Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF112 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5517,.2719,-.2707;-3.3375,.6516,-.6642;-2.0888,1.004,.1874;2.0972,-1.1155,-2.6938;-1.1771,2.1307,1.1679;-1.6305,2.3414,1.9855;-.6799,-1.433,-1.5537;-1.3719,-.7752,-1.3763;-.3882,1.614,1.4306;-.5486,-1.8269,-.6725;1.6096,-.3912,-2.2992;.7176,-.7644,-2.0606;2.6208,.7185,-.1684;2.7285,1.6356,-.4273;2.2854,.2562,-.986;-.6744,-1.8732,1.2261;-1.5552,-1.4887,1.2177;-.0886,-1.1365,1.4647;.9044,.4608,1.7514;1.5806,.5497,1.0155;1.4015,.4492,2.5713; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071408/Gau-20644.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071408/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF112 #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 7H2O-solo/ CONF112 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 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 (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 1 1 3 4 5 5 7 7 7 9 10 11 11 13 13 13 16 16 18 19 19 2 3 5 11 6 9 8 10 12 19 16 12 15 14 15 20 17 18 19 20 21 0.9573 0.9799 1.7499 0.9582 0.9583 0.979 0.9711 0.9742 1.6301 1.7617 1.9033 0.9959 1.6125 0.959 0.9973 1.5849 0.9611 0.971 1.9025 1.0034 0.9589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 6 8 8 10 7 4 4 12 14 14 15 10 10 17 9 9 9 18 18 20 1 5 5 5 7 7 7 10 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 6 9 9 10 12 12 16 12 15 15 15 20 20 17 18 18 18 20 21 20 21 21 106.4746 111.9063 103.3186 105.5718 101.8094 112.9468 109.3652 154.5965 105.7363 115.1875 109.313 105.055 112.1619 110.0179 92.4109 100.7677 104.5677 98.0021 107.6347 122.9548 108.398 112.9123 106.1856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 5 7 11 16 13 1 5 7 11 16 13 3 9 12 15 18 20 3 9 12 15 18 20 5 19 11 13 19 19 5 19 11 13 19 19 4 7 5 1 1 7 4 7 5 1 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.3636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.8751 179.3 175.0865 171.5945 179.4295 188.385 183.4305 174.7428 183.4532 181.5641 181.538 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 2 3 3 3 6 6 6 8 12 8 8 10 10 7 7 4 4 12 12 14 14 14 15 15 15 10 10 10 17 17 17 1 1 5 5 5 5 5 5 7 7 7 7 7 7 10 10 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 5 5 19 19 19 19 19 19 10 10 11 11 11 11 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 6 9 18 20 21 18 20 21 16 16 4 15 4 15 17 18 14 20 14 20 9 18 21 9 18 21 9 20 21 9 20 21 72.9101 -175.5189 -23.4581 87.5738 -146.2839 92.4314 -156.5367 -30.3944 -18.7139 101.0007 -163.0284 73.9942 85.0205 -37.9569 39.4015 -65.9219 121.2849 -119.6986 -119.2618 -0.2452 38.2896 142.972 -94.9192 -77.8558 26.8267 148.9355 80.6047 -29.954 -148.6948 -13.2116 -123.7704 117.4888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 238 A 364 245 381.6631655604 21 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= 238 RedAO= T EigKep= 3.78D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00162 0.00274 0.00324 0.00475 0.00504 0.00706 0.00920 0.01081 0.01276 0.01516 0.01682 0.01765 0.01944 0.02135 0.02451 0.02829 0.03146 0.03669 0.03933 0.04440 0.04623 0.04762 0.05092 0.05739 0.06281 0.06597 0.07512 0.08092 0.08661 0.08848 0.08869 0.09192 0.09649 0.10493 0.11176 0.11602 0.12966 0.15672 0.16155 0.22111 0.26576 0.46118 0.47352 0.48082 0.49953 0.51656 0.52051 0.53409 0.54217 0.55524 0.55718 0.55776 0.55908 0.56080 0.57688 2.68071 -8.38367686e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 1.81643 1.85570 3.35698 1.81590 1.81586 1.85348 1.83349 1.84987 3.17287 3.37682 3.55316 1.87630 3.17245 1.81745 1.87414 3.12426 1.83118 1.83765 3.65131 1.88449 1.81799 1.86491 2.19526 1.89195 1.86177 1.77563 2.02346 1.91869 2.67745 1.86044 2.15237 1.92860 1.84225 2.03682 1.96407 1.55592 1.82530 1.82337 1.60710 1.86768 2.19546 1.92905 1.99027 1.85823 2.98392 2.91706 3.07267 3.03085 2.96402 3.10815 3.35172 3.14095 3.05415 3.19282 3.21288 3.18049 0.62442 2.79329 -0.33885 1.59775 -2.45028 2.06759 -2.27900 -0.04384 -0.32046 1.83331 -2.65916 1.27083 1.64773 -0.70547 0.53987 -1.28812 1.97189 -2.11437 -2.07617 0.12076 0.67345 2.38458 -1.71436 -1.44495 0.26618 2.45042 1.52528 -0.35592 -2.47477 -0.05811 -1.93931 2.22502 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00000 0.00008 -0.00003 0.00002 -0.00017 -0.00098 -0.00076 0.00002 -0.00051 0.00001 0.00008 -0.00007 -0.00000 0.00001 -0.00013 0.00003 0.00000 0.00001 -0.00012 0.00044 -0.00003 0.00000 0.00017 0.00006 0.00075 -0.00000 -0.00059 0.00005 0.00001 0.00015 0.00000 0.00009 -0.00002 0.00006 -0.00003 0.00019 -0.00012 -0.00016 0.00011 -0.00001 -0.00022 -0.00009 -0.00019 0.00020 0.00005 0.00008 -0.00006 0.00045 -0.00021 -0.00001 0.00025 -0.00009 -0.00004 0.00033 0.00011 -0.00008 0.00017 0.00014 -0.00005 0.00021 0.00027 0.00050 -0.00003 0.00081 -0.00011 0.00072 -0.00038 -0.00047 -0.00009 0.00018 -0.00062 -0.00035 0.00061 0.00065 0.00064 0.00045 0.00048 0.00047 -0.00018 -0.00036 -0.00026 -0.00027 -0.00045 -0.00035 0.00001 -0.00001 0.00027 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00012 -0.00005 0.00016 0.00003 -0.00004 0.00000 0.00002 -0.00011 0.00000 -0.00000 0.00005 0.00003 0.00001 -0.00002 -0.00016 -0.00012 -0.00002 -0.00001 0.00006 -0.00008 -0.00004 -0.00000 0.00006 -0.00021 -0.00005 -0.00012 -0.00019 0.00017 0.00003 -0.00001 0.00004 -0.00001 -0.00002 0.00006 -0.00003 -0.00003 -0.00014 0.00017 0.00035 0.00008 -0.00032 0.00017 0.00003 -0.00034 0.00022 -0.00016 0.00012 0.00010 -0.00009 -0.00038 0.00014 0.00024 0.00002 -0.00004 0.00006 -0.00016 -0.00016 -0.00014 -0.00009 -0.00006 -0.00015 -0.00013 -0.00006 -0.00009 0.00048 0.00024 0.00025 -0.00000 -0.00009 0.00000 0.00004 0.00023 0.00031 0.00035 -0.00012 -0.00009 -0.00014 -0.00024 -0.00021 -0.00027 0.00001 -0.00002 0.00029 0.00002 0.00001 0.00008 -0.00001 0.00001 -0.00029 -0.00103 -0.00060 0.00005 -0.00055 0.00001 0.00010 -0.00018 0.00000 0.00001 -0.00008 0.00006 0.00001 -0.00002 -0.00028 0.00032 -0.00005 -0.00001 0.00024 -0.00002 0.00072 -0.00001 -0.00053 -0.00016 -0.00004 0.00003 -0.00018 0.00025 0.00002 0.00005 0.00001 0.00018 -0.00014 -0.00010 0.00008 -0.00004 -0.00036 0.00008 0.00016 0.00028 -0.00028 0.00024 -0.00003 0.00011 0.00000 -0.00017 0.00037 0.00001 -0.00012 -0.00005 0.00024 0.00016 0.00020 0.00010 0.00002 0.00005 0.00011 0.00037 -0.00011 0.00075 -0.00027 0.00059 -0.00044 -0.00056 0.00040 0.00042 -0.00037 -0.00035 0.00053 0.00065 0.00068 0.00067 0.00079 0.00082 -0.00030 -0.00045 -0.00040 -0.00051 -0.00067 -0.00062 1.81643 1.85568 3.35727 1.81592 1.81587 1.85356 1.83348 1.84988 3.17258 3.37578 3.55255 1.87636 3.17190 1.81746 1.87424 3.12408 1.83118 1.83766 3.65123 1.88456 1.81800 1.86490 2.19498 1.89226 1.86173 1.77562 2.02369 1.91867 2.67816 1.86043 2.15184 1.92844 1.84221 2.03685 1.96389 1.55617 1.82532 1.82342 1.60711 1.86786 2.19532 1.92895 1.99035 1.85820 2.98356 2.91714 3.07284 3.03114 2.96374 3.10839 3.35169 3.14106 3.05415 3.19265 3.21325 3.18050 0.62430 2.79324 -0.33860 1.59791 -2.45008 2.06769 -2.27898 -0.04379 -0.32035 1.83367 -2.65927 1.27158 1.64746 -0.70488 0.53943 -1.28868 1.97228 -2.11395 -2.07655 0.12041 0.67398 2.38522 -1.71369 -1.44428 0.26697 2.45124 1.52498 -0.35637 -2.47517 -0.05862 -1.93998 2.22440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.001445 0.000467 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.183040e-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 1 1 3 4 5 5 7 7 7 9 10 11 11 13 13 13 16 16 18 19 19 2 3 5 11 6 9 8 10 12 19 16 12 15 14 15 20 17 18 19 20 21 0.9612 0.982 1.7764 0.9609 0.9609 0.9808 0.9702 0.9789 1.679 1.7869 1.8802 0.9929 1.6788 0.9618 0.9918 1.6533 0.969 0.9724 1.9322 0.9972 0.962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 6 8 8 10 7 4 4 12 14 14 15 10 10 17 9 9 9 18 18 20 1 5 5 5 7 7 7 10 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 6 9 9 10 12 12 16 12 15 15 15 20 20 17 18 18 18 20 21 20 21 21 106.8515 125.779 108.4006 106.6718 101.7361 115.9355 109.9331 153.4065 106.5952 123.3217 110.5004 105.5534 116.7011 112.5331 89.1475 104.5818 104.4714 92.0798 107.0103 125.7905 110.5264 114.0338 106.4689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 5 7 11 16 13 1 5 7 11 16 3 9 12 15 18 20 3 9 12 15 18 5 19 11 13 19 19 5 19 11 13 19 4 7 5 1 1 7 4 7 5 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.9661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.1351 176.0513 173.6552 169.8256 178.0837 192.0395 179.963 174.9899 182.935 184.0844 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 2 2 3 3 3 6 6 6 8 12 8 8 10 10 7 7 4 4 12 12 14 14 14 15 15 15 10 10 10 17 17 1 1 5 5 5 5 5 5 7 7 7 7 7 7 10 10 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 5 5 19 19 19 19 19 19 10 10 11 11 11 11 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 6 9 18 20 21 18 20 21 16 16 4 15 4 15 17 18 14 20 14 20 9 18 21 9 18 21 9 20 21 9 20 35.7765 160.0436 -19.4145 91.5442 -140.3907 118.4643 -130.5771 -2.5119 -18.3608 105.0408 -152.3585 72.8132 94.4077 -40.4206 30.9324 -73.8039 112.9807 -121.1442 -118.956 6.919 38.5857 136.6262 -98.2257 -82.7896 15.2509 140.3989 87.3922 -20.3927 -141.794 -3.3295 -111.1145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0168499581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5517,.2719,-.2707;-3.3375,.6516,-.6642;-2.0888,1.004,.1874;2.0972,-1.1155,-2.6938;-1.1771,2.1307,1.1679;-1.6305,2.3414,1.9855;-.6799,-1.433,-1.5537;-1.3719,-.7752,-1.3763;-.3882,1.614,1.4306;-.5487,-1.8269,-.6725;1.6096,-.3912,-2.2991;.7176,-.7644,-2.0606;2.6208,.7185,-.1684;2.7285,1.6356,-.4273;2.2854,.2562,-.986;-.6744,-1.8732,1.2261;-1.5552,-1.4887,1.2177;-.0886,-1.1365,1.4647;.9044,.4608,1.7514;1.5806,.5497,1.0155;1.4015,.4492,2.5713; 0.000000 0.957306 0.000000 0.979866 1.551968 0.000000 5.422929 6.064405 5.506030 0.000000 2.722947 3.195603 1.749889 6.014293 0.000000 3.197175 3.576344 2.287295 6.909512 0.958295 0.000000 2.838371 3.492732 3.309951 3.018770 4.511644 5.260801 0.000000 1.926276 2.531001 2.474827 3.726445 3.867231 4.591486 0.971132 0.000000 3.062110 3.743379 2.193128 5.535127 0.978985 1.542863 4.275007 3.815070 0.000000 2.928920 3.731001 3.335533 3.404747 4.409645 5.060652 0.974160 1.509739 4.035910 0.000000 4.676554 5.313498 4.669864 0.958190 5.113331 6.026866 2.623511 3.144578 4.682169 3.060263 0.000000 3.868565 4.516452 4.007093 1.558031 4.732312 5.615166 1.630066 2.198765 4.366653 2.158516 0.995862 0.000000 5.192691 5.979179 4.731622 3.164666 4.266598 5.034505 4.176445 4.430767 3.523118 4.096143 2.606521 3.066114 0.000000 5.455679 6.149808 4.897269 3.619934 4.247768 5.031942 4.722565 4.850359 3.628477 4.773762 2.977193 3.531431 0.959012 0.000000 4.889688 5.645892 4.590184 2.198495 4.487992 5.339662 3.459597 3.819948 3.851169 3.531203 1.612494 2.157326 0.997339 1.552824 0.000000 3.219647 4.127916 3.370142 4.860171 4.035754 4.387906 2.814479 2.909431 3.504865 1.903312 4.454219 3.737550 4.418077 5.159926 4.264729 0.000000 2.511544 3.361332 2.749485 5.364591 3.639411 3.907008 2.906879 2.696563 3.321704 2.168015 4.856771 4.054280 4.922544 5.551306 4.759294 0.961137 0.000000 3.325989 4.276070 3.195988 4.697985 3.456545 3.839889 3.090081 3.138306 2.766973 2.292578 4.195918 3.635371 3.667234 4.381797 3.685287 0.970969 1.528407 0.000000 4.008622 4.885165 3.420588 4.864892 2.731589 3.164985 4.125599 4.061025 1.761652 3.635962 4.198822 4.008368 2.588055 3.074780 3.072864 2.866343 3.183526 1.902519 0.000000 4.336757 5.198011 3.789054 4.098599 3.182425 3.802942 3.955030 4.024139 2.276208 3.609904 3.445725 3.454524 1.584942 2.139741 2.142180 3.316581 3.745551 2.414805 1.003364 0.000000 4.872016 5.741749 4.263020 5.536565 3.383208 3.621704 4.989135 4.977465 2.420917 4.416606 4.946812 4.836823 3.010824 3.487105 3.670564 3.393039 3.785518 2.441242 0.958928 1.569294 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.1345,-1.1839,-.8435;-2.6894,-1.5706,-1.5209;-2.0579,-.2308,-1.0576;3.2563,-1.4745,-.3307;-1.8964,1.5069,-1.1862;-2.7072,1.9598,-.9497;.3531,-2.1943,.077;-.4309,-1.9977,-.4613;-1.2566,1.7269,-.4786;.1115,-1.7977,.9334;2.5377,-1.0026,-.7538;1.7061,-1.4809,-.4865;2.2466,1.5203,-.167;2.3243,1.9552,-1.0182;2.4096,.5542,-.3538;-.8848,-.6453,2.0745;-1.7043,-.8215,1.6043;-.5986,.2237,1.7493;-.1106,1.8306,.8553;.8104,1.7141,.4746;-.0628,2.5858,1.4444; 1.1919836 0.9762007 0.7620216 -19.14423 -19.13863 -19.13027 -19.12985 -19.12127 -19.11694 -19.11016 -1.04307 -1.03201 -1.02389 -1.01762 -1.01261 -1.00519 -0.99386 -0.56364 -0.55300 -0.54575 -0.54477 -0.53608 -0.52900 -0.51691 -0.45408 -0.43039 -0.42821 -0.40115 -0.38886 -0.38625 -0.36335 -0.34422 -0.33658 -0.32975 -0.32619 -0.32224 -0.31392 -0.30602 -0.00864 0.02471 0.03251 0.04808 0.05770 0.07212 0.09491 0.10769 0.11235 0.12394 0.13110 0.13747 0.14631 0.14914 0.15855 0.16718 0.17118 0.18494 0.19033 0.20431 0.20501 0.21272 0.22308 0.22994 0.23414 0.23817 0.24693 0.25287 0.26394 0.26899 0.28293 0.28982 0.29406 0.29900 0.31512 0.32457 0.33848 0.34854 0.37282 0.40047 0.43715 0.45367 0.48130 0.49150 0.50297 0.50858 0.54203 0.55250 0.55934 0.57813 0.58202 0.60380 0.61655 0.62716 0.63754 0.64551 0.90956 0.91845 0.94017 0.94980 0.97244 0.98367 0.98543 1.00662 1.01385 1.02180 1.02801 1.03515 1.04638 1.05116 1.06625 1.07738 1.08398 1.09907 1.10347 1.11410 1.12742 1.20266 1.23696 1.24156 1.26333 1.27453 1.28252 1.30333 1.31084 1.32201 1.33091 1.34983 1.36794 1.37232 1.37314 1.43002 1.43216 1.44974 1.45888 1.48890 1.50207 1.53506 1.56277 1.58193 1.59534 1.61409 1.63725 1.65984 1.67843 1.70245 1.73000 1.74039 1.76582 1.78040 1.82584 1.85299 2.00126 2.01197 2.02737 2.03468 2.03986 2.05802 2.21546 2.23899 2.28487 2.30618 2.31659 2.34449 2.35303 2.39755 2.47647 2.52322 2.53652 2.55387 2.57258 2.58253 2.63534 2.67616 2.69963 2.71163 2.74259 2.77335 2.79486 2.81032 3.05548 3.08087 3.09114 3.10889 3.11033 3.12991 3.13701 3.14661 3.15271 3.15536 3.16499 3.18412 3.18847 3.21330 3.29456 3.30452 3.30900 3.32043 3.32510 3.34498 3.39246 3.62812 3.66421 3.68701 3.72123 3.72745 3.75534 3.78901 3.89033 3.89294 3.89803 3.91112 3.92220 3.92465 3.95500 4.96070 4.97032 4.98926 4.99680 5.01250 5.02829 5.04478 5.33833 5.37178 5.38173 5.39517 5.43181 5.45598 5.50240 5.65153 5.67465 5.68243 5.68523 5.68960 5.69482 5.71253 49.86562 49.88137 49.88700 49.90742 49.91872 49.93613 49.94322 1-A. -1.6453 3.0916 -1.0848 3.6663 -36.0203 -43.0286 -52.1566 -2.5163 3.4263 4.5044 7.7148 0.7066 -8.4214 -2.5163 3.4263 4.5044 -18.0480 37.8475 -14.9295 -8.4952 -8.4111 -12.6633 -1.4126 7.2745 2.0311 -17.7360 -737.4828 -668.6730 -420.7078 -81.3896 41.8613 -4.0900 34.2441 28.0825 38.7978 -201.2553 -196.9242 -150.8959 -14.2860 0.3986 31.2163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5897,.1669,-.1748;-3.5178,.3648,-.3274;-2.1995,.9534,.2651;2.1959,-1.1505,-2.8253;-1.1802,2.0676,1.2007;-1.4772,2.6305,1.9207;-.6555,-1.4371,-1.6232;-1.3625,-.7829,-1.5065;-.4034,1.5704,1.5343;-.5725,-1.8039,-.7194;1.7278,-.4703,-2.3337;.8258,-.8343,-2.1346;2.6334,.7969,-.17;2.7574,1.7057,-.4591;2.3651,.2939,-.9816;-.8296,-1.761,1.1427;-1.6484,-1.2617,1.0036;-.1928,-1.0994,1.4626;.936,.4251,1.8303;1.5984,.5549,1.0963;1.4425,.3501,2.6448; 0.000000 0.961212 0.000000 0.981995 1.560610 0.000000 5.626915 6.417339 5.770350 0.000000 2.737000 3.270961 1.776436 6.161397 0.000000 3.420192 3.788327 2.464771 7.093034 0.960909 0.000000 2.900314 3.622009 3.415337 3.107651 4.531319 5.457056 0.000000 2.044941 2.711700 2.618088 3.812598 3.935452 4.838393 0.970239 0.000000 3.109784 3.823535 2.284230 5.758941 0.980817 1.557601 4.367911 3.962910 0.000000 2.872236 3.678570 3.349538 3.539137 4.364037 5.239494 0.978907 1.511952 4.061269 0.000000 4.869065 5.678012 4.919887 0.960933 5.233530 6.163328 2.668300 3.214304 4.864987 3.110629 0.000000 4.063061 4.854975 4.255248 1.566601 4.854808 5.809753 1.679012 2.277147 4.555669 2.213147 0.992897 0.000000 5.260899 6.168381 4.854992 3.321735 4.247017 4.962838 4.233098 4.499832 3.567204 4.164566 2.665936 3.128500 0.000000 5.571392 6.418314 5.065799 3.751249 4.288509 4.944771 4.783368 4.925824 3.739383 4.844980 3.051084 3.604168 0.961753 0.000000 5.021622 5.919619 4.777566 2.348216 4.525216 5.352160 3.540074 3.915305 3.952664 3.619274 1.678790 2.229731 0.991751 1.555649 0.000000 2.924127 3.729163 3.164624 5.027007 3.845075 4.506648 2.790220 2.873835 3.381328 1.880250 4.504629 3.786749 4.500920 5.239375 4.352174 0.000000 2.077399 2.812803 2.399102 5.426813 3.367801 4.002406 2.813620 2.571303 3.138832 2.102407 4.812712 4.018934 4.893669 5.509615 4.740078 0.969017 0.000000 3.166935 4.050132 3.110418 4.908550 3.327646 3.971304 3.138501 3.206838 2.679012 2.324145 4.300726 3.747957 3.774701 4.501713 3.802366 0.972444 1.534798 0.000000 4.064157 4.949325 3.544054 5.073909 2.751809 3.270341 4.234101 4.228086 1.786934 3.707464 4.332215 4.161581 2.649700 3.193671 3.156991 2.892968 3.194897 1.932192 0.000000 4.393887 5.314044 3.908204 4.317875 3.165433 3.800909 4.055111 4.163066 2.286967 3.684246 3.582286 3.600746 1.653285 2.255495 2.230158 3.355711 3.721531 2.465580 0.997231 0.000000 4.923636 5.782662 4.392169 5.721957 3.451620 3.774770 5.080525 5.136639 2.475761 4.474171 5.053694 4.962404 3.088824 3.633304 3.742307 3.446153 3.852916 2.484554 0.962040 1.569696 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.182,-1.1878,-.7776;-2.9369,-1.5898,-1.2162;-2.1555,-.2479,-1.0606;3.4105,-1.5498,-.2723;-1.8649,1.5004,-1.183;-2.541,2.1774,-1.2716;.3951,-2.2278,.0524;-.3557,-2.0775,-.5435;-1.2911,1.7719,-.4353;.0758,-1.8183,.8822;2.682,-1.0295,-.6216;1.85,-1.5276,-.4084;2.2607,1.5651,-.177;2.3941,1.9798,-1.0344;2.484,.6076,-.307;-1.0532,-.6874,1.8731;-1.7576,-.849,1.2276;-.7393,.2104,1.6705;-.1306,1.8832,.919;.782,1.7804,.5304;-.0765,2.6022,1.5559; 1.2066119 0.9632812 0.7232780 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 4.69D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -6.47302452e-01 1.21632886e+00 -4.26774157e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.002708666 -0.005382648 -0.000819193 -0.003562047 0.001436319 -0.001395902 0.000437523 0.003055359 0.001076501 0.001701986 -0.002383337 -0.002788578 -0.001000553 -0.000276416 -0.003533033 -0.001370324 0.001929453 0.003261129 0.000616572 -0.000167707 -0.001728467 -0.002789211 0.001730078 0.000620861 0.002441478 -0.001073271 0.001726923 0.000101374 -0.002165581 0.002490760 0.000520568 0.001572056 0.000369814 -0.000989477 -0.001051495 -0.000754601 0.000505171 -0.000813493 0.001015695 0.001529465 0.003309786 -0.000973824 0.000281553 0.000270851 -0.000885250 0.001643949 -0.002901273 -0.002178578 -0.004148446 0.001597672 0.000271963 0.001654163 0.002699387 0.001662699 -0.002901651 -0.001270677 -0.001087881 0.000953439 -0.000047907 0.000512495 0.001665802 -0.000067156 0.003136468 0.005382648 0.001960833 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.320097003377 -535.320097559735 -0.000000556358 -535.320097559105 0.000000000630 -535.320097567534 -0.000000008429 -535.320097567743 -0.000000000210 -535.320097567752 -0.000000000009 -535.320097568 6 5.336127865828e+02 -2.024378706999e+03 5.765468906850e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT5385.200S Mon Apr 24 14:29:30 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 O H H H O H O H H H O H O H H O H H O H H -0.738146 0.289691 0.418849 0.270124 -0.651452 0.260005 -0.683172 0.356446 0.391525 0.341772 -0.726414 0.458567 -0.696941 0.262267 0.438882 -0.610586 0.275520 0.371953 -0.792290 0.473915 0.289488 -0.00000 -19.14463 -19.13890 -19.13453 -19.12891 -19.11861 -19.10763 -19.10628 -1.03941 -1.02933 -1.02081 -1.01657 -1.00773 -0.99798 -0.98833 -0.56364 -0.55439 -0.54577 -0.54295 -0.53175 -0.51877 -0.51129 -0.44964 -0.42713 -0.42379 -0.40034 -0.38691 -0.37968 -0.35919 -0.34222 -0.33796 -0.32771 -0.32679 -0.31855 -0.30879 -0.29856 -0.00633 0.02407 0.03222 0.04769 0.05788 0.08278 0.09483 0.10974 0.11308 0.12531 0.13104 0.13591 0.14650 0.14994 0.15650 0.16679 0.17527 0.18770 0.19228 0.20798 0.21143 0.21875 0.22538 0.23540 0.23699 0.23844 0.24463 0.25969 0.26452 0.26639 0.27364 0.27579 0.28422 0.30183 0.30579 0.31262 0.33498 0.34017 0.36483 0.42278 0.43744 0.45590 0.48822 0.49424 0.50625 0.50810 0.53770 0.54791 0.55599 0.57837 0.58415 0.60396 0.61251 0.62883 0.63365 0.64059 0.90945 0.92665 0.93644 0.95143 0.96931 0.98132 0.98923 0.99687 1.01746 1.02753 1.03302 1.03825 1.04298 1.04875 1.05948 1.07536 1.07740 1.08628 1.09014 1.10497 1.13064 1.20309 1.23812 1.25261 1.26644 1.27306 1.28446 1.30282 1.31506 1.32306 1.33462 1.34957 1.35905 1.37644 1.38806 1.40895 1.44090 1.45027 1.46821 1.48417 1.51003 1.53393 1.54504 1.57055 1.60905 1.61671 1.64072 1.64750 1.67726 1.68545 1.72746 1.75341 1.77519 1.78122 1.82684 1.84746 2.00954 2.01310 2.02581 2.02801 2.03436 2.11766 2.17535 2.22643 2.29060 2.29958 2.31075 2.32504 2.33725 2.37426 2.44560 2.44683 2.48223 2.51023 2.52905 2.58836 2.61404 2.66247 2.68516 2.69461 2.72416 2.75923 2.78019 2.83155 3.06755 3.07979 3.09320 3.10802 3.11409 3.12335 3.13779 3.14061 3.14537 3.15341 3.16791 3.18272 3.18362 3.21262 3.28737 3.30503 3.30793 3.31028 3.31507 3.35501 3.40287 3.65994 3.67172 3.69389 3.70804 3.72031 3.74310 3.78177 3.88146 3.88968 3.89077 3.90448 3.91249 3.93182 3.94327 4.94409 4.97199 4.98079 4.99240 5.00753 5.02195 5.05055 5.35972 5.36534 5.39096 5.40601 5.42133 5.44328 5.48081 5.63519 5.65186 5.65928 5.66157 5.66746 5.67781 5.71523 49.85722 49.87769 49.88664 49.89411 49.91996 49.92647 49.93642 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 O H H H O H O H H H O H O H H O H H O H H -0.736567 0.296470 0.407426 0.274781 -0.659492 0.273693 -0.667771 0.336063 0.385664 0.343350 -0.724713 0.446210 -0.688293 0.263165 0.429701 -0.627520 0.303107 0.366227 -0.770022 0.455935 0.292586 -0.00000 -6.66646664e-01 1.35165624e+00 -6.44119951e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6944 3.4356 -1.6372 4.1659 -34.5303 -40.6424 -51.0452 -3.0579 5.5278 3.2582 7.5423 1.4302 -8.9725 -3.0579 5.5278 3.2582 -18.8006 42.4058 -10.7963 -12.9016 -12.7230 -21.0258 1.5802 14.4700 -2.5331 -13.7038 -752.8235 -678.6775 -365.3607 -64.8209 59.3524 -19.0720 22.4039 29.7085 31.0012 -193.2499 -202.6976 -140.6330 -23.2979 11.3756 12.1540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3200976 6.939E-9 1.206E-5 4.297924,-4.8113428,0.5134188,-3.7475603,-1.0205852,5.5169288 C01 [X(H14O7)] -0.0990344 1.4061066 0.836265 0.000003321 -0.000004329 0.000001760 -0.000008744 0.000003955 0.000001102 -0.000016072 -0.000003827 -0.000003459 0.000000336 -0.000005630 -0.000006189 0.000013782 0.000009844 -0.000005179 -0.000010763 0.000004135 0.000003747 0.000017399 -0.000000608 -0.000016958 -0.000009356 -0.000002236 0.000005477 0.000023809 -0.000022053 0.000011389 0.000002262 0.000011435 0.000001609 0.000026321 0.000010300 -0.000012745 -0.000018985 -0.000010299 0.000025659 0.000017654 0.000009696 0.000020293 -0.000000986 0.000005271 -0.000002359 -0.000026947 -0.000016822 -0.000015032 0.000004876 -0.000007444 -0.000012528 -0.000006231 0.000008590 0.000011288 -0.000004780 -0.000001232 0.000004239 -0.000029813 0.000004478 -0.000004513 0.000015066 0.000002868 -0.000014462 0.000007853 0.000003906 0.000006863 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5897,.1669,-.1748;-3.5178,.3648,-.3274;-2.1995,.9534,.2651;2.1959,-1.1505,-2.8253;-1.1802,2.0676,1.2007;-1.4772,2.6305,1.9207;-.6555,-1.4371,-1.6232;-1.3625,-.7829,-1.5065;-.4034,1.5704,1.5343;-.5725,-1.8039,-.7194;1.7278,-.4703,-2.3337;.8258,-.8343,-2.1346;2.6334,.7969,-.17;2.7574,1.7057,-.4591;2.3651,.2939,-.9816;-.8296,-1.761,1.1427;-1.6484,-1.2617,1.0036;-.1928,-1.0994,1.4626;.936,.4251,1.8303;1.5984,.5549,1.0963;1.4425,.3501,2.6448; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF112 gas EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5897,.1669,-.1748;-3.5178,.3648,-.3274;-2.1995,.9534,.2651;2.1959,-1.1505,-2.8253;-1.1802,2.0676,1.2007;-1.4772,2.6305,1.9207;-.6555,-1.4371,-1.6232;-1.3625,-.7829,-1.5065;-.4034,1.5704,1.5343;-.5725,-1.8039,-.7194;1.7278,-.4703,-2.3337;.8258,-.8343,-2.1346;2.6334,.7969,-.17;2.7574,1.7057,-.4591;2.3651,.2939,-.9816;-.8296,-1.761,1.1427;-1.6484,-1.2617,1.0036;-.1928,-1.0994,1.4626;.936,.4251,1.8303;1.5984,.5549,1.0963;1.4425,.3501,2.6448; Optimization 7H2O-solo/ CONF112 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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/7H2O/7H2O-solo/gas/CONF112/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 1 1 3 4 5 5 7 7 7 9 10 11 11 13 13 13 16 16 18 19 19 2 3 5 11 6 9 8 10 12 19 16 12 15 14 15 20 17 18 19 20 21 0.9612 0.982 1.7764 0.9609 0.9609 0.9808 0.9702 0.9789 1.679 1.7869 1.8802 0.9929 1.6788 0.9618 0.9918 1.6533 0.969 0.9724 1.9322 0.9972 0.962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 6 8 8 10 7 4 4 12 14 14 15 10 10 17 9 9 9 18 18 20 1 5 5 5 7 7 7 10 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 6 9 9 10 12 12 16 12 15 15 15 20 20 17 18 18 18 20 21 20 21 21 106.8515 125.779 108.4006 106.6718 101.7361 115.9355 109.9331 153.4065 106.5952 123.3217 110.5004 105.5534 116.7011 112.5331 89.1475 104.5818 104.4714 92.0798 107.0103 125.7905 110.5264 114.0338 106.4689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 5 7 11 16 13 1 5 7 11 16 13 3 9 12 15 18 20 3 9 12 15 18 20 5 19 11 13 19 19 5 19 11 13 19 19 4 7 5 1 1 7 4 7 5 1 1 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.9661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.1351 176.0513 173.6552 169.8256 178.0837 192.0395 179.963 174.9899 182.935 184.0844 182.2288 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2 2 3 3 3 6 6 6 8 12 8 8 10 10 7 7 4 4 12 12 14 14 14 15 15 15 10 10 10 17 17 17 1 1 5 5 5 5 5 5 7 7 7 7 7 7 10 10 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 5 5 19 19 19 19 19 19 10 10 11 11 11 11 16 16 13 13 13 13 19 19 19 19 19 19 19 19 19 19 19 19 6 9 18 20 21 18 20 21 16 16 4 15 4 15 17 18 14 20 14 20 9 18 21 9 18 21 9 20 21 9 20 21 35.7765 160.0436 -19.4145 91.5442 -140.3907 118.4643 -130.5771 -2.5119 -18.3608 105.0408 -152.3585 72.8132 94.4077 -40.4206 30.9324 -73.8039 112.9807 -121.1442 -118.956 6.919 38.5857 136.6262 -98.2257 -82.7896 15.2509 140.3989 87.3922 -20.3927 -141.794 -3.3295 -111.1145 127.4843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00055 0.00122 0.00138 0.00219 0.00235 0.00360 0.00394 0.00482 0.00530 0.00685 0.00777 0.00833 0.00860 0.01074 0.01168 0.01385 0.01418 0.01487 0.01561 0.01636 0.01832 0.01973 0.02003 0.02101 0.02261 0.02468 0.02506 0.02579 0.02827 0.02951 0.03013 0.03455 0.04785 0.06604 0.06972 0.07320 0.08159 0.08940 0.10521 0.13739 0.17037 0.41255 0.42673 0.43909 0.46582 0.46948 0.47491 0.50235 0.50418 0.50734 0.53998 0.54073 0.54318 0.54375 0.54406 1.18344 Angle between quadratic step and forces= 68.39 degrees. 1 2 0.00105270 0.00000070 0.00000075 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 1.81643 1.85570 3.35698 1.81590 1.81586 1.85348 1.83349 1.84987 3.17287 3.37682 3.55316 1.87630 3.17245 1.81745 1.87414 3.12426 1.83118 1.83765 3.65131 1.88449 1.81799 1.86491 2.19526 1.89195 1.86177 1.77563 2.02346 1.91869 2.67745 1.86044 2.15237 1.92860 1.84225 2.03682 1.96407 1.55592 1.82530 1.82337 1.60710 1.86768 2.19546 1.92905 1.99027 1.85823 2.98392 2.91706 3.07267 3.03085 2.96402 3.10815 3.35172 3.14095 3.05415 3.19282 3.21288 3.18049 0.62442 2.79329 -0.33885 1.59775 -2.45028 2.06759 -2.27900 -0.04384 -0.32046 1.83331 -2.65916 1.27083 1.64773 -0.70547 0.53987 -1.28812 1.97189 -2.11437 -2.07617 0.12076 0.67345 2.38458 -1.71436 -1.44495 0.26618 2.45042 1.52528 -0.35592 -2.47477 -0.05811 -1.93931 2.22502 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00081 0.00001 0.00001 0.00009 -0.00003 0.00007 -0.00050 -0.00105 -0.00165 0.00008 -0.00039 0.00001 0.00010 -0.00035 0.00003 -0.00000 0.00011 0.00010 0.00002 -0.00002 -0.00064 0.00045 0.00006 -0.00003 0.00128 -0.00016 0.00138 -0.00000 0.00026 -0.00062 -0.00005 -0.00013 -0.00036 0.00068 0.00004 0.00007 -0.00037 0.00007 -0.00046 0.00030 0.00060 -0.00008 -0.00055 0.00029 0.00044 0.00033 -0.00032 0.00011 0.00015 -0.00022 0.00003 0.00024 0.00093 -0.00015 -0.00095 -0.00091 0.00057 0.00082 0.00020 0.00033 0.00057 -0.00004 -0.00034 0.00106 0.00056 0.00073 -0.00013 0.00003 -0.00048 -0.00073 0.00171 0.00133 0.00131 0.00093 -0.00051 -0.00075 0.00009 -0.00009 -0.00033 0.00052 -0.00045 -0.00039 -0.00092 -0.00108 -0.00102 -0.00155 0.00002 -0.00004 0.00081 0.00001 0.00001 0.00009 -0.00003 0.00007 -0.00050 -0.00105 -0.00165 0.00008 -0.00039 0.00001 0.00010 -0.00035 0.00003 -0.00000 0.00011 0.00010 0.00002 -0.00002 -0.00064 0.00045 0.00006 -0.00003 0.00128 -0.00016 0.00138 -0.00000 0.00026 -0.00062 -0.00005 -0.00013 -0.00036 0.00068 0.00004 0.00007 -0.00037 0.00007 -0.00046 0.00030 0.00060 -0.00008 -0.00055 0.00029 0.00044 0.00033 -0.00032 0.00011 0.00015 -0.00022 0.00003 0.00024 0.00093 -0.00015 -0.00095 -0.00091 0.00057 0.00082 0.00020 0.00033 0.00057 -0.00004 -0.00034 0.00106 0.00056 0.00073 -0.00013 0.00003 -0.00048 -0.00073 0.00171 0.00133 0.00131 0.00093 -0.00051 -0.00075 0.00009 -0.00009 -0.00033 0.00052 -0.00045 -0.00039 -0.00092 -0.00108 -0.00102 -0.00155 1.81644 1.85567 3.35779 1.81591 1.81587 1.85357 1.83345 1.84994 3.17237 3.37577 3.55150 1.87638 3.17206 1.81746 1.87424 3.12391 1.83120 1.83765 3.65142 1.88460 1.81801 1.86489 2.19462 1.89239 1.86183 1.77560 2.02474 1.91853 2.67883 1.86043 2.15263 1.92798 1.84220 2.03669 1.96371 1.55659 1.82534 1.82344 1.60672 1.86775 2.19500 1.92935 1.99087 1.85816 2.98337 2.91735 3.07311 3.03118 2.96370 3.10825 3.35187 3.14073 3.05418 3.19306 3.21381 3.18034 0.62347 2.79238 -0.33827 1.59856 -2.45008 2.06792 -2.27843 -0.04388 -0.32080 1.83437 -2.65859 1.27156 1.64759 -0.70544 0.53940 -1.28886 1.97360 -2.11303 -2.07486 0.12169 0.67294 2.38383 -1.71427 -1.44504 0.26585 2.45094 1.52483 -0.35631 -2.47569 -0.05919 -1.94033 2.22347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.003464 0.001053 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.720647e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 378.9155033089 21 21 21 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) -0.0165711455 0.000000 0.961212 0.000000 0.981995 1.560610 0.000000 5.626915 6.417339 5.770350 0.000000 2.737000 3.270961 1.776436 6.161397 0.000000 3.420192 3.788327 2.464771 7.093034 0.960909 0.000000 2.900314 3.622009 3.415337 3.107651 4.531319 5.457056 0.000000 2.044941 2.711700 2.618088 3.812598 3.935452 4.838393 0.970239 0.000000 3.109784 3.823535 2.284230 5.758941 0.980817 1.557601 4.367911 3.962910 0.000000 2.872236 3.678570 3.349538 3.539137 4.364037 5.239494 0.978907 1.511952 4.061269 0.000000 4.869065 5.678012 4.919887 0.960933 5.233530 6.163328 2.668300 3.214304 4.864987 3.110629 0.000000 4.063061 4.854975 4.255248 1.566601 4.854808 5.809753 1.679012 2.277147 4.555669 2.213147 0.992897 0.000000 5.260899 6.168381 4.854992 3.321735 4.247017 4.962838 4.233098 4.499832 3.567204 4.164566 2.665936 3.128500 0.000000 5.571392 6.418314 5.065799 3.751249 4.288509 4.944771 4.783368 4.925824 3.739383 4.844980 3.051084 3.604168 0.961753 0.000000 5.021622 5.919619 4.777566 2.348216 4.525216 5.352160 3.540074 3.915305 3.952664 3.619274 1.678790 2.229731 0.991751 1.555649 0.000000 2.924127 3.729163 3.164624 5.027007 3.845075 4.506648 2.790220 2.873835 3.381328 1.880250 4.504629 3.786749 4.500920 5.239375 4.352174 0.000000 2.077399 2.812803 2.399102 5.426813 3.367801 4.002406 2.813620 2.571303 3.138832 2.102407 4.812712 4.018934 4.893669 5.509615 4.740078 0.969017 0.000000 3.166935 4.050132 3.110418 4.908550 3.327646 3.971304 3.138501 3.206838 2.679012 2.324145 4.300726 3.747957 3.774701 4.501713 3.802366 0.972444 1.534798 0.000000 4.064157 4.949325 3.544054 5.073909 2.751809 3.270341 4.234101 4.228086 1.786934 3.707464 4.332215 4.161581 2.649700 3.193671 3.156991 2.892968 3.194897 1.932192 0.000000 4.393887 5.314044 3.908204 4.317875 3.165433 3.800909 4.055111 4.163066 2.286967 3.684246 3.582286 3.600746 1.653285 2.255495 2.230158 3.355711 3.721531 2.465580 0.997231 0.000000 4.923636 5.782662 4.392169 5.721957 3.451620 3.774770 5.080525 5.136639 2.475761 4.474171 5.053694 4.962404 3.088824 3.633304 3.742307 3.446153 3.852916 2.484554 0.962040 1.569696 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.182,-1.1878,-.7776;-2.9369,-1.5898,-1.2162;-2.1555,-.2479,-1.0606;3.4105,-1.5498,-.2723;-1.8649,1.5004,-1.183;-2.541,2.1774,-1.2716;.3951,-2.2278,.0524;-.3557,-2.0775,-.5435;-1.2911,1.7719,-.4353;.0758,-1.8183,.8822;2.682,-1.0295,-.6216;1.85,-1.5276,-.4084;2.2607,1.5651,-.177;2.3941,1.9798,-1.0344;2.484,.6076,-.307;-1.0532,-.6874,1.8731;-1.7576,-.849,1.2276;-.7393,.2104,1.6705;-.1306,1.8832,.919;.782,1.7804,.5304;-.0765,2.6022,1.5559; 1.2066119 0.9632812 0.7232780 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= 238 RedAO= T EigKep= 4.69D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.320097567754 -535.320097568 1 5.336127848447e+02 -2.024378694866e+03 5.765468802904e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.03D+01 1.19D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.67D+00 1.75D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.37D-02 9.74D-03. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.91D-05 6.79D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.51D-08 2.36D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.69D-11 6.09D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.27D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.991 -0.121 63.762 -0.196 0.967 56.170 73.090 -0.228 72.844 1.077 1.071 67.861 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1636.700S Mon Apr 24 14:32:56 2023 -19.14463 -19.13890 -19.13453 -19.12891 -19.11861 -19.10763 -19.10628 -1.03941 -1.02933 -1.02081 -1.01657 -1.00773 -0.99798 -0.98833 -0.56364 -0.55439 -0.54577 -0.54295 -0.53175 -0.51877 -0.51129 -0.44964 -0.42713 -0.42379 -0.40034 -0.38691 -0.37968 -0.35919 -0.34222 -0.33796 -0.32771 -0.32679 -0.31855 -0.30879 -0.29856 -0.00633 0.02407 0.03222 0.04769 0.05788 0.08278 0.09483 0.10974 0.11308 0.12531 0.13104 0.13591 0.14650 0.14994 0.15650 0.16679 0.17527 0.18770 0.19228 0.20798 0.21143 0.21875 0.22538 0.23540 0.23699 0.23844 0.24463 0.25969 0.26452 0.26639 0.27364 0.27579 0.28422 0.30183 0.30579 0.31262 0.33498 0.34017 0.36483 0.42278 0.43744 0.45590 0.48822 0.49424 0.50625 0.50810 0.53770 0.54791 0.55599 0.57837 0.58415 0.60396 0.61251 0.62883 0.63365 0.64059 0.90945 0.92665 0.93644 0.95143 0.96931 0.98132 0.98923 0.99687 1.01746 1.02753 1.03302 1.03825 1.04298 1.04875 1.05948 1.07536 1.07740 1.08628 1.09014 1.10497 1.13064 1.20309 1.23812 1.25261 1.26644 1.27306 1.28446 1.30282 1.31506 1.32306 1.33462 1.34957 1.35905 1.37644 1.38806 1.40895 1.44090 1.45027 1.46821 1.48417 1.51003 1.53393 1.54504 1.57055 1.60905 1.61671 1.64072 1.64750 1.67726 1.68545 1.72746 1.75341 1.77519 1.78122 1.82684 1.84746 2.00954 2.01310 2.02581 2.02801 2.03436 2.11766 2.17535 2.22643 2.29060 2.29958 2.31075 2.32504 2.33725 2.37426 2.44560 2.44683 2.48223 2.51023 2.52905 2.58836 2.61404 2.66247 2.68516 2.69461 2.72416 2.75923 2.78019 2.83155 3.06755 3.07979 3.09320 3.10802 3.11409 3.12335 3.13779 3.14061 3.14537 3.15341 3.16791 3.18272 3.18362 3.21262 3.28737 3.30503 3.30793 3.31028 3.31507 3.35501 3.40287 3.65994 3.67172 3.69389 3.70804 3.72031 3.74310 3.78177 3.88146 3.88968 3.89077 3.90448 3.91249 3.93182 3.94327 4.94409 4.97199 4.98079 4.99240 5.00753 5.02195 5.05055 5.35972 5.36534 5.39096 5.40602 5.42133 5.44328 5.48081 5.63519 5.65186 5.65928 5.66157 5.66746 5.67781 5.71523 49.85722 49.87769 49.88664 49.89411 49.91996 49.92647 49.93642 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 O H H H O H O H H H O H O H H O H H O H H -0.736567 0.296470 0.407426 0.274781 -0.659492 0.273693 -0.667771 0.336063 0.385664 0.343350 -0.724713 0.446210 -0.688293 0.263165 0.429701 -0.627520 0.303107 0.366227 -0.770022 0.455935 0.292586 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.032670 -0.000136 0.011643 -0.003722 0.004573 0.041813 -0.021501 -0.00000 -6.66646943e-01 1.35165607e+00 -6.44120094e-01 6.49911407e+01 -1.21023064e-01 6.37623173e+01 -1.96369435e-01 9.67197595e-01 5.61697248e+01 -2.3893 -0.0008 0.0005 0.0007 1.6873 3.8773 32.6062 41.9427 54.3613 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6035 41.9408 54.3609 68.3729 70.3256 85.9075 107.7952 154.7123 183.1834 187.6623 205.1058 221.2273 232.2665 248.8596 256.3375 272.0376 307.4097 319.7109 332.0308 341.0570 397.4286 440.3894 460.8294 479.9221 503.6347 519.1679 565.7777 607.7082 639.9568 684.3964 728.3067 774.5188 843.2918 922.5467 985.7581 1070.7589 1647.4737 1654.8099 1659.3633 1667.7601 1691.4441 1702.6801 1728.5262 3161.3251 3259.9136 3343.0111 3464.1137 3525.0083 3559.5612 3668.2147 3734.4342 3762.4121 3876.0709 3878.4983 3888.2209 3889.4940 3892.5000 4.5936 5.1568 4.5797 6.7630 7.0476 6.1427 4.3734 5.9027 2.9679 1.4500 5.2803 5.1576 1.1191 4.9380 1.5446 2.5578 1.5934 2.2701 1.1319 5.0889 1.0768 1.0443 1.0664 1.0506 1.0744 1.0680 1.0375 1.0922 1.0528 1.0678 1.0439 1.0615 1.0679 1.0577 1.0492 1.0406 1.0798 1.0748 1.0749 1.0717 1.0743 1.0657 1.0712 1.0685 1.0664 1.0640 1.0632 1.0609 1.0615 1.0516 1.0676 1.0747 1.0658 1.0661 1.0680 1.0664 1.0683 0.0029 0.0053 0.0080 0.0186 0.0205 0.0267 0.0299 0.0832 0.0587 0.0301 0.1309 0.1487 0.0356 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5897,.1669,-.1748;-3.5178,.3648,-.3274;-2.1995,.9534,.2651;2.1959,-1.1505,-2.8253;-1.1802,2.0676,1.2007;-1.4772,2.6305,1.9207;-.6555,-1.4371,-1.6232;-1.3625,-.7829,-1.5065;-.4034,1.5704,1.5343;-.5725,-1.8039,-.7194;1.7278,-.4703,-2.3337;.8258,-.8343,-2.1346;2.6334,.7969,-.17;2.7574,1.7057,-.4591;2.3651,.2939,-.9816;-.8296,-1.761,1.1427;-1.6484,-1.2617,1.0036;-.1928,-1.0994,1.4626;.936,.4251,1.8303;1.5984,.5549,1.0963;1.4425,.3501,2.6448; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5897,.1669,-.1748;-3.5178,.3648,-.3274;-2.1995,.9534,.2651;2.1959,-1.1505,-2.8253;-1.1802,2.0676,1.2007;-1.4772,2.6305,1.9207;-.6555,-1.4371,-1.6232;-1.3625,-.7829,-1.5065;-.4034,1.5704,1.5343;-.5725,-1.8039,-.7194;1.7278,-.4703,-2.3337;.8258,-.8343,-2.1346;2.6334,.7969,-.17;2.7574,1.7057,-.4591;2.3651,.2939,-.9816;-.8296,-1.761,1.1427;-1.6484,-1.2617,1.0036;-.1928,-1.0994,1.4626;.936,.4251,1.8303;1.5984,.5549,1.0963;1.4425,.3501,2.6448; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF112 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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 245 A 238 A 238 364 245 35 35 378.9155033089 21 21 21 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) -0.0165711455 0.000000 0.961212 0.000000 0.981995 1.560610 0.000000 5.626915 6.417339 5.770350 0.000000 2.737000 3.270961 1.776436 6.161397 0.000000 3.420192 3.788327 2.464771 7.093034 0.960909 0.000000 2.900314 3.622009 3.415337 3.107651 4.531319 5.457056 0.000000 2.044941 2.711700 2.618088 3.812598 3.935452 4.838393 0.970239 0.000000 3.109784 3.823535 2.284230 5.758941 0.980817 1.557601 4.367911 3.962910 0.000000 2.872236 3.678570 3.349538 3.539137 4.364037 5.239494 0.978907 1.511952 4.061269 0.000000 4.869065 5.678012 4.919887 0.960933 5.233530 6.163328 2.668300 3.214304 4.864987 3.110629 0.000000 4.063061 4.854975 4.255248 1.566601 4.854808 5.809753 1.679012 2.277147 4.555669 2.213147 0.992897 0.000000 5.260899 6.168381 4.854992 3.321735 4.247017 4.962838 4.233098 4.499832 3.567204 4.164566 2.665936 3.128500 0.000000 5.571392 6.418314 5.065799 3.751249 4.288509 4.944771 4.783368 4.925824 3.739383 4.844980 3.051084 3.604168 0.961753 0.000000 5.021622 5.919619 4.777566 2.348216 4.525216 5.352160 3.540074 3.915305 3.952664 3.619274 1.678790 2.229731 0.991751 1.555649 0.000000 2.924127 3.729163 3.164624 5.027007 3.845075 4.506648 2.790220 2.873835 3.381328 1.880250 4.504629 3.786749 4.500920 5.239375 4.352174 0.000000 2.077399 2.812803 2.399102 5.426813 3.367801 4.002406 2.813620 2.571303 3.138832 2.102407 4.812712 4.018934 4.893669 5.509615 4.740078 0.969017 0.000000 3.166935 4.050132 3.110418 4.908550 3.327646 3.971304 3.138501 3.206838 2.679012 2.324145 4.300726 3.747957 3.774701 4.501713 3.802366 0.972444 1.534798 0.000000 4.064157 4.949325 3.544054 5.073909 2.751809 3.270341 4.234101 4.228086 1.786934 3.707464 4.332215 4.161581 2.649700 3.193671 3.156991 2.892968 3.194897 1.932192 0.000000 4.393887 5.314044 3.908204 4.317875 3.165433 3.800909 4.055111 4.163066 2.286967 3.684246 3.582286 3.600746 1.653285 2.255495 2.230158 3.355711 3.721531 2.465580 0.997231 0.000000 4.923636 5.782662 4.392169 5.721957 3.451620 3.774770 5.080525 5.136639 2.475761 4.474171 5.053694 4.962404 3.088824 3.633304 3.742307 3.446153 3.852916 2.484554 0.962040 1.569696 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.182,-1.1878,-.7776;-2.9369,-1.5898,-1.2162;-2.1555,-.2479,-1.0606;3.4105,-1.5498,-.2723;-1.8649,1.5004,-1.183;-2.541,2.1774,-1.2716;.3951,-2.2278,.0524;-.3557,-2.0775,-.5435;-1.2911,1.7719,-.4353;.0758,-1.8183,.8822;2.682,-1.0295,-.6216;1.85,-1.5276,-.4084;2.2607,1.5651,-.177;2.3941,1.9798,-1.0344;2.484,.6076,-.307;-1.0532,-.6874,1.8731;-1.7576,-.849,1.2276;-.7393,.2104,1.6705;-.1306,1.8832,.919;.782,1.7804,.5304;-.0765,2.6022,1.5559; 1.2066119 0.9632812 0.7232780 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= 238 RedAO= T EigKep= 4.69D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.320097567751 -535.320097568 1 5.336127873178e+02 -2.024378696054e+03 5.765468790051e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT29.600S Mon Apr 24 14:33:00 2023 -19.14463 -19.13890 -19.13452 -19.12891 -19.11861 -19.10763 -19.10628 -1.03941 -1.02933 -1.02081 -1.01657 -1.00773 -0.99798 -0.98833 -0.56364 -0.55439 -0.54577 -0.54295 -0.53175 -0.51877 -0.51129 -0.44964 -0.42713 -0.42379 -0.40034 -0.38691 -0.37968 -0.35919 -0.34222 -0.33796 -0.32771 -0.32679 -0.31855 -0.30879 -0.29856 -0.00633 0.02407 0.03222 0.04769 0.05788 0.08278 0.09483 0.10974 0.11308 0.12531 0.13104 0.13591 0.14650 0.14994 0.15650 0.16679 0.17527 0.18770 0.19228 0.20798 0.21143 0.21875 0.22538 0.23540 0.23699 0.23844 0.24463 0.25969 0.26452 0.26639 0.27364 0.27579 0.28422 0.30183 0.30579 0.31262 0.33498 0.34017 0.36483 0.42278 0.43744 0.45590 0.48822 0.49424 0.50625 0.50810 0.53770 0.54791 0.55599 0.57837 0.58415 0.60396 0.61251 0.62883 0.63365 0.64059 0.90945 0.92665 0.93644 0.95143 0.96931 0.98132 0.98923 0.99687 1.01746 1.02753 1.03302 1.03825 1.04298 1.04875 1.05948 1.07536 1.07740 1.08628 1.09014 1.10497 1.13064 1.20309 1.23812 1.25261 1.26644 1.27306 1.28446 1.30282 1.31506 1.32306 1.33462 1.34957 1.35905 1.37644 1.38806 1.40895 1.44090 1.45027 1.46821 1.48417 1.51003 1.53393 1.54504 1.57055 1.60905 1.61671 1.64072 1.64750 1.67726 1.68545 1.72746 1.75341 1.77519 1.78122 1.82684 1.84746 2.00954 2.01310 2.02581 2.02801 2.03436 2.11766 2.17535 2.22643 2.29060 2.29958 2.31075 2.32504 2.33725 2.37426 2.44560 2.44683 2.48223 2.51023 2.52905 2.58836 2.61404 2.66247 2.68516 2.69461 2.72416 2.75923 2.78019 2.83155 3.06755 3.07979 3.09320 3.10802 3.11409 3.12335 3.13779 3.14061 3.14537 3.15341 3.16791 3.18272 3.18362 3.21262 3.28737 3.30503 3.30793 3.31028 3.31507 3.35501 3.40287 3.65994 3.67172 3.69389 3.70804 3.72031 3.74310 3.78177 3.88146 3.88968 3.89077 3.90448 3.91249 3.93182 3.94327 4.94409 4.97199 4.98079 4.99240 5.00753 5.02195 5.05055 5.35972 5.36534 5.39096 5.40601 5.42133 5.44328 5.48081 5.63519 5.65186 5.65928 5.66157 5.66746 5.67781 5.71523 49.85722 49.87769 49.88664 49.89411 49.91996 49.92647 49.93642 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 O H H H O H O H H H O H O H H O H H O H H -0.736566 0.296470 0.407426 0.274781 -0.659492 0.273693 -0.667771 0.336063 0.385664 0.343350 -0.724713 0.446210 -0.688293 0.263165 0.429701 -0.627520 0.303107 0.366227 -0.770022 0.455935 0.292586 -0.00000 -1.6944 3.4356 -1.6372 4.1659 -34.5303 -40.6424 -51.0452 -3.0579 5.5278 3.2582 7.5423 1.4302 -8.9725 -3.0579 5.5278 3.2582 -18.8006 42.4058 -10.7963 -12.9016 -12.7230 -21.0258 1.5802 14.4700 -2.5331 -13.7038 -752.8235 -678.6775 -365.3607 -64.8209 59.3524 -19.0720 22.4039 29.7085 31.0012 -193.2499 -202.6976 -140.6330 -23.2979 11.3756 12.1540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF112 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3200976 RMSD=1.335e-09 Dipole=-0.0990347,1.4061069,0.8362649 Quadrupole=4.2979237,-4.8113439,0.5134203,-3.7475594,-1.0205853,5.5169291 PG=C01 [X(H14O7)] 0 -2.5896796416 0.1669335942 -0.1748104862 0 -3.5178493955 0.3647904744 -0.3273930571 0 -2.199545005 0.9534115886 0.265145219 0 2.1958811092 -1.1505370706 -2.8252538925 0 -1.1802155741 2.0675970373 1.2007111226 0 -1.4771772859 2.6304807536 1.9206571311 0 -0.655518007 -1.4371110118 -1.6232161716 0 -1.3624546261 -0.7829002363 -1.5065448233 0 -0.4033692347 1.5703870839 1.5343185529 0 -0.5725298456 -1.8039131193 -0.7194304848 0 1.7278272471 -0.4703170368 -2.3337072227 0 0.8257717975 -0.8343057488 -2.1345754084 0 2.6333688243 0.7968534156 -0.1700329328 0 2.757449633 1.7056911187 -0.4591459165 0 2.3650823066 0.2939064807 -0.9815967308 0 -0.8296327224 -1.7610215948 1.1426642389 0 -1.6483509145 -1.2616765448 1.003561706 0 -0.1928159733 -1.0993742256 1.4625622621 0 0.9359553783 0.4250863488 1.8303391304 0 1.5983989292 0.5548609486 1.096311916 0 1.4425119823 0.3501386635 2.6447738629 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5897,.1669,-.1748;-3.5178,.3648,-.3274;-2.1995,.9534,.2651;2.1959,-1.1505,-2.8253;-1.1802,2.0676,1.2007;-1.4772,2.6305,1.9207;-.6555,-1.4371,-1.6232;-1.3625,-.7829,-1.5065;-.4034,1.5704,1.5343;-.5725,-1.8039,-.7194;1.7278,-.4703,-2.3337;.8258,-.8343,-2.1346;2.6334,.7969,-.17;2.7574,1.7057,-.4591;2.3651,.2939,-.9816;-.8296,-1.761,1.1427;-1.6484,-1.2617,1.0036;-.1928,-1.0994,1.4626;.936,.4251,1.8303;1.5984,.5549,1.0963;1.4425,.3501,2.6448; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF112 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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 245 A 238 A 238 364 245 35 35 378.9155033089 21 21 21 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) -0.0165711455 0.000000 0.961212 0.000000 0.981995 1.560610 0.000000 5.626915 6.417339 5.770350 0.000000 2.737000 3.270961 1.776436 6.161397 0.000000 3.420192 3.788327 2.464771 7.093034 0.960909 0.000000 2.900314 3.622009 3.415337 3.107651 4.531319 5.457056 0.000000 2.044941 2.711700 2.618088 3.812598 3.935452 4.838393 0.970239 0.000000 3.109784 3.823535 2.284230 5.758941 0.980817 1.557601 4.367911 3.962910 0.000000 2.872236 3.678570 3.349538 3.539137 4.364037 5.239494 0.978907 1.511952 4.061269 0.000000 4.869065 5.678012 4.919887 0.960933 5.233530 6.163328 2.668300 3.214304 4.864987 3.110629 0.000000 4.063061 4.854975 4.255248 1.566601 4.854808 5.809753 1.679012 2.277147 4.555669 2.213147 0.992897 0.000000 5.260899 6.168381 4.854992 3.321735 4.247017 4.962838 4.233098 4.499832 3.567204 4.164566 2.665936 3.128500 0.000000 5.571392 6.418314 5.065799 3.751249 4.288509 4.944771 4.783368 4.925824 3.739383 4.844980 3.051084 3.604168 0.961753 0.000000 5.021622 5.919619 4.777566 2.348216 4.525216 5.352160 3.540074 3.915305 3.952664 3.619274 1.678790 2.229731 0.991751 1.555649 0.000000 2.924127 3.729163 3.164624 5.027007 3.845075 4.506648 2.790220 2.873835 3.381328 1.880250 4.504629 3.786749 4.500920 5.239375 4.352174 0.000000 2.077399 2.812803 2.399102 5.426813 3.367801 4.002406 2.813620 2.571303 3.138832 2.102407 4.812712 4.018934 4.893669 5.509615 4.740078 0.969017 0.000000 3.166935 4.050132 3.110418 4.908550 3.327646 3.971304 3.138501 3.206838 2.679012 2.324145 4.300726 3.747957 3.774701 4.501713 3.802366 0.972444 1.534798 0.000000 4.064157 4.949325 3.544054 5.073909 2.751809 3.270341 4.234101 4.228086 1.786934 3.707464 4.332215 4.161581 2.649700 3.193671 3.156991 2.892968 3.194897 1.932192 0.000000 4.393887 5.314044 3.908204 4.317875 3.165433 3.800909 4.055111 4.163066 2.286967 3.684246 3.582286 3.600746 1.653285 2.255495 2.230158 3.355711 3.721531 2.465580 0.997231 0.000000 4.923636 5.782662 4.392169 5.721957 3.451620 3.774770 5.080525 5.136639 2.475761 4.474171 5.053694 4.962404 3.088824 3.633304 3.742307 3.446153 3.852916 2.484554 0.962040 1.569696 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.182,-1.1878,-.7776;-2.9369,-1.5898,-1.2162;-2.1555,-.2479,-1.0606;3.4105,-1.5498,-.2723;-1.8649,1.5004,-1.183;-2.541,2.1774,-1.2716;.3951,-2.2278,.0524;-.3557,-2.0775,-.5435;-1.2911,1.7719,-.4353;.0758,-1.8183,.8822;2.682,-1.0295,-.6216;1.85,-1.5276,-.4084;2.2607,1.5651,-.177;2.3941,1.9798,-1.0344;2.484,.6076,-.307;-1.0532,-.6874,1.8731;-1.7576,-.849,1.2276;-.7393,.2104,1.6705;-.1306,1.8832,.919;.782,1.7804,.5304;-.0765,2.6022,1.5559; 1.2066119 0.9632812 0.7232780 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= 238 RedAO= T EigKep= 4.69D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.320097567751 -535.320097568 1 5.336127873178e+02 -2.024378696054e+03 5.765468790051e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.1634 173.08 0.0226 0.000 35 36 0.69239 -535.056846868 2 Singlet-A 7.4802 165.75 0.0267 0.000 34 36 0.68507 3 Singlet-A 7.7066 160.88 0.0185 0.000 30 36 0.13230 31 36 -0.39763 31 37 0.13704 32 36 0.48864 32 37 -0.11463 33 36 -0.17504 4 Singlet-A 7.7572 159.83 0.0299 0.000 31 36 -0.15730 33 36 0.63296 33 37 0.13937 33 38 -0.17250 5 Singlet-A 7.8298 158.35 0.0496 0.000 31 36 0.49606 31 37 0.12876 32 36 0.42530 32 37 0.17623 6 Singlet-A 7.9755 155.46 0.0542 0.000 29 36 -0.12292 30 36 0.60685 30 37 -0.13037 31 37 -0.11299 32 36 -0.10139 32 38 0.10917 35 37 -0.17255 7 Singlet-A 8.0635 153.76 0.0025 0.000 30 36 0.16979 35 37 0.65209 35 38 0.15111 8 Singlet-A 8.1196 152.70 0.0952 0.000 29 36 0.64776 29 38 0.10374 35 37 -0.10005 9 Singlet-A 8.2587 150.13 0.0055 0.000 33 36 -0.11188 33 38 -0.12281 34 37 -0.22972 34 38 0.17525 35 37 -0.11275 35 38 0.57549 10 Singlet-A 8.3538 148.42 0.0051 0.000 33 38 0.11279 34 37 0.60990 35 38 0.27644 11 Singlet-A 8.4230 147.20 0.0344 0.000 33 36 0.16053 33 37 -0.29820 33 38 0.35204 33 39 0.10806 33 40 0.17219 34 37 -0.20295 34 38 -0.32636 35 38 0.20188 12 Singlet-A 8.5383 145.21 0.0431 0.000 28 36 0.10184 33 36 0.11321 33 37 -0.24908 33 38 0.25650 34 38 0.55099 13 Singlet-A 8.6133 143.94 0.0122 0.000 30 36 0.16021 31 36 0.15641 31 37 0.40312 31 38 0.12829 32 36 -0.15346 32 37 -0.38581 32 38 -0.15493 14 Singlet-A 8.6556 143.24 0.0044 0.000 28 36 -0.19912 31 36 -0.18090 31 37 0.31152 31 38 -0.17365 31 40 0.13825 32 36 -0.14060 32 37 0.39661 32 38 -0.18671 32 40 0.13698 15 Singlet-A 8.7019 142.48 0.0147 0.000 28 36 -0.20339 34 39 -0.11036 35 39 0.62422 35 41 0.11735 16 Singlet-A 8.7465 141.75 0.0035 0.000 28 36 -0.29670 31 37 -0.18974 33 37 0.44149 33 38 0.28807 33 40 0.16462 34 37 -0.10013 35 39 -0.15389 17 Singlet-A 8.7899 141.05 0.0149 0.000 28 36 0.48469 31 38 -0.11657 33 37 0.31551 33 38 0.19577 33 40 0.11951 35 39 0.18064 18 Singlet-A 8.8602 139.93 0.0129 0.000 28 36 0.15286 30 36 0.18860 30 37 0.35129 30 39 0.14226 31 37 -0.13503 31 38 0.26804 31 39 -0.17746 32 37 0.17701 32 38 -0.23359 32 39 0.21170 19 Singlet-A 8.9548 138.46 0.0042 0.000 29 36 0.10781 29 37 -0.24635 29 39 -0.11815 30 37 0.20811 30 38 0.12109 31 37 0.17817 31 38 0.18857 31 39 0.14249 32 37 0.17553 32 38 0.43832 32 39 0.10763 20 Singlet-A 9.0276 137.34 0.0160 0.000 30 37 0.41697 30 38 0.21951 31 37 -0.15857 31 38 -0.41281 32 39 -0.10647 35 40 -0.16084 PT1527S Mon Apr 24 14:36:13 2023 -19.14463 -19.13890 -19.13452 -19.12891 -19.11861 -19.10763 -19.10628 -1.03941 -1.02933 -1.02081 -1.01657 -1.00773 -0.99798 -0.98833 -0.56364 -0.55439 -0.54577 -0.54295 -0.53175 -0.51877 -0.51129 -0.44964 -0.42713 -0.42379 -0.40034 -0.38691 -0.37968 -0.35919 -0.34222 -0.33796 -0.32771 -0.32679 -0.31855 -0.30879 -0.29856 -0.00633 0.02407 0.03222 0.04769 0.05788 0.08278 0.09483 0.10974 0.11308 0.12531 0.13104 0.13591 0.14650 0.14994 0.15650 0.16679 0.17527 0.18770 0.19228 0.20798 0.21143 0.21875 0.22538 0.23540 0.23699 0.23844 0.24463 0.25969 0.26452 0.26639 0.27364 0.27579 0.28422 0.30183 0.30579 0.31262 0.33498 0.34017 0.36483 0.42278 0.43744 0.45590 0.48822 0.49424 0.50625 0.50810 0.53770 0.54791 0.55599 0.57837 0.58415 0.60396 0.61251 0.62883 0.63365 0.64059 0.90945 0.92665 0.93644 0.95143 0.96931 0.98132 0.98923 0.99687 1.01746 1.02753 1.03302 1.03825 1.04298 1.04875 1.05948 1.07536 1.07740 1.08628 1.09014 1.10497 1.13064 1.20309 1.23812 1.25261 1.26644 1.27306 1.28446 1.30282 1.31506 1.32306 1.33462 1.34957 1.35905 1.37644 1.38806 1.40895 1.44090 1.45027 1.46821 1.48417 1.51003 1.53393 1.54504 1.57055 1.60905 1.61671 1.64072 1.64750 1.67726 1.68545 1.72746 1.75341 1.77519 1.78122 1.82684 1.84746 2.00954 2.01310 2.02581 2.02801 2.03436 2.11766 2.17535 2.22643 2.29060 2.29958 2.31075 2.32504 2.33725 2.37426 2.44560 2.44683 2.48223 2.51023 2.52905 2.58836 2.61404 2.66247 2.68516 2.69461 2.72416 2.75923 2.78019 2.83155 3.06755 3.07979 3.09320 3.10802 3.11409 3.12335 3.13779 3.14061 3.14537 3.15341 3.16791 3.18272 3.18362 3.21262 3.28737 3.30503 3.30793 3.31028 3.31507 3.35501 3.40287 3.65994 3.67172 3.69389 3.70804 3.72031 3.74310 3.78177 3.88146 3.88968 3.89077 3.90448 3.91249 3.93182 3.94327 4.94409 4.97199 4.98079 4.99240 5.00753 5.02195 5.05055 5.35972 5.36534 5.39096 5.40601 5.42133 5.44328 5.48081 5.63519 5.65186 5.65928 5.66157 5.66746 5.67781 5.71523 49.85722 49.87769 49.88664 49.89411 49.91996 49.92647 49.93642 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 O H H H O H O H H H O H O H H O H H O H H -0.736566 0.296470 0.407426 0.274781 -0.659492 0.273693 -0.667771 0.336063 0.385664 0.343350 -0.724713 0.446210 -0.688293 0.263165 0.429701 -0.627520 0.303107 0.366227 -0.770022 0.455935 0.292586 0.00000 -1.6944 3.4356 -1.6372 4.1659 -34.5303 -40.6424 -51.0452 -3.0579 5.5278 3.2582 7.5423 1.4302 -8.9725 -3.0579 5.5278 3.2582 -18.8006 42.4058 -10.7963 -12.9016 -12.7230 -21.0258 1.5802 14.4700 -2.5331 -13.7038 -752.8235 -678.6775 -365.3607 -64.8209 59.3524 -19.0720 22.4039 29.7085 31.0012 -193.2499 -202.6976 -140.6330 -23.2979 11.3756 12.1540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF112 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3200976 RMSD=1.335e-09 PG=C01 [X(H14O7)] 0 -2.5896796416 0.1669335942 -0.1748104862 0 -3.5178493955 0.3647904744 -0.3273930571 0 -2.199545005 0.9534115886 0.265145219 0 2.1958811092 -1.1505370706 -2.8252538925 0 -1.1802155741 2.0675970373 1.2007111226 0 -1.4771772859 2.6304807536 1.9206571311 0 -0.655518007 -1.4371110118 -1.6232161716 0 -1.3624546261 -0.7829002363 -1.5065448233 0 -0.4033692347 1.5703870839 1.5343185529 0 -0.5725298456 -1.8039131193 -0.7194304848 0 1.7278272471 -0.4703170368 -2.3337072227 0 0.8257717975 -0.8343057488 -2.1345754084 0 2.6333688243 0.7968534156 -0.1700329328 0 2.757449633 1.7056911187 -0.4591459165 0 2.3650823066 0.2939064807 -0.9815967308 0 -0.8296327224 -1.7610215948 1.1426642389 0 -1.6483509145 -1.2616765448 1.003561706 0 -0.1928159733 -1.0993742256 1.4625622621 0 0.9359553783 0.4250863488 1.8303391304 0 1.5983989292 0.5548609486 1.096311916 0 1.4425119823 0.3501386635 2.6447738629 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.5897,.1669,-.1748;-3.5178,.3648,-.3274;-2.1995,.9534,.2651;2.1959,-1.1505,-2.8253;-1.1802,2.0676,1.2007;-1.4772,2.6305,1.9207;-.6555,-1.4371,-1.6232;-1.3625,-.7829,-1.5065;-.4034,1.5704,1.5343;-.5725,-1.8039,-.7194;1.7278,-.4703,-2.3337;.8258,-.8343,-2.1346;2.6334,.7969,-.17;2.7574,1.7057,-.4591;2.3651,.2939,-.9816;-.8296,-1.761,1.1427;-1.6484,-1.2617,1.0036;-.1928,-1.0994,1.4626;.936,.4251,1.8303;1.5984,.5549,1.0963;1.4425,.3501,2.6448; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF112 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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 441 A 399 A 399 560 441 35 35 378.9155033089 21 21 21 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) -0.0165711455 0.000000 0.961212 0.000000 0.981995 1.560610 0.000000 5.626915 6.417339 5.770350 0.000000 2.737000 3.270961 1.776436 6.161397 0.000000 3.420192 3.788327 2.464771 7.093034 0.960909 0.000000 2.900314 3.622009 3.415337 3.107651 4.531319 5.457056 0.000000 2.044941 2.711700 2.618088 3.812598 3.935452 4.838393 0.970239 0.000000 3.109784 3.823535 2.284230 5.758941 0.980817 1.557601 4.367911 3.962910 0.000000 2.872236 3.678570 3.349538 3.539137 4.364037 5.239494 0.978907 1.511952 4.061269 0.000000 4.869065 5.678012 4.919887 0.960933 5.233530 6.163328 2.668300 3.214304 4.864987 3.110629 0.000000 4.063061 4.854975 4.255248 1.566601 4.854808 5.809753 1.679012 2.277147 4.555669 2.213147 0.992897 0.000000 5.260899 6.168381 4.854992 3.321735 4.247017 4.962838 4.233098 4.499832 3.567204 4.164566 2.665936 3.128500 0.000000 5.571392 6.418314 5.065799 3.751249 4.288509 4.944771 4.783368 4.925824 3.739383 4.844980 3.051084 3.604168 0.961753 0.000000 5.021622 5.919619 4.777566 2.348216 4.525216 5.352160 3.540074 3.915305 3.952664 3.619274 1.678790 2.229731 0.991751 1.555649 0.000000 2.924127 3.729163 3.164624 5.027007 3.845075 4.506648 2.790220 2.873835 3.381328 1.880250 4.504629 3.786749 4.500920 5.239375 4.352174 0.000000 2.077399 2.812803 2.399102 5.426813 3.367801 4.002406 2.813620 2.571303 3.138832 2.102407 4.812712 4.018934 4.893669 5.509615 4.740078 0.969017 0.000000 3.166935 4.050132 3.110418 4.908550 3.327646 3.971304 3.138501 3.206838 2.679012 2.324145 4.300726 3.747957 3.774701 4.501713 3.802366 0.972444 1.534798 0.000000 4.064157 4.949325 3.544054 5.073909 2.751809 3.270341 4.234101 4.228086 1.786934 3.707464 4.332215 4.161581 2.649700 3.193671 3.156991 2.892968 3.194897 1.932192 0.000000 4.393887 5.314044 3.908204 4.317875 3.165433 3.800909 4.055111 4.163066 2.286967 3.684246 3.582286 3.600746 1.653285 2.255495 2.230158 3.355711 3.721531 2.465580 0.997231 0.000000 4.923636 5.782662 4.392169 5.721957 3.451620 3.774770 5.080525 5.136639 2.475761 4.474171 5.053694 4.962404 3.088824 3.633304 3.742307 3.446153 3.852916 2.484554 0.962040 1.569696 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.182,-1.1878,-.7776;-2.9369,-1.5898,-1.2162;-2.1555,-.2479,-1.0606;3.4105,-1.5498,-.2723;-1.8649,1.5004,-1.183;-2.541,2.1774,-1.2716;.3951,-2.2278,.0524;-.3557,-2.0775,-.5435;-1.2911,1.7719,-.4353;.0758,-1.8183,.8822;2.682,-1.0295,-.6216;1.85,-1.5276,-.4084;2.2607,1.5651,-.177;2.3941,1.9798,-1.0344;2.484,.6076,-.307;-1.0532,-.6874,1.8731;-1.7576,-.849,1.2276;-.7393,.2104,1.6705;-.1306,1.8832,.919;.782,1.7804,.5304;-.0765,2.6022,1.5559; 1.2066119 0.9632812 0.7232780 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= 399 RedAO= T EigKep= 3.25D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 435 435 435 435 435 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.325773222603 -535.341635589705 -0.015862367101 -535.341732495256 -0.000096905551 -535.341789220399 -0.000056725143 -535.341804333756 -0.000015113357 -535.341804476074 -0.000000142318 -535.341804544547 -0.000000068473 -535.341804546763 -0.000000002216 -535.341804546825 -0.000000000062 -535.341804547 9 5.335516480660e+02 -2.024441172227e+03 5.766487874511e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT494.600S Mon Apr 24 14:37:15 2023 -19.14268 -19.13725 -19.13278 -19.12824 -19.11816 -19.10764 -19.10651 -1.03682 -1.02668 -1.01859 -1.01416 -1.00609 -0.99622 -0.98688 -0.56079 -0.55161 -0.54305 -0.54100 -0.53007 -0.51720 -0.51016 -0.44848 -0.42621 -0.42326 -0.39983 -0.38657 -0.38015 -0.35945 -0.34124 -0.33684 -0.32733 -0.32606 -0.31865 -0.30916 -0.29934 -0.00664 0.02344 0.03134 0.04722 0.05673 0.08171 0.09419 0.10961 0.11283 0.12485 0.13100 0.13556 0.14559 0.14911 0.15504 0.16563 0.17361 0.18634 0.19136 0.20394 0.20862 0.21470 0.22211 0.23185 0.23359 0.23619 0.24271 0.25682 0.26001 0.26463 0.26815 0.27174 0.28082 0.29407 0.30319 0.30692 0.32511 0.33406 0.35329 0.40808 0.42050 0.42845 0.46791 0.47580 0.47945 0.48518 0.48773 0.51151 0.52941 0.53251 0.54400 0.54850 0.56404 0.57312 0.58273 0.60144 0.60507 0.61708 0.63276 0.63963 0.65704 0.66698 0.68947 0.70121 0.72466 0.74042 0.74953 0.77609 0.78189 0.79484 0.80362 0.81050 0.81795 0.83583 0.83867 0.84108 0.85672 0.86460 0.86930 0.88830 0.89151 0.90963 0.91332 0.92640 0.94045 0.94750 0.95225 0.96085 0.96822 0.97042 0.97635 0.99766 1.02383 1.02953 1.04288 1.05230 1.05330 1.06358 1.07940 1.08513 1.09742 1.11058 1.11681 1.12054 1.12746 1.13869 1.14729 1.15537 1.17520 1.18205 1.18964 1.19880 1.20336 1.21444 1.23627 1.25258 1.25353 1.27132 1.29615 1.30238 1.31088 1.32369 1.33037 1.34169 1.35715 1.38426 1.40699 1.41205 1.43496 1.47483 1.48169 1.50243 1.52215 1.52609 1.54476 1.55447 1.56463 1.57847 1.60986 1.62726 1.63509 1.65768 1.68165 1.69853 1.73561 1.76977 1.83655 1.85146 1.87509 1.89646 1.91344 1.93760 1.96921 2.02384 2.08485 2.14267 2.18181 2.20790 2.22006 2.24907 2.27677 2.65960 2.68753 2.70057 2.70611 2.72849 2.73449 2.75906 2.77531 2.80524 2.84631 2.86009 2.89041 2.91753 2.93786 3.08541 3.09772 3.11880 3.13608 3.14640 3.16690 3.17812 3.19455 3.20788 3.24563 3.30027 3.30659 3.31135 3.32370 3.33761 3.34584 3.35537 3.37005 3.38255 3.39309 3.40808 3.41352 3.42573 3.43139 3.44948 3.45277 3.47053 3.48015 3.49503 3.52487 3.54031 3.54686 3.55527 3.58495 3.62600 3.75969 3.77872 3.81669 3.82312 3.83644 3.88042 3.96171 3.98089 4.00180 4.00658 4.02527 4.03289 4.07057 4.11524 4.13895 4.15662 4.16171 4.20237 4.21873 4.24643 4.28639 4.29451 4.30215 4.32448 4.32850 4.35331 4.36860 4.39212 4.62919 4.63415 4.63582 4.64705 4.65374 4.70048 4.73991 4.79984 4.83351 4.83988 4.84706 4.87307 4.87535 4.90215 5.01990 5.04772 5.07909 5.10423 5.11932 5.12923 5.13696 5.16088 5.16446 5.17502 5.18549 5.20061 5.20479 5.23101 5.24262 5.25104 5.26324 5.26593 5.27960 5.29036 5.31722 5.33433 5.35303 5.36685 5.38267 5.39582 5.40485 5.43247 5.43554 5.46087 5.47249 5.47513 5.49051 5.50142 5.51562 5.54555 5.56800 5.56928 5.58538 5.58586 5.59564 5.61010 5.61965 5.63462 5.63630 5.64575 5.68214 5.72413 5.73357 5.76074 5.78457 5.78734 5.79883 5.82356 5.84294 5.90789 6.91144 6.94376 6.95144 6.97289 6.98983 6.99315 7.00234 7.01593 7.02914 7.05345 7.06944 7.07528 7.07945 7.12092 14.34627 14.34906 14.36684 14.37428 14.37452 14.38395 14.39289 14.40508 14.40769 14.41070 14.41835 14.42753 14.43174 14.44217 14.44533 14.44958 14.45771 14.46221 14.46489 14.47244 14.50615 14.64875 14.65322 14.65880 14.66464 14.67032 14.67298 14.72064 15.03424 15.05565 15.06302 15.06337 15.06746 15.10662 15.11777 49.98904 50.00261 50.00631 50.01327 50.03464 50.03636 50.07186 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 O H H H O H O H H H O H O H H O H H O H H -0.657543 0.250602 0.423611 0.232859 -0.660294 0.230893 -0.697115 0.315493 0.420342 0.355649 -0.743934 0.508316 -0.717559 0.228870 0.484632 -0.640493 0.286929 0.369499 -0.765380 0.525180 0.249443 -0.00000 -1.5430 3.2362 -1.5308 3.8983 -34.7923 -40.4047 -50.2045 -2.7781 5.3266 3.0388 7.0082 1.3958 -8.4040 -2.7781 5.3266 3.0388 -17.1593 40.2511 -9.6002 -12.2809 -12.3703 -20.5975 1.3776 13.8546 -2.0551 -12.8984 -755.3302 -675.6275 -358.0336 -62.2037 57.8947 -17.6115 22.2375 27.8041 28.1472 -193.5405 -201.4759 -139.5688 -22.6553 11.4761 11.9535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF112 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3418045 RMSD=5.809e-09 Dipole=-0.0742518,1.3183461,0.7802264 Quadrupole=4.0915148,-4.4705431,0.3790283,-3.5406875,-0.8631487,5.1932554 PG=C01 [X(H14O7)] 0 -2.5896796416 0.1669335942 -0.1748104862 0 -3.5178493955 0.3647904744 -0.3273930571 0 -2.199545005 0.9534115886 0.265145219 0 2.1958811092 -1.1505370706 -2.8252538925 0 -1.1802155741 2.0675970373 1.2007111226 0 -1.4771772859 2.6304807536 1.9206571311 0 -0.655518007 -1.4371110118 -1.6232161716 0 -1.3624546261 -0.7829002363 -1.5065448233 0 -0.4033692347 1.5703870839 1.5343185529 0 -0.5725298456 -1.8039131193 -0.7194304848 0 1.7278272471 -0.4703170368 -2.3337072227 0 0.8257717975 -0.8343057488 -2.1345754084 0 2.6333688243 0.7968534156 -0.1700329328 0 2.757449633 1.7056911187 -0.4591459165 0 2.3650823066 0.2939064807 -0.9815967308 0 -0.8296327224 -1.7610215948 1.1426642389 0 -1.6483509145 -1.2616765448 1.003561706 0 -0.1928159733 -1.0993742256 1.4625622621 0 0.9359553783 0.4250863488 1.8303391304 0 1.5983989292 0.5548609486 1.096311916 0 1.4425119823 0.3501386635 2.6447738629