498 3.16987 3.17355 3.19682 3.20737 3.23263 3.23556 3.26539 3.28697 3.30043 3.30091 3.31925 3.35227 3.35730 3.37817 3.38203 3.39997 3.40893 3.41639 3.42631 3.43167 3.43534 3.43631 3.44740 3.45643 3.46090 3.47925 3.48295 3.50028 3.50586 3.51346 3.52433 3.53009 3.54460 3.55591 3.56130 3.59420 3.60947 3.77706 3.78818 3.79474 3.82956 3.84366 3.91442 3.92096 3.98181 4.00053 4.00498 4.05409 4.06289 4.10243 4.11373 4.12389 4.15455 4.16567 4.19449 4.20104 4.22048 4.24678 4.26421 4.29226 4.30211 4.31265 4.31940 4.33852 4.35267 4.35961 4.37274 4.41138 4.41940 4.61742 4.62850 4.64119 4.64252 4.64697 4.72679 4.73460 4.78524 4.80839 4.81534 4.82512 4.85557 4.86740 4.87237 4.89913 4.90213 5.03923 5.04203 5.07982 5.08315 5.10577 5.11549 5.13873 5.16482 5.17183 5.18845 5.19174 5.19547 5.21878 5.24048 5.25491 5.26011 5.27481 5.28243 5.29411 5.29549 5.31197 5.31708 5.33157 5.34390 5.34839 5.35032 5.35576 5.36137 5.36939 5.38273 5.40925 5.44078 5.44082 5.44302 5.46868 5.48461 5.49807 5.51853 5.52322 5.52724 5.53613 5.55047 5.57720 5.57850 5.58464 5.59505 5.60943 5.62523 5.63309 5.63493 5.69539 5.70357 5.71029 5.71337 5.73958 5.74500 5.76992 5.77845 5.79398 5.79514 5.83355 5.83417 5.89246 5.90176 6.89590 6.89932 6.97292 6.97716 6.98027 6.99292 7.01053 7.01271 7.02785 7.03137 7.05991 7.07829 7.09247 7.11067 7.11937 7.18222 14.34442 14.34495 14.35025 14.35338 14.38926 14.39381 14.39755 14.39894 14.40714 14.41085 14.41292 14.41848 14.42808 14.43116 14.44595 14.44786 14.45271 14.45875 14.46095 14.47522 14.48394 14.48902 14.49540 14.50311 14.64730 14.66537 14.67094 14.67371 14.68828 14.70028 14.70247 14.70774 15.02108 15.02287 15.04422 15.04785 15.07943 15.08249 15.09560 15.09928 49.99140 50.00181 50.03649 50.03800 50.06285 50.07384 50.08390 50.09205 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.658877 0.389999 0.267824 0.390014 0.316440 -0.756757 0.268281 -0.756768 0.494681 0.494683 0.268287 -0.658902 0.267828 -0.636059 0.322037 -0.700603 0.313636 0.379394 -0.636177 0.322113 0.316498 -0.700620 0.313669 0.379377 -0.00000 -0.0002 0.4811 -0.0004 0.4811 -28.5988 -50.5507 -71.7181 -0.0044 -4.9429 -0.0049 21.6905 -0.2615 -21.4289 -0.0044 -4.9429 -0.0049 -0.0055 8.0581 -0.0016 0.0031 -1.6338 -0.0059 -0.0013 2.1857 -0.0001 4.4547 -486.0064 -635.6025 -742.8665 0.0173 -28.6854 -0.0690 -0.0591 -22.6872 0.0161 -110.4842 -232.6807 -281.0736 -0.0274 -20.3690 -0.0119 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-056 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8347331 RMSD=5.130e-09 Dipole=-0.0011688,-0.0000946,0.1892607 Quadrupole=-1.5930836,1.7874924,-0.1944088,16.3574685,-0.0036197,0.1152822 PG=C01 [X(H16O8)] 0 1.3692237152 1.622585462 -1.3242887828 0 1.4844035997 1.7152636403 -0.3514459892 0 1.9312314662 2.2821648507 -1.741373095 0 -1.4794499728 -1.7146670498 -0.3735207518 0 -1.5301794883 0.3070787898 -1.5958612354 0 1.3892520918 1.4456868668 1.4061012757 0 1.979953114 1.8395038104 2.0549351839 0 -1.4091461386 -1.4464851243 1.3853763068 0 -1.5059913794 -0.4490379226 1.4605084844 0 1.4850401255 0.4481849102 1.4817862821 0 -2.0088422231 -1.8408138691 2.0255902504 0 -1.3507259521 -1.6212188396 -1.3445948378 0 -1.9065565747 -2.2807293977 -1.7699810841 0 -1.4659645279 1.2586633042 -1.4107154485 0 -0.5356456533 1.4851753337 -1.5786760995 0 -1.4684973477 1.1744491625 1.3450673424 0 -0.5597404178 1.4698599437 1.5258984032 0 -1.5924593629 1.3443784161 0.3836313336 0 1.4853582993 -1.2572200372 -1.3911196887 0 0.5574201214 -1.4834987809 -1.5720880894 0 1.5521561007 -0.3054650319 -1.5744836118 0 1.4491328182 -1.1752263991 1.3645167848 0 0.5378969215 -1.4707506081 1.5322277246 0 1.5866834476 -1.3443927544 0.4047998723