Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF62 water 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 scrf=(smd,Solvent=Water) 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:-1.7245,1.4945,.2723;-1.2786,1.2628,1.1162;-1.8267,.634,-.1676;1.1326,-.281,-2.8324;.2966,2.3423,-1.3138;-.1245,2.7087,-2.0971;-1.4394,-1.1146,-.867;-.6248,-.864,-1.3521;-.4527,2.1105,-.7137;-1.9668,-1.6279,-1.4861;.9255,-.1905,-1.8969;.7547,.7725,-1.7427;2.4504,-1.242,.1518;2.7651,-.4708,.6326;1.9986,-.8691,-.6307;.0557,-1.8124,1.4646;-.5515,-1.7269,.71;.9366,-1.6644,1.0644;-.4593,.6305,2.5589;-1.1842,.484,3.1742;-.2479,-.2666,2.2113; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071458/Gau-17672.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071458/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF6 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF62 water 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 R22 R23 1 1 1 2 3 4 5 5 5 7 7 7 8 11 11 13 13 13 16 16 16 19 19 2 3 9 19 7 11 6 9 12 8 10 17 11 12 15 14 15 18 17 18 21 20 21 0.9822 0.9718 1.7231 1.7755 1.9226 0.9624 0.9618 0.9876 1.6906 0.9807 0.9618 1.9105 1.7759 0.9902 1.7931 0.9618 0.9775 1.8173 0.9723 0.9788 1.7433 0.9621 0.9851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 6 6 9 3 3 3 8 8 10 4 4 4 8 8 12 14 14 15 17 17 18 7 2 2 20 1 1 1 3 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 17 19 19 19 3 9 9 7 9 12 12 8 10 17 10 17 17 8 12 15 12 15 15 15 18 18 18 21 21 16 20 21 21 103.165 103.9415 97.7635 161.581 104.6034 105.4103 98.1485 96.5999 127.526 94.8685 105.8691 95.9762 127.9608 116.7706 106.2527 121.4701 99.8166 99.3384 111.185 104.2123 102.0004 96.0653 103.3809 98.382 101.4101 163.529 103.0724 97.8519 104.4041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 7 1 5 11 13 16 1 7 1 5 11 13 16 2 8 9 12 15 18 21 2 8 9 12 15 18 21 19 11 5 11 13 16 19 19 11 5 11 13 16 19 11 1 8 3 2 1 3 11 1 8 3 2 1 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.0702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.2864 172.6112 171.8846 171.5383 172.6789 174.9168 185.7398 172.0601 180.6696 182.0562 175.4629 176.4178 180.3646 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 2 2 3 3 3 3 9 9 2 9 1 1 1 6 6 6 9 9 9 3 3 3 10 10 10 17 17 17 3 8 10 4 4 8 8 12 12 14 14 15 15 18 21 17 17 18 18 1 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 5 5 5 5 19 19 19 19 3 3 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 13 13 13 13 13 13 16 16 16 16 17 17 19 19 19 19 6 12 6 12 20 21 20 21 7 7 8 10 17 4 8 15 4 8 15 4 12 15 4 12 15 4 12 15 16 16 16 14 18 14 18 14 18 17 21 17 21 7 7 2 20 2 20 -171.1545 81.7874 83.9032 -23.1549 -92.4654 13.7242 167.228 -86.5824 -47.0667 59.2898 -50.7372 -166.5828 45.8691 31.8197 -89.2292 168.9008 138.7212 17.6723 -84.1977 -124.2052 -10.3918 102.0631 7.8643 121.6777 -125.8674 140.9218 -105.2648 7.19 -55.9943 41.1807 156.6726 116.0998 -141.4966 -115.1453 -12.7417 -12.1726 90.231 120.4567 20.3008 15.1517 -85.0042 -46.5817 57.3401 -14.3565 90.5385 90.7818 -164.3232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 389.5958616621 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= 3.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 25 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00102 0.00312 0.00407 0.00499 0.00638 0.00776 0.00980 0.01503 0.01680 0.01860 0.02254 0.02561 0.03106 0.03781 0.03983 0.04321 0.04356 0.04702 0.04734 0.04848 0.05085 0.05200 0.05440 0.05644 0.05844 0.06021 0.06191 0.06436 0.06573 0.06770 0.07165 0.07201 0.07401 0.07783 0.08129 0.08239 0.08800 0.09896 0.10141 0.12034 0.14167 0.15146 0.46399 0.46932 0.47827 0.49319 0.49534 0.50143 0.51481 0.51883 0.53870 0.55039 0.55090 0.55229 0.55607 0.69525 -1.21508667e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 1.85453 1.84719 3.33703 3.44519 3.51548 1.82381 1.82422 1.86636 3.30819 1.85615 1.82326 3.52683 3.41841 1.86706 3.39233 1.82379 1.85604 3.45299 1.84714 1.85418 3.33929 1.82363 1.86512 1.81246 1.82621 1.70629 2.90438 1.83744 1.95447 1.73316 1.75479 2.24026 1.57457 1.85870 1.73653 2.20409 2.13044 1.85708 2.08154 1.75404 1.71346 1.89382 1.83393 1.93053 1.69355 1.80308 1.75650 1.83085 2.89745 1.95634 1.65241 1.83600 2.99116 2.89361 3.00523 2.97061 3.03630 3.01361 3.01676 3.21002 2.94621 3.19113 3.23770 3.03179 3.01568 3.18227 -2.67720 1.60134 1.76165 -0.24299 -1.67960 0.19499 2.85806 -1.55054 -1.01808 0.85344 -0.80372 -2.91622 0.93640 0.54303 -1.69350 2.84672 2.45867 0.22213 -1.52083 -2.21706 -0.17597 1.73193 0.15919 2.20028 -2.17500 2.49036 -1.75174 0.15616 -1.09346 0.66456 2.73596 1.70524 -2.61778 -2.25737 -0.29720 -0.46037 1.49980 2.19661 0.39752 0.31374 -1.48535 -0.73127 1.15818 -0.21726 1.76082 1.63453 -2.67058 -0.00009 -0.00009 -0.00000 0.00005 -0.00004 -0.00005 -0.00012 -0.00003 0.00000 -0.00011 -0.00006 -0.00003 0.00002 0.00009 0.00007 -0.00008 -0.00008 0.00000 -0.00011 -0.00007 -0.00004 -0.00006 -0.00005 0.00000 0.00007 -0.00002 -0.00002 0.00004 0.00003 -0.00009 0.00004 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00011 -0.00001 0.00001 0.00005 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00004 0.00000 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00003 0.00003 0.00002 -0.00002 -0.00000 -0.00004 -0.00001 -0.00001 -0.00011 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00012 0.00000 -0.00001 -0.00004 -0.00007 0.00001 0.00021 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00011 -0.00001 0.00000 -0.00004 -0.00002 -0.00005 -0.00002 0.00005 0.00001 0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00009 -0.00007 0.00002 0.00001 -0.00002 0.00006 -0.00004 0.00004 0.00001 0.00001 0.00001 0.00011 0.00007 0.00005 0.00005 0.00010 -0.00017 0.00005 0.00012 -0.00014 -0.00001 0.00008 0.00004 -0.00002 -0.00021 -0.00015 0.00033 0.00000 -0.00007 0.00006 -0.00001 -0.00042 -0.00028 -0.00036 -0.00022 0.00008 0.00003 0.00002 0.00006 0.00002 -0.00012 -0.00013 -0.00005 -0.00007 -0.00008 -0.00000 -0.00005 0.00002 0.00005 -0.00009 -0.00001 0.00002 -0.00008 -0.00000 0.00003 0.00005 0.00003 0.00002 -0.00002 -0.00001 -0.00016 -0.00016 -0.00009 -0.00008 0.00029 0.00024 0.00024 0.00019 -0.00003 -0.00001 0.00009 0.00015 0.00003 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00011 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00012 0.00000 -0.00001 -0.00004 -0.00007 0.00001 0.00021 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00011 -0.00001 0.00000 -0.00004 -0.00002 -0.00005 -0.00002 0.00005 0.00001 0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00009 -0.00007 0.00002 0.00001 -0.00002 0.00006 -0.00004 0.00004 0.00001 0.00001 0.00001 0.00011 0.00007 0.00005 0.00005 0.00010 -0.00017 0.00005 0.00012 -0.00014 -0.00001 0.00008 0.00004 -0.00002 -0.00021 -0.00015 0.00033 0.00000 -0.00007 0.00006 -0.00001 -0.00042 -0.00028 -0.00036 -0.00022 0.00008 0.00003 0.00002 0.00006 0.00002 -0.00012 -0.00013 -0.00005 -0.00007 -0.00008 -0.00000 -0.00005 0.00002 0.00005 -0.00009 -0.00001 0.00002 -0.00008 -0.00000 0.00003 0.00005 0.00003 0.00002 -0.00002 -0.00001 -0.00016 -0.00016 -0.00009 -0.00008 0.00029 0.00024 0.00024 0.00019 -0.00003 -0.00001 0.00009 0.00015 0.00003 0.00009 1.85452 1.84719 3.33692 3.44519 3.51546 1.82380 1.82420 1.86635 3.30806 1.85615 1.82325 3.52679 3.41834 1.86707 3.39254 1.82379 1.85601 3.45297 1.84713 1.85417 3.33918 1.82362 1.86512 1.81242 1.82618 1.70624 2.90435 1.83749 1.95449 1.73319 1.75477 2.24025 1.57460 1.85869 1.73653 2.20410 2.13043 1.85708 2.08153 1.75413 1.71339 1.89385 1.83393 1.93051 1.69361 1.80304 1.75655 1.83086 2.89746 1.95635 1.65252 1.83607 2.99121 2.89366 3.00533 2.97044 3.03635 3.01373 3.01662 3.21001 2.94629 3.19117 3.23768 3.03158 3.01554 3.18260 -2.67720 1.60127 1.76171 -0.24301 -1.68002 0.19471 2.85769 -1.55076 -1.01800 0.85347 -0.80370 -2.91616 0.93642 0.54291 -1.69363 2.84666 2.45860 0.22205 -1.52084 -2.21711 -0.17595 1.73198 0.15910 2.20027 -2.17498 2.49028 -1.75174 0.15619 -1.09341 0.66459 2.73598 1.70523 -2.61779 -2.25753 -0.29735 -0.46046 1.49972 2.19690 0.39776 0.31398 -1.48516 -0.73130 1.15817 -0.21717 1.76097 1.63456 -2.67049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000038 0.000662 0.000125 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.250633e-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 1 1 1 2 3 4 5 5 5 7 7 7 8 11 11 13 13 13 16 16 16 19 19 2 3 9 19 7 11 6 9 12 8 10 17 11 12 15 14 15 18 17 18 21 20 21 0.9814 0.9775 1.7659 1.8231 1.8603 0.9651 0.9653 0.9876 1.7506 0.9822 0.9648 1.8663 1.8089 0.988 1.7951 0.9651 0.9822 1.8272 0.9775 0.9812 1.7671 0.965 0.987 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 3 1 6 6 9 3 3 3 8 8 10 4 4 4 8 8 12 14 14 15 17 17 18 7 2 2 20 1 1 1 3 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 17 19 19 19 3 9 9 7 9 12 12 8 10 17 10 17 17 8 12 15 12 15 15 15 18 18 18 21 21 16 20 21 21 103.8461 104.6339 97.763 166.4085 105.2778 111.9831 99.3028 100.5421 128.3572 90.2164 106.4959 99.4958 126.2851 122.0655 106.4027 119.2636 100.4992 98.1738 108.5081 105.0764 110.6112 97.0331 103.3087 100.6403 104.8999 166.0117 112.0899 94.6759 105.1953 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 1 7 1 5 11 13 16 1 7 1 5 11 13 2 8 9 12 15 18 21 2 8 9 12 15 18 19 11 5 11 13 16 19 19 11 5 11 13 16 11 1 8 3 2 1 3 11 1 8 3 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.3811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.7919 172.1871 170.2034 173.9673 172.6672 172.8479 183.9204 168.8055 182.8382 185.5067 173.7087 172.7859 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 2 2 3 3 3 3 9 9 2 9 1 1 1 6 6 6 9 9 9 3 3 3 10 10 10 17 17 17 3 8 10 4 4 8 8 12 12 14 14 15 15 18 21 17 17 18 1 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 5 5 5 5 19 19 19 19 3 3 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 13 13 13 13 13 13 16 16 16 16 17 17 19 19 19 6 12 6 12 20 21 20 21 7 7 8 10 17 4 8 15 4 8 15 4 12 15 4 12 15 4 12 15 16 16 16 14 18 14 18 14 18 17 21 17 21 7 7 2 20 2 -153.3923 91.75 100.9352 -13.9226 -96.234 11.1721 163.7545 -88.8394 -58.3316 48.8986 -46.0498 -167.087 53.6515 31.1135 -97.0306 163.1048 140.8714 12.7272 -87.1374 -127.0284 -10.0826 99.2321 9.1211 126.0669 -124.6184 142.6869 -100.3673 8.9474 -62.6504 38.0767 156.759 97.7031 -149.9875 -129.3376 -17.0282 -26.3771 85.9323 125.8563 22.7763 17.9758 -85.1042 -41.8989 66.3588 -12.4478 100.8873 93.6518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0181478407 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.7245,1.4945,.2723;-1.2786,1.2628,1.1162;-1.8267,.634,-.1676;1.1326,-.281,-2.8324;.2966,2.3423,-1.3138;-.1245,2.7087,-2.0971;-1.4394,-1.1146,-.867;-.6248,-.8641,-1.3521;-.4527,2.1105,-.7137;-1.9668,-1.6279,-1.4861;.9255,-.1905,-1.8969;.7547,.7725,-1.7427;2.4504,-1.242,.1518;2.7651,-.4708,.6326;1.9986,-.8691,-.6307;.0557,-1.8124,1.4646;-.5515,-1.7269,.71;.9366,-1.6644,1.0644;-.4593,.6305,2.5589;-1.1842,.484,3.1742;-.2479,-.2667,2.2113; 0.000000 0.982187 0.000000 0.971838 1.530999 0.000000 4.577620 4.877376 4.086015 0.000000 2.705449 3.090618 2.956421 3.144288 0.000000 3.106180 3.707864 3.305239 3.325510 0.961848 0.000000 2.861221 3.100117 1.922644 3.342601 3.894022 4.226034 0.000000 3.067726 3.323181 2.256478 2.370584 3.336343 3.683714 0.980670 0.000000 1.723110 2.179292 2.089497 3.566653 0.987598 1.542563 3.376086 3.047121 0.000000 3.591720 3.949937 2.621906 3.637757 4.573357 4.751157 0.961800 1.550030 4.106688 0.000000 3.816716 4.006138 3.353305 0.962417 2.674100 3.090009 2.739944 1.775884 2.931544 3.255824 0.000000 3.275334 3.542329 3.027106 1.562088 1.690559 2.155765 3.023566 2.175735 2.075244 3.637933 0.990178 0.000000 4.993260 4.594509 4.681289 3.400813 4.431056 5.224549 4.022991 3.443984 4.518388 4.726879 2.761875 3.243907 0.000000 4.914110 4.426137 4.790092 3.834978 4.218459 5.090208 4.510083 3.947748 4.339255 5.312152 3.140192 3.351049 0.961780 0.000000 4.501498 4.282153 4.135969 2.437863 3.698203 4.411200 3.454804 2.720715 3.859199 4.126969 1.793078 2.340687 0.977504 1.530417 0.000000 3.940311 3.370202 3.491710 4.687088 5.003885 5.758304 2.856297 3.048926 4.515722 3.582088 3.832262 4.178130 2.789805 3.135719 3.009087 0.000000 3.456185 3.103567 2.823157 4.180345 4.623174 5.266568 1.910539 2.236519 4.094154 2.614548 3.367142 3.737496 3.091563 3.547322 3.005992 0.972324 0.000000 4.205671 3.671292 3.799498 4.139699 4.703112 5.499551 3.110939 2.986271 4.397863 3.864770 3.307787 3.721746 1.817310 2.225861 2.152563 0.978800 1.531000 0.000000 2.752432 1.775523 3.050198 5.694837 4.301163 5.109784 3.967692 4.190110 3.591700 4.871901 4.737715 4.471895 4.215044 3.914095 4.296942 2.725848 2.997409 3.073874 0.000000 3.119947 2.202435 3.406319 6.483213 5.078258 5.818871 4.353351 4.755791 4.277409 5.176033 5.533700 5.293250 5.032313 4.792530 5.141834 3.119843 3.370598 3.683052 0.962050 0.000000 3.006941 2.144930 2.993808 5.229204 4.419219 5.237385 3.407996 3.632711 3.774643 4.298693 4.273127 4.209384 3.531754 3.407612 3.672387 1.743267 2.116263 2.161515 0.985071 1.538635 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:.9685,-2.0623,.2173;.1248,-2.0784,-.2852;.763,-1.4916,.9766;1.8218,2.4261,.501;2.4584,-.2151,-1.0817;3.3394,-.2779,-.7009;.1232,-.0144,2.028;.5485,.6932,1.4987;1.9497,-.9458,-.6543;.3295,.1839,2.9462;1.1975,1.7475,.2255;1.7194,1.0847,-.2928;-1.2198,2.2547,-1.0104;-1.1293,1.8552,-1.8806;-.3314,2.1668,-.6123;-2.2778,.1542,.4901;-1.5752,.0801,1.1581;-1.9909,.9133,-.0571;-1.4761,-1.9524,-1.0427;-1.9446,-2.7148,-.6894;-1.8144,-1.1914,-.5166; 1.1615144 1.1031679 0.8321489 -19.12867 -19.12668 -19.12313 -19.12308 -19.12059 -19.11484 -19.11413 -1.03044 -1.01851 -1.01688 -1.01390 -1.00492 -1.00020 -0.99189 -0.54755 -0.53564 -0.53202 -0.52847 -0.52807 -0.52276 -0.52057 -0.43610 -0.41830 -0.41555 -0.40331 -0.39600 -0.39353 -0.37609 -0.33107 -0.32636 -0.32278 -0.32191 -0.32045 -0.31642 -0.31473 0.00742 0.04776 0.05245 0.05662 0.08279 0.09630 0.10809 0.11326 0.11477 0.12580 0.14218 0.15400 0.15452 0.16351 0.16624 0.16983 0.18254 0.18619 0.19729 0.20889 0.21121 0.21468 0.23044 0.23610 0.23903 0.25275 0.25859 0.26491 0.27092 0.27943 0.28342 0.28504 0.28719 0.30356 0.30694 0.35310 0.38809 0.39686 0.42725 0.45169 0.46259 0.48394 0.50246 0.52034 0.52613 0.53323 0.54747 0.55929 0.56991 0.58933 0.60649 0.61630 0.62462 0.64423 0.66232 0.66990 0.93357 0.93891 0.95910 0.96619 0.97047 0.98468 0.99428 0.99718 1.00601 1.02555 1.03421 1.04673 1.05898 1.07484 1.08561 1.09089 1.09583 1.10453 1.11635 1.13261 1.14649 1.22214 1.22969 1.24405 1.25163 1.27624 1.29032 1.30081 1.31539 1.33401 1.35362 1.35956 1.39058 1.39973 1.40989 1.43170 1.44930 1.45727 1.47769 1.49418 1.52985 1.56209 1.57984 1.58621 1.59945 1.61873 1.64040 1.64400 1.68747 1.69238 1.73796 1.75030 1.76432 1.79378 1.81615 1.85739 2.02497 2.03397 2.03625 2.04406 2.06122 2.20071 2.27156 2.30014 2.31363 2.32523 2.33932 2.36676 2.43340 2.46511 2.51229 2.59096 2.62365 2.63026 2.63866 2.69198 2.69961 2.72004 2.75860 2.76282 2.79129 2.79963 2.80628 2.83948 3.06131 3.08018 3.08759 3.09423 3.10786 3.11680 3.12398 3.13287 3.14361 3.15090 3.15507 3.17271 3.18313 3.20916 3.29356 3.30938 3.32128 3.33677 3.33801 3.37361 3.38240 3.67979 3.69817 3.71285 3.71718 3.72194 3.74897 3.75898 3.89230 3.91456 3.92031 3.92875 3.93828 3.94446 3.95390 4.99748 5.00687 5.01936 5.02139 5.03234 5.04481 5.06550 5.37075 5.39254 5.40829 5.41810 5.44294 5.48880 5.52100 5.65124 5.66565 5.67516 5.68457 5.69346 5.72024 5.74767 49.87742 49.89905 49.90230 49.91641 49.93195 49.93826 49.97315 1-A. 5.3163 2.3805 3.8911 7.0050 -47.0116 -51.7398 -43.3158 15.4174 6.5685 0.8450 0.3441 -4.3841 4.0399 15.4174 6.5685 0.8450 71.9003 -4.5028 35.9683 3.9238 -2.3832 4.4952 0.5929 17.7007 9.8783 6.9491 -683.0422 -742.0742 -265.3830 63.2108 32.1367 162.3713 47.0994 38.2428 -16.9385 -219.7905 -216.9707 -187.5314 6.0393 -4.4516 -5.1374 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:-1.7924,1.4064,.2394;-1.4091,1.2393,1.1272;-1.8139,.522,-.1764;1.2341,-.296,-2.9095;.3312,2.3227,-1.2425;-.0069,2.8852,-1.9504;-1.4211,-1.1494,-.8927;-.6352,-.9303,-1.4396;-.4595,2.0805,-.7025;-1.9834,-1.7154,-1.4353;.9367,-.2274,-1.9939;.7745,.7323,-1.8244;2.4266,-1.2669,.0976;2.9398,-.548,.4864;1.9802,-.8695,-.6819;.0264,-1.7114,1.4669;-.5665,-1.6361,.6935;.9193,-1.5858,1.0801;-.5525,.7036,2.6448;-1.167,.5457,3.3719;-.3266,-.1923,2.2977; 0.000000 0.981375 0.000000 0.977493 1.541990 0.000000 4.687629 5.063428 4.174876 0.000000 2.746891 3.133313 2.996770 3.232982 0.000000 3.189102 3.761229 3.463715 3.546910 0.965335 0.000000 2.819801 3.128174 1.860310 3.441840 3.904927 4.404196 0.000000 3.101332 3.448786 2.257023 2.461184 3.399272 3.900535 0.982231 0.000000 1.765881 2.226452 2.130762 3.658823 0.987633 1.552331 3.375329 3.104679 0.000000 3.547728 3.952966 2.572803 3.813155 4.658390 5.033631 0.964828 1.560082 4.155442 0.000000 3.886560 4.170740 3.380977 0.965119 2.726670 3.252872 2.760829 1.808943 2.990595 3.324589 0.000000 3.361993 3.706329 3.075750 1.564015 1.750616 2.293844 3.038061 2.213545 2.144541 3.707911 0.988005 0.000000 4.996653 4.696047 4.610520 3.377397 4.367128 5.230319 3.974822 3.442466 4.491587 4.690226 2.770257 3.227976 0.000000 5.125946 4.745295 4.917583 3.808594 4.246852 5.138981 4.613214 4.078818 4.458502 5.412365 3.204291 3.415814 0.965110 0.000000 4.501234 4.382516 4.072719 2.418226 3.636469 4.433497 3.419336 2.723638 3.828168 4.122252 1.795145 2.307536 0.982172 1.545707 0.000000 3.812556 3.298837 3.327964 4.755506 4.869086 5.727859 2.824695 3.081484 4.395551 3.530145 3.874029 4.167024 2.798841 3.286767 3.023795 0.000000 3.311474 3.027494 2.640100 4.244938 4.497359 5.267439 1.866319 2.247838 3.971558 2.558385 3.386156 3.707753 3.074078 3.677129 2.994152 0.977463 0.000000 4.124770 3.661233 3.673184 4.204677 4.584433 5.480162 3.091927 3.032319 4.303547 3.843103 3.360783 3.718946 1.827243 2.347730 2.177835 0.981191 1.536139 0.000000 2.795948 1.823114 3.095701 5.919563 4.302698 5.115944 4.086776 4.399842 3.620598 4.954390 4.960042 4.662110 4.387015 4.291998 4.467169 2.748601 3.046667 3.139432 0.000000 3.308235 2.361833 3.606850 6.777136 5.166698 5.928408 4.596103 5.060781 4.410979 5.374726 5.815071 5.550280 5.188484 5.136935 5.323569 3.185527 3.506385 3.761448 0.965021 0.000000 2.990194 2.142718 2.973840 5.437084 4.392179 5.255492 3.506095 3.821969 3.766250 4.358910 4.473860 4.365697 3.684487 3.751922 3.828560 1.767076 2.171598 2.230906 0.986979 1.550707 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:-.9876,-2.0177,.3452;-1.6093,-1.4478,-.1566;-.6412,-1.4278,1.0434;3.1596,.167,.38;1.3086,-1.9888,-1.1621;1.7968,-2.8047,-.9956;.1472,-.0612,2.0291;.9937,.0461,1.5425;.4658,-2.0819,-.6557;.368,-.0509,2.9683;2.2097,.1879,.2108;2.0013,-.6251,-.3106;.9992,2.3644,-1.0023;.8961,2.1656,-1.9411;1.4996,1.604,-.6336;-1.3135,1.7791,.4612;-.89,1.1993,1.1244;-.5632,2.0604,-.105;-2.5853,-.1648,-1.008;-3.5141,-.1821,-.7466;-2.1887,.5856,-.5042; 1.1338548 1.0950933 0.8218953 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= 3.55D-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 2.09159124e+00 9.36550803e-01 1.53087445e+00 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 -0.000806083 0.002534856 -0.000047850 0.000351023 0.000078447 0.001620451 -0.000506242 -0.003752801 -0.001716295 0.000905860 -0.000416728 -0.002512341 0.002601044 0.000647560 0.001342917 -0.001000132 0.002257333 -0.003020840 -0.000710385 0.001138663 0.003426129 0.002211511 0.000509785 -0.001323395 -0.001431271 -0.000021980 0.001211396 -0.002040322 -0.001756074 -0.001535231 0.000225483 -0.002305722 0.001485111 0.000200177 0.000931821 -0.000274921 0.000611441 -0.003311225 0.001355692 0.002308053 0.002521102 0.002104305 -0.002277296 0.001316995 -0.003213740 -0.000346812 -0.000973789 0.002766301 -0.002787748 0.000326942 -0.002961427 0.002612848 -0.000292733 -0.001064782 0.001391184 0.002580439 -0.000115759 -0.002046421 0.000126287 0.002980968 0.000534087 -0.002139177 -0.000506689 0.003752801 0.001814927 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361016824704 -535.361017369365 -0.000000544661 -535.361017372672 -0.000000003307 -535.361017374156 -0.000000001484 -535.361017374420 -0.000000000264 -535.361017374413 0.000000000007 -535.361017374 6 5.335115146357e+02 -2.039815253162e+03 5.840686840465e+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) PT5196.200S Mon Apr 24 17:30:34 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 -0.764771 0.409191 0.363556 0.337354 -0.760386 0.316328 -0.739180 0.389029 0.435294 0.352307 -0.766228 0.441486 -0.704117 0.303389 0.408012 -0.772249 0.367511 0.402782 -0.766692 0.320114 0.427270 0.00000 -19.13131 -19.13044 -19.12359 -19.12295 -19.12056 -19.11360 -19.11338 -1.02904 -1.01679 -1.01381 -1.01317 -1.00445 -0.99756 -0.99066 -0.54978 -0.53632 -0.53209 -0.52957 -0.52707 -0.52025 -0.51959 -0.43714 -0.41615 -0.41369 -0.40135 -0.39316 -0.39209 -0.37238 -0.33245 -0.32773 -0.32294 -0.32184 -0.32033 -0.31617 -0.31412 0.00732 0.04709 0.05226 0.05541 0.08053 0.09726 0.10718 0.11311 0.11515 0.12220 0.14302 0.15342 0.15638 0.16193 0.16580 0.16813 0.17689 0.18054 0.19731 0.20830 0.21039 0.22133 0.22992 0.23375 0.23637 0.25072 0.25991 0.26595 0.27017 0.27562 0.27842 0.28403 0.28698 0.29529 0.31191 0.33969 0.36599 0.38782 0.41035 0.45666 0.45781 0.47206 0.49938 0.51760 0.52539 0.53555 0.55050 0.55726 0.57174 0.59228 0.60301 0.61207 0.62841 0.64074 0.64786 0.66331 0.93291 0.94505 0.95197 0.97557 0.97754 0.98566 0.99722 0.99877 1.01093 1.02705 1.03329 1.04086 1.05991 1.06849 1.08097 1.08658 1.09147 1.10620 1.11681 1.12155 1.13421 1.22535 1.23452 1.24350 1.25389 1.26849 1.27551 1.29807 1.31072 1.33693 1.34073 1.35798 1.38039 1.38688 1.40067 1.41638 1.42411 1.44468 1.47064 1.47979 1.53825 1.55642 1.57830 1.59883 1.60168 1.61561 1.62446 1.63075 1.67793 1.69969 1.74137 1.75409 1.77409 1.79634 1.80862 1.84949 2.02441 2.03360 2.03492 2.04503 2.05058 2.19160 2.26334 2.28947 2.30370 2.31029 2.34118 2.34404 2.39949 2.44404 2.52045 2.56323 2.57963 2.58805 2.59975 2.68508 2.69055 2.69371 2.73685 2.73752 2.78120 2.78449 2.79171 2.82650 3.06189 3.07546 3.08197 3.08716 3.10651 3.11335 3.11825 3.13029 3.13780 3.13949 3.15488 3.16926 3.18166 3.20407 3.28859 3.30793 3.31509 3.32314 3.33555 3.37071 3.37662 3.68060 3.69547 3.70753 3.70971 3.71854 3.73734 3.74903 3.89078 3.90725 3.91117 3.92244 3.92805 3.93121 3.94713 4.99307 5.00164 5.00536 5.01560 5.02573 5.04002 5.05951 5.35274 5.38216 5.39377 5.41292 5.44167 5.48582 5.49547 5.63940 5.64913 5.66765 5.67067 5.67763 5.70798 5.74782 49.86780 49.89101 49.89592 49.91571 49.92229 49.92726 49.96098 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 -0.763802 0.399451 0.374204 0.343476 -0.750855 0.321383 -0.734281 0.379969 0.416073 0.363595 -0.747704 0.421936 -0.721056 0.311211 0.408058 -0.770328 0.367553 0.401283 -0.766421 0.324220 0.422035 -0.00000 2.19551663e+00 -8.41248424e-01 1.18640818e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5804 -2.1382 3.0155 6.6938 -32.0762 -61.7967 -41.6612 -5.6035 2.6583 -3.2342 13.1018 -16.6186 3.5168 -5.6035 2.6583 -3.2342 16.9258 -41.8341 35.9696 26.3636 -18.0931 7.1069 16.7158 13.7362 -10.8857 2.7323 -436.1766 -826.6654 -260.7890 -10.1983 26.6566 -93.4272 22.9510 4.2429 -40.6090 -262.7777 -205.9530 -183.9812 7.1835 11.9512 9.7122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3610174 3.855E-9 8.274E-5 -1.7443292,-9.2310939,10.975423,6.8460185,-1.5908764,0.6912517 C01 [X(H14O7)] -0.3056765 0.0016462 -2.6157438 0.000128963 0.000019029 -0.000015660 -0.000122505 -0.000017607 -0.000095857 -0.000034616 -0.000040184 0.000213912 -0.000019033 0.000031355 0.000042828 -0.000094144 0.000196863 -0.000105321 0.000034751 -0.000066522 0.000096776 0.000117469 0.000078002 -0.000158099 -0.000124838 -0.000052201 0.000041156 0.000041092 -0.000132438 -0.000053533 0.000027830 0.000032627 0.000044637 0.000014947 -0.000104916 -0.000103803 -0.000033119 0.000074097 0.000021619 0.000043306 0.000041073 -0.000105886 -0.000074593 -0.000064047 -0.000002552 0.000064575 -0.000032129 0.000122723 0.000063676 -0.000060158 -0.000135643 -0.000024803 0.000095848 0.000134160 -0.000085622 0.000068259 0.000005071 0.000086643 -0.000105211 0.000082985 0.000016782 0.000051865 -0.000058881 -0.000026760 -0.000013605 0.000029370 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:-1.7924,1.4064,.2394;-1.4091,1.2393,1.1272;-1.8139,.522,-.1764;1.2341,-.296,-2.9095;.3312,2.3227,-1.2425;-.0069,2.8852,-1.9504;-1.4211,-1.1494,-.8927;-.6352,-.9303,-1.4396;-.4595,2.0805,-.7025;-1.9834,-1.7154,-1.4353;.9367,-.2274,-1.9939;.7745,.7323,-1.8244;2.4266,-1.2669,.0976;2.9398,-.548,.4864;1.9802,-.8695,-.6819;.0264,-1.7114,1.4669;-.5665,-1.6361,.6935;.9193,-1.5858,1.0801;-.5525,.7036,2.6448;-1.167,.5457,3.3719;-.3266,-.1923,2.2977; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF62 water 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:-1.7924,1.4064,.2394;-1.4091,1.2393,1.1272;-1.8139,.522,-.1764;1.2341,-.296,-2.9095;.3312,2.3227,-1.2425;-.0069,2.8852,-1.9504;-1.4211,-1.1494,-.8927;-.6352,-.9303,-1.4396;-.4595,2.0805,-.7025;-1.9834,-1.7154,-1.4353;.9367,-.2274,-1.9939;.7745,.7323,-1.8244;2.4266,-1.2669,.0976;2.9398,-.548,.4864;1.9802,-.8695,-.6819;.0264,-1.7114,1.4669;-.5665,-1.6361,.6935;.9193,-1.5858,1.0801;-.5525,.7036,2.6448;-1.167,.5457,3.3719;-.3266,-.1923,2.2977; Optimization 7H2O-solo/ CONF62 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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/water/CONF62/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 1 1 1 2 3 4 5 5 5 7 7 7 8 11 11 13 13 13 16 16 16 19 19 2 3 9 19 7 11 6 9 12 8 10 17 11 12 15 14 15 18 17 18 21 20 21 0.9814 0.9775 1.7659 1.8231 1.8603 0.9651 0.9653 0.9876 1.7506 0.9822 0.9648 1.8663 1.8089 0.988 1.7951 0.9651 0.9822 1.8272 0.9775 0.9812 1.7671 0.965 0.987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 6 6 9 3 3 3 8 8 10 4 4 4 8 8 12 14 14 15 17 17 18 7 2 2 20 1 1 1 3 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 17 19 19 19 3 9 9 7 9 12 12 8 10 17 10 17 17 8 12 15 12 15 15 15 18 18 18 21 21 16 20 21 21 103.8461 104.6339 97.763 166.4085 105.2778 111.9831 99.3028 100.5421 128.3572 90.2164 106.4959 99.4958 126.2851 122.0655 106.4027 119.2636 100.4992 98.1738 108.5081 105.0764 110.6112 97.0331 103.3087 100.6403 104.8999 166.0117 112.0899 94.6759 105.1953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 7 1 5 11 13 16 1 7 1 5 11 13 16 2 8 9 12 15 18 21 2 8 9 12 15 18 21 19 11 5 11 13 16 19 19 11 5 11 13 16 19 11 1 8 3 2 1 3 11 1 8 3 2 1 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.3811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.7919 172.1871 170.2034 173.9673 172.6672 172.8479 183.9204 168.8055 182.8382 185.5067 173.7087 172.7859 182.3306 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 2 2 3 3 3 3 9 9 2 9 1 1 1 6 6 6 9 9 9 3 3 3 10 10 10 17 17 17 3 8 10 4 4 8 8 12 12 14 14 15 15 18 21 17 17 18 18 1 1 1 1 1 1 1 1 1 1 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 5 5 5 5 19 19 19 19 3 3 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 17 17 17 13 13 13 13 13 13 16 16 16 16 17 17 19 19 19 19 6 12 6 12 20 21 20 21 7 7 8 10 17 4 8 15 4 8 15 4 12 15 4 12 15 4 12 15 16 16 16 14 18 14 18 14 18 17 21 17 21 7 7 2 20 2 20 -153.3923 91.75 100.9352 -13.9226 -96.234 11.1721 163.7545 -88.8394 -58.3316 48.8986 -46.0498 -167.087 53.6515 31.1135 -97.0306 163.1048 140.8714 12.7272 -87.1374 -127.0284 -10.0826 99.2321 9.1211 126.0669 -124.6184 142.6869 -100.3673 8.9474 -62.6504 38.0767 156.759 97.7031 -149.9875 -129.3376 -17.0282 -26.3771 85.9323 125.8563 22.7763 17.9758 -85.1042 -41.8989 66.3588 -12.4478 100.8873 93.6518 -153.0131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00026 0.00027 0.00070 0.00085 0.00113 0.00144 0.00224 0.00281 0.00300 0.00393 0.00505 0.00550 0.00617 0.00653 0.00752 0.00818 0.00897 0.01010 0.01038 0.01074 0.01129 0.01177 0.01221 0.01261 0.01314 0.01361 0.01376 0.01547 0.01635 0.01658 0.01709 0.01752 0.01878 0.02048 0.02134 0.03954 0.04513 0.04756 0.05424 0.05659 0.06188 0.06359 0.40680 0.41297 0.41852 0.42620 0.43699 0.44472 0.46108 0.46680 0.47183 0.52547 0.52665 0.52670 0.52705 0.52802 Angle between NR and scaled steps= 0.69 degrees. Angle between quadratic step and forces= 76.82 degrees. 1 2 3 0.03056092 0.00069235 0.00000024 0.00060810 0.00012348 0.00012348 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 1.85453 1.84719 3.33703 3.44519 3.51548 1.82381 1.82422 1.86636 3.30819 1.85615 1.82326 3.52683 3.41841 1.86706 3.39233 1.82379 1.85604 3.45299 1.84714 1.85418 3.33929 1.82363 1.86512 1.81246 1.82621 1.70629 2.90438 1.83744 1.95447 1.73316 1.75479 2.24026 1.57457 1.85870 1.73653 2.20409 2.13044 1.85708 2.08154 1.75404 1.71346 1.89382 1.83393 1.93053 1.69355 1.80308 1.75650 1.83085 2.89745 1.95634 1.65241 1.83600 2.99116 2.89361 3.00523 2.97061 3.03630 3.01361 3.01676 3.21002 2.94621 3.19113 3.23770 3.03179 3.01568 3.18227 -2.67720 1.60134 1.76165 -0.24299 -1.67960 0.19499 2.85806 -1.55054 -1.01808 0.85344 -0.80372 -2.91622 0.93640 0.54303 -1.69350 2.84672 2.45867 0.22213 -1.52083 -2.21706 -0.17597 1.73193 0.15919 2.20028 -2.17500 2.49036 -1.75174 0.15616 -1.09346 0.66456 2.73596 1.70524 -2.61778 -2.25737 -0.29720 -0.46037 1.49980 2.19661 0.39752 0.31374 -1.48535 -0.73127 1.15818 -0.21726 1.76082 1.63453 -2.67058 -0.00009 -0.00009 -0.00000 0.00005 -0.00004 -0.00005 -0.00012 -0.00003 0.00000 -0.00011 -0.00006 -0.00003 0.00002 0.00009 0.00007 -0.00008 -0.00008 0.00000 -0.00011 -0.00007 -0.00004 -0.00006 -0.00005 0.00000 0.00007 -0.00002 -0.00002 0.00004 0.00003 -0.00009 0.00004 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00011 -0.00001 0.00001 0.00005 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 0.00004 0.00000 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00003 0.00003 0.00002 -0.00002 -0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00058 -0.00001 -0.00333 0.00722 -0.00613 -0.00010 -0.00006 0.00009 0.00660 -0.00063 -0.00015 0.00365 0.00467 -0.00009 0.00419 -0.00012 -0.00038 -0.00326 -0.00043 0.00010 -0.00123 -0.00016 0.00002 0.00045 0.02200 -0.00010 0.00217 -0.00188 -0.01713 -0.00905 0.00642 0.00063 -0.01702 0.00071 0.01062 0.00267 0.00659 -0.00060 -0.00994 -0.00343 -0.00722 0.01787 0.00011 -0.01202 0.00264 -0.00075 0.00420 -0.01549 -0.00350 -0.01345 -0.00598 0.00114 0.00506 -0.00674 0.00911 -0.00324 0.00936 0.00190 -0.00352 0.00867 0.00258 -0.01083 -0.01433 -0.00550 0.00805 0.01173 -0.05727 -0.03403 -0.06265 -0.03941 -0.01261 -0.01683 -0.01752 -0.02174 -0.06947 -0.04624 0.08274 0.07463 0.09055 0.06739 0.06450 0.07037 0.05327 0.05038 0.05625 -0.03874 -0.03818 -0.02161 -0.03513 -0.03457 -0.01801 -0.02209 -0.02153 -0.00496 -0.06288 -0.05890 -0.04650 0.02259 0.01227 0.01627 0.00595 0.01376 0.00344 -0.00681 -0.00899 -0.00611 -0.00829 0.06673 0.05135 0.00670 -0.00950 0.00262 -0.01358 -0.00052 -0.00005 -0.00329 0.00728 -0.00618 -0.00010 -0.00006 0.00013 0.00664 -0.00065 -0.00015 0.00355 0.00466 -0.00004 0.00423 -0.00012 -0.00035 -0.00328 -0.00053 0.00008 -0.00121 -0.00016 0.00005 0.00043 0.02200 -0.00034 0.00170 -0.00217 -0.01716 -0.00941 0.00621 0.00079 -0.01716 0.00074 0.01062 0.00258 0.00655 -0.00052 -0.01004 -0.00347 -0.00712 0.01787 0.00019 -0.01212 0.00262 -0.00072 0.00406 -0.01557 -0.00372 -0.01337 -0.00598 0.00104 0.00502 -0.00702 0.00877 -0.00356 0.00944 0.00167 -0.00358 0.00867 0.00257 -0.01104 -0.01427 -0.00563 0.00822 0.01169 -0.05725 -0.03410 -0.06269 -0.03954 -0.01279 -0.01696 -0.01746 -0.02163 -0.06951 -0.04633 0.08275 0.07465 0.09045 0.06720 0.06439 0.07040 0.05313 0.05032 0.05633 -0.03885 -0.03825 -0.02166 -0.03522 -0.03463 -0.01804 -0.02204 -0.02144 -0.00486 -0.06263 -0.05903 -0.04648 0.02246 0.01204 0.01634 0.00592 0.01371 0.00329 -0.00698 -0.00893 -0.00628 -0.00823 0.06681 0.05131 0.00667 -0.00953 0.00256 -0.01364 1.85401 1.84715 3.33374 3.45247 3.50929 1.82371 1.82415 1.86649 3.31482 1.85550 1.82311 3.53038 3.42307 1.86702 3.39656 1.82367 1.85568 3.44971 1.84661 1.85426 3.33808 1.82347 1.86517 1.81289 1.84821 1.70595 2.90608 1.83528 1.93731 1.72375 1.76100 2.24104 1.55742 1.85945 1.74715 2.20667 2.13700 1.85656 2.07150 1.75058 1.70634 1.91170 1.83412 1.91841 1.69616 1.80236 1.76056 1.81528 2.89373 1.94297 1.64643 1.83704 2.99618 2.88659 3.01401 2.96705 3.04575 3.01528 3.01318 3.21869 2.94878 3.18009 3.22343 3.02616 3.02390 3.19396 -2.73445 1.56724 1.69896 -0.28253 -1.69238 0.17803 2.84060 -1.57217 -1.08758 0.80711 -0.72097 -2.84157 1.02685 0.61023 -1.62912 2.91712 2.51179 0.27245 -1.46450 -2.25591 -0.21422 1.71026 0.12397 2.16566 -2.19304 2.46832 -1.77318 0.15130 -1.15609 0.60553 2.68948 1.72770 -2.60573 -2.24103 -0.29127 -0.44666 1.50309 2.18963 0.38859 0.30745 -1.49358 -0.66446 1.20949 -0.21058 1.75129 1.63709 -2.68422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000038 0.139165 0.030547 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.452549e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 386.8831311507 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) -0.0177376981 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981375 0.000000 0.977493 1.541990 0.000000 4.687629 5.063428 4.174876 0.000000 2.746891 3.133313 2.996770 3.232982 0.000000 3.189102 3.761229 3.463715 3.546910 0.965335 0.000000 2.819801 3.128174 1.860310 3.441840 3.904927 4.404196 0.000000 3.101332 3.448786 2.257023 2.461184 3.399272 3.900535 0.982231 0.000000 1.765881 2.226452 2.130762 3.658823 0.987633 1.552331 3.375329 3.104679 0.000000 3.547728 3.952966 2.572803 3.813155 4.658390 5.033631 0.964828 1.560082 4.155442 0.000000 3.886560 4.170740 3.380977 0.965119 2.726670 3.252872 2.760829 1.808943 2.990595 3.324589 0.000000 3.361993 3.706329 3.075750 1.564015 1.750616 2.293844 3.038061 2.213545 2.144541 3.707911 0.988005 0.000000 4.996653 4.696047 4.610520 3.377397 4.367128 5.230319 3.974822 3.442466 4.491587 4.690226 2.770257 3.227976 0.000000 5.125946 4.745295 4.917583 3.808594 4.246852 5.138981 4.613214 4.078818 4.458502 5.412365 3.204291 3.415814 0.965110 0.000000 4.501234 4.382516 4.072719 2.418226 3.636469 4.433497 3.419336 2.723638 3.828168 4.122252 1.795145 2.307536 0.982172 1.545707 0.000000 3.812556 3.298837 3.327964 4.755506 4.869086 5.727859 2.824695 3.081484 4.395551 3.530145 3.874029 4.167024 2.798841 3.286767 3.023795 0.000000 3.311474 3.027494 2.640100 4.244938 4.497359 5.267439 1.866319 2.247838 3.971558 2.558385 3.386156 3.707753 3.074078 3.677129 2.994152 0.977463 0.000000 4.124770 3.661233 3.673184 4.204677 4.584433 5.480162 3.091927 3.032319 4.303547 3.843103 3.360783 3.718946 1.827243 2.347730 2.177835 0.981191 1.536139 0.000000 2.795948 1.823114 3.095701 5.919563 4.302698 5.115944 4.086776 4.399842 3.620598 4.954390 4.960042 4.662110 4.387015 4.291998 4.467169 2.748601 3.046667 3.139432 0.000000 3.308235 2.361833 3.606850 6.777136 5.166698 5.928408 4.596103 5.060781 4.410979 5.374726 5.815071 5.550280 5.188484 5.136935 5.323569 3.185527 3.506385 3.761448 0.965021 0.000000 2.990194 2.142718 2.973840 5.437084 4.392179 5.255492 3.506095 3.821969 3.766250 4.358910 4.473860 4.365697 3.684487 3.751922 3.828560 1.767076 2.171598 2.230906 0.986979 1.550707 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:-.9876,-2.0177,.3452;-1.6093,-1.4478,-.1566;-.6412,-1.4278,1.0434;3.1596,.167,.38;1.3086,-1.9888,-1.1621;1.7968,-2.8047,-.9956;.1472,-.0612,2.0291;.9937,.0461,1.5425;.4658,-2.0819,-.6557;.368,-.0509,2.9683;2.2097,.1879,.2108;2.0013,-.6251,-.3106;.9992,2.3644,-1.0023;.8961,2.1656,-1.9411;1.4996,1.604,-.6336;-1.3135,1.7791,.4612;-.89,1.1993,1.1244;-.5632,2.0604,-.105;-2.5853,-.1648,-1.008;-3.5141,-.1821,-.7466;-2.1887,.5856,-.5042; 1.1338548 1.0950933 0.8218953 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= 3.55D-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 -535.361017374422 -535.361017374 1 5.335115134869e+02 -2.039815243805e+03 5.840686758384e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 2.95D+01 1.11D+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= 1.14D+00 1.50D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.24D-02 1.39D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.28D-05 6.82D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.77D-08 2.05D-05. 32 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.65D-11 6.87D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.96D-14 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.493 0.359 74.760 0.683 -0.170 75.076 72.332 -0.042 68.644 0.981 -0.160 70.232 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1822.100S Mon Apr 24 17:34:25 2023 -19.13131 -19.13044 -19.12359 -19.12295 -19.12056 -19.11360 -19.11338 -1.02904 -1.01679 -1.01381 -1.01317 -1.00445 -0.99756 -0.99066 -0.54978 -0.53632 -0.53209 -0.52957 -0.52707 -0.52025 -0.51959 -0.43714 -0.41615 -0.41369 -0.40135 -0.39316 -0.39209 -0.37238 -0.33245 -0.32773 -0.32294 -0.32184 -0.32033 -0.31617 -0.31412 0.00732 0.04709 0.05226 0.05541 0.08053 0.09726 0.10718 0.11311 0.11515 0.12220 0.14302 0.15342 0.15638 0.16193 0.16580 0.16813 0.17689 0.18054 0.19731 0.20830 0.21039 0.22133 0.22992 0.23375 0.23637 0.25072 0.25991 0.26595 0.27017 0.27562 0.27842 0.28403 0.28698 0.29529 0.31191 0.33969 0.36599 0.38782 0.41035 0.45666 0.45781 0.47206 0.49938 0.51760 0.52539 0.53555 0.55050 0.55726 0.57174 0.59228 0.60301 0.61207 0.62841 0.64074 0.64786 0.66331 0.93291 0.94505 0.95197 0.97557 0.97754 0.98566 0.99722 0.99877 1.01093 1.02705 1.03329 1.04086 1.05991 1.06849 1.08097 1.08658 1.09147 1.10620 1.11681 1.12155 1.13421 1.22535 1.23452 1.24350 1.25389 1.26849 1.27551 1.29807 1.31072 1.33693 1.34073 1.35798 1.38039 1.38688 1.40067 1.41638 1.42411 1.44468 1.47064 1.47979 1.53825 1.55642 1.57830 1.59883 1.60168 1.61561 1.62446 1.63075 1.67793 1.69969 1.74137 1.75409 1.77409 1.79634 1.80862 1.84949 2.02441 2.03360 2.03492 2.04503 2.05058 2.19160 2.26334 2.28947 2.30370 2.31029 2.34118 2.34404 2.39949 2.44404 2.52045 2.56323 2.57963 2.58805 2.59975 2.68508 2.69055 2.69371 2.73685 2.73752 2.78120 2.78449 2.79171 2.82650 3.06189 3.07546 3.08197 3.08716 3.10651 3.11335 3.11825 3.13029 3.13780 3.13949 3.15488 3.16926 3.18166 3.20407 3.28859 3.30793 3.31509 3.32314 3.33555 3.37071 3.37662 3.68060 3.69547 3.70753 3.70971 3.71854 3.73734 3.74903 3.89078 3.90725 3.91117 3.92244 3.92805 3.93121 3.94713 4.99307 5.00164 5.00536 5.01560 5.02573 5.04002 5.05951 5.35274 5.38216 5.39377 5.41292 5.44167 5.48582 5.49547 5.63940 5.64913 5.66765 5.67067 5.67763 5.70798 5.74782 49.86780 49.89101 49.89592 49.91571 49.92229 49.92726 49.96098 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 -0.763802 0.399451 0.374204 0.343476 -0.750855 0.321383 -0.734281 0.379969 0.416073 0.363595 -0.747704 0.421936 -0.721056 0.311211 0.408058 -0.770328 0.367553 0.401283 -0.766421 0.324220 0.422035 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 0.009853 -0.013399 0.009282 0.017708 -0.001787 -0.001492 -0.020167 0.00000 2.19551666e+00 -8.41248404e-01 1.18640813e+00 7.74932012e+01 3.59205309e-01 7.47603641e+01 6.82514044e-01 -1.69803366e-01 7.50756861e+01 -6.3636 -0.0010 0.0007 0.0008 4.7915 11.2651 28.1310 39.5160 49.9932 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 26.5890 39.4734 49.7738 64.1139 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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:-1.7924,1.4064,.2394;-1.4091,1.2393,1.1272;-1.8139,.522,-.1764;1.2341,-.296,-2.9095;.3312,2.3227,-1.2425;-.0069,2.8852,-1.9504;-1.4211,-1.1494,-.8927;-.6352,-.9303,-1.4396;-.4595,2.0805,-.7025;-1.9834,-1.7154,-1.4353;.9367,-.2274,-1.9939;.7745,.7323,-1.8244;2.4266,-1.2669,.0976;2.9398,-.548,.4864;1.9802,-.8695,-.6819;.0264,-1.7114,1.4669;-.5665,-1.6361,.6935;.9193,-1.5858,1.0801;-.5525,.7036,2.6448;-1.167,.5457,3.3719;-.3266,-.1923,2.2977; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.7924,1.4064,.2394;-1.4091,1.2393,1.1272;-1.8139,.522,-.1764;1.2341,-.296,-2.9095;.3312,2.3227,-1.2425;-.0069,2.8852,-1.9504;-1.4211,-1.1494,-.8927;-.6352,-.9303,-1.4396;-.4595,2.0805,-.7025;-1.9834,-1.7154,-1.4353;.9367,-.2274,-1.9939;.7745,.7323,-1.8244;2.4266,-1.2669,.0976;2.9398,-.548,.4864;1.9802,-.8695,-.6819;.0264,-1.7114,1.4669;-.5665,-1.6361,.6935;.9193,-1.5858,1.0801;-.5525,.7036,2.6448;-1.167,.5457,3.3719;-.3266,-.1923,2.2977; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF62 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 35 386.8831311507 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) -0.0177376981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981375 0.000000 0.977493 1.541990 0.000000 4.687629 5.063428 4.174876 0.000000 2.746891 3.133313 2.996770 3.232982 0.000000 3.189102 3.761229 3.463715 3.546910 0.965335 0.000000 2.819801 3.128174 1.860310 3.441840 3.904927 4.404196 0.000000 3.101332 3.448786 2.257023 2.461184 3.399272 3.900535 0.982231 0.000000 1.765881 2.226452 2.130762 3.658823 0.987633 1.552331 3.375329 3.104679 0.000000 3.547728 3.952966 2.572803 3.813155 4.658390 5.033631 0.964828 1.560082 4.155442 0.000000 3.886560 4.170740 3.380977 0.965119 2.726670 3.252872 2.760829 1.808943 2.990595 3.324589 0.000000 3.361993 3.706329 3.075750 1.564015 1.750616 2.293844 3.038061 2.213545 2.144541 3.707911 0.988005 0.000000 4.996653 4.696047 4.610520 3.377397 4.367128 5.230319 3.974822 3.442466 4.491587 4.690226 2.770257 3.227976 0.000000 5.125946 4.745295 4.917583 3.808594 4.246852 5.138981 4.613214 4.078818 4.458502 5.412365 3.204291 3.415814 0.965110 0.000000 4.501234 4.382516 4.072719 2.418226 3.636469 4.433497 3.419336 2.723638 3.828168 4.122252 1.795145 2.307536 0.982172 1.545707 0.000000 3.812556 3.298837 3.327964 4.755506 4.869086 5.727859 2.824695 3.081484 4.395551 3.530145 3.874029 4.167024 2.798841 3.286767 3.023795 0.000000 3.311474 3.027494 2.640100 4.244938 4.497359 5.267439 1.866319 2.247838 3.971558 2.558385 3.386156 3.707753 3.074078 3.677129 2.994152 0.977463 0.000000 4.124770 3.661233 3.673184 4.204677 4.584433 5.480162 3.091927 3.032319 4.303547 3.843103 3.360783 3.718946 1.827243 2.347730 2.177835 0.981191 1.536139 0.000000 2.795948 1.823114 3.095701 5.919563 4.302698 5.115944 4.086776 4.399842 3.620598 4.954390 4.960042 4.662110 4.387015 4.291998 4.467169 2.748601 3.046667 3.139432 0.000000 3.308235 2.361833 3.606850 6.777136 5.166698 5.928408 4.596103 5.060781 4.410979 5.374726 5.815071 5.550280 5.188484 5.136935 5.323569 3.185527 3.506385 3.761448 0.965021 0.000000 2.990194 2.142718 2.973840 5.437084 4.392179 5.255492 3.506095 3.821969 3.766250 4.358910 4.473860 4.365697 3.684487 3.751922 3.828560 1.767076 2.171598 2.230906 0.986979 1.550707 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:-.9876,-2.0177,.3452;-1.6093,-1.4478,-.1566;-.6412,-1.4278,1.0434;3.1596,.167,.38;1.3086,-1.9888,-1.1621;1.7968,-2.8047,-.9956;.1472,-.0612,2.0291;.9937,.0461,1.5425;.4658,-2.0819,-.6557;.368,-.0509,2.9683;2.2097,.1879,.2108;2.0013,-.6251,-.3106;.9992,2.3644,-1.0023;.8961,2.1656,-1.9411;1.4996,1.604,-.6336;-1.3135,1.7791,.4612;-.89,1.1993,1.1244;-.5632,2.0604,-.105;-2.5853,-.1648,-1.008;-3.5141,-.1821,-.7466;-2.1887,.5856,-.5042; 1.1338548 1.0950933 0.8218953 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= 3.55D-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 -535.361017374424 -535.361017374 1 5.335115152301e+02 -2.039815244266e+03 5.840686745557e+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. PT47.500S Mon Apr 24 17:34:31 2023 -19.13131 -19.13044 -19.12359 -19.12295 -19.12056 -19.11360 -19.11338 -1.02904 -1.01679 -1.01381 -1.01317 -1.00445 -0.99756 -0.99066 -0.54978 -0.53632 -0.53209 -0.52957 -0.52707 -0.52025 -0.51959 -0.43714 -0.41615 -0.41369 -0.40135 -0.39316 -0.39209 -0.37238 -0.33245 -0.32773 -0.32294 -0.32184 -0.32033 -0.31617 -0.31412 0.00732 0.04709 0.05226 0.05541 0.08053 0.09726 0.10718 0.11311 0.11515 0.12220 0.14302 0.15342 0.15638 0.16193 0.16580 0.16813 0.17689 0.18054 0.19731 0.20830 0.21039 0.22133 0.22992 0.23375 0.23637 0.25072 0.25991 0.26595 0.27017 0.27562 0.27842 0.28403 0.28698 0.29529 0.31191 0.33969 0.36599 0.38782 0.41035 0.45666 0.45781 0.47206 0.49938 0.51760 0.52539 0.53555 0.55050 0.55726 0.57174 0.59228 0.60301 0.61207 0.62841 0.64074 0.64786 0.66331 0.93291 0.94505 0.95197 0.97557 0.97754 0.98566 0.99722 0.99877 1.01093 1.02705 1.03329 1.04086 1.05991 1.06849 1.08097 1.08658 1.09147 1.10620 1.11681 1.12155 1.13421 1.22535 1.23452 1.24350 1.25389 1.26849 1.27551 1.29807 1.31072 1.33693 1.34073 1.35798 1.38039 1.38688 1.40067 1.41638 1.42411 1.44468 1.47064 1.47979 1.53825 1.55642 1.57830 1.59883 1.60168 1.61561 1.62446 1.63075 1.67793 1.69969 1.74137 1.75409 1.77409 1.79634 1.80862 1.84949 2.02441 2.03360 2.03492 2.04503 2.05058 2.19160 2.26334 2.28947 2.30370 2.31029 2.34118 2.34404 2.39949 2.44404 2.52045 2.56323 2.57963 2.58805 2.59975 2.68508 2.69055 2.69371 2.73685 2.73752 2.78120 2.78449 2.79171 2.82650 3.06189 3.07546 3.08197 3.08716 3.10651 3.11335 3.11825 3.13029 3.13780 3.13949 3.15488 3.16926 3.18166 3.20407 3.28859 3.30793 3.31509 3.32314 3.33555 3.37071 3.37662 3.68060 3.69547 3.70753 3.70971 3.71854 3.73734 3.74903 3.89078 3.90725 3.91117 3.92244 3.92805 3.93121 3.94713 4.99307 5.00164 5.00536 5.01560 5.02573 5.04002 5.05951 5.35274 5.38216 5.39377 5.41292 5.44167 5.48582 5.49547 5.63940 5.64913 5.66765 5.67067 5.67763 5.70798 5.74782 49.86780 49.89101 49.89592 49.91571 49.92229 49.92726 49.96098 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 -0.763802 0.399451 0.374204 0.343476 -0.750855 0.321383 -0.734281 0.379969 0.416073 0.363595 -0.747704 0.421936 -0.721056 0.311211 0.408058 -0.770328 0.367553 0.401283 -0.766421 0.324220 0.422035 0.00000 5.5804 -2.1382 3.0155 6.6938 -32.0762 -61.7967 -41.6612 -5.6035 2.6583 -3.2342 13.1018 -16.6186 3.5168 -5.6035 2.6583 -3.2342 16.9258 -41.8341 35.9696 26.3636 -18.0931 7.1069 16.7158 13.7362 -10.8857 2.7323 -436.1766 -826.6654 -260.7890 -10.1983 26.6566 -93.4272 22.9510 4.2429 -40.6090 -262.7777 -205.9530 -183.9812 7.1835 11.9512 9.7122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF62water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3610174 RMSD=6.099e-10 Dipole=-0.3056764,0.0016462,-2.6157438 Quadrupole=-1.7443294,-9.2310938,10.9754232,6.8460186,-1.5908764,0.6912517 PG=C01 [X(H14O7)] 0 -1.7924487495 1.4063826177 0.2393850164 0 -1.4090522325 1.2392640711 1.1271776383 0 -1.8139239037 0.5219913446 -0.176406634 0 1.2341312465 -0.296027961 -2.9094996574 0 0.3311553512 2.3227397427 -1.2425074475 0 -0.0069377293 2.8852452639 -1.9504288303 0 -1.4211353585 -1.1493694057 -0.8926630941 0 -0.6352110337 -0.9303123894 -1.4395776311 0 -0.4595072247 2.0804859392 -0.7025211267 0 -1.9833556078 -1.7153880078 -1.4352719635 0 0.9367159572 -0.227439386 -1.9939156542 0 0.7745357928 0.7323082508 -1.8244001322 0 2.4265759103 -1.2668648419 0.0975519504 0 2.9398483993 -0.5480098536 0.48644225 0 1.9801996179 -0.8694759461 -0.6818652405 0 0.0264193689 -1.7113834387 1.466918446 0 -0.5664987221 -1.6361015245 0.6934754212 0 0.9193449145 -1.5857974357 1.080075601 0 -0.5524576411 0.7036447316 2.6447757513 0 -1.1669940726 0.545716342 3.3718724219 0 -0.3265854601 -0.1922750191 2.2977341209 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.7924,1.4064,.2394;-1.4091,1.2393,1.1272;-1.8139,.522,-.1764;1.2341,-.296,-2.9095;.3312,2.3227,-1.2425;-.0069,2.8852,-1.9504;-1.4211,-1.1494,-.8927;-.6352,-.9303,-1.4396;-.4595,2.0805,-.7025;-1.9834,-1.7154,-1.4353;.9367,-.2274,-1.9939;.7745,.7323,-1.8244;2.4266,-1.2669,.0976;2.9398,-.548,.4864;1.9802,-.8695,-.6819;.0264,-1.7114,1.4669;-.5665,-1.6361,.6935;.9193,-1.5858,1.0801;-.5525,.7036,2.6448;-1.167,.5457,3.3719;-.3266,-.1923,2.2977; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF62 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 35 386.8831311507 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) -0.0177376981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981375 0.000000 0.977493 1.541990 0.000000 4.687629 5.063428 4.174876 0.000000 2.746891 3.133313 2.996770 3.232982 0.000000 3.189102 3.761229 3.463715 3.546910 0.965335 0.000000 2.819801 3.128174 1.860310 3.441840 3.904927 4.404196 0.000000 3.101332 3.448786 2.257023 2.461184 3.399272 3.900535 0.982231 0.000000 1.765881 2.226452 2.130762 3.658823 0.987633 1.552331 3.375329 3.104679 0.000000 3.547728 3.952966 2.572803 3.813155 4.658390 5.033631 0.964828 1.560082 4.155442 0.000000 3.886560 4.170740 3.380977 0.965119 2.726670 3.252872 2.760829 1.808943 2.990595 3.324589 0.000000 3.361993 3.706329 3.075750 1.564015 1.750616 2.293844 3.038061 2.213545 2.144541 3.707911 0.988005 0.000000 4.996653 4.696047 4.610520 3.377397 4.367128 5.230319 3.974822 3.442466 4.491587 4.690226 2.770257 3.227976 0.000000 5.125946 4.745295 4.917583 3.808594 4.246852 5.138981 4.613214 4.078818 4.458502 5.412365 3.204291 3.415814 0.965110 0.000000 4.501234 4.382516 4.072719 2.418226 3.636469 4.433497 3.419336 2.723638 3.828168 4.122252 1.795145 2.307536 0.982172 1.545707 0.000000 3.812556 3.298837 3.327964 4.755506 4.869086 5.727859 2.824695 3.081484 4.395551 3.530145 3.874029 4.167024 2.798841 3.286767 3.023795 0.000000 3.311474 3.027494 2.640100 4.244938 4.497359 5.267439 1.866319 2.247838 3.971558 2.558385 3.386156 3.707753 3.074078 3.677129 2.994152 0.977463 0.000000 4.124770 3.661233 3.673184 4.204677 4.584433 5.480162 3.091927 3.032319 4.303547 3.843103 3.360783 3.718946 1.827243 2.347730 2.177835 0.981191 1.536139 0.000000 2.795948 1.823114 3.095701 5.919563 4.302698 5.115944 4.086776 4.399842 3.620598 4.954390 4.960042 4.662110 4.387015 4.291998 4.467169 2.748601 3.046667 3.139432 0.000000 3.308235 2.361833 3.606850 6.777136 5.166698 5.928408 4.596103 5.060781 4.410979 5.374726 5.815071 5.550280 5.188484 5.136935 5.323569 3.185527 3.506385 3.761448 0.965021 0.000000 2.990194 2.142718 2.973840 5.437084 4.392179 5.255492 3.506095 3.821969 3.766250 4.358910 4.473860 4.365697 3.684487 3.751922 3.828560 1.767076 2.171598 2.230906 0.986979 1.550707 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:-.9876,-2.0177,.3452;-1.6093,-1.4478,-.1566;-.6412,-1.4278,1.0434;3.1596,.167,.38;1.3086,-1.9888,-1.1621;1.7968,-2.8047,-.9956;.1472,-.0612,2.0291;.9937,.0461,1.5425;.4658,-2.0819,-.6557;.368,-.0509,2.9683;2.2097,.1879,.2108;2.0013,-.6251,-.3106;.9992,2.3644,-1.0023;.8961,2.1656,-1.9411;1.4996,1.604,-.6336;-1.3135,1.7791,.4612;-.89,1.1993,1.1244;-.5632,2.0604,-.105;-2.5853,-.1648,-1.008;-3.5141,-.1821,-.7466;-2.1887,.5856,-.5042; 1.1338548 1.0950933 0.8218953 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= 3.55D-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 -535.361017374424 -535.361017374 1 5.335115152301e+02 -2.039815244266e+03 5.840686745557e+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 7.8560 157.82 0.0158 0.000 35 36 0.68461 -535.072313688 2 Singlet-A 7.8948 157.05 0.0486 0.000 34 36 0.66806 3 Singlet-A 8.0082 154.82 0.0012 0.000 31 36 -0.27493 32 36 0.59185 33 36 -0.14877 34 36 -0.10841 4 Singlet-A 8.0448 154.12 0.0900 0.000 30 36 -0.13967 31 36 0.50356 32 36 0.14365 33 36 -0.40438 33 37 0.11246 5 Singlet-A 8.0487 154.04 0.0696 0.000 31 36 0.34433 32 36 0.28440 33 36 0.50501 33 37 -0.11565 6 Singlet-A 8.1533 152.07 0.1165 0.000 30 36 0.65792 31 36 0.11497 7 Singlet-A 8.2694 149.93 0.1329 0.000 29 36 0.67533 8 Singlet-A 8.9083 139.18 0.0427 0.000 33 36 0.17282 33 37 0.44181 33 40 0.13572 34 37 0.12618 35 37 0.43450 9 Singlet-A 9.0442 137.09 0.0404 0.000 32 37 0.10744 33 37 -0.36224 34 37 -0.22905 35 37 0.50532 10 Singlet-A 9.0683 136.72 0.0084 0.000 31 38 -0.16119 31 39 -0.10802 32 36 -0.12829 32 38 -0.23800 33 37 -0.16095 34 37 0.33908 34 38 -0.17979 34 39 0.11955 35 38 0.36831 11 Singlet-A 9.0786 136.57 0.0057 0.000 31 36 0.10122 31 37 -0.10245 31 39 -0.13126 32 38 0.24528 33 37 -0.13497 34 37 0.45496 34 38 0.27241 35 38 -0.23477 12 Singlet-A 9.1254 135.87 0.0276 0.000 31 37 0.25565 31 38 0.16960 31 39 0.20817 33 37 -0.17370 34 37 0.25679 34 38 -0.23196 34 39 -0.24238 35 38 -0.15463 35 39 -0.17086 13 Singlet-A 9.2034 134.72 0.0013 0.000 31 37 0.22700 31 38 0.18165 32 38 0.34738 32 39 -0.11984 34 38 0.11714 34 39 0.11919 35 38 0.43625 14 Singlet-A 9.2277 134.36 0.0519 0.000 30 39 -0.14773 31 37 0.26816 31 39 0.17098 32 38 -0.30560 34 38 0.38927 35 39 0.25044 15 Singlet-A 9.2455 134.10 0.0071 0.000 29 38 0.10383 29 39 -0.13155 30 38 -0.15736 30 39 0.31313 31 37 0.18715 31 38 0.11908 34 39 0.38593 35 38 -0.19161 35 39 0.21868 16 Singlet-A 9.2870 133.50 0.0503 0.000 28 36 0.28262 29 37 0.10462 30 37 0.21876 31 37 -0.27953 31 38 0.17360 31 39 0.13111 32 37 -0.25653 35 39 0.32013 17 Singlet-A 9.3052 133.24 0.0116 0.000 29 37 0.18574 30 37 0.18154 31 38 0.12958 31 39 0.16169 32 37 0.54037 18 Singlet-A 9.3355 132.81 0.0241 0.000 30 37 -0.12911 30 38 0.11055 30 39 -0.20305 31 37 0.11647 31 38 -0.13666 32 38 0.21602 33 38 0.17620 34 38 -0.32917 35 39 0.37687 19 Singlet-A 9.3629 132.42 0.0114 0.000 28 36 -0.13863 29 39 0.10160 30 37 0.10111 30 38 0.15654 30 39 -0.24640 31 37 -0.11548 31 39 0.20479 32 37 -0.16993 34 39 0.42866 35 38 -0.12125 35 39 -0.23301 20 Singlet-A 9.4237 131.57 0.0068 0.000 28 36 -0.29002 29 37 0.10887 29 38 0.11693 30 37 0.38575 30 38 -0.10370 31 38 -0.20896 32 37 -0.18482 33 38 0.28666 33 39 0.12129 PT1793.200S Mon Apr 24 17:38:18 2023 -19.13131 -19.13044 -19.12359 -19.12295 -19.12056 -19.11360 -19.11338 -1.02904 -1.01679 -1.01381 -1.01317 -1.00445 -0.99756 -0.99066 -0.54978 -0.53632 -0.53209 -0.52957 -0.52707 -0.52025 -0.51959 -0.43714 -0.41615 -0.41369 -0.40135 -0.39316 -0.39209 -0.37238 -0.33245 -0.32773 -0.32294 -0.32184 -0.32033 -0.31617 -0.31412 0.00732 0.04709 0.05226 0.05541 0.08053 0.09726 0.10718 0.11311 0.11515 0.12220 0.14302 0.15342 0.15638 0.16193 0.16580 0.16813 0.17689 0.18054 0.19731 0.20830 0.21039 0.22133 0.22992 0.23375 0.23637 0.25072 0.25991 0.26595 0.27017 0.27562 0.27842 0.28403 0.28698 0.29529 0.31191 0.33969 0.36599 0.38782 0.41035 0.45666 0.45781 0.47206 0.49938 0.51760 0.52539 0.53555 0.55050 0.55726 0.57174 0.59228 0.60301 0.61207 0.62841 0.64074 0.64786 0.66331 0.93291 0.94505 0.95197 0.97557 0.97754 0.98566 0.99722 0.99877 1.01093 1.02705 1.03329 1.04086 1.05991 1.06849 1.08097 1.08658 1.09147 1.10620 1.11681 1.12155 1.13421 1.22535 1.23452 1.24350 1.25389 1.26849 1.27551 1.29807 1.31072 1.33693 1.34073 1.35798 1.38039 1.38688 1.40067 1.41638 1.42411 1.44468 1.47064 1.47979 1.53825 1.55642 1.57830 1.59883 1.60168 1.61561 1.62446 1.63075 1.67793 1.69969 1.74137 1.75409 1.77409 1.79634 1.80862 1.84949 2.02441 2.03360 2.03492 2.04503 2.05058 2.19160 2.26334 2.28947 2.30370 2.31029 2.34118 2.34404 2.39949 2.44404 2.52045 2.56323 2.57963 2.58805 2.59975 2.68508 2.69055 2.69371 2.73685 2.73752 2.78120 2.78449 2.79171 2.82650 3.06189 3.07546 3.08197 3.08716 3.10651 3.11335 3.11825 3.13029 3.13780 3.13949 3.15488 3.16926 3.18166 3.20407 3.28859 3.30793 3.31509 3.32314 3.33555 3.37071 3.37662 3.68060 3.69547 3.70753 3.70971 3.71854 3.73734 3.74903 3.89078 3.90725 3.91117 3.92244 3.92805 3.93121 3.94713 4.99307 5.00164 5.00536 5.01560 5.02573 5.04002 5.05951 5.35274 5.38216 5.39377 5.41292 5.44167 5.48582 5.49547 5.63940 5.64913 5.66765 5.67067 5.67763 5.70798 5.74782 49.86780 49.89101 49.89592 49.91571 49.92229 49.92726 49.96098 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 -0.763802 0.399451 0.374204 0.343476 -0.750855 0.321383 -0.734281 0.379969 0.416073 0.363595 -0.747704 0.421936 -0.721056 0.311211 0.408058 -0.770328 0.367553 0.401283 -0.766421 0.324220 0.422035 -0.00000 5.5804 -2.1382 3.0155 6.6938 -32.0762 -61.7967 -41.6612 -5.6035 2.6583 -3.2342 13.1018 -16.6186 3.5168 -5.6035 2.6583 -3.2342 16.9258 -41.8341 35.9696 26.3636 -18.0931 7.1069 16.7158 13.7362 -10.8857 2.7323 -436.1766 -826.6654 -260.7890 -10.1983 26.6566 -93.4272 22.9510 4.2429 -40.6090 -262.7777 -205.9530 -183.9812 7.1835 11.9512 9.7122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronicspectrum 7H2O-solo/ CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3610174 RMSD=6.099e-10 PG=C01 [X(H14O7)] 0 -1.7924487495 1.4063826177 0.2393850164 0 -1.4090522325 1.2392640711 1.1271776383 0 -1.8139239037 0.5219913446 -0.176406634 0 1.2341312465 -0.296027961 -2.9094996574 0 0.3311553512 2.3227397427 -1.2425074475 0 -0.0069377293 2.8852452639 -1.9504288303 0 -1.4211353585 -1.1493694057 -0.8926630941 0 -0.6352110337 -0.9303123894 -1.4395776311 0 -0.4595072247 2.0804859392 -0.7025211267 0 -1.9833556078 -1.7153880078 -1.4352719635 0 0.9367159572 -0.227439386 -1.9939156542 0 0.7745357928 0.7323082508 -1.8244001322 0 2.4265759103 -1.2668648419 0.0975519504 0 2.9398483993 -0.5480098536 0.48644225 0 1.9801996179 -0.8694759461 -0.6818652405 0 0.0264193689 -1.7113834387 1.466918446 0 -0.5664987221 -1.6361015245 0.6934754212 0 0.9193449145 -1.5857974357 1.080075601 0 -0.5524576411 0.7036447316 2.6447757513 0 -1.1669940726 0.545716342 3.3718724219 0 -0.3265854601 -0.1922750191 2.2977341209 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.7924,1.4064,.2394;-1.4091,1.2393,1.1272;-1.8139,.522,-.1764;1.2341,-.296,-2.9095;.3312,2.3227,-1.2425;-.0069,2.8852,-1.9504;-1.4211,-1.1494,-.8927;-.6352,-.9303,-1.4396;-.4595,2.0805,-.7025;-1.9834,-1.7154,-1.4353;.9367,-.2274,-1.9939;.7745,.7323,-1.8244;2.4266,-1.2669,.0976;2.9398,-.548,.4864;1.9802,-.8695,-.6819;.0264,-1.7114,1.4669;-.5665,-1.6361,.6935;.9193,-1.5858,1.0801;-.5525,.7036,2.6448;-1.167,.5457,3.3719;-.3266,-.1923,2.2977; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF62 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 35 386.8831311507 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) -0.0177376981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981375 0.000000 0.977493 1.541990 0.000000 4.687629 5.063428 4.174876 0.000000 2.746891 3.133313 2.996770 3.232982 0.000000 3.189102 3.761229 3.463715 3.546910 0.965335 0.000000 2.819801 3.128174 1.860310 3.441840 3.904927 4.404196 0.000000 3.101332 3.448786 2.257023 2.461184 3.399272 3.900535 0.982231 0.000000 1.765881 2.226452 2.130762 3.658823 0.987633 1.552331 3.375329 3.104679 0.000000 3.547728 3.952966 2.572803 3.813155 4.658390 5.033631 0.964828 1.560082 4.155442 0.000000 3.886560 4.170740 3.380977 0.965119 2.726670 3.252872 2.760829 1.808943 2.990595 3.324589 0.000000 3.361993 3.706329 3.075750 1.564015 1.750616 2.293844 3.038061 2.213545 2.144541 3.707911 0.988005 0.000000 4.996653 4.696047 4.610520 3.377397 4.367128 5.230319 3.974822 3.442466 4.491587 4.690226 2.770257 3.227976 0.000000 5.125946 4.745295 4.917583 3.808594 4.246852 5.138981 4.613214 4.078818 4.458502 5.412365 3.204291 3.415814 0.965110 0.000000 4.501234 4.382516 4.072719 2.418226 3.636469 4.433497 3.419336 2.723638 3.828168 4.122252 1.795145 2.307536 0.982172 1.545707 0.000000 3.812556 3.298837 3.327964 4.755506 4.869086 5.727859 2.824695 3.081484 4.395551 3.530145 3.874029 4.167024 2.798841 3.286767 3.023795 0.000000 3.311474 3.027494 2.640100 4.244938 4.497359 5.267439 1.866319 2.247838 3.971558 2.558385 3.386156 3.707753 3.074078 3.677129 2.994152 0.977463 0.000000 4.124770 3.661233 3.673184 4.204677 4.584433 5.480162 3.091927 3.032319 4.303547 3.843103 3.360783 3.718946 1.827243 2.347730 2.177835 0.981191 1.536139 0.000000 2.795948 1.823114 3.095701 5.919563 4.302698 5.115944 4.086776 4.399842 3.620598 4.954390 4.960042 4.662110 4.387015 4.291998 4.467169 2.748601 3.046667 3.139432 0.000000 3.308235 2.361833 3.606850 6.777136 5.166698 5.928408 4.596103 5.060781 4.410979 5.374726 5.815071 5.550280 5.188484 5.136935 5.323569 3.185527 3.506385 3.761448 0.965021 0.000000 2.990194 2.142718 2.973840 5.437084 4.392179 5.255492 3.506095 3.821969 3.766250 4.358910 4.473860 4.365697 3.684487 3.751922 3.828560 1.767076 2.171598 2.230906 0.986979 1.550707 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:-.9876,-2.0177,.3452;-1.6093,-1.4478,-.1566;-.6412,-1.4278,1.0434;3.1596,.167,.38;1.3086,-1.9888,-1.1621;1.7968,-2.8047,-.9956;.1472,-.0612,2.0291;.9937,.0461,1.5425;.4658,-2.0819,-.6557;.368,-.0509,2.9683;2.2097,.1879,.2108;2.0013,-.6251,-.3106;.9992,2.3644,-1.0023;.8961,2.1656,-1.9411;1.4996,1.604,-.6336;-1.3135,1.7791,.4612;-.89,1.1993,1.1244;-.5632,2.0604,-.105;-2.5853,-.1648,-1.008;-3.5141,-.1821,-.7466;-2.1887,.5856,-.5042; 1.1338548 1.0950933 0.8218953 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= 2.14D-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 -535.366511736980 -535.379915303938 -0.013403566958 -535.379976256764 -0.000060952827 -535.379987734358 -0.000011477593 -535.379994113692 -0.000006379334 -535.379994159941 -0.000000046248 -535.379994168713 -0.000000008772 -535.379994168991 -0.000000000278 -535.379994169 8 5.334633493857e+02 -2.039938636055e+03 5.842212553949e+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. PT489.500S Mon Apr 24 17:39:19 2023 -19.13102 -19.13024 -19.12333 -19.12283 -19.12031 -19.11350 -19.11329 -1.02815 -1.01585 -1.01274 -1.01215 -1.00338 -0.99649 -0.98956 -0.54880 -0.53528 -0.53101 -0.52833 -0.52591 -0.51926 -0.51853 -0.43724 -0.41623 -0.41391 -0.40147 -0.39339 -0.39239 -0.37269 -0.33271 -0.32801 -0.32314 -0.32208 -0.32060 -0.31640 -0.31437 0.00612 0.04538 0.05069 0.05367 0.07858 0.09549 0.10571 0.11265 0.11442 0.12069 0.14194 0.15190 0.15523 0.15976 0.16392 0.16670 0.17523 0.17934 0.19496 0.20582 0.20775 0.21796 0.22614 0.23019 0.23357 0.24700 0.25674 0.26249 0.26817 0.27267 0.27525 0.27977 0.28299 0.29343 0.30169 0.33010 0.34987 0.36821 0.39397 0.41463 0.44385 0.45109 0.48043 0.49085 0.49195 0.49632 0.51499 0.51970 0.53332 0.54517 0.55297 0.56149 0.56997 0.57276 0.57795 0.58209 0.60635 0.63864 0.64437 0.66778 0.67903 0.68819 0.70462 0.70904 0.72135 0.73462 0.74784 0.76122 0.78149 0.80098 0.80268 0.82086 0.83251 0.85105 0.85345 0.86475 0.86831 0.87282 0.87580 0.88600 0.91067 0.92023 0.92562 0.93327 0.94513 0.95039 0.95903 0.97138 0.98297 0.99384 1.00185 1.01454 1.02020 1.03232 1.04720 1.05113 1.05354 1.06222 1.07193 1.08028 1.09623 1.10431 1.11461 1.12185 1.12746 1.13427 1.16027 1.16432 1.18356 1.20378 1.21005 1.22357 1.22646 1.26236 1.27189 1.28419 1.30417 1.30556 1.31363 1.33457 1.34216 1.36092 1.37368 1.38038 1.40586 1.42578 1.44170 1.45676 1.48315 1.49127 1.52001 1.52073 1.53736 1.54747 1.57148 1.57917 1.59281 1.60714 1.61234 1.63844 1.65515 1.70167 1.71757 1.73146 1.75362 1.80983 1.84531 1.85881 1.91359 1.97218 2.00468 2.04299 2.10737 2.16462 2.18809 2.19482 2.21762 2.22047 2.31038 2.31846 2.33314 2.69613 2.70563 2.72262 2.73127 2.74276 2.75130 2.75946 2.78383 2.81392 2.85049 2.85710 2.86340 2.94922 3.00526 3.06996 3.08560 3.13556 3.15152 3.17361 3.20052 3.20657 3.23279 3.23534 3.24674 3.24910 3.28304 3.30926 3.31534 3.32779 3.34235 3.36380 3.37609 3.39034 3.41726 3.43570 3.44190 3.44706 3.47107 3.47379 3.48463 3.49696 3.50712 3.52113 3.53182 3.54192 3.56360 3.56668 3.60666 3.63445 3.78759 3.80378 3.81046 3.83375 3.87962 3.93810 3.97680 4.01875 4.02457 4.03891 4.04941 4.07615 4.11463 4.13122 4.13944 4.14901 4.17454 4.20079 4.20695 4.21232 4.26316 4.31014 4.31470 4.32432 4.34263 4.37405 4.40575 4.42309 4.63537 4.63842 4.64485 4.65464 4.65788 4.73882 4.77350 4.82904 4.84563 4.85521 4.85841 4.88069 4.88951 4.89773 5.02009 5.02424 5.02984 5.03907 5.04572 5.14407 5.14543 5.16103 5.18297 5.19198 5.19943 5.20783 5.25826 5.26198 5.27073 5.28399 5.28480 5.30443 5.30847 5.32456 5.33572 5.34332 5.35892 5.37883 5.38286 5.39664 5.40770 5.41694 5.42862 5.43758 5.45225 5.46238 5.46718 5.52288 5.53590 5.57468 5.58208 5.58764 5.59361 5.59862 5.60156 5.61006 5.63302 5.65296 5.68719 5.70760 5.72315 5.73693 5.75916 5.77915 5.80231 5.83417 5.83445 5.88276 5.91134 5.93034 6.92528 6.94025 6.95738 6.97546 6.98573 6.99640 7.00429 7.01938 7.02541 7.03722 7.07630 7.08765 7.10479 7.16897 14.36008 14.36201 14.36684 14.37215 14.37653 14.38405 14.38781 14.39165 14.39705 14.40802 14.41581 14.41696 14.43314 14.44358 14.45901 14.46597 14.47470 14.47962 14.48088 14.48974 14.50413 14.66724 14.67062 14.67358 14.67755 14.68376 14.69071 14.69855 15.05344 15.06025 15.06563 15.06946 15.07154 15.08513 15.08860 50.00501 50.00923 50.01448 50.02436 50.05555 50.06111 50.08280 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 -0.840667 0.436085 0.399012 0.298651 -0.808719 0.296506 -0.708288 0.413417 0.499195 0.322609 -0.748478 0.473868 -0.776606 0.286315 0.479921 -0.841009 0.390453 0.442498 -0.813389 0.296361 0.502262 -0.00000 5.4123 -2.0380 2.8851 6.4630 -32.1302 -60.7022 -41.2681 -5.3603 2.6284 -3.0485 12.5699 -16.0020 3.4321 -5.3603 2.6284 -3.0485 16.6086 -39.8572 35.0029 25.3844 -17.6945 6.8418 15.9850 13.1080 -10.8071 2.6754 -438.9433 -812.9106 -258.3539 -9.6527 27.2402 -90.2231 20.9683 4.0606 -39.3607 -259.9586 -204.5386 -183.1666 8.7300 10.9155 9.2463 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3799942 RMSD=8.768e-09 Dipole=-0.2778183,-0.0003785,-2.5275212 Quadrupole=-1.7268473,-8.8313734,10.5582207,6.5945922,-1.5136017,0.7264827 PG=C01 [X(H14O7)] 0 -1.7924487495 1.4063826177 0.2393850164 0 -1.4090522325 1.2392640711 1.1271776383 0 -1.8139239037 0.5219913446 -0.176406634 0 1.2341312465 -0.296027961 -2.9094996574 0 0.3311553512 2.3227397427 -1.2425074475 0 -0.0069377293 2.8852452639 -1.9504288303 0 -1.4211353585 -1.1493694057 -0.8926630941 0 -0.6352110337 -0.9303123894 -1.4395776311 0 -0.4595072247 2.0804859392 -0.7025211267 0 -1.9833556078 -1.7153880078 -1.4352719635 0 0.9367159572 -0.227439386 -1.9939156542 0 0.7745357928 0.7323082508 -1.8244001322 0 2.4265759103 -1.2668648419 0.0975519504 0 2.9398483993 -0.5480098536 0.48644225 0 1.9801996179 -0.8694759461 -0.6818652405 0 0.0264193689 -1.7113834387 1.466918446 0 -0.5664987221 -1.6361015245 0.6934754212 0 0.9193449145 -1.5857974357 1.080075601 0 -0.5524576411 0.7036447316 2.6447757513 0 -1.1669940726 0.545716342 3.3718724219 0 -0.3265854601 -0.1922750191 2.2977341209